Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_water.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-66134.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= 66136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 15-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=water) ---------------------------------------------------------------------- 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=1,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.01076 SCF Done: E(RM062X) = -1794.88251895 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96703 -25.28491 -25.27460 -19.64746 -14.86397 Alpha occ. eigenvalues -- -14.80410 -14.77432 -14.77232 -14.76451 -10.65392 Alpha occ. eigenvalues -- -10.64985 -10.63653 -10.62742 -10.62708 -10.60798 Alpha occ. eigenvalues -- -10.60647 -10.60177 -10.60003 -10.59935 -10.59073 Alpha occ. eigenvalues -- -10.58453 -10.57920 -10.57846 -10.57766 -10.57332 Alpha occ. eigenvalues -- -10.57142 -10.57040 -10.56946 -10.56635 -10.56362 Alpha occ. eigenvalues -- -10.54034 -8.31317 -6.23286 -6.23065 -6.22882 Alpha occ. eigenvalues -- -1.38077 -1.37613 -1.21522 -1.16410 -1.08906 Alpha occ. eigenvalues -- -1.02590 -1.02558 -0.98714 -0.98538 -0.95978 Alpha occ. eigenvalues -- -0.92896 -0.90412 -0.89851 -0.87105 -0.86447 Alpha occ. eigenvalues -- -0.86357 -0.84242 -0.82205 -0.76504 -0.74361 Alpha occ. eigenvalues -- -0.72942 -0.72608 -0.72391 -0.71329 -0.69209 Alpha occ. eigenvalues -- -0.68536 -0.66936 -0.65418 -0.63868 -0.62904 Alpha occ. eigenvalues -- -0.62291 -0.61620 -0.60560 -0.59499 -0.57964 Alpha occ. eigenvalues -- -0.57523 -0.57153 -0.56648 -0.55533 -0.54629 Alpha occ. eigenvalues -- -0.53998 -0.53657 -0.52740 -0.52210 -0.51260 Alpha occ. eigenvalues -- -0.50975 -0.50697 -0.50321 -0.50081 -0.49285 Alpha occ. eigenvalues -- -0.48367 -0.47548 -0.47152 -0.46804 -0.46013 Alpha occ. eigenvalues -- -0.44881 -0.44833 -0.43877 -0.43379 -0.43086 Alpha occ. eigenvalues -- -0.42889 -0.42739 -0.42181 -0.41994 -0.41213 Alpha occ. eigenvalues -- -0.40248 -0.39670 -0.37332 -0.36615 -0.35765 Alpha occ. eigenvalues -- -0.35354 -0.34182 -0.34063 -0.33227 -0.32562 Alpha occ. eigenvalues -- -0.31846 -0.30414 -0.27902 Alpha virt. eigenvalues -- -0.03312 0.00490 0.01619 0.01952 0.02885 Alpha virt. eigenvalues -- 0.03959 0.04988 0.07757 0.07992 0.08823 Alpha virt. eigenvalues -- 0.12308 0.12812 0.13602 0.14483 0.15080 Alpha virt. eigenvalues -- 0.15921 0.16312 0.17149 0.17768 0.18493 Alpha virt. eigenvalues -- 0.18796 0.19173 0.19300 0.19806 0.20520 Alpha virt. eigenvalues -- 0.21158 0.21233 0.21483 0.22441 0.22933 Alpha virt. eigenvalues -- 0.23051 0.23568 0.24496 0.24714 0.25174 Alpha virt. eigenvalues -- 0.25637 0.26113 0.26434 0.27384 0.28930 Alpha virt. eigenvalues -- 0.29405 0.29570 0.29980 0.31071 0.31481 Alpha virt. eigenvalues -- 0.32902 0.33552 0.33959 0.34617 0.36281 Alpha virt. eigenvalues -- 0.36824 0.37196 0.38414 0.39464 0.40979 Alpha virt. eigenvalues -- 0.41766 0.42112 0.42972 0.44259 0.44715 Alpha virt. eigenvalues -- 0.47690 0.47903 0.48667 0.49761 0.52561 Alpha virt. eigenvalues -- 0.52914 0.54134 0.54176 0.55015 0.55882 Alpha virt. eigenvalues -- 0.56095 0.56315 0.56864 0.57267 0.58007 Alpha virt. eigenvalues -- 0.58404 0.59066 0.59246 0.59424 0.60395 Alpha virt. eigenvalues -- 0.60578 0.61501 0.61977 0.62521 0.62614 Alpha virt. eigenvalues -- 0.62950 0.63197 0.63698 0.63918 0.64458 Alpha virt. eigenvalues -- 0.65557 0.65692 0.66385 0.66592 0.67565 Alpha virt. eigenvalues -- 0.67917 0.69381 0.69761 0.69825 0.70299 Alpha virt. eigenvalues -- 0.70603 0.70943 0.71254 0.71597 0.72577 Alpha virt. eigenvalues -- 0.73257 0.74702 0.75298 0.76327 0.77129 Alpha virt. eigenvalues -- 0.77303 0.78150 0.78940 0.79771 0.80604 Alpha virt. eigenvalues -- 0.81092 0.82021 0.82752 0.83087 0.83385 Alpha virt. eigenvalues -- 0.83572 0.84107 0.84391 0.85136 0.85587 Alpha virt. eigenvalues -- 0.86441 0.87058 0.87547 0.87990 0.88310 Alpha virt. eigenvalues -- 0.88793 0.89093 0.89211 0.90255 0.90825 Alpha virt. eigenvalues -- 0.91343 0.91451 0.92364 0.92608 0.92871 Alpha virt. eigenvalues -- 0.93583 0.93933 0.94987 0.95186 0.95548 Alpha virt. eigenvalues -- 0.96663 0.97889 0.98060 0.99350 0.99906 Alpha virt. eigenvalues -- 1.00131 1.00957 1.02130 1.02715 1.03477 Alpha virt. eigenvalues -- 1.03938 1.04360 1.05051 1.06027 1.06772 Alpha virt. eigenvalues -- 1.08068 1.08709 1.09248 1.11100 1.12745 Alpha virt. eigenvalues -- 1.14309 1.15378 1.16456 1.17289 1.18511 Alpha virt. eigenvalues -- 1.19124 1.19856 1.20804 1.21173 1.21845 Alpha virt. eigenvalues -- 1.23064 1.24133 1.25532 1.27110 1.27387 Alpha virt. eigenvalues -- 1.27953 1.28759 1.29088 1.30114 1.31504 Alpha virt. eigenvalues -- 1.31990 1.32789 1.34432 1.35526 1.36629 Alpha virt. eigenvalues -- 1.36999 1.37842 1.39113 1.39805 1.41163 Alpha virt. eigenvalues -- 1.41702 1.42077 1.42321 1.43112 1.43413 Alpha virt. eigenvalues -- 1.43712 1.43795 1.44365 1.45062 1.45854 Alpha virt. eigenvalues -- 1.47946 1.48332 1.48801 1.49280 1.49396 Alpha virt. eigenvalues -- 1.50286 1.51681 1.52642 1.54073 1.54548 Alpha virt. eigenvalues -- 1.55766 1.56442 1.57251 1.57846 1.58509 Alpha virt. eigenvalues -- 1.60997 1.63446 1.65849 1.65968 1.67208 Alpha virt. eigenvalues -- 1.68231 1.70402 1.71446 1.72381 1.74215 Alpha virt. eigenvalues -- 1.76299 1.77015 1.78795 1.79104 1.79776 Alpha virt. eigenvalues -- 1.80846 1.80932 1.81886 1.82568 1.83839 Alpha virt. eigenvalues -- 1.84403 1.84899 1.85589 1.85922 1.86258 Alpha virt. eigenvalues -- 1.87457 1.87632 1.89121 1.89873 1.90514 Alpha virt. eigenvalues -- 1.91117 1.91628 1.92995 1.94608 1.95959 Alpha virt. eigenvalues -- 1.96199 1.97010 1.97084 1.97460 1.97681 Alpha virt. eigenvalues -- 1.98084 1.98453 1.99946 2.00325 2.00965 Alpha virt. eigenvalues -- 2.01254 2.01453 2.02826 2.03263 2.04263 Alpha virt. eigenvalues -- 2.05063 2.05520 2.05714 2.08010 2.09068 Alpha virt. eigenvalues -- 2.09479 2.09877 2.10450 2.10879 2.11730 Alpha virt. eigenvalues -- 2.13074 2.13648 2.14238 2.14508 2.15724 Alpha virt. eigenvalues -- 2.16507 2.16828 2.18963 2.19622 2.20186 Alpha virt. eigenvalues -- 2.22015 2.22424 2.24733 2.25227 2.26270 Alpha virt. eigenvalues -- 2.27222 2.28082 2.28333 2.29074 2.29599 Alpha virt. eigenvalues -- 2.30573 2.30733 2.31300 2.32209 2.32325 Alpha virt. eigenvalues -- 2.33272 2.34529 2.34640 2.36273 2.36544 Alpha virt. eigenvalues -- 2.38328 2.38687 2.38820 2.40437 2.40948 Alpha virt. eigenvalues -- 2.42039 2.42403 2.42952 2.43781 2.44385 Alpha virt. eigenvalues -- 2.44965 2.46701 2.47622 2.48235 2.49199 Alpha virt. eigenvalues -- 2.50264 2.51144 2.51854 2.52126 2.53317 Alpha virt. eigenvalues -- 2.53725 2.55200 2.55919 2.56020 2.57629 Alpha virt. eigenvalues -- 2.58856 2.59511 2.60062 2.60441 2.60667 Alpha virt. eigenvalues -- 2.61075 2.61521 2.62343 2.63674 2.64382 Alpha virt. eigenvalues -- 2.64857 2.66486 2.66837 2.67715 2.68105 Alpha virt. eigenvalues -- 2.68658 2.70382 2.70970 2.71056 2.71598 Alpha virt. eigenvalues -- 2.73997 2.74854 2.76470 2.77138 2.78248 Alpha virt. eigenvalues -- 2.78499 2.79766 2.81134 2.81849 2.84280 Alpha virt. eigenvalues -- 2.84829 2.85723 2.86022 2.87919 2.89735 Alpha virt. eigenvalues -- 2.90564 2.92287 2.92652 2.94330 2.96424 Alpha virt. eigenvalues -- 2.98544 2.99146 3.02800 3.05689 3.05908 Alpha virt. eigenvalues -- 3.06411 3.08495 3.10856 3.11749 3.13423 Alpha virt. eigenvalues -- 3.16302 3.18219 3.19785 3.20231 3.20316 Alpha virt. eigenvalues -- 3.22397 3.24164 3.26233 3.29686 3.30693 Alpha virt. eigenvalues -- 3.35323 3.35849 3.37542 3.39336 3.45321 Alpha virt. eigenvalues -- 3.45645 3.46406 3.47255 3.49890 3.51138 Alpha virt. eigenvalues -- 3.51845 3.55703 3.57622 3.77689 3.81973 Alpha virt. eigenvalues -- 3.82846 4.01152 4.04249 4.06754 4.09993 Alpha virt. eigenvalues -- 4.10290 4.11807 4.15225 4.16745 4.17215 Alpha virt. eigenvalues -- 4.18713 4.20061 4.25049 4.29548 4.33684 Alpha virt. eigenvalues -- 4.37858 4.38395 4.43156 4.43710 4.45201 Alpha virt. eigenvalues -- 4.45912 4.50304 4.53696 4.61964 4.64877 Alpha virt. eigenvalues -- 4.65447 4.77673 4.87990 4.91634 5.33614 Alpha virt. eigenvalues -- 5.76017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.319659 -0.000084 -0.000000 0.000072 0.000108 -0.089600 2 F -0.000084 9.118055 -0.000001 0.000016 -0.001607 -0.000001 3 F -0.000000 -0.000001 9.094956 0.000000 -0.000000 -0.000000 4 O 0.000072 0.000016 0.000000 8.252966 -0.004318 0.002846 5 N 0.000108 -0.001607 -0.000000 -0.004318 6.796670 0.000012 6 N -0.089600 -0.000001 -0.000000 0.002846 0.000012 6.900144 7 N -0.000002 -0.000007 -0.000000 -0.013017 0.260599 0.000002 8 N 0.000000 0.000027 -0.000000 -0.000009 -0.083981 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003851 0.001167 0.000000 0.225931 -0.044188 -0.003434 11 C -0.061489 -0.005252 -0.000000 -0.066653 0.003844 -0.065407 12 C 0.003611 -0.001107 -0.000000 -0.049197 0.232199 -0.003481 13 C -0.000245 -0.061126 0.000033 -0.061423 -0.015583 0.000019 14 C 0.003369 0.000086 -0.000000 -0.003734 -0.000094 -0.006499 15 C 0.318403 -0.000029 0.000000 -0.002835 0.000467 0.457027 16 C -0.000060 0.269318 0.003203 0.003063 0.000567 -0.000001 17 C 0.000004 0.002864 0.003131 -0.007424 0.000279 0.000003 18 C -0.083276 -0.000000 -0.000000 0.000316 -0.000005 0.437152 19 C -0.000001 -0.039678 -0.039409 -0.000048 0.000039 0.000000 20 C -0.000000 -0.000013 -0.042468 0.000898 0.000017 0.000000 21 C -0.000003 0.000798 0.000000 -0.000177 0.385474 -0.000000 22 C 0.323095 0.000000 0.000000 -0.000013 -0.000001 -0.118304 23 C -0.000000 0.002403 0.286236 -0.000016 0.000019 0.000000 24 C 0.003881 0.000000 -0.000000 0.000022 -0.000000 -0.070876 25 C 0.000000 -0.000002 0.000000 0.000165 -0.119578 -0.000000 26 C 0.000228 0.000000 0.000000 0.000000 0.000000 0.004816 27 C 0.000104 -0.000000 0.000000 -0.000100 0.000000 -0.009159 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 -0.001091 0.010216 0.000000 0.003144 0.000009 0.003778 33 H -0.002186 0.000200 0.000000 -0.000478 -0.037147 0.001635 34 H 0.001985 0.008633 0.000000 0.003520 -0.032461 0.000210 35 H 0.000221 -0.000001 -0.000000 0.006821 -0.000002 0.007637 36 H -0.000157 0.000005 0.000000 -0.000443 -0.000001 0.000284 37 H 0.000805 0.000000 0.000000 0.000224 0.000001 -0.000323 38 H 0.000006 0.000002 0.000000 0.293285 -0.006320 -0.000005 39 H -0.000000 -0.000019 -0.000021 0.016737 0.000033 -0.000000 40 H 0.000000 -0.000779 -0.001734 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001114 0.000003 -0.000001 0.000000 42 H -0.000000 0.001741 -0.000000 -0.000000 -0.042206 -0.000000 43 H -0.028616 0.000000 -0.000000 -0.000000 0.000000 0.003870 44 H 0.000000 -0.000000 0.000000 0.000003 0.004930 0.000000 45 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000014 46 H 0.000103 -0.000000 -0.000000 0.000430 -0.000000 0.014736 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 -0.003851 -0.061489 0.003611 2 F -0.000007 0.000027 0.000000 0.001167 -0.005252 -0.001107 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013017 -0.000009 -0.000000 0.225931 -0.066653 -0.049197 5 N 0.260599 -0.083981 0.000000 -0.044188 0.003844 0.232199 6 N 0.000002 0.000000 -0.000000 -0.003434 -0.065407 -0.003481 7 N 6.846104 -0.068776 -0.000000 -0.000387 0.000074 -0.058654 8 N -0.068776 6.767589 0.000000 -0.000120 0.000000 0.005375 9 N -0.000000 0.000000 6.718746 -0.000000 0.000000 0.000000 10 C -0.000387 -0.000120 -0.000000 4.936517 0.355645 0.340917 11 C 0.000074 0.000000 0.000000 0.355645 5.122535 -0.054560 12 C -0.058654 0.005375 0.000000 0.340917 -0.054560 5.028699 13 C -0.000992 -0.000788 -0.000000 0.285041 -0.070737 -0.071493 14 C -0.000001 -0.000000 -0.000000 -0.045691 0.357959 0.005438 15 C -0.000019 0.000000 0.000000 -0.044523 0.319964 -0.008477 16 C 0.000079 -0.000328 0.000000 -0.047816 0.001029 -0.005311 17 C 0.000776 -0.000120 -0.000000 -0.042225 -0.004179 0.004277 18 C 0.000000 -0.000000 -0.000000 0.000308 0.004750 -0.000160 19 C -0.000002 -0.000039 0.000000 0.005350 0.000138 -0.000121 20 C -0.000083 0.000021 0.000000 0.005418 -0.000072 -0.000083 21 C -0.110747 0.508807 0.000000 -0.002348 -0.000008 -0.035547 22 C 0.000000 -0.000000 -0.000000 0.000070 0.002795 -0.000286 23 C 0.000007 -0.000002 0.000000 -0.000052 -0.000002 0.000001 24 C 0.000000 0.000000 0.000012 -0.000004 -0.000088 0.000011 25 C 0.471412 0.459891 0.000000 0.000500 0.000008 0.008333 26 C 0.000000 0.000000 -0.000099 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000097 -0.000002 -0.000017 0.000000 28 C -0.000000 -0.000000 0.000397 -0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000457 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.100095 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.900333 0.000000 0.000000 0.000000 32 H 0.000005 -0.000000 -0.000000 -0.034486 0.388638 -0.004747 33 H 0.000303 -0.000200 -0.000000 -0.038650 -0.008597 0.383578 34 H 0.003981 0.000248 0.000000 -0.028133 -0.001863 0.375088 35 H 0.000001 0.000000 -0.000000 -0.008251 -0.033175 0.000237 36 H 0.000000 -0.000000 0.000000 -0.006609 -0.033786 0.000062 37 H 0.000000 0.000000 0.000000 0.004652 -0.031614 -0.000069 38 H 0.042370 0.000208 -0.000000 -0.031844 0.006717 -0.007141 39 H -0.000035 -0.000001 -0.000000 -0.012154 -0.000123 0.000506 40 H 0.000000 -0.000000 0.000000 -0.000080 0.000002 0.000001 41 H -0.000001 0.000000 0.000000 -0.000094 0.000001 0.000001 42 H 0.002677 -0.027077 0.000000 -0.000022 0.000008 0.001601 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000032 0.000000 44 H -0.046589 -0.039972 -0.000000 0.000005 0.000000 -0.000132 45 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000001 -0.000063 -0.000001 47 H -0.000000 -0.000000 0.000555 0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000540 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000245 0.003369 0.318403 -0.000060 0.000004 -0.083276 2 F -0.061126 0.000086 -0.000029 0.269318 0.002864 -0.000000 3 F 0.000033 -0.000000 0.000000 0.003203 0.003131 -0.000000 4 O -0.061423 -0.003734 -0.002835 0.003063 -0.007424 0.000316 5 N -0.015583 -0.000094 0.000467 0.000567 0.000279 -0.000005 6 N 0.000019 -0.006499 0.457027 -0.000001 0.000003 0.437152 7 N -0.000992 -0.000001 -0.000019 0.000079 0.000776 0.000000 8 N -0.000788 -0.000000 0.000000 -0.000328 -0.000120 -0.000000 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.285041 -0.045691 -0.044523 -0.047816 -0.042225 0.000308 11 C -0.070737 0.357959 0.319964 0.001029 -0.004179 0.004750 12 C -0.071493 0.005438 -0.008477 -0.005311 0.004277 -0.000160 13 C 5.218136 -0.011851 0.006030 0.446160 0.517076 0.000012 14 C -0.011851 4.963938 -0.054518 -0.000685 0.000190 0.000282 15 C 0.006030 -0.054518 5.135699 0.000147 -0.000135 -0.072834 16 C 0.446160 -0.000685 0.000147 4.619816 -0.019770 -0.000000 17 C 0.517076 0.000190 -0.000135 -0.019770 4.934911 -0.000000 18 C 0.000012 0.000282 -0.072834 -0.000000 -0.000000 4.710192 19 C -0.080626 -0.000033 -0.000000 0.468540 -0.037586 0.000000 20 C -0.042776 -0.000039 0.000002 -0.034902 0.463592 -0.000000 21 C 0.002899 -0.000000 -0.000006 0.003955 -0.000167 0.000000 22 C -0.000001 -0.000066 -0.069772 0.000000 -0.000000 0.526296 23 C -0.029344 0.000016 0.000000 -0.005257 -0.014173 0.000000 24 C 0.000000 -0.000010 0.013616 0.000000 -0.000000 0.340275 25 C 0.000888 0.000000 0.000000 0.000022 0.000759 -0.000000 26 C 0.000000 -0.000000 -0.000077 -0.000000 -0.000000 -0.049209 27 C -0.000000 -0.000006 -0.000130 0.000000 0.000000 -0.040311 28 C -0.000000 0.000000 0.000003 0.000000 0.000000 0.006572 29 C -0.000000 -0.000000 -0.000019 0.000000 0.000000 0.006786 30 C 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000600 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000002 32 H -0.010659 -0.031336 -0.036796 0.001151 0.000205 -0.000092 33 H 0.006179 -0.000167 0.003604 0.000132 -0.000086 0.001210 34 H -0.004103 -0.000032 0.000648 0.001433 -0.000469 -0.000015 35 H -0.000433 0.395177 -0.010555 -0.000023 0.000428 0.000117 36 H 0.006988 0.385797 0.005903 0.000537 0.001678 -0.000003 37 H 0.000065 0.389823 -0.002002 0.000030 0.000002 -0.000081 38 H 0.000358 -0.000060 -0.000051 0.000100 0.000439 -0.000001 39 H -0.037567 0.000407 -0.000023 0.004560 0.374199 -0.000000 40 H 0.005133 0.000000 -0.000000 -0.025641 -0.000176 -0.000000 41 H 0.003430 -0.000001 -0.000000 0.000302 -0.028565 -0.000000 42 H -0.000006 -0.000000 0.000001 -0.000160 -0.000010 -0.000000 43 H -0.000000 0.000001 0.002188 -0.000000 0.000000 -0.005132 44 H 0.000011 0.000000 -0.000000 0.000001 0.000013 0.000000 45 H 0.000000 0.000000 -0.000002 -0.000000 -0.000000 -0.010212 46 H 0.000000 0.000001 -0.000337 -0.000000 0.000000 -0.010717 47 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000160 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000160 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000003 0.323095 -0.000000 0.003881 2 F -0.039678 -0.000013 0.000798 0.000000 0.002403 0.000000 3 F -0.039409 -0.042468 0.000000 0.000000 0.286236 -0.000000 4 O -0.000048 0.000898 -0.000177 -0.000013 -0.000016 0.000022 5 N 0.000039 0.000017 0.385474 -0.000001 0.000019 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.118304 0.000000 -0.070876 7 N -0.000002 -0.000083 -0.110747 0.000000 0.000007 0.000000 8 N -0.000039 0.000021 0.508807 -0.000000 -0.000002 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000012 10 C 0.005350 0.005418 -0.002348 0.000070 -0.000052 -0.000004 11 C 0.000138 -0.000072 -0.000008 0.002795 -0.000002 -0.000088 12 C -0.000121 -0.000083 -0.035547 -0.000286 0.000001 0.000011 13 C -0.080626 -0.042776 0.002899 -0.000001 -0.029344 0.000000 14 C -0.000033 -0.000039 -0.000000 -0.000066 0.000016 -0.000010 15 C -0.000000 0.000002 -0.000006 -0.069772 0.000000 0.013616 16 C 0.468540 -0.034902 0.003955 0.000000 -0.005257 0.000000 17 C -0.037586 0.463592 -0.000167 -0.000000 -0.014173 -0.000000 18 C 0.000000 -0.000000 0.000000 0.526296 0.000000 0.340275 19 C 5.192718 -0.085913 0.000184 0.000000 0.471478 0.000000 20 C -0.085913 5.044331 0.000034 0.000000 0.521065 -0.000000 21 C 0.000184 0.000034 4.699141 0.000000 -0.000098 -0.000000 22 C 0.000000 0.000000 0.000000 5.428888 -0.000000 -0.076078 23 C 0.471478 0.521065 -0.000098 -0.000000 4.474450 -0.000000 24 C 0.000000 -0.000000 -0.000000 -0.076078 -0.000000 4.832780 25 C -0.000022 -0.000027 -0.125894 0.000000 -0.000001 0.000000 26 C 0.000000 -0.000000 0.000000 -0.018509 0.000000 0.551261 27 C -0.000000 0.000000 0.000000 0.012225 -0.000000 0.501136 28 C -0.000000 0.000000 0.000000 0.000190 -0.000000 -0.028351 29 C -0.000000 0.000000 0.000000 -0.000222 0.000000 -0.030481 30 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.025039 31 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.001063 32 H 0.000139 0.000032 -0.000016 0.000086 -0.000025 0.000003 33 H 0.000003 0.000001 0.002132 -0.000056 -0.000000 -0.000027 34 H 0.000334 0.000005 -0.001849 -0.000083 -0.000007 0.000000 35 H 0.000002 0.000004 -0.000000 0.000031 -0.000000 -0.000034 36 H -0.000115 0.000021 0.000000 0.000002 -0.000012 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000050 -0.000000 0.000001 38 H 0.000006 -0.000063 0.000894 0.000001 -0.000005 -0.000001 39 H 0.000237 -0.026786 -0.000001 0.000000 0.002800 -0.000000 40 H 0.361368 0.005180 0.000009 0.000000 -0.026529 -0.000000 41 H 0.005478 0.372197 0.000000 0.000000 -0.032180 -0.000000 42 H -0.000044 0.000006 0.393982 -0.000000 -0.000003 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.364843 0.000000 -0.006336 44 H 0.000000 0.000001 0.005964 -0.000000 -0.000000 0.000000 45 H -0.000000 -0.000000 -0.000000 0.004711 0.000000 -0.034477 46 H 0.000000 -0.000000 -0.000000 0.000650 0.000000 -0.040458 47 H -0.000000 0.000000 -0.000000 0.000004 0.000000 0.002525 48 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 0.002793 25 26 27 28 29 30 1 S 0.000000 0.000228 0.000104 -0.000001 0.000016 -0.000001 2 F -0.000002 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 0.000165 0.000000 -0.000100 -0.000000 -0.000000 0.000000 5 N -0.119578 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.004816 -0.009159 -0.000118 0.000754 -0.000011 7 N 0.471412 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 N 0.459891 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N 0.000000 -0.000099 -0.000097 0.000397 0.000457 -0.100095 10 C 0.000500 -0.000000 -0.000002 -0.000000 0.000000 0.000000 11 C 0.000008 0.000003 -0.000017 -0.000000 -0.000000 0.000000 12 C 0.008333 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000888 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000006 0.000000 -0.000000 0.000000 15 C 0.000000 -0.000077 -0.000130 0.000003 -0.000019 0.000001 16 C 0.000022 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000759 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.049209 -0.040311 0.006572 0.006786 0.000600 19 C -0.000022 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000027 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.125894 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.018509 0.012225 0.000190 -0.000222 -0.000000 23 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.551261 0.501136 -0.028351 -0.030481 -0.025039 25 C 4.680417 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 4.941121 -0.063634 0.520102 -0.050174 -0.042344 27 C 0.000000 -0.063634 4.974559 -0.048283 0.498841 -0.039453 28 C 0.000000 0.520102 -0.048283 4.835289 -0.029876 0.541705 29 C -0.000000 -0.050174 0.498841 -0.029876 4.861351 0.538111 30 C -0.000000 -0.042344 -0.039453 0.541705 0.538111 4.917626 31 C 0.000000 0.005006 0.004567 -0.037881 -0.037955 0.242732 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000110 -0.000001 -0.000005 -0.000000 0.000000 0.000000 34 H -0.000298 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000011 -0.000000 0.000001 0.000000 36 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 38 H -0.000279 -0.000000 0.000001 0.000000 0.000000 0.000000 39 H 0.000018 -0.000000 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 0.005378 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002694 -0.000183 0.000117 0.000003 -0.000001 44 H 0.406021 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 45 H -0.000000 0.373414 0.004410 -0.029534 0.000531 0.003302 46 H -0.000000 0.004426 0.377319 0.000453 -0.032944 0.003526 47 H 0.000000 -0.025242 0.000568 0.379314 0.003647 -0.040129 48 H 0.000000 0.000516 -0.025807 0.003718 0.379994 -0.041101 31 32 33 34 35 36 1 S -0.000000 -0.001091 -0.002186 0.001985 0.000221 -0.000157 2 F 0.000000 0.010216 0.000200 0.008633 -0.000001 0.000005 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003144 -0.000478 0.003520 0.006821 -0.000443 5 N -0.000000 0.000009 -0.037147 -0.032461 -0.000002 -0.000001 6 N -0.000000 0.003778 0.001635 0.000210 0.007637 0.000284 7 N -0.000000 0.000005 0.000303 0.003981 0.000001 0.000000 8 N -0.000000 -0.000000 -0.000200 0.000248 0.000000 -0.000000 9 N 0.900333 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.034486 -0.038650 -0.028133 -0.008251 -0.006609 11 C 0.000000 0.388638 -0.008597 -0.001863 -0.033175 -0.033786 12 C 0.000000 -0.004747 0.383578 0.375088 0.000237 0.000062 13 C -0.000000 -0.010659 0.006179 -0.004103 -0.000433 0.006988 14 C -0.000000 -0.031336 -0.000167 -0.000032 0.395177 0.385797 15 C 0.000000 -0.036796 0.003604 0.000648 -0.010555 0.005903 16 C 0.000000 0.001151 0.000132 0.001433 -0.000023 0.000537 17 C -0.000000 0.000205 -0.000086 -0.000469 0.000428 0.001678 18 C -0.000002 -0.000092 0.001210 -0.000015 0.000117 -0.000003 19 C 0.000000 0.000139 0.000003 0.000334 0.000002 -0.000115 20 C -0.000000 0.000032 0.000001 0.000005 0.000004 0.000021 21 C -0.000000 -0.000016 0.002132 -0.001849 -0.000000 0.000000 22 C -0.000000 0.000086 -0.000056 -0.000083 0.000031 0.000002 23 C 0.000000 -0.000025 -0.000000 -0.000007 -0.000000 -0.000012 24 C 0.001063 0.000003 -0.000027 0.000000 -0.000034 -0.000000 25 C 0.000000 0.000000 0.000110 -0.000298 -0.000000 -0.000000 26 C 0.005006 -0.000000 -0.000001 0.000000 -0.000000 -0.000000 27 C 0.004567 0.000000 -0.000005 0.000000 -0.000011 0.000000 28 C -0.037881 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 C -0.037955 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.242732 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.670778 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.564377 0.000195 0.002239 0.004368 -0.002805 33 H -0.000000 0.000195 0.520780 -0.019070 0.000016 0.000000 34 H -0.000000 0.002239 -0.019070 0.513794 -0.000001 -0.000002 35 H -0.000000 0.004368 0.000016 -0.000001 0.538365 -0.025707 36 H -0.000000 -0.002805 0.000000 -0.000002 -0.025707 0.561530 37 H 0.000000 -0.004112 0.000001 -0.000008 -0.026578 -0.025584 38 H 0.000000 -0.000176 0.000695 0.000097 -0.000148 -0.000058 39 H 0.000000 -0.000016 -0.000018 -0.000029 0.000054 0.000040 40 H 0.000000 0.000007 -0.000000 0.000000 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 42 H -0.000000 -0.000006 -0.000035 0.001352 0.000000 -0.000000 43 H 0.000000 -0.000002 -0.000007 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000004 -0.000000 -0.000000 45 H -0.000192 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000174 0.000000 0.000027 -0.000000 0.000173 -0.000000 47 H -0.004660 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.004814 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000805 0.000006 -0.000000 0.000000 0.000000 -0.000000 2 F 0.000000 0.000002 -0.000019 -0.000779 0.000001 0.001741 3 F 0.000000 0.000000 -0.000021 -0.001734 -0.001114 -0.000000 4 O 0.000224 0.293285 0.016737 0.000000 0.000003 -0.000000 5 N 0.000001 -0.006320 0.000033 0.000001 -0.000001 -0.042206 6 N -0.000323 -0.000005 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.042370 -0.000035 0.000000 -0.000001 0.002677 8 N 0.000000 0.000208 -0.000001 -0.000000 0.000000 -0.027077 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004652 -0.031844 -0.012154 -0.000080 -0.000094 -0.000022 11 C -0.031614 0.006717 -0.000123 0.000002 0.000001 0.000008 12 C -0.000069 -0.007141 0.000506 0.000001 0.000001 0.001601 13 C 0.000065 0.000358 -0.037567 0.005133 0.003430 -0.000006 14 C 0.389823 -0.000060 0.000407 0.000000 -0.000001 -0.000000 15 C -0.002002 -0.000051 -0.000023 -0.000000 -0.000000 0.000001 16 C 0.000030 0.000100 0.004560 -0.025641 0.000302 -0.000160 17 C 0.000002 0.000439 0.374199 -0.000176 -0.028565 -0.000010 18 C -0.000081 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000237 0.361368 0.005478 -0.000044 20 C 0.000002 -0.000063 -0.026786 0.005180 0.372197 0.000006 21 C 0.000000 0.000894 -0.000001 0.000009 0.000000 0.393982 22 C -0.000050 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002800 -0.026529 -0.032180 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000279 0.000018 -0.000000 0.000000 0.005378 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 -0.004112 -0.000176 -0.000016 0.000007 0.000000 -0.000006 33 H 0.000001 0.000695 -0.000018 -0.000000 -0.000000 -0.000035 34 H -0.000008 0.000097 -0.000029 0.000000 -0.000000 0.001352 35 H -0.026578 -0.000148 0.000054 0.000000 -0.000000 0.000000 36 H -0.025584 -0.000058 0.000040 -0.000001 -0.000003 -0.000000 37 H 0.556779 0.000003 0.000009 -0.000000 0.000000 0.000000 38 H 0.000003 0.340851 -0.000278 -0.000000 0.000002 -0.000014 39 H 0.000009 -0.000278 0.519224 0.000009 -0.004072 0.000000 40 H -0.000000 -0.000000 0.000009 0.503177 -0.000100 0.000021 41 H 0.000000 0.000002 -0.004072 -0.000100 0.519272 -0.000000 42 H 0.000000 -0.000014 0.000000 0.000021 -0.000000 0.462269 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000029 -0.000002 -0.000000 -0.000000 -0.000091 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000002 -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 -0.028616 0.000000 -0.000004 0.000103 -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 0.000430 -0.000000 -0.000000 5 N 0.000000 0.004930 0.000000 -0.000000 0.000000 0.000000 6 N 0.003870 0.000000 0.000014 0.014736 0.000001 -0.000003 7 N 0.000000 -0.046589 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039972 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000555 0.000540 10 C 0.000000 0.000005 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000063 0.000000 0.000000 12 C 0.000000 -0.000132 0.000000 -0.000001 -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 0.000001 -0.000000 -0.000000 15 C 0.002188 -0.000000 -0.000002 -0.000337 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000013 -0.000000 0.000000 0.000000 0.000000 18 C -0.005132 0.000000 -0.010212 -0.010717 -0.000160 -0.000160 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005964 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364843 -0.000000 0.004711 0.000650 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006336 0.000000 -0.034477 -0.040458 0.002525 0.002793 25 C 0.000000 0.406021 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002694 -0.000000 0.373414 0.004426 -0.025242 0.000516 27 C -0.000183 0.000000 0.004410 0.377319 0.000568 -0.025807 28 C 0.000117 -0.000000 -0.029534 0.000453 0.379314 0.003718 29 C 0.000003 -0.000000 0.000531 -0.032944 0.003647 0.379994 30 C -0.000001 -0.000000 0.003302 0.003526 -0.040129 -0.041101 31 C 0.000000 0.000000 -0.000192 -0.000174 -0.004660 -0.004814 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000027 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 0.000173 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 0.462029 -0.000000 0.001504 -0.000008 -0.000000 0.000000 44 H -0.000000 0.494852 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001504 -0.000000 0.532983 -0.000125 -0.003927 0.000015 46 H -0.000008 -0.000000 -0.000125 0.522583 0.000014 -0.003987 47 H -0.000000 0.000000 -0.003927 0.000014 0.514859 -0.000126 48 H 0.000000 0.000000 0.000015 -0.003987 -0.000126 0.517268 Mulliken charges: 1 1 S 0.294998 2 F -0.305826 3 F -0.302811 4 O -0.600579 5 N -0.297775 6 N -0.467716 7 N -0.329079 8 N -0.520754 9 N -0.520749 10 C 0.233437 11 C -0.126393 12 C -0.089369 13 C 0.001293 14 C -0.347660 15 C 0.039440 16 C 0.315809 17 C -0.149741 18 C 0.237504 19 C -0.222374 20 C -0.179601 21 C 0.272587 22 C -0.380445 23 C 0.349232 24 C 0.062879 25 C 0.212179 26 C -0.154299 27 C -0.146533 28 C -0.113817 29 C -0.108819 30 C 0.040569 31 C 0.261199 32 H 0.147776 33 H 0.185932 34 H 0.174850 35 H 0.151270 36 H 0.132438 37 H 0.138028 38 H 0.360437 39 H 0.162313 40 H 0.180135 41 H 0.165443 42 H 0.200639 43 H 0.203067 44 H 0.175013 45 H 0.157590 46 H 0.164372 47 H 0.172757 48 H 0.171152 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294998 2 F -0.305826 3 F -0.302811 4 O -0.240142 5 N -0.297775 6 N -0.467716 7 N -0.329079 8 N -0.520754 9 N -0.520749 10 C 0.233437 11 C 0.021383 12 C 0.271414 13 C 0.001293 14 C 0.074077 15 C 0.039440 16 C 0.315809 17 C 0.012571 18 C 0.237504 19 C -0.042239 20 C -0.014158 21 C 0.473226 22 C -0.177377 23 C 0.349232 24 C 0.062879 25 C 0.387192 26 C 0.003291 27 C 0.017839 28 C 0.058940 29 C 0.062333 30 C 0.040569 31 C 0.261199 Electronic spatial extent (au): = 17289.0220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7529 Y= -3.2318 Z= 5.2768 Tot= 7.8025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.9250 YY= -190.7136 ZZ= -166.0024 XY= -2.7320 XZ= 27.0321 YZ= -6.6152 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0446 YY= 12.1667 ZZ= 36.8779 XY= -2.7320 XZ= 27.0321 YZ= -6.6152 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -581.6563 YYY= 15.6112 ZZZ= -37.8104 XYY= 12.2550 XXY= -137.9603 XXZ= 225.3516 XZZ= -28.9596 YZZ= 12.7941 YYZ= -36.8703 XYZ= 22.6842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25617.7014 YYYY= -2712.6923 ZZZZ= -1974.5434 XXXY= -440.3812 XXXZ= 1727.1961 YYYX= 450.8201 YYYZ= 31.5365 ZZZX= 87.6720 ZZZY= 121.2473 XXYY= -3844.5918 XXZZ= -3426.0303 YYZZ= -791.1303 XXYZ= 41.3491 YYXZ= 71.2519 ZZXY= 7.9344 N-N= 3.111018892251D+03 E-N=-1.042216105890D+04 KE= 1.782478627342D+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 0.001083552 0.000507217 -0.001434264 2 9 -0.000331785 0.000065681 -0.001708838 3 9 -0.002478984 -0.000264041 -0.000680575 4 8 0.001259985 0.001318794 -0.001631710 5 7 -0.002230901 0.000991223 0.000805904 6 7 0.001125045 0.000415366 -0.001959956 7 7 -0.001065645 0.001282441 0.000454804 8 7 -0.000501202 0.001318703 -0.001234438 9 7 0.001306332 0.000399499 -0.000642752 10 6 -0.001230873 -0.000826778 0.001921489 11 6 -0.000494682 -0.000057338 0.000544590 12 6 0.000477994 -0.001409011 0.000863820 13 6 0.000286929 0.000159018 -0.000513965 14 6 -0.000229073 -0.000012917 0.000442327 15 6 -0.001918914 -0.000733507 0.002646128 16 6 0.000393836 -0.000369536 0.002071286 17 6 0.000647937 0.000027256 0.000194460 18 6 0.000209106 -0.000033364 0.000575820 19 6 -0.000866117 -0.000012321 -0.000002889 20 6 -0.001068743 0.000089123 -0.000882578 21 6 0.002237543 -0.004461274 0.002706306 22 6 -0.000132627 -0.000188987 0.000086542 23 6 0.003650198 0.000310326 0.001110128 24 6 -0.000683616 -0.000007461 0.000187129 25 6 0.001102639 0.001578874 -0.002999105 26 6 0.000451274 -0.000536399 0.001302121 27 6 0.000367779 0.000078930 -0.000218941 28 6 0.001385474 -0.000073069 0.000717021 29 6 -0.000132694 0.000686973 -0.002224566 30 6 -0.000539172 -0.000162350 0.000291167 31 6 -0.002098108 -0.000572821 0.000826302 32 1 0.000430878 -0.000037709 -0.000466122 33 1 -0.000340733 0.000351241 0.000412095 34 1 0.000230315 0.000314980 -0.000189627 35 1 -0.000183221 -0.000468515 -0.000402376 36 1 0.000151084 -0.000065336 -0.000083629 37 1 -0.000155062 0.000076733 0.000024062 38 1 -0.000543927 -0.000194315 -0.000551406 39 1 -0.000592698 0.000148326 -0.000390883 40 1 0.000075783 -0.000074795 0.000306494 41 1 0.000332583 0.000051679 -0.000274019 42 1 0.000280428 -0.000051758 0.000163618 43 1 -0.000016996 -0.000170926 0.000442899 44 1 0.000078532 0.000152087 -0.000335047 45 1 0.000270962 0.000290720 -0.000265707 46 1 0.000847383 0.000404668 -0.000452897 47 1 -0.000378790 -0.000208421 0.000505529 48 1 -0.000469009 -0.000026910 -0.000055753 ------------------------------------------------------------------- Cartesian Forces: Max 0.004461274 RMS 0.001023373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003904124 RMS 0.000647452 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=-5.51056035D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06502073 RMS(Int)= 0.00089760 Iteration 2 RMS(Cart)= 0.00174758 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30329 -0.00108 0.00000 -0.00347 -0.00346 3.29982 R2 3.24584 -0.00094 0.00000 -0.00325 -0.00325 3.24259 R3 2.55841 -0.00173 0.00000 -0.00319 -0.00319 2.55522 R4 2.52650 0.00258 0.00000 0.00445 0.00445 2.53095 R5 2.65348 0.00247 0.00000 0.00550 0.00550 2.65898 R6 1.83928 -0.00002 0.00000 -0.00004 -0.00004 1.83925 R7 2.54789 0.00176 0.00000 0.00281 0.00281 2.55070 R8 2.73803 0.00080 0.00000 0.00208 0.00208 2.74011 R9 2.53983 -0.00224 0.00000 -0.00410 -0.00410 2.53572 R10 2.44409 0.00272 0.00000 0.00415 0.00415 2.44824 R11 2.60690 0.00147 0.00000 0.00318 0.00318 2.61009 R12 2.49906 -0.00083 0.00000 -0.00141 -0.00141 2.49766 R13 2.49270 0.00390 0.00000 0.00651 0.00651 2.49922 R14 2.55913 0.00150 0.00000 0.00308 0.00308 2.56221 R15 2.18721 0.00151 0.00000 0.00116 0.00116 2.18837 R16 2.94120 0.00063 0.00000 0.00230 0.00230 2.94351 R17 2.92426 0.00054 0.00000 0.00194 0.00194 2.92620 R18 2.89462 0.00011 0.00000 0.00038 0.00038 2.89501 R19 2.89248 0.00027 0.00000 0.00092 0.00092 2.89340 R20 2.84689 0.00076 0.00000 0.00239 0.00239 2.84928 R21 2.07105 -0.00057 0.00000 -0.00166 -0.00166 2.06939 R22 2.06569 -0.00021 0.00000 -0.00061 -0.00061 2.06508 R23 2.06027 -0.00036 0.00000 -0.00102 -0.00102 2.05925 R24 2.63178 0.00039 0.00000 0.00084 0.00084 2.63263 R25 2.63662 0.00065 0.00000 0.00142 0.00142 2.63804 R26 2.06042 -0.00003 0.00000 -0.00008 -0.00008 2.06033 R27 2.06456 -0.00009 0.00000 -0.00027 -0.00027 2.06429 R28 2.06381 -0.00011 0.00000 -0.00033 -0.00033 2.06348 R29 2.61442 0.00016 0.00000 0.00032 0.00032 2.61474 R30 2.62935 0.00027 0.00000 0.00059 0.00059 2.62994 R31 2.04808 -0.00009 0.00000 -0.00025 -0.00025 2.04782 R32 2.58513 0.00008 0.00000 0.00001 0.00001 2.58514 R33 2.78691 0.00037 0.00000 0.00104 0.00104 2.78795 R34 2.62094 0.00013 0.00000 0.00024 0.00024 2.62118 R35 2.04561 0.00019 0.00000 0.00053 0.00053 2.04613 R36 2.61853 0.00018 0.00000 0.00038 0.00038 2.61891 R37 2.04685 0.00016 0.00000 0.00044 0.00044 2.04729 R38 2.04324 0.00006 0.00000 0.00017 0.00017 2.04341 R39 2.04011 0.00033 0.00000 0.00091 0.00091 2.04103 R40 2.64547 0.00115 0.00000 0.00254 0.00253 2.64801 R41 2.64551 0.00149 0.00000 0.00326 0.00326 2.64877 R42 2.04121 0.00034 0.00000 0.00094 0.00094 2.04214 R43 2.61856 -0.00015 0.00000 -0.00030 -0.00030 2.61826 R44 2.05061 -0.00035 0.00000 -0.00100 -0.00100 2.04962 R45 2.62062 -0.00040 0.00000 -0.00086 -0.00086 2.61976 R46 2.04858 -0.00046 0.00000 -0.00131 -0.00131 2.04727 R47 2.64437 0.00109 0.00000 0.00238 0.00238 2.64676 R48 2.04897 -0.00004 0.00000 -0.00012 -0.00012 2.04885 R49 2.64291 0.00069 0.00000 0.00150 0.00150 2.64441 R50 2.04915 0.00003 0.00000 0.00007 0.00007 2.04922 R51 2.71888 -0.00081 0.00000 -0.00204 -0.00204 2.71684 A1 1.55772 0.00108 0.00000 0.00315 0.00316 1.56087 A2 1.87792 0.00020 0.00000 0.00123 0.00123 1.87915 A3 2.09579 0.00018 0.00000 0.00132 0.00132 2.09711 A4 1.91088 0.00060 0.00000 0.00194 0.00193 1.91281 A5 2.26779 -0.00077 0.00000 -0.00250 -0.00251 2.26528 A6 1.95325 -0.00074 0.00000 -0.00154 -0.00153 1.95172 A7 1.79079 0.00162 0.00000 0.00548 0.00548 1.79626 A8 1.78947 0.00129 0.00000 0.00731 0.00730 1.79677 A9 1.87080 0.00057 0.00000 0.00579 0.00579 1.87659 A10 1.90134 0.00017 0.00000 0.00246 0.00245 1.90380 A11 1.93087 -0.00052 0.00000 -0.00444 -0.00444 1.92643 A12 1.92184 -0.00045 0.00000 -0.00183 -0.00184 1.92000 A13 1.90810 -0.00003 0.00000 -0.00148 -0.00148 1.90662 A14 1.93002 0.00027 0.00000 -0.00033 -0.00033 1.92969 A15 1.93651 0.00025 0.00000 0.00410 0.00407 1.94058 A16 1.94559 0.00016 0.00000 0.00505 0.00501 1.95061 A17 1.85823 -0.00007 0.00000 -0.00254 -0.00253 1.85570 A18 1.91795 0.00012 0.00000 0.00388 0.00384 1.92178 A19 1.91905 -0.00041 0.00000 -0.00811 -0.00810 1.91094 A20 1.88491 -0.00008 0.00000 -0.00304 -0.00303 1.88188 A21 1.92958 -0.00018 0.00000 -0.00060 -0.00059 1.92898 A22 1.90141 -0.00033 0.00000 -0.00345 -0.00345 1.89796 A23 1.87968 0.00006 0.00000 -0.00045 -0.00045 1.87923 A24 1.88807 0.00056 0.00000 0.00501 0.00501 1.89308 A25 1.95202 0.00009 0.00000 0.00123 0.00123 1.95325 A26 1.91265 -0.00021 0.00000 -0.00196 -0.00197 1.91068 A27 2.13616 -0.00056 0.00000 -0.00231 -0.00231 2.13384 A28 2.11230 0.00048 0.00000 0.00186 0.00186 2.11416 A29 2.03472 0.00008 0.00000 0.00046 0.00046 2.03518 A30 1.90913 0.00095 0.00000 0.00674 0.00673 1.91587 A31 1.92950 0.00006 0.00000 -0.00013 -0.00013 1.92936 A32 1.92059 -0.00025 0.00000 -0.00187 -0.00187 1.91871 A33 1.90605 -0.00045 0.00000 -0.00221 -0.00221 1.90384 A34 1.90046 -0.00025 0.00000 -0.00059 -0.00059 1.89986 A35 1.89779 -0.00007 0.00000 -0.00201 -0.00202 1.89577 A36 1.98893 -0.00048 0.00000 -0.00127 -0.00128 1.98765 A37 2.11624 -0.00029 0.00000 -0.00145 -0.00147 2.11477 A38 2.17800 0.00077 0.00000 0.00278 0.00277 2.18076 A39 2.07505 -0.00018 0.00000 -0.00075 -0.00075 2.07431 A40 2.04774 0.00019 0.00000 0.00073 0.00072 2.04846 A41 2.16037 -0.00000 0.00000 0.00004 0.00004 2.16040 A42 2.12715 -0.00000 0.00000 0.00017 0.00016 2.12732 A43 2.05639 0.00071 0.00000 0.00437 0.00437 2.06076 A44 2.09960 -0.00071 0.00000 -0.00450 -0.00450 2.09510 A45 2.00221 0.00013 0.00000 0.00064 0.00063 2.00283 A46 2.07172 0.00130 0.00000 0.00514 0.00514 2.07686 A47 2.20921 -0.00143 0.00000 -0.00571 -0.00572 2.20349 A48 2.04411 -0.00035 0.00000 -0.00162 -0.00162 2.04249 A49 2.11577 -0.00009 0.00000 -0.00086 -0.00086 2.11491 A50 2.12331 0.00044 0.00000 0.00248 0.00248 2.12578 A51 2.06947 -0.00047 0.00000 -0.00203 -0.00203 2.06744 A52 2.12704 -0.00018 0.00000 -0.00155 -0.00155 2.12550 A53 2.08667 0.00065 0.00000 0.00357 0.00357 2.09025 A54 1.92845 -0.00144 0.00000 -0.00591 -0.00592 1.92253 A55 2.13792 0.00047 0.00000 0.00144 0.00144 2.13937 A56 2.21681 0.00096 0.00000 0.00447 0.00447 2.22128 A57 1.92264 0.00002 0.00000 -0.00094 -0.00094 1.92169 A58 2.11267 -0.00034 0.00000 -0.00162 -0.00162 2.11105 A59 2.24783 0.00033 0.00000 0.00255 0.00255 2.25039 A60 2.06835 -0.00025 0.00000 -0.00098 -0.00098 2.06737 A61 2.08429 -0.00050 0.00000 -0.00200 -0.00200 2.08229 A62 2.13055 0.00074 0.00000 0.00298 0.00298 2.13353 A63 2.12205 -0.00128 0.00000 -0.00516 -0.00516 2.11689 A64 2.08069 0.00125 0.00000 0.00492 0.00492 2.08561 A65 2.08044 0.00003 0.00000 0.00024 0.00024 2.08068 A66 2.00495 -0.00208 0.00000 -0.00867 -0.00868 1.99627 A67 2.12364 0.00086 0.00000 0.00324 0.00324 2.12689 A68 2.15458 0.00121 0.00000 0.00543 0.00543 2.16001 A69 2.10633 -0.00016 0.00000 -0.00052 -0.00052 2.10580 A70 2.09739 0.00037 0.00000 0.00211 0.00211 2.09950 A71 2.07937 -0.00022 0.00000 -0.00156 -0.00156 2.07780 A72 2.10296 0.00044 0.00000 0.00205 0.00205 2.10501 A73 2.07132 0.00073 0.00000 0.00488 0.00488 2.07619 A74 2.10891 -0.00117 0.00000 -0.00693 -0.00693 2.10198 A75 2.08902 -0.00053 0.00000 -0.00222 -0.00222 2.08680 A76 2.10603 -0.00042 0.00000 -0.00313 -0.00313 2.10290 A77 2.08812 0.00095 0.00000 0.00535 0.00535 2.09347 A78 2.09179 -0.00101 0.00000 -0.00451 -0.00451 2.08728 A79 2.10437 0.00002 0.00000 -0.00076 -0.00076 2.10361 A80 2.08703 0.00099 0.00000 0.00526 0.00526 2.09229 A81 2.09580 0.00122 0.00000 0.00497 0.00497 2.10077 A82 2.09188 -0.00034 0.00000 -0.00142 -0.00142 2.09046 A83 2.09550 -0.00088 0.00000 -0.00355 -0.00355 2.09196 A84 3.14033 0.00006 0.00000 0.00359 0.00359 3.14392 A85 3.14113 0.00002 0.00000 0.00127 0.00127 3.14240 D1 0.00683 -0.00007 0.00000 -0.00285 -0.00285 0.00397 D2 -3.12781 -0.00019 0.00000 -0.01197 -0.01196 -3.13977 D3 -0.00736 0.00009 0.00000 0.00459 0.00459 -0.00277 D4 3.12446 0.00009 0.00000 0.00424 0.00423 3.12869 D5 -2.86137 -0.00042 0.00000 -0.02844 -0.02845 -2.88982 D6 -0.78226 -0.00054 0.00000 -0.02601 -0.02600 -0.80827 D7 1.34280 -0.00043 0.00000 -0.02764 -0.02764 1.31517 D8 3.02981 -0.00007 0.00000 -0.00051 -0.00053 3.02928 D9 0.01617 -0.00009 0.00000 -0.00585 -0.00588 0.01029 D10 -1.02410 -0.00022 0.00000 -0.00763 -0.00763 -1.03173 D11 1.04847 0.00015 0.00000 -0.00398 -0.00398 1.04449 D12 3.12170 -0.00026 0.00000 -0.00849 -0.00849 3.11321 D13 1.95996 -0.00007 0.00000 -0.00060 -0.00060 1.95936 D14 -2.25066 0.00030 0.00000 0.00305 0.00304 -2.24761 D15 -0.17743 -0.00011 0.00000 -0.00146 -0.00146 -0.17889 D16 -0.02229 0.00015 0.00000 0.00680 0.00678 -0.01551 D17 3.12270 0.00018 0.00000 0.00766 0.00765 3.13035 D18 -3.01938 0.00003 0.00000 0.00035 0.00033 -3.01905 D19 0.12562 0.00006 0.00000 0.00120 0.00120 0.12681 D20 -0.00420 0.00004 0.00000 0.00025 0.00024 -0.00396 D21 3.13015 0.00016 0.00000 0.00972 0.00973 3.13988 D22 -0.00175 0.00004 0.00000 0.00350 0.00351 0.00176 D23 -3.13282 -0.00004 0.00000 -0.00243 -0.00246 -3.13527 D24 -0.00541 0.00006 0.00000 0.00343 0.00343 -0.00199 D25 3.13036 0.00008 0.00000 0.00306 0.00307 3.13343 D26 0.01749 -0.00009 0.00000 -0.00426 -0.00426 0.01323 D27 -3.12769 -0.00012 0.00000 -0.00517 -0.00519 -3.13288 D28 -0.00737 0.00002 0.00000 0.00042 0.00042 -0.00695 D29 3.14015 0.00001 0.00000 0.00080 0.00080 3.14095 D30 -0.89314 -0.00022 0.00000 -0.05375 -0.05375 -0.94689 D31 1.25064 0.00022 0.00000 -0.04224 -0.04223 1.20840 D32 -2.98092 0.00017 0.00000 -0.04470 -0.04470 -3.02561 D33 -2.95899 -0.00051 0.00000 -0.05906 -0.05907 -3.01806 D34 -0.81522 -0.00006 0.00000 -0.04756 -0.04755 -0.86277 D35 1.23641 -0.00011 0.00000 -0.05001 -0.05001 1.18640 D36 1.20048 -0.00053 0.00000 -0.05652 -0.05653 1.14395 D37 -2.93893 -0.00009 0.00000 -0.04502 -0.04501 -2.98394 D38 -0.88729 -0.00014 0.00000 -0.04747 -0.04747 -0.93477 D39 1.29117 -0.00039 0.00000 -0.01583 -0.01583 1.27534 D40 -0.78948 -0.00022 0.00000 -0.01435 -0.01434 -0.80383 D41 -2.89751 -0.00038 0.00000 -0.01599 -0.01599 -2.91350 D42 -2.94503 0.00014 0.00000 -0.00843 -0.00843 -2.95346 D43 1.25750 0.00031 0.00000 -0.00694 -0.00694 1.25055 D44 -0.85053 0.00015 0.00000 -0.00858 -0.00859 -0.85912 D45 -0.83441 -0.00002 0.00000 -0.01170 -0.01170 -0.84612 D46 -2.91507 0.00015 0.00000 -0.01022 -0.01022 -2.92529 D47 1.26009 -0.00002 0.00000 -0.01186 -0.01186 1.24823 D48 -3.02744 -0.00011 0.00000 -0.05538 -0.05538 -3.08282 D49 0.12011 -0.00013 0.00000 -0.05652 -0.05652 0.06360 D50 1.19943 -0.00048 0.00000 -0.05892 -0.05892 1.14051 D51 -1.93620 -0.00050 0.00000 -0.06006 -0.06006 -1.99626 D52 -0.91933 -0.00007 0.00000 -0.05545 -0.05545 -0.97478 D53 2.22822 -0.00009 0.00000 -0.05659 -0.05659 2.17163 D54 1.11132 0.00021 0.00000 0.00846 0.00847 1.11979 D55 -0.98818 0.00012 0.00000 0.00696 0.00697 -0.98121 D56 -3.08478 0.00034 0.00000 0.01076 0.01077 -3.07402 D57 -1.04835 -0.00025 0.00000 -0.00352 -0.00353 -1.05188 D58 3.13533 -0.00033 0.00000 -0.00502 -0.00503 3.13030 D59 1.03873 -0.00012 0.00000 -0.00122 -0.00123 1.03750 D60 -3.12084 0.00003 0.00000 0.00280 0.00280 -3.11804 D61 1.06284 -0.00006 0.00000 0.00130 0.00130 1.06414 D62 -1.03376 0.00016 0.00000 0.00510 0.00510 -1.02866 D63 1.86394 -0.00010 0.00000 0.00283 0.00282 1.86676 D64 -1.26991 -0.00023 0.00000 -0.00730 -0.00731 -1.27723 D65 -2.26488 0.00041 0.00000 0.01433 0.01434 -2.25054 D66 0.88445 0.00028 0.00000 0.00420 0.00420 0.88865 D67 -0.17151 -0.00006 0.00000 0.00491 0.00492 -0.16660 D68 2.97782 -0.00019 0.00000 -0.00522 -0.00522 2.97260 D69 0.01006 -0.00010 0.00000 -0.00475 -0.00475 0.00532 D70 -3.13897 -0.00004 0.00000 -0.00188 -0.00188 -3.14085 D71 -3.13724 -0.00009 0.00000 -0.00365 -0.00365 -3.14089 D72 -0.00309 -0.00002 0.00000 -0.00078 -0.00078 -0.00387 D73 3.13624 0.00004 0.00000 0.00207 0.00207 3.13831 D74 0.00470 -0.00007 0.00000 -0.00278 -0.00278 0.00192 D75 0.00028 0.00003 0.00000 0.00100 0.00100 0.00128 D76 -3.13127 -0.00008 0.00000 -0.00384 -0.00385 -3.13512 D77 3.13748 0.00008 0.00000 0.00347 0.00347 3.14096 D78 -0.00179 0.00004 0.00000 0.00192 0.00192 0.00014 D79 0.00322 0.00002 0.00000 0.00065 0.00065 0.00387 D80 -3.13605 -0.00002 0.00000 -0.00090 -0.00090 -3.13695 D81 0.00218 -0.00003 0.00000 -0.00112 -0.00112 0.00106 D82 -3.14034 -0.00002 0.00000 -0.00080 -0.00080 -3.14114 D83 3.13348 0.00009 0.00000 0.00389 0.00388 3.13736 D84 -0.00904 0.00010 0.00000 0.00421 0.00420 -0.00484 D85 0.00682 -0.00009 0.00000 -0.00558 -0.00558 0.00124 D86 -3.12403 -0.00009 0.00000 -0.00516 -0.00516 -3.12919 D87 3.13692 0.00002 0.00000 0.00098 0.00097 3.13789 D88 0.00607 0.00002 0.00000 0.00140 0.00139 0.00747 D89 -2.95249 0.00005 0.00000 0.00318 0.00318 -2.94930 D90 0.19008 0.00005 0.00000 0.00325 0.00325 0.19333 D91 0.20101 -0.00006 0.00000 -0.00359 -0.00359 0.19742 D92 -2.93962 -0.00005 0.00000 -0.00352 -0.00352 -2.94314 D93 3.14007 0.00003 0.00000 0.00137 0.00137 3.14143 D94 -0.00053 -0.00002 0.00000 -0.00074 -0.00074 -0.00127 D95 -0.00386 0.00007 0.00000 0.00292 0.00292 -0.00094 D96 3.13873 0.00002 0.00000 0.00081 0.00082 3.13954 D97 3.14054 -0.00003 0.00000 -0.00115 -0.00115 3.13939 D98 -0.00206 0.00002 0.00000 0.00098 0.00098 -0.00108 D99 -0.00015 -0.00003 0.00000 -0.00146 -0.00146 -0.00161 D100 3.14044 0.00002 0.00000 0.00067 0.00067 3.14111 D101 -3.13107 -0.00003 0.00000 -0.00132 -0.00132 -3.13239 D102 0.02627 -0.00008 0.00000 -0.00380 -0.00380 0.02247 D103 0.00955 -0.00003 0.00000 -0.00139 -0.00138 0.00817 D104 -3.11629 -0.00008 0.00000 -0.00386 -0.00386 -3.12015 D105 3.13247 0.00004 0.00000 0.00179 0.00179 3.13426 D106 -0.00752 0.00007 0.00000 0.00309 0.00309 -0.00442 D107 -0.00817 0.00004 0.00000 0.00185 0.00185 -0.00632 D108 3.13502 0.00007 0.00000 0.00316 0.00316 3.13818 D109 -0.00444 -0.00000 0.00000 -0.00004 -0.00004 -0.00448 D110 -3.13875 -0.00002 0.00000 -0.00083 -0.00083 -3.13958 D111 3.12156 0.00006 0.00000 0.00244 0.00244 3.12400 D112 -0.01275 0.00004 0.00000 0.00165 0.00165 -0.01109 D113 0.00174 -0.00002 0.00000 -0.00090 -0.00090 0.00083 D114 -3.13878 0.00001 0.00000 0.00024 0.00023 -3.13855 D115 -3.14149 -0.00005 0.00000 -0.00223 -0.00222 3.13947 D116 0.00118 -0.00002 0.00000 -0.00109 -0.00108 0.00009 D117 -0.00212 0.00002 0.00000 0.00100 0.00100 -0.00112 D118 -3.14006 0.00000 0.00000 0.00004 0.00004 -3.14002 D119 3.13226 0.00003 0.00000 0.00175 0.00175 3.13401 D120 -0.00568 0.00002 0.00000 0.00079 0.00079 -0.00489 D121 0.00347 -0.00001 0.00000 -0.00053 -0.00053 0.00294 D122 3.14140 0.00001 0.00000 0.00043 0.00044 -3.14135 D123 -3.13919 -0.00004 0.00000 -0.00166 -0.00166 -3.14085 D124 -0.00126 -0.00002 0.00000 -0.00070 -0.00070 -0.00196 Item Value Threshold Converged? Maximum Force 0.003904 0.000002 NO RMS Force 0.000647 0.000001 NO Maximum Displacement 0.323864 0.000006 NO RMS Displacement 0.065087 0.000004 NO Predicted change in Energy=-2.890244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769665 -1.534570 2.634612 2 9 0 -3.555631 -1.020604 1.718435 3 9 0 -6.917483 -1.022511 -1.536375 4 8 0 -0.780921 0.318702 -1.198166 5 7 0 -2.212716 2.017644 0.791412 6 7 0 1.566409 -1.033324 0.252695 7 7 0 -1.970465 2.762758 -0.307682 8 7 0 -3.828811 3.486491 0.735097 9 7 0 8.685165 0.765402 -1.768144 10 6 0 -1.509013 -0.170578 -0.098013 11 6 0 -0.870807 -1.528533 0.320177 12 6 0 -1.407597 0.843753 1.067590 13 6 0 -2.973168 -0.399234 -0.486472 14 6 0 -0.798412 -2.494429 -0.865632 15 6 0 0.499579 -1.340856 0.920345 16 6 0 -3.930661 -0.816415 0.435465 17 6 0 -3.411439 -0.201881 -1.797109 18 6 0 2.672691 -0.927293 1.072819 19 6 0 -5.260126 -1.033232 0.119190 20 6 0 -4.736764 -0.408607 -2.168081 21 6 0 -3.329053 2.454586 1.394259 22 6 0 2.428446 -1.164914 2.397693 23 6 0 -5.637217 -0.820917 -1.198644 24 6 0 3.974598 -0.574192 0.475388 25 6 0 -2.965484 3.632688 -0.300114 26 6 0 5.163643 -0.674710 1.209968 27 6 0 4.026355 -0.127954 -0.852342 28 6 0 6.377952 -0.329266 0.639184 29 6 0 5.236193 0.218230 -1.433999 30 6 0 6.415402 0.119496 -0.687050 31 6 0 7.673205 0.477292 -1.284433 32 1 0 -1.521175 -1.948780 1.094516 33 1 0 -0.363627 1.150085 1.170003 34 1 0 -1.755271 0.418072 2.008536 35 1 0 -0.132884 -2.091461 -1.629439 36 1 0 -1.789886 -2.644474 -1.298928 37 1 0 -0.412310 -3.460994 -0.535445 38 1 0 -1.018170 1.255187 -1.316481 39 1 0 -2.684880 0.116836 -2.535250 40 1 0 -5.970145 -1.353611 0.871263 41 1 0 -5.074973 -0.255329 -3.185838 42 1 0 -3.722725 1.998157 2.292012 43 1 0 3.115289 -1.134408 3.230673 44 1 0 -3.063307 4.394103 -1.060703 45 1 0 5.146253 -1.036855 2.232185 46 1 0 3.104927 -0.054867 -1.417422 47 1 0 7.296549 -0.409855 1.209436 48 1 0 5.274399 0.565988 -2.460414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451036 0.000000 3 F 8.760798 4.679300 0.000000 4 O 4.530908 4.242560 6.290519 0.000000 5 N 4.991013 3.448731 6.065968 2.982426 0.000000 6 N 2.561167 5.327650 8.670486 3.072936 4.886759 7 N 5.884932 4.575120 6.349089 2.860312 1.349773 8 N 7.068606 4.621199 5.918664 4.802294 2.184593 9 N 9.345014 12.852360 15.706463 9.493746 11.264247 10 C 3.810523 2.865427 5.660939 1.407071 2.464669 11 C 2.836863 3.069430 6.345482 2.392848 3.820753 12 C 3.585031 2.917786 6.373572 2.408746 1.450004 13 C 5.003894 2.363680 4.128970 2.414101 2.837706 14 C 3.953720 4.056084 6.329255 2.832771 5.010474 15 C 1.746191 4.145387 7.819823 2.980252 4.318876 16 C 5.238803 1.352166 3.584931 3.725333 3.333156 17 C 6.236813 3.612499 3.610230 2.747611 3.614370 18 C 2.535644 6.262390 9.939236 4.317097 5.711309 19 C 6.552638 2.337316 2.342615 4.860702 4.364222 20 C 7.392862 4.107873 2.351907 4.137439 4.584333 21 C 5.852464 3.497624 5.792724 4.216117 1.341846 22 C 1.715905 6.024233 10.141181 5.042951 5.852281 23 C 7.500086 3.589182 1.339322 4.988220 4.872880 24 C 3.981981 7.645181 11.085378 5.119864 6.715678 25 C 7.018868 5.106460 6.230370 4.069559 2.089606 26 C 4.698512 8.740933 12.394231 6.490287 7.863500 27 C 4.974279 8.055571 11.001624 4.840352 6.799377 28 C 6.073498 10.015928 13.490080 7.419245 8.906781 29 C 6.290929 9.421716 12.217274 6.022573 7.979762 30 C 6.756014 10.320256 13.408630 7.217201 8.957301 31 C 8.189345 11.719542 14.669733 8.456054 10.218280 32 H 2.791310 2.321594 6.074513 3.308450 4.037650 33 H 3.261411 3.898917 7.416042 2.544319 2.077287 34 H 3.252704 2.322766 6.425738 3.352934 2.061377 35 H 4.393957 4.906138 6.868923 2.532752 5.202977 36 H 4.822440 3.854775 5.383251 3.131864 5.126758 37 H 3.893255 4.573396 7.018927 3.855020 5.917558 38 H 5.156572 4.563842 6.327571 0.973288 2.539979 39 H 6.433389 4.488409 4.495641 2.335295 3.860401 40 H 6.969016 2.580402 2.608409 5.831570 5.048763 41 H 8.347089 5.190948 2.589235 4.766470 5.401615 42 H 5.725304 3.077308 5.829876 4.863756 2.128921 43 H 2.453033 6.841125 11.108275 6.075080 6.653801 44 H 7.968450 6.106148 6.664882 4.673016 3.130717 45 H 4.423143 8.717052 12.638670 6.981135 8.096927 46 H 4.905299 7.424910 10.069717 3.909917 6.119770 47 H 6.774683 10.881263 14.489773 8.460075 9.823116 48 H 7.117883 9.896943 12.329605 6.190422 8.290873 6 7 8 9 10 6 N 0.000000 7 N 5.218595 0.000000 8 N 7.054775 2.250473 0.000000 9 N 7.615504 10.939143 13.048761 0.000000 10 C 3.213339 2.976803 4.410180 10.372399 0.000000 11 C 2.487932 4.474218 5.837158 10.046881 1.557636 12 C 3.610013 2.427091 3.599568 10.483863 1.548478 13 C 4.642866 3.321983 4.162117 11.786255 1.531971 14 C 2.996308 5.415074 6.893261 10.068728 2.548426 15 C 1.295553 4.944574 6.486336 8.869505 2.537921 16 C 5.504384 4.147905 4.314528 12.904151 2.562438 17 C 5.447199 3.617165 4.493368 12.135251 2.550909 18 C 1.381198 6.089430 7.865436 6.861934 4.407960 19 C 6.827841 5.041193 4.780784 14.186905 3.855152 20 C 6.780886 4.601201 4.942126 13.479111 3.841903 21 C 6.118353 2.199394 1.322528 12.537766 3.525749 22 C 2.315478 6.488148 7.972017 7.760597 4.766637 23 C 7.351444 5.203999 5.056031 14.421213 4.321620 24 C 2.461659 6.862375 8.800556 5.386780 5.528261 25 C 6.528041 1.321703 1.355866 12.087765 4.077619 26 C 3.739661 8.063184 9.919946 4.831584 6.818306 27 C 2.844668 6.679425 8.791349 4.831283 5.586692 28 C 4.878116 8.952834 10.897120 3.509524 7.922933 29 C 4.228314 7.725227 9.877288 3.508056 6.887223 30 C 5.071966 8.800768 10.876721 2.595725 7.951569 31 C 6.475930 9.958803 12.059443 1.158037 9.281188 32 H 3.328648 4.936254 5.915787 10.942165 2.141092 33 H 3.055122 2.714073 4.201838 9.521625 2.159612 34 H 4.027789 3.302835 3.916173 11.107955 2.201067 35 H 2.747668 5.356042 7.096792 9.270323 2.815810 36 H 4.033368 5.500302 6.773714 11.026065 2.764281 37 H 3.229563 6.419876 7.845656 10.106732 3.495847 38 H 3.792051 2.048734 4.133690 9.726181 1.938659 39 H 5.212386 3.531763 4.833045 11.414334 2.721286 40 H 7.568676 5.859338 5.294377 15.041104 4.716011 41 H 7.519092 5.199097 5.561283 13.870586 4.717830 42 H 6.428346 3.226986 2.156473 13.113364 3.913585 43 H 3.358213 7.319340 8.706385 7.721462 5.778692 44 H 7.253706 2.103006 2.152825 12.316434 4.917206 45 H 4.090682 8.457875 10.161384 5.636902 7.104423 46 H 2.472591 5.910173 8.077827 5.651098 4.800278 47 H 5.842822 9.911844 11.797463 3.489337 8.905312 48 H 4.864971 7.870712 10.080132 3.486020 7.220674 11 12 13 14 15 11 C 0.000000 12 C 2.544507 0.000000 13 C 2.519111 2.532023 0.000000 14 C 1.531123 3.905370 3.043545 0.000000 15 C 1.507774 2.903708 3.863387 2.491029 0.000000 16 C 3.143742 3.085708 1.393127 3.784120 4.487446 17 C 3.563386 3.649005 1.395993 3.598796 4.896721 18 C 3.672103 4.448077 5.880983 4.273414 2.217363 19 C 4.421747 4.389136 2.449277 4.797068 5.823288 20 C 4.731943 4.808464 2.436835 4.643021 6.150345 21 C 4.802277 2.528534 3.436291 6.000333 5.411876 22 C 3.915783 4.529806 6.171070 4.778024 2.435988 23 C 5.052347 5.079038 2.789653 5.130845 6.513119 24 C 4.940931 5.597258 7.016212 5.316697 3.586295 25 C 5.604519 3.475022 4.036233 6.523616 6.183228 26 C 6.159166 6.745902 8.316339 6.570053 4.720288 27 C 5.226721 5.844501 7.014327 5.373896 4.129370 28 C 7.354218 7.885068 9.418888 7.645431 5.971402 29 C 6.589671 7.126653 8.286898 6.640635 5.514454 30 C 7.537860 8.050008 9.405028 7.674869 6.301849 31 C 8.921784 9.387613 10.712156 8.987481 7.721892 32 H 1.095074 2.794972 2.647433 2.159235 2.117393 33 H 2.855596 1.092795 3.457456 4.197062 2.648063 34 H 2.724354 1.089706 2.894189 4.202271 3.059794 35 H 2.159264 4.185014 3.498174 1.090281 2.732181 36 H 2.170606 4.232527 2.664834 1.092373 3.444741 37 H 2.162572 4.700125 3.991838 1.091946 2.728709 38 H 3.232563 2.450454 2.692219 3.783012 3.747851 39 H 3.761856 3.891056 2.132352 3.628373 4.920039 40 H 5.132012 5.067918 3.425807 5.573606 6.469923 41 H 5.620338 5.722699 3.424159 5.355922 7.008191 42 H 4.945616 2.862110 3.745570 6.221386 5.555028 43 H 4.951291 5.389670 7.171259 5.826356 3.496023 44 H 6.464635 4.458250 4.828452 7.253942 7.036225 45 H 6.332656 6.917075 8.586190 6.860032 4.837863 46 H 4.582292 5.229310 6.158612 4.635946 3.729177 47 H 8.291436 8.795101 10.408809 8.612767 6.866523 48 H 7.062737 7.561286 8.535248 6.984877 6.153412 16 17 18 19 20 16 C 0.000000 17 C 2.373105 0.000000 18 C 6.634967 6.766045 0.000000 19 C 1.383660 2.789442 7.990633 0.000000 20 C 2.755823 1.391704 8.103857 2.428101 0.000000 21 C 3.461311 4.153124 6.896475 4.185656 4.782237 22 C 6.664085 7.254519 1.367995 8.020165 8.529860 23 C 2.362766 2.386514 8.615419 1.387070 1.385866 24 C 7.909070 7.736692 1.475318 9.252984 9.105117 25 C 4.611633 4.140506 7.380202 5.216513 4.791533 26 C 9.128324 9.099347 2.507478 10.486815 10.464229 27 C 8.089903 7.497922 2.485477 9.380945 8.865788 28 C 10.322128 10.088803 3.778179 11.670940 11.464029 29 C 9.412577 8.665443 3.764028 10.684160 10.019565 30 C 10.448779 9.894560 4.266238 11.759964 11.262466 31 C 11.801755 11.117259 5.703914 13.096674 12.472889 32 H 2.742667 3.871208 4.316528 3.971051 4.832876 33 H 4.138889 4.463264 3.680241 5.463220 5.718098 34 H 2.954798 4.196447 4.721485 4.237914 5.197771 35 H 4.506959 3.787816 4.065555 5.519616 4.931313 36 H 3.306484 2.973866 5.337461 4.080408 3.799818 37 H 4.507246 4.605257 4.303881 5.461126 5.539267 38 H 3.980384 2.842849 4.908608 5.029136 4.161896 39 H 3.353815 1.083661 6.543084 3.873061 2.149681 40 H 2.153600 3.872165 8.655691 1.082766 3.413484 41 H 3.839023 2.167665 8.866454 3.400386 1.083378 42 H 3.378139 4.653813 7.137650 4.034113 5.168483 43 H 7.586812 8.291343 2.212492 8.935275 9.556572 44 H 5.490020 4.667608 8.109923 5.972782 5.205071 45 H 9.255656 9.495604 2.733979 10.618733 10.836561 46 H 7.315234 6.529074 2.673810 8.561103 7.885476 47 H 11.261197 11.124009 4.654725 12.619323 12.498329 48 H 9.748348 8.744906 4.634922 10.963032 10.062737 21 22 23 24 25 21 C 0.000000 22 C 6.874332 0.000000 23 C 4.772807 8.837810 0.000000 24 C 7.959970 2.536690 9.759623 0.000000 25 C 2.095473 7.706466 5.270684 8.152543 0.000000 26 C 9.052753 3.021968 11.067130 1.401264 9.322914 27 C 8.112876 3.767138 9.694573 1.401668 7.958215 28 C 10.126496 4.403324 12.164852 2.421349 10.192112 29 C 9.293211 4.947565 10.925487 2.421841 8.956100 30 C 10.234202 5.202035 12.100071 2.791056 10.024632 31 C 11.494988 6.615315 13.373856 4.228745 11.140336 32 H 4.769476 4.232282 4.844839 5.698800 5.931593 33 H 3.247424 3.829113 6.107871 4.719726 3.885128 34 H 2.646038 4.490075 5.185615 6.013861 4.138627 35 H 6.326515 4.861758 5.665470 4.858375 6.523542 36 H 5.968476 5.800726 4.258800 6.376797 6.463932 37 H 6.872063 4.684568 5.891477 5.347931 7.542838 38 H 3.758570 5.615259 5.065539 5.611163 3.236903 39 H 4.617475 7.219620 3.373750 7.340988 4.175618 40 H 4.663824 8.538262 2.163127 9.983091 5.938290 41 H 5.600819 9.397045 2.141249 9.767343 5.281479 42 H 1.081326 6.917593 4.878230 8.316602 3.156616 43 H 7.601502 1.080065 9.814453 2.940042 8.495143 44 H 3.139934 8.545321 5.817256 8.750750 1.080656 45 H 9.204515 2.725852 11.318147 2.161752 9.696259 46 H 7.456474 4.030500 8.778370 2.146801 7.190016 47 H 11.006479 5.067593 13.162451 3.406052 11.132394 48 H 9.614816 5.890388 11.071537 3.407114 9.053574 26 27 28 29 30 26 C 0.000000 27 C 2.417744 0.000000 28 C 1.385523 2.791986 0.000000 29 C 2.791625 1.386318 2.429291 0.000000 30 C 2.407560 2.407508 1.400603 1.399362 0.000000 31 C 3.721162 3.721900 2.455304 2.455302 1.437690 32 H 6.806127 6.154734 8.076284 7.533349 8.392913 33 H 5.820841 4.999521 6.922365 6.245572 7.103942 34 H 7.050053 6.473791 8.281483 7.795611 8.609020 35 H 6.174351 4.664602 7.116388 5.848065 6.975419 36 H 7.650235 6.353029 8.708045 7.588090 8.679900 37 H 6.473105 5.559796 7.569355 6.800712 7.711066 38 H 6.951421 5.251261 7.812666 6.340832 7.546122 39 H 8.732269 6.923351 9.613063 7.997903 9.286064 40 H 11.159608 10.217782 12.392685 11.548460 12.569811 41 H 11.150258 9.396575 12.075006 10.469640 11.764912 42 H 9.342514 8.628763 10.496305 9.864761 10.732464 43 H 2.913816 4.302789 4.243706 5.299719 5.273668 44 H 9.926304 8.411642 10.692858 9.298332 10.404701 45 H 1.084610 3.405081 2.134342 3.876111 3.386713 46 H 3.394952 1.083369 3.875257 2.148756 3.394567 47 H 2.149287 3.876153 1.084205 3.409883 2.157149 48 H 3.875991 2.150596 3.409812 1.084400 2.155472 31 32 33 34 35 31 C 0.000000 32 H 9.802134 0.000000 33 H 8.430159 3.308863 0.000000 34 H 9.987157 2.547984 1.782036 0.000000 35 H 8.225116 3.060660 4.289258 4.707946 0.000000 36 H 9.964724 2.506945 4.746421 4.507738 1.777841 37 H 9.024779 2.484582 4.916602 4.829342 1.774971 38 H 8.726176 4.041203 2.573339 3.507109 3.475878 39 H 10.439559 4.335456 4.492741 4.647677 3.494246 40 H 13.933421 4.494152 6.147420 4.711413 6.393086 41 H 12.910001 5.815384 6.568510 6.201242 5.497091 42 H 12.040399 4.675375 3.641657 2.539272 6.707437 43 H 6.615010 5.169445 4.644149 5.256060 5.923450 44 H 11.430842 6.874249 4.773675 5.190376 7.139564 45 H 4.587453 6.824990 6.022434 7.056761 6.625226 46 H 4.601091 5.594422 4.491943 5.965097 3.830938 47 H 2.673627 8.951745 7.817497 9.124662 8.129174 48 H 2.673026 8.071022 6.731154 8.331245 6.082044 36 37 38 39 40 36 H 0.000000 37 H 1.774071 0.000000 38 H 3.975325 4.818657 0.000000 39 H 3.155049 4.686647 2.357788 0.000000 40 H 4.883710 6.108144 6.009501 4.955755 0.000000 41 H 4.478866 6.248304 4.715274 2.504859 4.297397 42 H 6.179380 6.982528 4.570322 5.283838 4.278290 43 H 6.845314 5.660442 6.593349 8.273659 9.389354 44 H 7.156809 8.306999 3.755103 4.540101 6.724464 45 H 7.947529 6.665872 7.473058 9.240459 11.203872 46 H 5.538890 4.974991 4.327397 5.899228 9.448902 47 H 9.687554 8.472341 8.848004 10.673753 13.304518 48 H 7.846033 7.229159 6.432729 7.972293 11.883799 41 42 43 44 45 41 H 0.000000 42 H 6.075657 0.000000 43 H 10.441493 7.579742 0.000000 44 H 5.493653 4.173258 9.335705 0.000000 45 H 11.594793 9.374095 2.265239 10.379561 0.000000 46 H 8.371275 8.036893 4.771824 7.613652 4.295456 47 H 13.129999 11.331147 4.700352 11.642944 2.462299 48 H 10.407224 10.275451 6.319934 9.280679 4.960445 46 47 48 46 H 0.000000 47 H 4.959445 0.000000 48 H 2.485940 4.302227 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2860889 0.0618346 0.0598305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.2943252621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-66136.chk" B after Tr= 0.008622 -0.007124 -0.009993 Rot= 0.999999 0.000936 0.000165 -0.000469 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= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2331 2246. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1467 494. Error on total polarization charges = 0.01075 SCF Done: E(RM062X) = -1794.88261724 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000130122 -0.000101819 -0.000440163 2 9 -0.000275297 0.000789504 -0.000405081 3 9 -0.000772992 -0.000151946 -0.000207575 4 8 0.000841783 -0.000625329 0.000401700 5 7 -0.000182128 0.001180407 -0.000648920 6 7 0.000890760 0.000394315 -0.000569286 7 7 0.000715636 -0.000874362 -0.000596402 8 7 -0.001378373 0.001297707 0.000323835 9 7 0.000116288 0.000032045 0.000048215 10 6 -0.000368865 -0.000792928 0.000404928 11 6 -0.000165764 0.000550525 -0.000139498 12 6 0.000479936 -0.000654852 -0.000678870 13 6 -0.000161472 0.000356592 -0.000323846 14 6 0.000189401 0.000364427 0.000252207 15 6 -0.000453750 0.000223766 0.000719767 16 6 0.000367099 -0.000165179 0.001060856 17 6 0.000336851 0.000498211 0.000659069 18 6 -0.000276402 -0.000465242 -0.000530514 19 6 -0.000515880 -0.000086078 -0.000376279 20 6 -0.000587291 -0.000010610 -0.000116268 21 6 0.000576357 -0.000153083 -0.001422981 22 6 -0.000197946 0.000172050 0.000246872 23 6 0.001316345 0.000273227 0.000456898 24 6 -0.000342681 0.000156299 -0.000318815 25 6 -0.000089220 -0.001442357 0.001945504 26 6 -0.000183213 -0.000056777 0.000035312 27 6 -0.000177248 -0.000389059 0.000961733 28 6 0.000293208 0.000164171 -0.000361265 29 6 0.000373254 0.000183288 -0.000317553 30 6 -0.000104807 -0.000125382 0.000485005 31 6 -0.000062568 -0.000008465 -0.000254545 32 1 0.000388223 -0.000035566 -0.000372519 33 1 0.000006190 -0.000006814 0.000146819 34 1 -0.000479045 -0.000341076 0.000202653 35 1 0.000066921 -0.000040171 -0.000360059 36 1 0.000133193 -0.000061301 0.000032199 37 1 0.000123549 -0.000005404 -0.000050796 38 1 0.000020816 0.000117195 0.000310394 39 1 -0.000375350 -0.000342348 -0.000309335 40 1 0.000076933 -0.000017852 -0.000005555 41 1 0.000130674 -0.000005595 0.000052685 42 1 -0.000061282 0.000267727 -0.000038330 43 1 -0.000216247 0.000031278 0.000061245 44 1 -0.000030465 -0.000124643 0.000163346 45 1 0.000067834 0.000042118 -0.000080076 46 1 -0.000062445 0.000044392 -0.000147266 47 1 -0.000072872 -0.000008127 -0.000014153 48 1 -0.000047771 -0.000046878 0.000114710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945504 RMS 0.000477262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692125 RMS 0.000385018 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.83D-05 DEPred=-2.89D-04 R= 3.40D-01 Trust test= 3.40D-01 RLast= 2.20D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00241 0.00360 0.00532 0.00682 Eigenvalues --- 0.01050 0.01100 0.01234 0.01394 0.01573 Eigenvalues --- 0.01576 0.01628 0.01698 0.01728 0.01788 Eigenvalues --- 0.01998 0.02090 0.02103 0.02149 0.02154 Eigenvalues --- 0.02172 0.02182 0.02184 0.02192 0.02200 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02265 Eigenvalues --- 0.02270 0.02279 0.02287 0.02357 0.02382 Eigenvalues --- 0.02483 0.02538 0.02567 0.03905 0.04458 Eigenvalues --- 0.04780 0.05006 0.05421 0.05635 0.05719 Eigenvalues --- 0.05760 0.06346 0.07013 0.09182 0.12542 Eigenvalues --- 0.14463 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16782 Eigenvalues --- 0.16818 0.17616 0.18124 0.21712 0.22011 Eigenvalues --- 0.22369 0.22593 0.23333 0.23646 0.23810 Eigenvalues --- 0.23891 0.24295 0.24586 0.24647 0.24794 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26351 0.27467 0.29017 0.29274 Eigenvalues --- 0.29388 0.29972 0.31823 0.32862 0.34088 Eigenvalues --- 0.34454 0.34522 0.34569 0.34774 0.34870 Eigenvalues --- 0.35213 0.35366 0.35474 0.35483 0.35518 Eigenvalues --- 0.35547 0.35623 0.35698 0.35850 0.35997 Eigenvalues --- 0.36055 0.38264 0.39748 0.41861 0.42504 Eigenvalues --- 0.42912 0.43164 0.44634 0.45625 0.45816 Eigenvalues --- 0.46716 0.46804 0.47223 0.47369 0.47512 Eigenvalues --- 0.47696 0.48053 0.48209 0.49340 0.52145 Eigenvalues --- 0.52708 0.53616 0.55164 0.56639 0.58826 Eigenvalues --- 0.61203 0.65502 1.29309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.19276345D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42378 0.57622 Iteration 1 RMS(Cart)= 0.04492701 RMS(Int)= 0.00064044 Iteration 2 RMS(Cart)= 0.00111259 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29982 -0.00049 0.00200 -0.00424 -0.00225 3.29758 R2 3.24259 -0.00039 0.00187 -0.00382 -0.00195 3.24064 R3 2.55522 -0.00058 0.00184 -0.00368 -0.00184 2.55338 R4 2.53095 0.00081 -0.00257 0.00508 0.00252 2.53347 R5 2.65898 -0.00029 -0.00317 0.00482 0.00165 2.66063 R6 1.83925 0.00007 0.00002 0.00005 0.00007 1.83931 R7 2.55070 -0.00115 -0.00162 0.00140 -0.00022 2.55048 R8 2.74011 0.00044 -0.00120 0.00267 0.00147 2.74158 R9 2.53572 0.00010 0.00236 -0.00378 -0.00141 2.53431 R10 2.44824 0.00066 -0.00239 0.00454 0.00214 2.45039 R11 2.61009 -0.00042 -0.00183 0.00250 0.00067 2.61076 R12 2.49766 0.00041 0.00081 -0.00093 -0.00012 2.49754 R13 2.49922 -0.00032 -0.00375 0.00585 0.00210 2.50132 R14 2.56221 -0.00040 -0.00178 0.00246 0.00069 2.56290 R15 2.18837 0.00009 -0.00067 0.00115 0.00047 2.18885 R16 2.94351 -0.00097 -0.00133 -0.00002 -0.00135 2.94216 R17 2.92620 -0.00106 -0.00112 -0.00051 -0.00162 2.92458 R18 2.89501 0.00015 -0.00022 0.00067 0.00045 2.89546 R19 2.89340 -0.00005 -0.00053 0.00077 0.00024 2.89365 R20 2.84928 -0.00040 -0.00138 0.00150 0.00012 2.84940 R21 2.06939 -0.00048 0.00096 -0.00243 -0.00148 2.06791 R22 2.06508 0.00002 0.00035 -0.00054 -0.00019 2.06489 R23 2.05925 0.00046 0.00059 -0.00016 0.00043 2.05968 R24 2.63263 0.00028 -0.00049 0.00119 0.00071 2.63334 R25 2.63804 -0.00010 -0.00082 0.00124 0.00042 2.63846 R26 2.06033 0.00028 0.00005 0.00041 0.00046 2.06079 R27 2.06429 -0.00013 0.00016 -0.00048 -0.00032 2.06396 R28 2.06348 0.00004 0.00019 -0.00025 -0.00006 2.06342 R29 2.61474 0.00019 -0.00019 0.00055 0.00037 2.61511 R30 2.62994 0.00020 -0.00034 0.00081 0.00047 2.63041 R31 2.04782 -0.00014 0.00015 -0.00048 -0.00034 2.04749 R32 2.58514 0.00030 -0.00001 0.00034 0.00034 2.58547 R33 2.78795 -0.00025 -0.00060 0.00054 -0.00006 2.78789 R34 2.62118 -0.00037 -0.00014 -0.00027 -0.00041 2.62077 R35 2.04613 -0.00005 -0.00030 0.00041 0.00011 2.04624 R36 2.61891 -0.00026 -0.00022 0.00000 -0.00022 2.61869 R37 2.04729 -0.00009 -0.00025 0.00026 0.00001 2.04729 R38 2.04341 -0.00013 -0.00010 -0.00006 -0.00015 2.04325 R39 2.04103 -0.00009 -0.00053 0.00072 0.00019 2.04122 R40 2.64801 0.00007 -0.00146 0.00249 0.00103 2.64903 R41 2.64877 -0.00063 -0.00188 0.00223 0.00035 2.64912 R42 2.04214 -0.00020 -0.00054 0.00055 0.00001 2.04216 R43 2.61826 0.00027 0.00017 0.00007 0.00024 2.61850 R44 2.04962 -0.00009 0.00057 -0.00110 -0.00052 2.04909 R45 2.61976 0.00033 0.00050 -0.00040 0.00009 2.61986 R46 2.04727 0.00013 0.00075 -0.00101 -0.00026 2.04701 R47 2.64676 -0.00032 -0.00137 0.00184 0.00046 2.64722 R48 2.04885 -0.00007 0.00007 -0.00023 -0.00016 2.04869 R49 2.64441 -0.00009 -0.00086 0.00130 0.00044 2.64485 R50 2.04922 -0.00013 -0.00004 -0.00015 -0.00019 2.04903 R51 2.71684 0.00014 0.00118 -0.00172 -0.00055 2.71629 A1 1.56087 -0.00005 -0.00182 0.00280 0.00098 1.56185 A2 1.87915 -0.00041 -0.00071 -0.00039 -0.00110 1.87805 A3 2.09711 0.00003 -0.00076 0.00123 0.00048 2.09759 A4 1.91281 0.00018 -0.00111 0.00202 0.00091 1.91372 A5 2.26528 -0.00023 0.00144 -0.00305 -0.00160 2.26368 A6 1.95172 -0.00047 0.00088 -0.00249 -0.00161 1.95011 A7 1.79626 -0.00109 -0.00316 0.00235 -0.00081 1.79545 A8 1.79677 -0.00169 -0.00421 0.00254 -0.00166 1.79511 A9 1.87659 -0.00133 -0.00334 0.00025 -0.00310 1.87349 A10 1.90380 0.00044 -0.00141 0.00184 0.00043 1.90423 A11 1.92643 0.00083 0.00256 0.00088 0.00343 1.92986 A12 1.92000 0.00046 0.00106 -0.00145 -0.00037 1.91962 A13 1.90662 0.00127 0.00085 0.00492 0.00577 1.91239 A14 1.92969 -0.00165 0.00019 -0.00627 -0.00607 1.92362 A15 1.94058 0.00022 -0.00235 0.00407 0.00175 1.94233 A16 1.95061 -0.00046 -0.00289 0.00186 -0.00101 1.94959 A17 1.85570 0.00023 0.00146 0.00038 0.00183 1.85753 A18 1.92178 -0.00000 -0.00221 0.00229 0.00010 1.92188 A19 1.91094 -0.00002 0.00467 -0.00608 -0.00142 1.90952 A20 1.88188 0.00004 0.00175 -0.00306 -0.00132 1.88056 A21 1.92898 -0.00061 0.00034 -0.00261 -0.00227 1.92671 A22 1.89796 0.00026 0.00199 -0.00151 0.00048 1.89844 A23 1.87923 0.00013 0.00026 -0.00146 -0.00121 1.87802 A24 1.89308 0.00026 -0.00289 0.00646 0.00357 1.89665 A25 1.95325 -0.00004 -0.00071 -0.00030 -0.00101 1.95224 A26 1.91068 0.00000 0.00114 -0.00071 0.00043 1.91111 A27 2.13384 -0.00100 0.00133 -0.00469 -0.00338 2.13046 A28 2.11416 0.00106 -0.00107 0.00431 0.00322 2.11737 A29 2.03518 -0.00005 -0.00026 0.00043 0.00015 2.03533 A30 1.91587 0.00031 -0.00388 0.00760 0.00372 1.91959 A31 1.92936 0.00004 0.00008 0.00003 0.00011 1.92947 A32 1.91871 -0.00002 0.00108 -0.00188 -0.00080 1.91791 A33 1.90384 -0.00016 0.00127 -0.00264 -0.00136 1.90248 A34 1.89986 -0.00015 0.00034 -0.00113 -0.00078 1.89908 A35 1.89577 -0.00003 0.00116 -0.00212 -0.00095 1.89482 A36 1.98765 0.00030 0.00074 -0.00041 0.00033 1.98798 A37 2.11477 -0.00040 0.00085 -0.00243 -0.00158 2.11319 A38 2.18076 0.00010 -0.00159 0.00281 0.00122 2.18199 A39 2.07431 -0.00004 0.00043 -0.00084 -0.00043 2.07388 A40 2.04846 0.00006 -0.00042 0.00079 0.00036 2.04883 A41 2.16040 -0.00003 -0.00002 0.00002 -0.00000 2.16040 A42 2.12732 -0.00006 -0.00009 0.00002 -0.00007 2.12725 A43 2.06076 0.00053 -0.00252 0.00608 0.00356 2.06432 A44 2.09510 -0.00047 0.00259 -0.00611 -0.00352 2.09158 A45 2.00283 0.00017 -0.00036 0.00097 0.00061 2.00345 A46 2.07686 -0.00023 -0.00296 0.00431 0.00135 2.07821 A47 2.20349 0.00006 0.00330 -0.00528 -0.00198 2.20151 A48 2.04249 -0.00008 0.00093 -0.00177 -0.00083 2.04166 A49 2.11491 -0.00001 0.00049 -0.00090 -0.00040 2.11451 A50 2.12578 0.00009 -0.00143 0.00266 0.00123 2.12702 A51 2.06744 0.00001 0.00117 -0.00195 -0.00079 2.06666 A52 2.12550 -0.00011 0.00089 -0.00186 -0.00097 2.12453 A53 2.09025 0.00010 -0.00206 0.00382 0.00176 2.09200 A54 1.92253 0.00095 0.00341 -0.00312 0.00029 1.92282 A55 2.13937 -0.00024 -0.00083 0.00099 0.00015 2.13952 A56 2.22128 -0.00070 -0.00258 0.00210 -0.00048 2.22079 A57 1.92169 0.00004 0.00054 -0.00088 -0.00034 1.92135 A58 2.11105 -0.00022 0.00093 -0.00228 -0.00135 2.10971 A59 2.25039 0.00018 -0.00147 0.00318 0.00171 2.25209 A60 2.06737 -0.00011 0.00057 -0.00116 -0.00059 2.06677 A61 2.08229 -0.00010 0.00115 -0.00210 -0.00095 2.08134 A62 2.13353 0.00021 -0.00172 0.00326 0.00154 2.13507 A63 2.11689 0.00030 0.00297 -0.00412 -0.00115 2.11574 A64 2.08561 -0.00018 -0.00283 0.00423 0.00139 2.08700 A65 2.08068 -0.00012 -0.00014 -0.00010 -0.00024 2.08044 A66 1.99627 0.00165 0.00500 -0.00378 0.00122 1.99749 A67 2.12689 -0.00077 -0.00187 0.00106 -0.00081 2.12608 A68 2.16001 -0.00088 -0.00313 0.00273 -0.00040 2.15960 A69 2.10580 0.00006 0.00030 -0.00032 -0.00002 2.10578 A70 2.09950 0.00004 -0.00122 0.00218 0.00096 2.10046 A71 2.07780 -0.00010 0.00090 -0.00183 -0.00093 2.07688 A72 2.10501 0.00014 -0.00118 0.00228 0.00110 2.10610 A73 2.07619 0.00003 -0.00281 0.00483 0.00202 2.07821 A74 2.10198 -0.00017 0.00399 -0.00711 -0.00312 2.09886 A75 2.08680 -0.00001 0.00128 -0.00211 -0.00083 2.08597 A76 2.10290 -0.00003 0.00180 -0.00308 -0.00128 2.10162 A77 2.09347 0.00004 -0.00308 0.00520 0.00211 2.09558 A78 2.08728 -0.00001 0.00260 -0.00432 -0.00172 2.08556 A79 2.10361 -0.00004 0.00044 -0.00086 -0.00042 2.10319 A80 2.09229 0.00005 -0.00303 0.00518 0.00215 2.09444 A81 2.10077 -0.00006 -0.00286 0.00459 0.00172 2.10249 A82 2.09046 0.00013 0.00082 -0.00103 -0.00021 2.09025 A83 2.09196 -0.00008 0.00204 -0.00356 -0.00151 2.09044 A84 3.14392 -0.00020 -0.00207 -0.00425 -0.00631 3.13760 A85 3.14240 -0.00005 -0.00073 -0.00084 -0.00157 3.14083 D1 0.00397 0.00010 0.00164 0.00107 0.00271 0.00668 D2 -3.13977 0.00007 0.00689 -0.00886 -0.00197 3.14144 D3 -0.00277 -0.00015 -0.00264 -0.00081 -0.00346 -0.00623 D4 3.12869 -0.00008 -0.00244 0.00117 -0.00127 3.12742 D5 -2.88982 0.00053 0.01640 -0.01835 -0.00195 -2.89177 D6 -0.80827 0.00056 0.01498 -0.01891 -0.00393 -0.81219 D7 1.31517 -0.00068 0.01593 -0.02494 -0.00901 1.30615 D8 3.02928 0.00005 0.00030 0.00084 0.00115 3.03043 D9 0.01029 0.00018 0.00339 -0.00050 0.00291 0.01320 D10 -1.03173 -0.00000 0.00440 -0.00182 0.00258 -1.02915 D11 1.04449 0.00011 0.00230 0.00359 0.00589 1.05037 D12 3.11321 0.00034 0.00489 0.00110 0.00599 3.11920 D13 1.95936 -0.00012 0.00035 0.00032 0.00067 1.96003 D14 -2.24761 -0.00001 -0.00175 0.00573 0.00398 -2.24363 D15 -0.17889 0.00021 0.00084 0.00324 0.00408 -0.17481 D16 -0.01551 -0.00023 -0.00391 0.00035 -0.00355 -0.01906 D17 3.13035 -0.00001 -0.00441 0.00654 0.00213 3.13248 D18 -3.01905 -0.00011 -0.00019 -0.00161 -0.00180 -3.02084 D19 0.12681 0.00011 -0.00069 0.00457 0.00389 0.13070 D20 -0.00396 -0.00002 -0.00014 -0.00099 -0.00113 -0.00508 D21 3.13988 0.00001 -0.00560 0.00938 0.00378 -3.13953 D22 0.00176 -0.00010 -0.00202 0.00035 -0.00168 0.00009 D23 -3.13527 0.00001 0.00141 -0.00115 0.00028 -3.13499 D24 -0.00199 -0.00009 -0.00197 0.00057 -0.00139 -0.00338 D25 3.13343 -0.00005 -0.00177 0.00150 -0.00026 3.13317 D26 0.01323 0.00015 0.00246 0.00002 0.00247 0.01570 D27 -3.13288 -0.00009 0.00299 -0.00654 -0.00354 -3.13642 D28 -0.00695 -0.00003 -0.00024 -0.00038 -0.00063 -0.00758 D29 3.14095 -0.00007 -0.00046 -0.00132 -0.00178 3.13917 D30 -0.94689 -0.00003 0.03097 -0.01628 0.01470 -0.93219 D31 1.20840 -0.00021 0.02434 -0.00896 0.01538 1.22378 D32 -3.02561 -0.00027 0.02576 -0.01142 0.01434 -3.01127 D33 -3.01806 -0.00003 0.03404 -0.01783 0.01621 -3.00185 D34 -0.86277 -0.00021 0.02740 -0.01051 0.01688 -0.84588 D35 1.18640 -0.00027 0.02882 -0.01297 0.01585 1.20225 D36 1.14395 0.00091 0.03257 -0.01231 0.02027 1.16422 D37 -2.98394 0.00073 0.02594 -0.00499 0.02094 -2.96300 D38 -0.93477 0.00067 0.02736 -0.00745 0.01991 -0.91486 D39 1.27534 0.00059 0.00912 -0.00708 0.00204 1.27738 D40 -0.80383 0.00047 0.00827 -0.00766 0.00061 -0.80322 D41 -2.91350 0.00032 0.00921 -0.01091 -0.00169 -2.91519 D42 -2.95346 -0.00049 0.00486 -0.00653 -0.00168 -2.95514 D43 1.25055 -0.00061 0.00400 -0.00711 -0.00311 1.24744 D44 -0.85912 -0.00076 0.00495 -0.01036 -0.00541 -0.86453 D45 -0.84612 0.00032 0.00674 -0.00538 0.00136 -0.84476 D46 -2.92529 0.00020 0.00589 -0.00596 -0.00008 -2.92536 D47 1.24823 0.00005 0.00683 -0.00921 -0.00237 1.24586 D48 -3.08282 0.00050 0.03191 0.03475 0.06667 -3.01615 D49 0.06360 0.00023 0.03257 0.02193 0.05451 0.11810 D50 1.14051 0.00086 0.03395 0.03094 0.06488 1.20539 D51 -1.99626 0.00059 0.03461 0.01812 0.05272 -1.94354 D52 -0.97478 0.00052 0.03195 0.03352 0.06547 -0.90931 D53 2.17163 0.00024 0.03261 0.02070 0.05331 2.22494 D54 1.11979 -0.00032 -0.00488 -0.00346 -0.00834 1.11145 D55 -0.98121 -0.00034 -0.00402 -0.00510 -0.00912 -0.99033 D56 -3.07402 -0.00032 -0.00620 -0.00128 -0.00749 -3.08151 D57 -1.05188 0.00011 0.00203 -0.01039 -0.00835 -1.06023 D58 3.13030 0.00009 0.00290 -0.01203 -0.00913 3.12118 D59 1.03750 0.00011 0.00071 -0.00821 -0.00750 1.03000 D60 -3.11804 0.00007 -0.00161 -0.00432 -0.00593 -3.12398 D61 1.06414 0.00005 -0.00075 -0.00596 -0.00671 1.05743 D62 -1.02866 0.00007 -0.00294 -0.00215 -0.00508 -1.03374 D63 1.86676 0.00001 -0.00163 0.00199 0.00036 1.86713 D64 -1.27723 -0.00002 0.00421 -0.00909 -0.00487 -1.28209 D65 -2.25054 -0.00003 -0.00826 0.01024 0.00197 -2.24857 D66 0.88865 -0.00006 -0.00242 -0.00084 -0.00326 0.88539 D67 -0.16660 -0.00003 -0.00283 0.00235 -0.00048 -0.16708 D68 2.97260 -0.00006 0.00301 -0.00873 -0.00572 2.96688 D69 0.00532 0.00029 0.00274 0.00096 0.00371 0.00903 D70 -3.14085 -0.00010 0.00108 -0.00660 -0.00549 3.13685 D71 -3.14089 0.00056 0.00210 0.01324 0.01534 -3.12555 D72 -0.00387 0.00017 0.00045 0.00568 0.00613 0.00226 D73 3.13831 0.00009 -0.00119 0.00640 0.00522 -3.13965 D74 0.00192 0.00030 0.00160 0.00793 0.00956 0.01148 D75 0.00128 -0.00017 -0.00058 -0.00571 -0.00629 -0.00501 D76 -3.13512 0.00004 0.00222 -0.00418 -0.00195 -3.13707 D77 3.14096 -0.00044 -0.00200 -0.00912 -0.01112 3.12984 D78 0.00014 -0.00035 -0.00111 -0.00779 -0.00890 -0.00876 D79 0.00387 -0.00006 -0.00037 -0.00166 -0.00203 0.00184 D80 -3.13695 0.00004 0.00052 -0.00033 0.00019 -3.13676 D81 0.00106 0.00007 0.00064 0.00184 0.00249 0.00355 D82 -3.14114 0.00011 0.00046 0.00292 0.00338 -3.13776 D83 3.13736 -0.00014 -0.00224 0.00032 -0.00189 3.13547 D84 -0.00484 -0.00010 -0.00242 0.00140 -0.00101 -0.00585 D85 0.00124 0.00017 0.00322 0.00045 0.00367 0.00490 D86 -3.12919 0.00010 0.00297 -0.00169 0.00128 -3.12791 D87 3.13789 0.00005 -0.00056 0.00210 0.00156 3.13944 D88 0.00747 -0.00003 -0.00080 -0.00004 -0.00083 0.00663 D89 -2.94930 -0.00008 -0.00183 -0.00006 -0.00189 -2.95120 D90 0.19333 -0.00009 -0.00187 -0.00049 -0.00236 0.19096 D91 0.19742 0.00005 0.00207 -0.00177 0.00030 0.19772 D92 -2.94314 0.00004 0.00203 -0.00220 -0.00017 -2.94330 D93 3.14143 -0.00001 -0.00079 0.00116 0.00037 -3.14138 D94 -0.00127 -0.00005 0.00043 -0.00262 -0.00219 -0.00347 D95 -0.00094 -0.00010 -0.00168 -0.00019 -0.00187 -0.00281 D96 3.13954 -0.00015 -0.00047 -0.00396 -0.00443 3.13511 D97 3.13939 -0.00000 0.00066 -0.00128 -0.00062 3.13877 D98 -0.00108 0.00005 -0.00056 0.00252 0.00196 0.00088 D99 -0.00161 -0.00004 0.00084 -0.00234 -0.00149 -0.00310 D100 3.14111 0.00001 -0.00038 0.00147 0.00109 -3.14098 D101 -3.13239 -0.00001 0.00076 -0.00167 -0.00091 -3.13331 D102 0.02247 -0.00001 0.00219 -0.00401 -0.00182 0.02065 D103 0.00817 0.00000 0.00080 -0.00124 -0.00045 0.00772 D104 -3.12015 0.00000 0.00222 -0.00357 -0.00135 -3.12150 D105 3.13426 0.00001 -0.00103 0.00203 0.00100 3.13526 D106 -0.00442 0.00001 -0.00178 0.00325 0.00146 -0.00296 D107 -0.00632 -0.00000 -0.00107 0.00161 0.00054 -0.00578 D108 3.13818 -0.00000 -0.00182 0.00283 0.00100 3.13919 D109 -0.00448 -0.00000 0.00002 -0.00009 -0.00007 -0.00455 D110 -3.13958 0.00001 0.00048 -0.00062 -0.00014 -3.13972 D111 3.12400 -0.00000 -0.00141 0.00224 0.00084 3.12484 D112 -0.01109 0.00001 -0.00095 0.00171 0.00076 -0.01033 D113 0.00083 0.00001 0.00052 -0.00065 -0.00013 0.00070 D114 -3.13855 -0.00001 -0.00013 0.00004 -0.00009 -3.13864 D115 3.13947 0.00001 0.00128 -0.00186 -0.00058 3.13889 D116 0.00009 -0.00001 0.00062 -0.00117 -0.00055 -0.00046 D117 -0.00112 0.00000 -0.00058 0.00106 0.00049 -0.00063 D118 -3.14002 0.00002 -0.00002 0.00061 0.00059 -3.13943 D119 3.13401 -0.00000 -0.00101 0.00156 0.00055 3.13457 D120 -0.00489 0.00001 -0.00045 0.00111 0.00065 -0.00423 D121 0.00294 -0.00001 0.00031 -0.00070 -0.00039 0.00255 D122 -3.14135 -0.00002 -0.00025 -0.00024 -0.00049 3.14134 D123 -3.14085 0.00001 0.00096 -0.00139 -0.00043 -3.14128 D124 -0.00196 -0.00001 0.00040 -0.00093 -0.00053 -0.00249 Item Value Threshold Converged? Maximum Force 0.001692 0.000002 NO RMS Force 0.000385 0.000001 NO Maximum Displacement 0.276563 0.000006 NO RMS Displacement 0.045070 0.000004 NO Predicted change in Energy=-1.636810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763585 -1.562664 2.604211 2 9 0 -3.559080 -0.877172 1.751809 3 9 0 -6.950191 -0.982788 -1.470899 4 8 0 -0.790688 0.308747 -1.225846 5 7 0 -2.205957 1.999564 0.781827 6 7 0 1.570895 -1.034667 0.231539 7 7 0 -1.976822 2.746284 -0.318845 8 7 0 -3.823977 3.467739 0.747583 9 7 0 8.706594 0.794673 -1.711184 10 6 0 -1.510229 -0.183691 -0.120371 11 6 0 -0.866065 -1.541905 0.284986 12 6 0 -1.396919 0.825060 1.047836 13 6 0 -2.980996 -0.403084 -0.489670 14 6 0 -0.783600 -2.496516 -0.909438 15 6 0 0.500982 -1.351555 0.892046 16 6 0 -3.939622 -0.745369 0.462026 17 6 0 -3.428244 -0.259787 -1.804528 18 6 0 2.672272 -0.934148 1.059519 19 6 0 -5.277107 -0.946431 0.169169 20 6 0 -4.761865 -0.454012 -2.152751 21 6 0 -3.316031 2.432460 1.397361 22 6 0 2.421021 -1.183268 2.381152 23 6 0 -5.660933 -0.794924 -1.154873 24 6 0 3.977633 -0.571918 0.475313 25 6 0 -2.971721 3.616011 -0.296943 26 6 0 5.160880 -0.675780 1.219763 27 6 0 4.040291 -0.114286 -0.848257 28 6 0 6.379458 -0.323051 0.662382 29 6 0 5.253900 0.239396 -1.417537 30 6 0 6.426348 0.136331 -0.660169 31 6 0 7.687934 0.501127 -1.244500 32 1 0 -1.514550 -1.975135 1.052617 33 1 0 -0.352720 1.131976 1.144933 34 1 0 -1.738933 0.395575 1.989390 35 1 0 -0.124864 -2.081813 -1.673196 36 1 0 -1.773746 -2.655736 -1.342064 37 1 0 -0.385762 -3.461010 -0.587331 38 1 0 -1.030652 1.245111 -1.339852 39 1 0 -2.704512 0.001789 -2.567237 40 1 0 -5.987133 -1.207260 0.943986 41 1 0 -5.105511 -0.345568 -3.174447 42 1 0 -3.697587 1.974983 2.299701 43 1 0 3.101667 -1.158223 3.219513 44 1 0 -3.078377 4.378819 -1.054953 45 1 0 5.136281 -1.045179 2.238939 46 1 0 3.124963 -0.036971 -1.422355 47 1 0 7.292398 -0.406547 1.241077 48 1 0 5.298893 0.595626 -2.440658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458915 0.000000 3 F 8.743290 4.679384 0.000000 4 O 4.537321 4.235188 6.298221 0.000000 5 N 4.982844 3.323765 6.039615 2.982046 0.000000 6 N 2.561269 5.352818 8.689642 3.083148 4.875857 7 N 5.883971 4.463247 6.321993 2.858522 1.349656 8 N 7.056752 4.467314 5.873846 4.803592 2.185109 9 N 9.341898 12.854343 15.759188 9.522082 11.258358 10 C 3.807249 2.860727 5.661772 1.407945 2.462641 11 C 2.834606 3.137796 6.357069 2.390232 3.818922 12 C 3.576494 2.840442 6.360123 2.409092 1.450780 13 C 4.993857 2.362872 4.129573 2.417872 2.826678 14 C 3.951151 4.172265 6.374437 2.823060 5.009812 15 C 1.745003 4.177120 7.825566 2.985043 4.309253 16 C 5.232311 1.351193 3.585539 3.725031 3.262288 17 C 6.221407 3.611899 3.610838 2.759493 3.645255 18 C 2.534599 6.269949 9.949732 4.331255 5.699201 19 C 6.542105 2.336913 2.343151 4.863074 4.299558 20 C 7.374849 4.107474 2.352296 4.148638 4.600483 21 C 5.836161 3.337419 5.753081 4.215297 1.341099 22 C 1.714874 6.020912 10.134007 5.054861 5.839280 23 C 7.482952 3.587945 1.340653 4.994238 4.847352 24 C 3.980438 7.650141 11.107380 5.138716 6.703973 25 C 7.013407 4.973033 6.193169 4.069123 2.088789 26 C 4.694620 8.738497 12.410155 6.509336 7.849811 27 C 4.975353 8.068009 11.042313 4.864144 6.792728 28 C 6.070039 10.013413 13.515387 7.441477 8.894839 29 C 6.291645 9.431865 12.265252 6.048024 7.974011 30 C 6.753491 10.322480 13.447731 7.241224 8.948054 31 C 8.186478 11.720618 14.714889 8.480825 10.209819 32 H 2.787020 2.423735 6.074460 3.306279 4.043464 33 H 3.261398 3.832195 7.405500 2.547570 2.078231 34 H 3.236557 2.233666 6.405520 3.353275 2.061334 35 H 4.399440 4.997565 6.916203 2.521551 5.197665 36 H 4.817255 3.990333 5.441593 3.125391 5.135128 37 H 3.887243 4.713570 7.072057 3.844832 5.916551 38 H 5.163189 4.522764 6.326266 0.973323 2.540091 39 H 6.420209 4.489656 4.494122 2.357175 3.931398 40 H 6.960952 2.580112 2.609509 5.831765 4.960575 41 H 8.325893 5.190573 2.590554 4.779421 5.436834 42 H 5.701731 2.907604 5.791827 4.863732 2.128264 43 H 2.451285 6.826324 11.093719 6.087992 6.639639 44 H 7.965638 5.977828 6.626521 4.672068 3.129814 45 H 4.418335 8.710615 12.643164 6.997629 8.080971 46 H 4.910915 7.446992 10.119568 3.935792 6.117565 47 H 6.769057 10.873679 14.509934 8.481370 9.809130 48 H 7.118844 9.910075 12.388376 6.216194 8.287233 6 7 8 9 10 6 N 0.000000 7 N 5.213905 0.000000 8 N 7.045751 2.251610 0.000000 9 N 7.618324 10.949099 13.046303 0.000000 10 C 3.215793 2.973525 4.409049 10.386113 0.000000 11 C 2.489763 4.470677 5.836075 10.053859 1.556922 12 C 3.596226 2.428004 3.600627 10.473494 1.547620 13 C 4.651747 3.309995 4.150264 11.812133 1.532211 14 C 2.997078 5.409208 6.896518 10.076632 2.549466 15 C 1.296688 4.939438 6.477016 8.872156 2.536507 16 C 5.522917 4.080929 4.224358 12.923674 2.560589 17 C 5.453200 3.653811 4.534790 12.180923 2.553616 18 C 1.381553 6.087654 7.853354 6.861389 4.410062 19 C 6.848854 4.976563 4.683060 14.216577 3.854215 20 C 6.791601 4.621857 4.967062 13.533424 3.844057 21 C 6.104274 2.199393 1.323640 12.525530 3.522595 22 C 2.316383 6.486323 7.956156 7.756796 4.765659 23 C 7.367425 5.178008 5.016377 14.465895 4.321127 24 C 2.462915 6.862702 8.789657 5.386224 5.533732 25 C 6.522534 1.321639 1.356229 12.097234 4.074907 26 C 3.740773 8.063784 9.905521 4.829573 6.822156 27 C 2.847978 6.683471 8.787737 4.831690 5.598474 28 C 4.879991 8.956062 10.885193 3.506948 7.929647 29 C 4.231692 7.731425 9.875109 3.509367 6.900368 30 C 5.073638 8.805772 10.869646 2.595683 7.961347 31 C 6.477309 9.965193 12.053766 1.158287 9.291870 32 H 3.328456 4.938258 5.920420 10.944506 2.141306 33 H 3.037914 2.717783 4.202773 9.504858 2.161435 34 H 4.011308 3.303085 3.915059 11.088848 2.199761 35 H 2.756833 5.345515 7.095149 9.288178 2.816624 36 H 4.036175 5.501821 6.787269 11.039886 2.770015 37 H 3.222762 6.413583 7.849260 10.101724 3.496183 38 H 3.799303 2.047245 4.135229 9.754729 1.938711 39 H 5.214067 3.621747 4.924840 11.470607 2.729078 40 H 7.593493 5.771294 5.154943 15.065300 4.714150 41 H 7.526618 5.244302 5.618360 13.936123 4.720130 42 H 6.410319 3.226875 2.157166 13.089845 3.911670 43 H 3.359542 7.318210 8.687607 7.716267 5.777035 44 H 7.250974 2.102487 2.152933 12.335407 4.914166 45 H 4.091668 8.456576 10.142820 5.633441 7.105252 46 H 2.479092 5.915442 8.079566 5.650633 4.816814 47 H 5.843740 9.914239 11.782505 3.486936 8.910076 48 H 4.867901 7.878035 10.081699 3.490584 7.235690 11 12 13 14 15 11 C 0.000000 12 C 2.542886 0.000000 13 C 2.523873 2.526176 0.000000 14 C 1.531252 3.903838 3.063856 0.000000 15 C 1.507837 2.892049 3.864312 2.491272 0.000000 16 C 3.180026 3.045449 1.393502 3.861076 4.502371 17 C 3.546076 3.665945 1.396215 3.577469 4.888997 18 C 3.672751 4.433200 5.885699 4.273271 2.217380 19 C 4.452560 4.355008 2.449779 4.874193 5.837208 20 C 4.722640 4.816912 2.437196 4.641577 6.146050 21 C 4.799509 2.527626 3.422491 6.002444 5.398491 22 C 3.915031 4.515283 6.167017 4.777259 2.435632 23 C 5.061811 5.065382 2.788924 5.171463 6.516818 24 C 4.943532 5.582574 7.027248 5.318925 3.587283 25 C 5.601475 3.475319 4.023724 6.521197 6.176574 26 C 6.160198 6.729547 8.323861 6.571562 4.720033 27 C 5.233992 5.834449 7.036367 5.380399 4.133545 28 C 7.357013 7.870119 9.431423 7.648790 5.972189 29 C 6.597392 7.117194 8.311873 6.647916 5.518652 30 C 7.542485 8.037109 9.424338 7.679672 6.303422 31 C 8.926601 9.375196 10.733752 8.992498 7.723311 32 H 1.094293 2.802668 2.645837 2.157727 2.115894 33 H 2.855288 1.092693 3.454877 4.191904 2.638311 34 H 2.724100 1.089933 2.885536 4.204766 3.045299 35 H 2.162258 4.179958 3.518005 1.090523 2.739604 36 H 2.170668 4.239052 2.694155 1.092202 3.444783 37 H 2.162081 4.697511 4.011943 1.091914 2.724826 38 H 3.230270 2.451866 2.691319 3.774396 3.750993 39 H 3.728010 3.931454 2.134632 3.560861 4.906463 40 H 5.174128 5.021073 3.426211 5.672223 6.489927 41 H 5.601053 5.740357 3.424164 5.332518 6.998653 42 H 4.944199 2.860518 3.734876 6.227697 5.538532 43 H 4.949905 5.374650 7.164291 5.825339 3.495431 44 H 6.461017 4.458501 4.816185 7.249650 7.031345 45 H 6.331889 6.899219 8.587653 6.860295 4.836732 46 H 4.594361 5.224209 6.187623 4.646431 3.737628 47 H 8.292386 8.778293 10.418163 8.614780 6.865725 48 H 7.071413 7.553551 8.565065 6.993047 6.157790 16 17 18 19 20 16 C 0.000000 17 C 2.373724 0.000000 18 C 6.641519 6.773022 0.000000 19 C 1.383856 2.790207 7.999094 0.000000 20 C 2.756453 1.391951 8.112681 2.428840 0.000000 21 C 3.370803 4.184839 6.878078 4.095262 4.798484 22 C 6.658272 7.251664 1.368174 8.013123 8.525370 23 C 2.362145 2.386069 8.623527 1.386854 1.385751 24 C 7.919166 7.755135 1.475288 9.267373 9.126853 25 C 4.531501 4.183662 7.375540 5.133024 4.818062 26 C 9.132258 9.115505 2.507110 10.494216 10.482552 27 C 8.111358 7.530912 2.486616 9.409651 8.904778 28 C 10.329662 10.113391 3.778146 11.683637 11.492224 29 C 9.435219 8.705088 3.765344 10.715686 10.066623 30 C 10.463749 9.928718 4.265716 11.782658 11.302761 31 C 11.818039 11.156255 5.703103 13.121973 12.519373 32 H 2.782462 3.842905 4.314300 3.999443 4.809704 33 H 4.105686 4.482764 3.664251 5.433367 5.729802 34 H 2.911636 4.204412 4.700165 4.199150 5.197812 35 H 4.571393 3.774831 4.075394 5.588292 4.937761 36 H 3.405182 2.948187 5.338403 4.180800 3.799165 37 H 4.594102 4.581058 4.295198 5.551635 5.535598 38 H 3.958646 2.868638 4.921158 5.011225 4.179685 39 H 3.355619 1.083483 6.552797 3.873665 2.147616 40 H 2.153585 3.872976 8.664481 1.082824 3.414446 41 H 3.839671 2.167316 8.875066 3.401507 1.083381 42 H 3.291800 4.680966 7.111695 3.945720 5.182377 43 H 7.573238 8.287817 2.213631 8.919266 9.549464 44 H 5.412973 4.711787 8.109783 5.889922 5.234076 45 H 9.253071 9.503555 2.733989 10.617549 10.844801 46 H 7.345821 6.568122 2.677603 8.599701 7.931548 47 H 11.264102 11.145824 4.653696 12.626674 12.523001 48 H 9.776196 8.792002 4.635794 11.001859 10.119460 21 22 23 24 25 21 C 0.000000 22 C 6.852380 0.000000 23 C 4.735870 8.830191 0.000000 24 C 7.941914 2.535549 9.777995 0.000000 25 C 2.095234 7.699801 5.236816 8.150377 0.000000 26 C 9.030544 3.018806 11.079924 1.401808 9.319821 27 C 8.102111 3.767471 9.729904 1.401852 7.961619 28 C 10.106214 4.400382 12.185898 2.421920 10.192206 29 C 9.283151 4.947646 10.966877 2.422802 8.962036 30 C 10.218590 5.199386 12.133191 2.790545 10.028151 31 C 11.480276 6.612330 13.411936 4.227945 11.145789 32 H 4.774000 4.228568 4.843387 5.697927 5.933428 33 H 3.245951 3.818669 6.097473 4.701446 3.886979 34 H 2.643225 4.466704 5.165826 5.992295 4.137425 35 H 6.323807 4.871001 5.707259 4.870971 6.516430 36 H 5.981039 5.798842 4.313686 6.381498 6.470103 37 H 6.874480 4.677396 5.937806 5.339971 7.540274 38 H 3.758336 5.626450 5.063147 5.628440 3.236753 39 H 4.690432 7.222327 3.371935 7.364599 4.276475 40 H 4.537388 8.530128 2.163708 9.995993 5.822074 41 H 5.641020 9.392289 2.142217 9.791602 5.341086 42 H 1.081244 6.886114 4.843675 8.290000 3.156329 43 H 7.576285 1.080165 9.800531 2.939677 8.487922 44 H 3.139847 8.543244 5.783355 8.754358 1.080663 45 H 9.178443 2.722486 11.320796 2.162595 9.690051 46 H 7.452201 4.034377 8.822585 2.148106 7.195859 47 H 10.982857 5.062941 13.178778 3.406084 11.130975 48 H 9.608396 5.890370 11.122259 3.407605 9.062080 26 27 28 29 30 26 C 0.000000 27 C 2.418202 0.000000 28 C 1.385650 2.792367 0.000000 29 C 2.793126 1.386368 2.430904 0.000000 30 C 2.407297 2.406543 1.400847 1.399594 0.000000 31 C 3.720714 3.720355 2.455113 2.454174 1.437400 32 H 6.802766 6.158924 8.074468 7.537753 8.393437 33 H 5.802875 4.982421 6.904504 6.228734 7.085581 34 H 7.024781 6.458454 8.257460 7.780183 8.588317 35 H 6.187506 4.679766 7.131226 5.863827 6.990333 36 H 7.653249 6.364420 8.714010 7.601006 8.689197 37 H 6.464390 5.555052 7.561533 6.796178 7.703961 38 H 6.969686 5.272959 7.834399 6.364990 7.569558 39 H 8.755847 6.961375 9.646475 8.044538 9.328859 40 H 11.164081 10.244801 12.401359 11.577150 12.588607 41 H 11.172148 9.439828 12.108934 10.523607 11.812602 42 H 9.309417 8.611008 10.464637 9.846788 10.706799 43 H 2.910688 4.303204 4.240323 5.299780 5.270797 44 H 9.930190 8.420579 10.700816 9.310914 10.416062 45 H 1.084333 3.405662 2.133656 3.877342 3.386010 46 H 3.396149 1.083233 3.875527 2.146805 3.392654 47 H 2.148560 3.876458 1.084121 3.411883 2.158586 48 H 3.877397 2.150301 3.411810 1.084298 2.156907 31 32 33 34 35 31 C 0.000000 32 H 9.802772 0.000000 33 H 8.411865 3.318510 0.000000 34 H 9.966695 2.558937 1.782409 0.000000 35 H 8.239853 3.061481 4.280445 4.707145 0.000000 36 H 9.974903 2.502978 4.748814 4.517776 1.777033 37 H 9.017482 2.484234 4.908905 4.831544 1.774643 38 H 8.750792 4.040798 2.578090 3.508165 3.464101 39 H 10.488179 4.292736 4.537451 4.674427 3.434427 40 H 13.954050 4.539320 6.104016 4.659308 6.479250 41 H 12.965871 5.780878 6.590084 6.208732 5.484081 42 H 12.015145 4.682340 3.637622 2.535183 6.708641 43 H 6.611709 5.164518 4.634834 5.230574 5.933138 44 H 11.444906 6.874601 4.776055 5.189255 7.130584 45 H 4.586540 6.819511 6.005496 7.028984 6.637700 46 H 4.598031 5.604200 4.477911 5.956895 3.847814 47 H 2.675522 8.947532 7.798982 9.097709 8.143419 48 H 2.673432 8.076806 6.714526 8.318434 6.097115 36 37 38 39 40 36 H 0.000000 37 H 1.773298 0.000000 38 H 3.970995 4.809340 0.000000 39 H 3.070800 4.613849 2.419531 0.000000 40 H 5.007668 6.228938 5.983037 4.956418 0.000000 41 H 4.449175 6.218936 4.743466 2.500831 4.298983 42 H 6.197353 6.989504 4.570733 5.344790 4.148090 43 H 6.842528 5.653057 6.606049 8.279120 9.369457 44 H 7.160270 8.302516 3.754260 4.645985 6.607639 45 H 7.947701 6.657102 7.488941 9.255998 11.199710 46 H 5.555333 4.974586 4.349676 5.940963 9.486803 47 H 9.691565 8.463271 8.869179 10.705522 13.306966 48 H 7.861328 7.225401 6.457302 8.026404 11.919756 41 42 43 44 45 41 H 0.000000 42 H 6.110115 0.000000 43 H 10.435559 7.542738 0.000000 44 H 5.560698 4.173195 9.333962 0.000000 45 H 11.605537 9.336076 2.261406 10.380274 0.000000 46 H 8.420555 8.028005 4.775426 7.623360 4.297320 47 H 13.160878 11.294784 4.694832 11.650084 2.460166 48 H 10.472626 10.262080 6.319915 9.295772 4.961583 46 47 48 46 H 0.000000 47 H 4.959634 0.000000 48 H 2.482557 4.305065 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901400 0.0616675 0.0597110 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.0085094231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-66136.chk" B after Tr= -0.002558 0.008383 0.005644 Rot= 1.000000 -0.000431 -0.000176 0.000467 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2419 890. Error on total polarization charges = 0.01075 SCF Done: E(RM062X) = -1794.88265371 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000323487 -0.000013667 -0.000035729 2 9 -0.000468425 -0.000969135 0.000277825 3 9 0.000168349 -0.000045523 0.000080438 4 8 0.000000221 -0.000830703 0.000446578 5 7 0.000395780 0.000439994 -0.000458013 6 7 0.000257049 0.000157136 0.000242866 7 7 0.000615614 -0.000583927 -0.000276417 8 7 -0.000584213 0.000290802 0.000324392 9 7 -0.000518945 -0.000109512 0.000044816 10 6 -0.000113593 0.000001476 0.000024502 11 6 0.000016697 0.000679642 -0.000758161 12 6 0.000857932 0.000250064 0.000087538 13 6 0.000012708 0.000345743 -0.000530798 14 6 0.000067074 0.000222412 0.000158362 15 6 0.000533773 -0.000097215 0.000053560 16 6 -0.000094531 0.000061580 -0.000391142 17 6 0.000365078 -0.000433585 0.000484448 18 6 -0.000341412 -0.000003508 -0.000598499 19 6 -0.000138148 -0.000010501 -0.000170655 20 6 -0.000223810 -0.000111703 0.000190255 21 6 0.000087006 0.001266204 -0.001150839 22 6 0.000017318 -0.000068039 0.000158584 23 6 -0.000073338 0.000110135 -0.000106498 24 6 -0.000005939 0.000135597 -0.000343963 25 6 -0.000471751 -0.001154970 0.001738705 26 6 -0.000285021 0.000167500 -0.000491944 27 6 -0.000292978 -0.000341419 0.000847132 28 6 -0.000241439 0.000155928 -0.000532400 29 6 0.000354598 -0.000119933 0.000577934 30 6 -0.000063404 -0.000036902 0.000003881 31 6 0.001000117 0.000185302 -0.000010495 32 1 -0.000548322 -0.000114817 0.000394969 33 1 0.000033298 0.000050288 -0.000232327 34 1 0.000440212 0.000349628 -0.000284190 35 1 0.000028546 0.000124145 0.000073697 36 1 -0.000126592 0.000042134 0.000019892 37 1 0.000086305 -0.000052782 -0.000003954 38 1 -0.000194163 0.000012893 0.000147333 39 1 0.000283907 0.000101866 0.000041438 40 1 0.000035079 0.000038462 -0.000105506 41 1 0.000002968 0.000018689 0.000141647 42 1 -0.000182771 0.000060980 -0.000137165 43 1 -0.000151990 0.000043739 -0.000113038 44 1 -0.000046588 -0.000083005 0.000177045 45 1 -0.000040845 -0.000079563 0.000050909 46 1 -0.000319988 -0.000089421 0.000027711 47 1 0.000076767 0.000065146 -0.000186632 48 1 0.000115297 -0.000027653 0.000101905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738705 RMS 0.000381109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002331106 RMS 0.000408626 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= -3.65D-05 DEPred=-1.64D-04 R= 2.23D-01 Trust test= 2.23D-01 RLast= 1.62D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00229 0.00266 0.00356 0.00674 0.00707 Eigenvalues --- 0.01038 0.01099 0.01236 0.01452 0.01553 Eigenvalues --- 0.01576 0.01620 0.01698 0.01727 0.01788 Eigenvalues --- 0.01998 0.02088 0.02102 0.02149 0.02154 Eigenvalues --- 0.02174 0.02183 0.02185 0.02191 0.02202 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02302 0.02373 0.02474 Eigenvalues --- 0.02519 0.02565 0.02656 0.03854 0.04476 Eigenvalues --- 0.04774 0.05202 0.05428 0.05640 0.05706 Eigenvalues --- 0.05784 0.06401 0.07264 0.09057 0.12619 Eigenvalues --- 0.13492 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 0.16108 0.16825 Eigenvalues --- 0.16879 0.18102 0.18940 0.21422 0.22045 Eigenvalues --- 0.22277 0.22496 0.23306 0.23636 0.23841 Eigenvalues --- 0.23868 0.24326 0.24629 0.24716 0.24854 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26289 0.27150 0.28988 0.29147 0.29315 Eigenvalues --- 0.29705 0.31216 0.32010 0.32727 0.34308 Eigenvalues --- 0.34453 0.34525 0.34572 0.34778 0.35197 Eigenvalues --- 0.35285 0.35366 0.35471 0.35482 0.35543 Eigenvalues --- 0.35606 0.35673 0.35744 0.35854 0.36004 Eigenvalues --- 0.36115 0.38042 0.39834 0.41865 0.42455 Eigenvalues --- 0.42774 0.43105 0.44710 0.45624 0.46063 Eigenvalues --- 0.46715 0.46898 0.47360 0.47383 0.47686 Eigenvalues --- 0.47753 0.48195 0.48510 0.49794 0.51994 Eigenvalues --- 0.52703 0.53089 0.55261 0.56406 0.60014 Eigenvalues --- 0.61274 0.65178 1.29318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.05254397D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58863 0.37227 0.03910 Iteration 1 RMS(Cart)= 0.02274686 RMS(Int)= 0.00017397 Iteration 2 RMS(Cart)= 0.00036072 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29758 -0.00020 0.00106 -0.00176 -0.00070 3.29688 R2 3.24064 0.00008 0.00093 -0.00118 -0.00025 3.24039 R3 2.55338 0.00023 0.00088 -0.00108 -0.00020 2.55319 R4 2.53347 -0.00017 -0.00121 0.00158 0.00037 2.53383 R5 2.66063 -0.00085 -0.00089 0.00038 -0.00051 2.66012 R6 1.83931 0.00004 -0.00003 0.00008 0.00005 1.83936 R7 2.55048 -0.00098 -0.00002 -0.00080 -0.00082 2.54966 R8 2.74158 0.00027 -0.00069 0.00124 0.00056 2.74214 R9 2.53431 0.00055 0.00074 -0.00056 0.00018 2.53449 R10 2.45039 -0.00038 -0.00104 0.00121 0.00017 2.45055 R11 2.61076 -0.00080 -0.00040 -0.00019 -0.00059 2.61016 R12 2.49754 0.00046 0.00010 0.00022 0.00033 2.49786 R13 2.50132 -0.00110 -0.00112 0.00070 -0.00042 2.50090 R14 2.56290 -0.00071 -0.00040 -0.00008 -0.00048 2.56242 R15 2.18885 -0.00050 -0.00024 0.00017 -0.00007 2.18878 R16 2.94216 -0.00108 0.00047 -0.00242 -0.00196 2.94020 R17 2.92458 0.00049 0.00059 -0.00051 0.00008 2.92466 R18 2.89546 0.00027 -0.00020 0.00065 0.00045 2.89591 R19 2.89365 -0.00041 -0.00014 -0.00035 -0.00049 2.89316 R20 2.84940 -0.00029 -0.00014 -0.00029 -0.00043 2.84897 R21 2.06791 0.00065 0.00067 -0.00030 0.00037 2.06828 R22 2.06489 0.00003 0.00010 -0.00010 0.00000 2.06489 R23 2.05968 -0.00052 -0.00014 -0.00024 -0.00038 2.05930 R24 2.63334 0.00073 -0.00032 0.00108 0.00075 2.63409 R25 2.63846 -0.00065 -0.00023 -0.00023 -0.00046 2.63800 R26 2.06079 0.00001 -0.00018 0.00033 0.00014 2.06093 R27 2.06396 0.00010 0.00014 -0.00012 0.00003 2.06399 R28 2.06342 0.00008 0.00004 0.00005 0.00008 2.06350 R29 2.61511 0.00016 -0.00016 0.00039 0.00023 2.61533 R30 2.63041 0.00006 -0.00021 0.00034 0.00013 2.63053 R31 2.04749 0.00019 0.00015 -0.00004 0.00011 2.04760 R32 2.58547 0.00022 -0.00014 0.00040 0.00026 2.58573 R33 2.78789 -0.00026 -0.00002 -0.00033 -0.00035 2.78754 R34 2.62077 -0.00035 0.00016 -0.00056 -0.00040 2.62038 R35 2.04624 -0.00011 -0.00007 -0.00004 -0.00011 2.04613 R36 2.61869 -0.00044 0.00007 -0.00051 -0.00044 2.61825 R37 2.04729 -0.00013 -0.00002 -0.00014 -0.00016 2.04714 R38 2.04325 -0.00008 0.00006 -0.00019 -0.00013 2.04312 R39 2.04122 -0.00018 -0.00011 -0.00007 -0.00018 2.04104 R40 2.64903 -0.00036 -0.00052 0.00038 -0.00014 2.64890 R41 2.64912 -0.00101 -0.00027 -0.00062 -0.00089 2.64823 R42 2.04216 -0.00017 -0.00004 -0.00018 -0.00022 2.04193 R43 2.61850 0.00022 -0.00009 0.00034 0.00025 2.61875 R44 2.04909 0.00008 0.00025 -0.00027 -0.00002 2.04908 R45 2.61986 0.00044 -0.00001 0.00041 0.00041 2.62026 R46 2.04701 0.00025 0.00016 0.00010 0.00025 2.04726 R47 2.64722 -0.00067 -0.00028 -0.00025 -0.00053 2.64669 R48 2.04869 -0.00004 0.00007 -0.00015 -0.00008 2.04861 R49 2.64485 -0.00032 -0.00024 0.00003 -0.00021 2.64464 R50 2.04903 -0.00010 0.00008 -0.00024 -0.00016 2.04886 R51 2.71629 0.00043 0.00030 0.00004 0.00035 2.71664 A1 1.56185 -0.00035 -0.00053 0.00023 -0.00030 1.56155 A2 1.87805 -0.00043 0.00040 -0.00176 -0.00135 1.87670 A3 2.09759 0.00028 -0.00025 0.00069 0.00045 2.09803 A4 1.91372 -0.00015 -0.00045 0.00038 -0.00007 1.91365 A5 2.26368 -0.00013 0.00076 -0.00131 -0.00055 2.26313 A6 1.95011 -0.00006 0.00072 -0.00131 -0.00059 1.94952 A7 1.79545 -0.00091 0.00012 -0.00192 -0.00180 1.79365 A8 1.79511 -0.00117 0.00040 -0.00323 -0.00283 1.79228 A9 1.87349 0.00033 0.00105 -0.00362 -0.00257 1.87092 A10 1.90423 -0.00066 -0.00027 -0.00177 -0.00204 1.90219 A11 1.92986 -0.00044 -0.00124 0.00037 -0.00087 1.92899 A12 1.91962 -0.00011 0.00023 0.00049 0.00071 1.92033 A13 1.91239 -0.00071 -0.00232 0.00319 0.00087 1.91326 A14 1.92362 0.00154 0.00251 0.00121 0.00371 1.92733 A15 1.94233 -0.00010 -0.00088 0.00062 -0.00026 1.94207 A16 1.94959 0.00003 0.00022 -0.00102 -0.00079 1.94880 A17 1.85753 -0.00006 -0.00065 0.00109 0.00043 1.85796 A18 1.92188 -0.00005 -0.00019 -0.00027 -0.00046 1.92142 A19 1.90952 0.00011 0.00090 -0.00028 0.00062 1.91014 A20 1.88056 0.00008 0.00066 -0.00012 0.00055 1.88110 A21 1.92671 0.00055 0.00096 -0.00053 0.00042 1.92714 A22 1.89844 -0.00001 -0.00006 0.00035 0.00029 1.89873 A23 1.87802 -0.00036 0.00051 -0.00130 -0.00079 1.87723 A24 1.89665 -0.00040 -0.00167 0.00126 -0.00041 1.89624 A25 1.95224 0.00018 0.00037 0.00024 0.00061 1.95285 A26 1.91111 0.00004 -0.00010 -0.00003 -0.00012 1.91099 A27 2.13046 0.00233 0.00148 0.00109 0.00258 2.13304 A28 2.11737 -0.00201 -0.00140 -0.00077 -0.00216 2.11522 A29 2.03533 -0.00032 -0.00008 -0.00033 -0.00040 2.03493 A30 1.91959 -0.00021 -0.00179 0.00193 0.00014 1.91973 A31 1.92947 -0.00009 -0.00004 -0.00012 -0.00016 1.92931 A32 1.91791 0.00008 0.00040 -0.00029 0.00011 1.91802 A33 1.90248 0.00013 0.00065 -0.00074 -0.00009 1.90239 A34 1.89908 0.00005 0.00035 -0.00047 -0.00012 1.89896 A35 1.89482 0.00005 0.00047 -0.00036 0.00011 1.89493 A36 1.98798 0.00038 -0.00009 0.00075 0.00067 1.98865 A37 2.11319 -0.00003 0.00071 -0.00110 -0.00039 2.11281 A38 2.18199 -0.00035 -0.00061 0.00033 -0.00028 2.18171 A39 2.07388 0.00103 0.00021 0.00120 0.00141 2.07529 A40 2.04883 -0.00083 -0.00018 -0.00099 -0.00116 2.04766 A41 2.16040 -0.00020 -0.00000 -0.00021 -0.00021 2.16019 A42 2.12725 0.00033 0.00002 0.00045 0.00047 2.12772 A43 2.06432 -0.00041 -0.00164 0.00162 -0.00002 2.06430 A44 2.09158 0.00007 0.00162 -0.00208 -0.00045 2.09113 A45 2.00345 0.00003 -0.00028 0.00045 0.00017 2.00362 A46 2.07821 -0.00050 -0.00076 0.00015 -0.00061 2.07760 A47 2.20151 0.00047 0.00104 -0.00061 0.00043 2.20194 A48 2.04166 0.00021 0.00041 -0.00019 0.00022 2.04188 A49 2.11451 -0.00006 0.00020 -0.00035 -0.00015 2.11436 A50 2.12702 -0.00015 -0.00060 0.00054 -0.00007 2.12695 A51 2.06666 0.00007 0.00040 -0.00052 -0.00012 2.06654 A52 2.12453 -0.00000 0.00046 -0.00058 -0.00012 2.12441 A53 2.09200 -0.00007 -0.00086 0.00109 0.00023 2.09224 A54 1.92282 0.00090 0.00011 0.00166 0.00177 1.92459 A55 2.13952 -0.00027 -0.00012 -0.00019 -0.00030 2.13922 A56 2.22079 -0.00063 0.00002 -0.00150 -0.00147 2.21932 A57 1.92135 0.00000 0.00018 -0.00013 0.00004 1.92140 A58 2.10971 -0.00004 0.00062 -0.00104 -0.00043 2.10928 A59 2.25209 0.00003 -0.00080 0.00118 0.00038 2.25248 A60 2.06677 -0.00001 0.00028 -0.00037 -0.00009 2.06668 A61 2.08134 0.00012 0.00047 -0.00042 0.00005 2.08139 A62 2.13507 -0.00011 -0.00075 0.00079 0.00004 2.13511 A63 2.11574 0.00057 0.00068 0.00012 0.00080 2.11654 A64 2.08700 -0.00044 -0.00077 0.00028 -0.00049 2.08652 A65 2.08044 -0.00014 0.00009 -0.00040 -0.00031 2.08013 A66 1.99749 0.00133 -0.00016 0.00305 0.00289 2.00038 A67 2.12608 -0.00057 0.00021 -0.00145 -0.00124 2.12484 A68 2.15960 -0.00075 -0.00005 -0.00160 -0.00165 2.15796 A69 2.10578 0.00015 0.00003 0.00020 0.00023 2.10601 A70 2.10046 -0.00012 -0.00048 0.00042 -0.00005 2.10041 A71 2.07688 -0.00003 0.00044 -0.00062 -0.00018 2.07670 A72 2.10610 -0.00006 -0.00053 0.00061 0.00008 2.10618 A73 2.07821 -0.00019 -0.00102 0.00089 -0.00013 2.07808 A74 2.09886 0.00025 0.00155 -0.00150 0.00005 2.09892 A75 2.08597 0.00018 0.00043 -0.00027 0.00016 2.08612 A76 2.10162 0.00012 0.00065 -0.00050 0.00015 2.10176 A77 2.09558 -0.00030 -0.00108 0.00078 -0.00030 2.09528 A78 2.08556 0.00036 0.00089 -0.00055 0.00033 2.08589 A79 2.10319 -0.00006 0.00020 -0.00030 -0.00009 2.10310 A80 2.09444 -0.00030 -0.00109 0.00085 -0.00024 2.09420 A81 2.10249 -0.00049 -0.00090 0.00041 -0.00049 2.10200 A82 2.09025 0.00011 0.00014 0.00003 0.00018 2.09042 A83 2.09044 0.00038 0.00076 -0.00045 0.00032 2.09076 A84 3.13760 0.00038 0.00246 0.00426 0.00672 3.14432 A85 3.14083 0.00005 0.00060 0.00002 0.00061 3.14144 D1 0.00668 -0.00001 -0.00100 0.00143 0.00042 0.00711 D2 3.14144 0.00005 0.00128 0.00002 0.00130 -3.14045 D3 -0.00623 0.00000 0.00124 -0.00237 -0.00113 -0.00736 D4 3.12742 -0.00003 0.00036 -0.00141 -0.00105 3.12636 D5 -2.89177 -0.00023 0.00191 -0.00255 -0.00063 -2.89240 D6 -0.81219 -0.00054 0.00263 -0.00500 -0.00236 -0.81456 D7 1.30615 0.00068 0.00479 -0.00442 0.00037 1.30652 D8 3.03043 -0.00002 -0.00045 0.00076 0.00030 3.03074 D9 0.01320 0.00002 -0.00097 0.00260 0.00164 0.01483 D10 -1.02915 0.00024 -0.00076 0.00489 0.00412 -1.02503 D11 1.05037 0.00007 -0.00227 0.00632 0.00405 1.05443 D12 3.11920 -0.00008 -0.00213 0.00575 0.00362 3.12282 D13 1.96003 0.00020 -0.00025 0.00281 0.00255 1.96258 D14 -2.24363 0.00003 -0.00176 0.00424 0.00248 -2.24115 D15 -0.17481 -0.00013 -0.00162 0.00367 0.00205 -0.17276 D16 -0.01906 -0.00004 0.00120 -0.00313 -0.00193 -0.02099 D17 3.13248 -0.00009 -0.00118 0.00002 -0.00115 3.13133 D18 -3.02084 -0.00003 0.00073 -0.00126 -0.00053 -3.02137 D19 0.13070 -0.00008 -0.00165 0.00189 0.00025 0.13095 D20 -0.00508 0.00003 0.00045 -0.00004 0.00041 -0.00467 D21 -3.13953 -0.00004 -0.00193 0.00144 -0.00050 -3.14003 D22 0.00009 -0.00003 0.00055 -0.00190 -0.00134 -0.00126 D23 -3.13499 0.00000 -0.00002 0.00021 0.00019 -3.13480 D24 -0.00338 -0.00002 0.00044 -0.00134 -0.00090 -0.00428 D25 3.13317 -0.00002 -0.00001 -0.00055 -0.00056 3.13261 D26 0.01570 0.00001 -0.00085 0.00210 0.00125 0.01695 D27 -3.13642 0.00007 0.00166 -0.00123 0.00043 -3.13599 D28 -0.00758 0.00000 0.00024 -0.00043 -0.00019 -0.00776 D29 3.13917 0.00000 0.00070 -0.00124 -0.00054 3.13863 D30 -0.93219 0.00009 -0.00395 0.01167 0.00773 -0.92446 D31 1.22378 -0.00002 -0.00467 0.01103 0.00636 1.23014 D32 -3.01127 0.00005 -0.00415 0.01100 0.00685 -3.00442 D33 -3.00185 0.00074 -0.00436 0.01564 0.01128 -2.99057 D34 -0.84588 0.00063 -0.00509 0.01500 0.00991 -0.83597 D35 1.20225 0.00071 -0.00456 0.01497 0.01040 1.21265 D36 1.16422 -0.00064 -0.00613 0.01178 0.00565 1.16987 D37 -2.96300 -0.00076 -0.00685 0.01114 0.00429 -2.95871 D38 -0.91486 -0.00068 -0.00633 0.01111 0.00478 -0.91009 D39 1.27738 0.00020 -0.00022 0.02722 0.02700 1.30439 D40 -0.80322 0.00014 0.00031 0.02634 0.02665 -0.77658 D41 -2.91519 0.00024 0.00132 0.02538 0.02669 -2.88850 D42 -2.95514 0.00016 0.00102 0.02208 0.02310 -2.93204 D43 1.24744 0.00009 0.00155 0.02119 0.02274 1.27018 D44 -0.86453 0.00019 0.00256 0.02023 0.02279 -0.84174 D45 -0.84476 0.00019 -0.00010 0.02715 0.02705 -0.81771 D46 -2.92536 0.00013 0.00043 0.02626 0.02670 -2.89867 D47 1.24586 0.00023 0.00144 0.02530 0.02674 1.27260 D48 -3.01615 -0.00070 -0.02526 -0.00699 -0.03226 -3.04841 D49 0.11810 -0.00039 -0.02021 -0.00760 -0.02782 0.09029 D50 1.20539 -0.00041 -0.02439 -0.00473 -0.02911 1.17628 D51 -1.94354 -0.00010 -0.01934 -0.00534 -0.02468 -1.96821 D52 -0.90931 -0.00079 -0.02476 -0.00818 -0.03294 -0.94226 D53 2.22494 -0.00049 -0.01972 -0.00879 -0.02851 2.19644 D54 1.11145 -0.00002 0.00310 -0.00755 -0.00445 1.10699 D55 -0.99033 0.00002 0.00348 -0.00781 -0.00434 -0.99466 D56 -3.08151 -0.00004 0.00266 -0.00710 -0.00445 -3.08595 D57 -1.06023 0.00005 0.00357 -0.00649 -0.00292 -1.06315 D58 3.12118 0.00009 0.00395 -0.00675 -0.00280 3.11838 D59 1.03000 0.00003 0.00313 -0.00604 -0.00291 1.02709 D60 -3.12398 -0.00009 0.00233 -0.00602 -0.00369 -3.12766 D61 1.05743 -0.00005 0.00271 -0.00628 -0.00357 1.05386 D62 -1.03374 -0.00010 0.00189 -0.00557 -0.00368 -1.03742 D63 1.86713 0.00001 -0.00026 -0.00055 -0.00081 1.86632 D64 -1.28209 0.00008 0.00229 -0.00212 0.00016 -1.28193 D65 -2.24857 -0.00014 -0.00137 -0.00067 -0.00204 -2.25061 D66 0.88539 -0.00007 0.00118 -0.00225 -0.00107 0.88433 D67 -0.16708 0.00001 0.00001 -0.00123 -0.00123 -0.16831 D68 2.96688 0.00008 0.00256 -0.00281 -0.00025 2.96663 D69 0.00903 -0.00035 -0.00134 -0.00141 -0.00276 0.00627 D70 3.13685 0.00008 0.00233 -0.00092 0.00141 3.13825 D71 -3.12555 -0.00063 -0.00617 -0.00083 -0.00699 -3.13255 D72 0.00226 -0.00020 -0.00249 -0.00034 -0.00283 -0.00056 D73 -3.13965 -0.00005 -0.00223 0.00151 -0.00072 -3.14037 D74 0.01148 -0.00018 -0.00383 0.00223 -0.00161 0.00987 D75 -0.00501 0.00025 0.00255 0.00094 0.00349 -0.00152 D76 -3.13707 0.00012 0.00095 0.00165 0.00260 -3.13446 D77 3.12984 0.00047 0.00444 0.00011 0.00455 3.13439 D78 -0.00876 0.00037 0.00358 -0.00012 0.00346 -0.00530 D79 0.00184 0.00003 0.00081 -0.00038 0.00043 0.00227 D80 -3.13676 -0.00007 -0.00004 -0.00062 -0.00066 -3.13742 D81 0.00355 -0.00012 -0.00098 -0.00080 -0.00178 0.00177 D82 -3.13776 -0.00010 -0.00136 0.00026 -0.00110 -3.13886 D83 3.13547 0.00001 0.00063 -0.00150 -0.00088 3.13459 D84 -0.00585 0.00002 0.00025 -0.00045 -0.00020 -0.00605 D85 0.00490 0.00002 -0.00129 0.00292 0.00164 0.00654 D86 -3.12791 0.00005 -0.00032 0.00188 0.00156 -3.12635 D87 3.13944 -0.00002 -0.00068 0.00065 -0.00003 3.13942 D88 0.00663 0.00002 0.00029 -0.00039 -0.00011 0.00653 D89 -2.95120 -0.00001 0.00065 -0.00175 -0.00109 -2.95229 D90 0.19096 -0.00004 0.00084 -0.00253 -0.00168 0.18928 D91 0.19772 0.00002 0.00002 0.00061 0.00063 0.19835 D92 -2.94330 -0.00000 0.00021 -0.00017 0.00004 -2.94327 D93 -3.14138 -0.00004 -0.00021 -0.00048 -0.00069 3.14112 D94 -0.00347 0.00011 0.00093 0.00055 0.00148 -0.00199 D95 -0.00281 0.00006 0.00065 -0.00025 0.00041 -0.00240 D96 3.13511 0.00021 0.00179 0.00078 0.00257 3.13768 D97 3.13877 0.00009 0.00030 0.00106 0.00136 3.14013 D98 0.00088 -0.00007 -0.00084 0.00002 -0.00082 0.00006 D99 -0.00310 0.00007 0.00067 0.00002 0.00069 -0.00241 D100 -3.14098 -0.00008 -0.00047 -0.00101 -0.00149 3.14071 D101 -3.13331 -0.00001 0.00043 -0.00082 -0.00039 -3.13370 D102 0.02065 0.00001 0.00090 -0.00105 -0.00016 0.02050 D103 0.00772 0.00001 0.00024 -0.00004 0.00020 0.00792 D104 -3.12150 0.00004 0.00071 -0.00027 0.00043 -3.12107 D105 3.13526 0.00001 -0.00048 0.00080 0.00032 3.13558 D106 -0.00296 -0.00001 -0.00072 0.00091 0.00018 -0.00278 D107 -0.00578 -0.00002 -0.00030 0.00004 -0.00026 -0.00604 D108 3.13919 -0.00003 -0.00054 0.00014 -0.00040 3.13879 D109 -0.00455 -0.00000 0.00003 -0.00009 -0.00006 -0.00461 D110 -3.13972 0.00001 0.00009 0.00004 0.00013 -3.13959 D111 3.12484 -0.00002 -0.00044 0.00015 -0.00029 3.12455 D112 -0.01033 -0.00001 -0.00038 0.00028 -0.00010 -0.01043 D113 0.00070 0.00001 0.00009 0.00010 0.00019 0.00089 D114 -3.13864 -0.00001 0.00003 -0.00015 -0.00012 -3.13876 D115 3.13889 0.00002 0.00033 -0.00000 0.00032 3.13921 D116 -0.00046 0.00001 0.00027 -0.00025 0.00002 -0.00044 D117 -0.00063 -0.00001 -0.00024 0.00022 -0.00002 -0.00065 D118 -3.13943 0.00001 -0.00025 0.00052 0.00028 -3.13915 D119 3.13457 -0.00001 -0.00030 0.00009 -0.00021 3.13436 D120 -0.00423 -0.00000 -0.00030 0.00039 0.00009 -0.00414 D121 0.00255 0.00000 0.00018 -0.00023 -0.00004 0.00250 D122 3.14134 -0.00001 0.00019 -0.00053 -0.00034 3.14100 D123 -3.14128 0.00002 0.00024 0.00002 0.00026 -3.14102 D124 -0.00249 0.00000 0.00025 -0.00029 -0.00004 -0.00253 Item Value Threshold Converged? Maximum Force 0.002331 0.000002 NO RMS Force 0.000409 0.000001 NO Maximum Displacement 0.148612 0.000006 NO RMS Displacement 0.022724 0.000004 NO Predicted change in Energy=-1.038338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759236 -1.547869 2.608490 2 9 0 -3.548331 -0.924534 1.740771 3 9 0 -6.948127 -0.969407 -1.472969 4 8 0 -0.785567 0.297419 -1.237858 5 7 0 -2.208678 2.001171 0.774470 6 7 0 1.572385 -1.034449 0.234309 7 7 0 -2.016698 2.739617 -0.338292 8 7 0 -3.846526 3.449472 0.769269 9 7 0 8.708240 0.775532 -1.716997 10 6 0 -1.504935 -0.180788 -0.126387 11 6 0 -0.865135 -1.537606 0.286507 12 6 0 -1.379179 0.838597 1.031327 13 6 0 -2.977518 -0.396243 -0.491741 14 6 0 -0.781155 -2.497106 -0.903558 15 6 0 0.500945 -1.346341 0.894892 16 6 0 -3.932392 -0.761665 0.455699 17 6 0 -3.429061 -0.230323 -1.802203 18 6 0 2.671853 -0.930955 1.063934 19 6 0 -5.270197 -0.960781 0.162408 20 6 0 -4.763319 -0.420726 -2.150370 21 6 0 -3.308906 2.425859 1.413176 22 6 0 2.417275 -1.170936 2.386763 23 6 0 -5.658438 -0.783229 -1.156881 24 6 0 3.978381 -0.573424 0.479902 25 6 0 -3.021805 3.597073 -0.296901 26 6 0 5.160712 -0.673027 1.226249 27 6 0 4.043179 -0.125159 -0.846270 28 6 0 6.380379 -0.324951 0.667996 29 6 0 5.257953 0.223887 -1.416452 30 6 0 6.429508 0.125316 -0.657308 31 6 0 7.692301 0.484935 -1.242692 32 1 0 -1.516137 -1.966247 1.054860 33 1 0 -0.336939 1.158837 1.103186 34 1 0 -1.695297 0.413099 1.983451 35 1 0 -0.122875 -2.084876 -1.669156 36 1 0 -1.771075 -2.659409 -1.335593 37 1 0 -0.381995 -3.459711 -0.577314 38 1 0 -1.021831 1.233839 -1.359128 39 1 0 -2.708309 0.047095 -2.562213 40 1 0 -5.976902 -1.240716 0.933505 41 1 0 -5.109926 -0.293555 -3.168812 42 1 0 -3.662375 1.971639 2.328424 43 1 0 3.095572 -1.140712 3.226734 44 1 0 -3.157019 4.351708 -1.058361 45 1 0 5.134761 -1.035696 2.247796 46 1 0 3.128539 -0.051405 -1.422184 47 1 0 7.292583 -0.405280 1.248217 48 1 0 5.304442 0.572844 -2.441918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438087 0.000000 3 F 8.740502 4.678541 0.000000 4 O 4.537168 4.242437 6.295814 0.000000 5 N 4.976729 3.359786 6.028075 2.996244 0.000000 6 N 2.561551 5.338843 8.690118 3.082383 4.878852 7 N 5.896767 4.482679 6.274021 2.879103 1.349221 8 N 7.040539 4.490508 5.845857 4.830472 2.186355 9 N 9.343163 12.847954 15.755195 9.517906 11.264488 10 C 3.804594 2.866165 5.662467 1.407672 2.463279 11 C 2.833777 3.112922 6.357782 2.386910 3.816564 12 C 3.571482 2.883949 6.368167 2.407166 1.451076 13 C 4.990090 2.364113 4.130020 2.417128 2.818155 14 C 3.950739 4.137961 6.378843 2.814453 5.008802 15 C 1.744633 4.158133 7.825441 2.984240 4.308410 16 C 5.221494 1.351088 3.585746 3.727238 3.272013 17 C 6.223502 3.612315 3.610881 2.754099 3.620517 18 C 2.534628 6.256904 9.948938 4.331386 5.700942 19 C 6.533150 2.336100 2.343071 4.863715 4.303566 20 C 7.376707 4.107431 2.352298 4.143781 4.576730 21 C 5.811115 3.374874 5.753398 4.233848 1.341195 22 C 1.714740 6.005537 10.131579 5.054912 5.836197 23 C 7.479922 3.587325 1.340847 4.991917 4.835684 24 C 3.980367 7.639664 11.106713 5.138508 6.707832 25 C 7.014841 4.987411 6.136112 4.095592 2.087083 26 C 4.695628 8.727853 12.409576 6.509364 7.852601 27 C 4.974309 8.059951 11.041481 4.862993 6.799544 28 C 6.071103 10.004480 13.514737 7.441129 8.899105 29 C 6.291083 9.425368 12.264400 6.046605 7.981820 30 C 6.754034 10.315535 13.447113 7.240440 8.954724 31 C 8.187263 11.714925 14.714287 8.479942 10.217499 32 H 2.786778 2.384419 6.073724 3.303706 4.037157 33 H 3.285392 3.880720 7.407685 2.534520 2.078698 34 H 3.203248 2.298237 6.438197 3.349302 2.060866 35 H 4.400540 4.970689 6.918585 2.510082 5.197852 36 H 4.815993 3.953789 5.447646 3.118271 5.134673 37 H 3.886759 4.671865 7.079399 3.836042 5.914839 38 H 5.162566 4.544354 6.323625 0.973350 2.559227 39 H 6.426815 4.490587 4.493972 2.348088 3.898910 40 H 6.948055 2.578683 2.609215 5.833579 4.973393 41 H 8.330522 5.190445 2.590683 4.772622 5.406707 42 H 5.658270 2.957391 5.822070 4.878258 2.128117 43 H 2.450810 6.811481 11.090196 6.088024 6.634764 44 H 7.974200 5.985566 6.546653 4.700347 3.127882 45 H 4.420140 8.698593 12.642969 6.998376 8.082039 46 H 4.909107 7.439573 10.118523 3.933940 6.125704 47 H 6.770559 10.864514 14.509339 8.481206 9.812717 48 H 7.117791 9.904980 12.387205 6.214003 8.296520 6 7 8 9 10 6 N 0.000000 7 N 5.239557 0.000000 8 N 7.053816 2.253632 0.000000 9 N 7.616040 10.990120 13.074923 0.000000 10 C 3.213835 2.972469 4.411806 10.380440 0.000000 11 C 2.489456 4.473378 5.830326 10.050579 1.555886 12 C 3.585425 2.428201 3.601824 10.455300 1.547663 13 C 4.651459 3.283343 4.139425 11.808101 1.532450 14 C 2.995539 5.410116 6.896132 10.070772 2.548172 15 C 1.296776 4.955232 6.474265 8.870400 2.534775 16 C 5.515976 4.069310 4.223668 12.917785 2.562965 17 C 5.459713 3.599771 4.508618 12.179207 2.552073 18 C 1.381238 6.117340 7.859022 6.861752 4.407400 19 C 6.843356 4.952667 4.673912 14.210688 3.856033 20 C 6.797388 4.562381 4.933886 13.531509 3.843324 21 C 6.098397 2.199064 1.323418 12.527304 3.524084 22 C 2.316360 6.509874 7.949821 7.759241 4.762357 23 C 7.367722 5.132524 4.990875 14.461843 4.321625 24 C 2.462047 6.898308 8.803215 5.386800 5.530687 25 C 6.545209 1.321811 1.355976 12.147910 4.074580 26 C 3.740409 8.099946 9.916358 4.831768 6.819294 27 C 2.845924 6.722134 8.811095 4.830342 5.594899 28 C 4.879373 8.995281 10.901656 3.509728 7.926538 29 C 4.229874 7.772507 9.903196 3.507010 6.896715 30 C 5.072641 8.847301 10.894128 2.595831 7.958076 31 C 6.476375 10.008305 12.082259 1.158251 9.288621 32 H 3.328741 4.933213 5.902735 10.942506 2.140872 33 H 3.034958 2.719983 4.204248 9.482385 2.161170 34 H 3.979024 3.302495 3.914279 11.047997 2.200081 35 H 2.756897 5.351028 7.102148 9.282931 2.813500 36 H 4.035320 5.495855 6.786484 11.034506 2.770663 37 H 3.218731 6.415688 7.845576 10.092994 3.495092 38 H 3.796594 2.073459 4.173488 9.747430 1.937579 39 H 5.226338 3.560032 4.895966 11.470946 2.726406 40 H 7.584402 5.757060 5.153963 15.058015 4.716493 41 H 7.535479 5.174944 5.578075 13.935294 4.718584 42 H 6.389413 3.226363 2.156122 13.070127 3.913257 43 H 3.359464 7.341775 8.677652 7.721043 5.773174 44 H 7.283471 2.101826 2.151670 12.409964 4.913398 45 H 4.092023 8.490242 10.147230 5.636478 7.103040 46 H 2.476280 5.952990 8.106179 5.648345 4.812995 47 H 5.843332 9.953396 11.796959 3.491547 8.907091 48 H 4.865577 7.919548 10.115678 3.486034 7.231685 11 12 13 14 15 11 C 0.000000 12 C 2.542703 0.000000 13 C 2.523993 2.529673 0.000000 14 C 1.530995 3.902349 3.067121 0.000000 15 C 1.507611 2.885730 3.863307 2.490475 0.000000 16 C 3.168403 3.067748 1.393901 3.845729 4.493242 17 C 3.556040 3.656979 1.395970 3.599622 4.895383 18 C 3.671880 4.420774 5.883998 4.271665 2.216746 19 C 4.444401 4.374105 2.450101 4.862929 5.830204 20 C 4.730922 4.812638 2.437362 4.660850 6.151655 21 C 4.790663 2.527657 3.420933 5.999363 5.386378 22 C 3.914044 4.504275 6.163580 4.776494 2.434905 23 C 5.062431 5.072536 2.789176 5.175852 6.516508 24 C 4.942337 5.567883 7.025668 5.316737 3.586387 25 C 5.599689 3.474421 3.998311 6.521316 6.186072 26 C 6.159662 6.715145 8.322192 6.570321 4.719806 27 C 5.231609 5.818605 7.034867 5.376207 4.131628 28 C 7.356190 7.854718 9.429756 7.646934 5.971805 29 C 6.595083 7.100775 8.310392 6.643619 5.516978 30 C 7.541082 8.020964 9.422928 7.676679 6.302615 31 C 8.925179 9.358846 10.732447 8.989273 7.722592 32 H 1.094488 2.808285 2.644337 2.158104 2.116245 33 H 2.866489 1.092695 3.454666 4.194075 2.649784 34 H 2.715518 1.089733 2.902705 4.199973 3.017295 35 H 2.162191 4.173440 3.519485 1.090599 2.740243 36 H 2.170340 4.241690 2.699910 1.092217 3.444022 37 H 2.161966 4.696547 4.016080 1.091958 2.722739 38 H 3.227008 2.449120 2.689654 3.766354 3.749238 39 H 3.744833 3.912363 2.134450 3.596945 4.918593 40 H 5.161096 5.046996 3.426480 5.652354 6.478824 41 H 5.612945 5.730742 3.424095 5.359596 7.007420 42 H 4.930394 2.859935 3.745560 6.222284 5.513370 43 H 4.948703 5.362917 7.159868 5.824786 3.494547 44 H 6.461070 4.457517 4.785010 7.250858 7.047246 45 H 6.332244 6.886522 8.586211 6.860380 4.837261 46 H 4.591062 5.208776 6.186160 4.640704 3.734963 47 H 8.291888 8.763204 10.416454 8.613427 6.865623 48 H 7.068379 7.536900 8.563479 6.987534 6.155579 16 17 18 19 20 16 C 0.000000 17 C 2.373560 0.000000 18 C 6.634355 6.776931 0.000000 19 C 1.383976 2.789811 7.993110 0.000000 20 C 2.756496 1.392019 8.116272 2.428482 0.000000 21 C 3.386119 4.172337 6.867288 4.108578 4.787193 22 C 6.649420 7.253402 1.368312 8.005569 8.526976 23 C 2.362226 2.385847 8.622505 1.386643 1.385520 24 C 7.913049 7.758603 1.475105 9.262129 9.130113 25 C 4.515991 4.132887 7.400855 5.102967 4.755095 26 C 9.126124 9.118756 2.507446 10.488966 10.485780 27 C 8.106170 7.533873 2.485703 9.405034 8.907437 28 C 10.324196 10.116123 3.778514 11.678862 11.494971 29 C 9.430732 8.707429 3.764822 10.711590 10.068766 30 C 10.459183 9.931196 4.265953 11.778567 11.305166 31 C 11.814061 11.158375 5.703522 13.118336 12.521444 32 H 2.765556 3.851691 4.314067 3.987530 4.817294 33 H 4.127329 4.464557 3.663551 5.451135 5.716072 34 H 2.952743 4.213206 4.660900 4.240714 5.215026 35 H 4.558324 3.793144 4.075760 5.577916 4.953250 36 H 3.388430 2.977769 5.337124 4.168117 3.824799 37 H 4.577323 4.605856 4.291188 5.539526 5.559310 38 H 3.968249 2.852165 4.919438 5.017973 4.166820 39 H 3.355632 1.083541 6.561377 3.873325 2.147449 40 H 2.153557 3.872529 8.655284 1.082768 3.414008 41 H 3.839635 2.167239 8.881358 3.401163 1.083298 42 H 3.324298 4.686699 7.081415 3.984445 5.195679 43 H 7.564033 8.287935 2.213874 8.911148 9.549544 44 H 5.388893 4.649981 8.147786 5.846225 5.152554 45 H 9.246619 9.507375 2.734669 10.612144 10.848688 46 H 7.340822 6.571039 2.676369 8.595154 7.933983 47 H 11.258560 11.148513 4.654185 12.621846 12.525790 48 H 9.772216 8.793657 4.634969 10.998069 10.120869 21 22 23 24 25 21 C 0.000000 22 C 6.831833 0.000000 23 C 4.735370 8.827506 0.000000 24 C 7.935442 2.535782 9.777083 0.000000 25 C 2.092495 7.714892 5.184442 8.185296 0.000000 26 C 9.020668 3.020124 11.079055 1.401735 9.354535 27 C 8.103452 3.766924 9.728870 1.401383 8.004425 28 C 10.099726 4.401823 12.184962 2.422130 10.233003 29 C 9.286901 4.947668 10.965822 2.422636 9.010336 30 C 10.218420 5.200448 12.132332 2.790970 10.075233 31 C 11.482480 6.613679 13.411108 4.228553 11.196963 32 H 4.757416 4.228264 4.842519 5.697390 5.919867 33 H 3.245615 3.828983 6.099006 4.691610 3.887639 34 H 2.641997 4.425503 5.196092 5.951849 4.134891 35 H 6.324420 4.872179 5.709569 4.870650 6.524678 36 H 5.981689 5.797737 4.320137 6.379937 6.464269 37 H 6.867953 4.675485 5.944771 5.334907 7.539591 38 H 3.786461 5.625130 5.060395 5.625864 3.273086 39 H 4.671504 7.228248 3.371596 7.372335 4.222826 40 H 4.559831 8.519333 2.163429 9.987927 5.800923 41 H 5.624367 9.396434 2.142082 9.797386 5.267363 42 H 1.081173 6.844072 4.870412 8.262901 3.153521 43 H 7.551606 1.080070 9.796763 2.940451 8.502054 44 H 3.136951 8.569786 5.712651 8.805516 1.080545 45 H 9.163758 2.724396 11.320279 2.162489 9.719445 46 H 7.457667 4.033277 8.821390 2.147712 7.239088 47 H 10.974248 5.064696 13.177871 3.406247 11.171071 48 H 9.616921 5.890048 11.120926 3.407257 9.114464 26 27 28 29 30 26 C 0.000000 27 C 2.417514 0.000000 28 C 1.385782 2.792028 0.000000 29 C 2.792450 1.386584 2.430223 0.000000 30 C 2.407277 2.406868 1.400566 1.399485 0.000000 31 C 3.720953 3.720948 2.455155 2.454463 1.437583 32 H 6.803095 6.157101 8.074557 7.536070 8.392820 33 H 5.796123 4.963312 6.892995 6.206893 7.067696 34 H 6.982684 6.420837 8.215332 7.742274 8.548034 35 H 6.188132 4.676926 7.131053 5.860678 6.988741 36 H 7.652347 6.361399 8.712649 7.597839 8.687020 37 H 6.460654 5.547408 7.556932 6.788377 7.697753 38 H 6.967363 5.269177 7.831460 6.360736 7.565965 39 H 8.763133 6.968265 9.652819 8.050177 9.334585 40 H 11.155914 10.237875 12.394011 11.571055 12.582359 41 H 11.177950 9.444675 12.114008 10.527650 11.817007 42 H 9.276632 8.593650 10.434954 9.831123 10.685019 43 H 2.912983 4.303332 4.242942 5.300678 5.272925 44 H 9.982587 8.481166 10.761664 9.379706 10.484500 45 H 1.084325 3.404978 2.133657 3.876653 3.385846 46 H 3.395635 1.083366 3.875324 2.147142 3.393031 47 H 2.148732 3.876077 1.084078 3.411163 2.158114 48 H 3.876635 2.150369 3.411047 1.084211 2.156592 31 32 33 34 35 31 C 0.000000 32 H 9.802161 0.000000 33 H 8.392019 3.340508 0.000000 34 H 9.926739 2.560404 1.782169 0.000000 35 H 8.237886 3.061946 4.272397 4.696161 0.000000 36 H 9.972512 2.501945 4.752198 4.523506 1.777053 37 H 9.010950 2.486102 4.914987 4.825032 1.774664 38 H 8.747028 4.038840 2.556890 3.507136 3.452262 39 H 10.493117 4.307904 4.504943 4.671532 3.468043 40 H 13.948506 4.521012 6.131544 4.708464 6.461895 41 H 12.969695 5.792463 6.568167 6.221324 5.507130 42 H 11.995492 4.662108 3.635984 2.533269 6.705522 43 H 6.614258 5.163953 4.645376 5.187727 5.934609 44 H 11.519273 6.861105 4.776982 5.186703 7.142039 45 H 4.586593 6.820811 6.005465 6.987029 6.639731 46 H 4.598673 5.601373 4.455527 5.923133 3.842875 47 H 2.675236 8.948048 7.789551 9.054960 8.143778 48 H 2.673525 8.074326 6.688523 8.282859 6.092323 36 37 38 39 40 36 H 0.000000 37 H 1.773418 0.000000 38 H 3.964758 4.801045 0.000000 39 H 3.115794 4.652875 2.387464 0.000000 40 H 4.985026 6.205602 5.994357 4.956027 0.000000 41 H 4.483959 6.252498 4.724449 2.500354 4.298578 42 H 6.200697 6.978809 4.595091 5.341577 4.197864 43 H 6.841456 5.651727 6.604667 8.282984 9.358349 44 H 7.152165 8.303640 3.790857 4.581769 6.572251 45 H 7.947810 6.655200 7.487611 9.264036 11.190998 46 H 5.551162 4.965300 4.345274 5.947955 9.480126 47 H 9.690566 8.459389 8.866478 10.711763 13.299482 48 H 7.857121 7.216219 6.452215 8.030882 11.914328 41 42 43 44 45 41 H 0.000000 42 H 6.119323 0.000000 43 H 10.437954 7.494234 0.000000 44 H 5.463179 4.170183 9.360749 0.000000 45 H 11.612236 9.297321 2.264429 10.426333 0.000000 46 H 8.425062 8.017250 4.774946 7.682970 4.296802 47 H 13.166050 11.261781 4.697902 11.710825 2.460240 48 H 10.475595 10.252639 6.320521 9.369652 4.960808 46 47 48 46 H 0.000000 47 H 4.959388 0.000000 48 H 2.482760 4.304245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910227 0.0616280 0.0597025 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4847652181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-66136.chk" B after Tr= -0.001904 -0.002665 -0.000287 Rot= 1.000000 -0.000094 0.000129 -0.000010 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3009. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2462 941. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3009. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1624 870. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88272224 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 -0.000274570 0.000058220 -0.000037018 2 9 0.000412574 0.000128234 0.000160260 3 9 0.000265231 0.000020095 0.000102467 4 8 -0.000032306 0.000513030 0.000066101 5 7 0.000256874 0.000246753 -0.000157913 6 7 0.000059494 -0.000033779 0.000381730 7 7 0.000488833 -0.000456137 0.000000649 8 7 0.000077915 -0.000344418 0.000032559 9 7 -0.000332138 -0.000135079 0.000257700 10 6 0.000060712 -0.000235084 -0.000012648 11 6 0.000053258 0.000197174 -0.000435975 12 6 -0.000484198 0.000263016 -0.000124515 13 6 -0.000006080 -0.000122099 -0.000267001 14 6 0.000047364 0.000090992 0.000002490 15 6 0.000410185 -0.000109878 -0.000087451 16 6 0.000043969 -0.000024495 -0.000205910 17 6 0.000159194 -0.000144845 0.000283130 18 6 -0.000235487 0.000184678 -0.000312220 19 6 0.000034272 0.000025720 -0.000166315 20 6 -0.000077559 -0.000080599 0.000143780 21 6 -0.000016679 0.000741821 -0.000182065 22 6 0.000142741 -0.000127904 0.000087382 23 6 -0.000337776 0.000008849 -0.000183849 24 6 0.000119485 0.000033445 -0.000147747 25 6 -0.000229606 -0.000263241 0.000426495 26 6 -0.000147794 0.000142506 -0.000377089 27 6 -0.000155993 -0.000143077 0.000373167 28 6 -0.000345060 0.000053770 -0.000295120 29 6 0.000207657 -0.000117010 0.000479108 30 6 0.000115035 -0.000040294 0.000130464 31 6 0.000545283 0.000240462 -0.000445812 32 1 -0.000211844 -0.000081460 0.000193014 33 1 0.000063462 -0.000194077 -0.000023202 34 1 -0.000144823 -0.000117479 0.000169069 35 1 -0.000014123 0.000073779 0.000146552 36 1 -0.000166548 0.000060791 -0.000014814 37 1 0.000030158 -0.000044044 0.000003830 38 1 -0.000216858 -0.000206365 0.000025354 39 1 0.000117494 -0.000008536 0.000039958 40 1 0.000026197 0.000021837 -0.000066304 41 1 -0.000017483 0.000006727 0.000090150 42 1 -0.000141685 -0.000000133 -0.000052945 43 1 -0.000049446 0.000015563 -0.000101933 44 1 -0.000010059 0.000005042 0.000062561 45 1 -0.000053786 -0.000074276 0.000074938 46 1 -0.000209638 -0.000073522 0.000053460 47 1 0.000075104 0.000047176 -0.000127511 48 1 0.000099050 -0.000001849 0.000038991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741821 RMS 0.000206028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684028 RMS 0.000181424 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= -6.85D-05 DEPred=-1.04D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.3016D-01 Trust test= 6.60D-01 RLast= 1.10D-01 DXMaxT set to 3.30D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00242 0.00341 0.00480 0.00681 0.00852 Eigenvalues --- 0.01006 0.01098 0.01251 0.01426 0.01498 Eigenvalues --- 0.01577 0.01665 0.01707 0.01729 0.01788 Eigenvalues --- 0.01998 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02172 0.02183 0.02185 0.02192 0.02205 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02326 0.02389 0.02495 Eigenvalues --- 0.02564 0.02569 0.02672 0.03931 0.04578 Eigenvalues --- 0.04813 0.05185 0.05441 0.05643 0.05705 Eigenvalues --- 0.05784 0.06494 0.07277 0.09160 0.12623 Eigenvalues --- 0.13727 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16161 0.16807 Eigenvalues --- 0.17102 0.18109 0.19647 0.21606 0.22039 Eigenvalues --- 0.22275 0.22500 0.23264 0.23631 0.23824 Eigenvalues --- 0.24015 0.24262 0.24654 0.24840 0.24910 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25443 Eigenvalues --- 0.26110 0.27173 0.28114 0.29180 0.29581 Eigenvalues --- 0.29720 0.31737 0.32225 0.32929 0.34350 Eigenvalues --- 0.34454 0.34561 0.34586 0.34811 0.35189 Eigenvalues --- 0.35370 0.35436 0.35467 0.35482 0.35535 Eigenvalues --- 0.35620 0.35692 0.35721 0.35848 0.35996 Eigenvalues --- 0.36068 0.38310 0.39840 0.41891 0.42482 Eigenvalues --- 0.43010 0.43364 0.44924 0.45701 0.46169 Eigenvalues --- 0.46581 0.46734 0.47359 0.47510 0.47676 Eigenvalues --- 0.47870 0.48148 0.48222 0.49512 0.51909 Eigenvalues --- 0.52745 0.53378 0.55000 0.56796 0.59581 Eigenvalues --- 0.61492 0.65180 1.29563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.42745554D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35374 0.41365 0.23951 -0.00689 Iteration 1 RMS(Cart)= 0.02156247 RMS(Int)= 0.00012348 Iteration 2 RMS(Cart)= 0.00027259 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29688 -0.00010 0.00095 -0.00163 -0.00068 3.29620 R2 3.24039 0.00020 0.00059 -0.00058 0.00001 3.24040 R3 2.55319 0.00025 0.00053 -0.00059 -0.00005 2.55314 R4 2.53383 -0.00028 -0.00079 0.00098 0.00019 2.53402 R5 2.66012 -0.00009 -0.00001 -0.00018 -0.00019 2.65992 R6 1.83936 -0.00015 -0.00005 -0.00005 -0.00009 1.83927 R7 2.54966 -0.00043 0.00060 -0.00133 -0.00072 2.54894 R8 2.74214 -0.00031 -0.00069 0.00074 0.00005 2.74219 R9 2.53449 0.00017 0.00018 -0.00009 0.00009 2.53458 R10 2.45055 -0.00038 -0.00058 0.00059 0.00001 2.45056 R11 2.61016 -0.00049 0.00025 -0.00092 -0.00067 2.60949 R12 2.49786 0.00013 -0.00019 0.00043 0.00024 2.49810 R13 2.50090 -0.00058 -0.00017 -0.00025 -0.00042 2.50047 R14 2.56242 -0.00023 0.00017 -0.00053 -0.00036 2.56206 R15 2.18878 -0.00043 -0.00006 -0.00008 -0.00014 2.18864 R16 2.94020 -0.00034 0.00160 -0.00320 -0.00161 2.93859 R17 2.92466 0.00000 0.00034 -0.00038 -0.00004 2.92462 R18 2.89591 -0.00056 -0.00039 -0.00016 -0.00055 2.89536 R19 2.89316 -0.00023 0.00026 -0.00083 -0.00056 2.89260 R20 2.84897 -0.00005 0.00027 -0.00052 -0.00026 2.84872 R21 2.06828 0.00029 0.00009 0.00035 0.00044 2.06873 R22 2.06489 0.00000 0.00004 -0.00005 -0.00001 2.06488 R23 2.05930 0.00023 0.00014 -0.00002 0.00012 2.05941 R24 2.63409 -0.00052 -0.00065 0.00059 -0.00006 2.63404 R25 2.63800 -0.00046 0.00021 -0.00084 -0.00063 2.63737 R26 2.06093 -0.00009 -0.00020 0.00020 -0.00000 2.06093 R27 2.06399 0.00015 0.00005 0.00012 0.00017 2.06416 R28 2.06350 0.00005 -0.00004 0.00014 0.00010 2.06360 R29 2.61533 0.00000 -0.00023 0.00037 0.00014 2.61548 R30 2.63053 0.00011 -0.00019 0.00040 0.00021 2.63074 R31 2.04760 0.00005 0.00001 0.00008 0.00009 2.04768 R32 2.58573 0.00007 -0.00025 0.00048 0.00023 2.58597 R33 2.78754 -0.00010 0.00024 -0.00054 -0.00029 2.78725 R34 2.62038 -0.00005 0.00035 -0.00061 -0.00026 2.62012 R35 2.04613 -0.00007 0.00005 -0.00017 -0.00013 2.04601 R36 2.61825 -0.00008 0.00033 -0.00062 -0.00029 2.61796 R37 2.04714 -0.00008 0.00010 -0.00027 -0.00017 2.04697 R38 2.04312 -0.00000 0.00012 -0.00020 -0.00008 2.04304 R39 2.04104 -0.00011 0.00008 -0.00028 -0.00020 2.04084 R40 2.64890 -0.00030 -0.00013 -0.00013 -0.00027 2.64863 R41 2.64823 -0.00055 0.00051 -0.00143 -0.00092 2.64731 R42 2.04193 -0.00004 0.00015 -0.00029 -0.00015 2.04179 R43 2.61875 0.00008 -0.00022 0.00043 0.00021 2.61896 R44 2.04908 0.00010 0.00012 -0.00006 0.00007 2.04914 R45 2.62026 0.00023 -0.00029 0.00071 0.00042 2.62068 R46 2.04726 0.00014 -0.00011 0.00038 0.00027 2.04754 R47 2.64669 -0.00037 0.00025 -0.00082 -0.00057 2.64612 R48 2.04861 -0.00001 0.00009 -0.00015 -0.00006 2.04855 R49 2.64464 -0.00025 0.00004 -0.00034 -0.00029 2.64435 R50 2.04886 -0.00003 0.00015 -0.00029 -0.00014 2.04872 R51 2.71664 0.00029 -0.00011 0.00054 0.00043 2.71707 A1 1.56155 -0.00017 -0.00001 -0.00023 -0.00024 1.56131 A2 1.87670 -0.00030 0.00114 -0.00269 -0.00155 1.87515 A3 2.09803 -0.00067 -0.00039 -0.00055 -0.00094 2.09709 A4 1.91365 0.00015 -0.00016 0.00046 0.00030 1.91396 A5 2.26313 0.00052 0.00071 -0.00028 0.00043 2.26356 A6 1.94952 0.00015 0.00074 -0.00103 -0.00028 1.94924 A7 1.79365 -0.00035 0.00139 -0.00283 -0.00144 1.79221 A8 1.79228 -0.00012 0.00227 -0.00404 -0.00177 1.79051 A9 1.87092 0.00022 0.00242 -0.00304 -0.00062 1.87031 A10 1.90219 -0.00023 0.00124 -0.00258 -0.00134 1.90085 A11 1.92899 0.00006 -0.00027 0.00005 -0.00022 1.92877 A12 1.92033 0.00017 -0.00038 0.00120 0.00082 1.92115 A13 1.91326 -0.00039 -0.00192 0.00150 -0.00042 1.91284 A14 1.92733 0.00017 -0.00099 0.00269 0.00170 1.92903 A15 1.94207 -0.00020 -0.00021 -0.00049 -0.00071 1.94137 A16 1.94880 0.00006 0.00078 -0.00121 -0.00043 1.94837 A17 1.85796 0.00003 -0.00072 0.00109 0.00037 1.85833 A18 1.92142 0.00006 0.00030 -0.00049 -0.00019 1.92124 A19 1.91014 0.00004 -0.00013 0.00042 0.00029 1.91043 A20 1.88110 0.00001 -0.00007 0.00082 0.00075 1.88185 A21 1.92714 -0.00014 0.00025 -0.00045 -0.00020 1.92693 A22 1.89873 -0.00006 -0.00032 -0.00054 -0.00086 1.89786 A23 1.87723 0.00026 0.00079 0.00045 0.00124 1.87847 A24 1.89624 -0.00012 -0.00053 -0.00062 -0.00116 1.89509 A25 1.95285 0.00004 -0.00015 0.00107 0.00092 1.95377 A26 1.91099 0.00001 -0.00003 0.00007 0.00004 1.91103 A27 2.13304 -0.00068 -0.00089 0.00080 -0.00009 2.13295 A28 2.11522 0.00043 0.00066 -0.00075 -0.00009 2.11513 A29 2.03493 0.00025 0.00023 -0.00005 0.00018 2.03511 A30 1.91973 -0.00020 -0.00091 0.00069 -0.00022 1.91951 A31 1.92931 -0.00010 0.00008 -0.00042 -0.00035 1.92897 A32 1.91802 0.00007 0.00010 0.00014 0.00024 1.91826 A33 1.90239 0.00012 0.00036 -0.00031 0.00005 1.90244 A34 1.89896 0.00006 0.00026 -0.00023 0.00003 1.89898 A35 1.89493 0.00005 0.00014 0.00013 0.00027 1.89520 A36 1.98865 0.00011 -0.00052 0.00100 0.00049 1.98914 A37 2.11281 0.00013 0.00061 -0.00067 -0.00006 2.11275 A38 2.18171 -0.00024 -0.00009 -0.00033 -0.00042 2.18129 A39 2.07529 -0.00047 -0.00082 0.00070 -0.00011 2.07518 A40 2.04766 0.00049 0.00067 -0.00037 0.00031 2.04797 A41 2.16019 -0.00003 0.00014 -0.00033 -0.00019 2.16000 A42 2.12772 -0.00014 -0.00029 0.00025 -0.00004 2.12768 A43 2.06430 -0.00005 -0.00079 0.00089 0.00010 2.06441 A44 2.09113 0.00018 0.00108 -0.00114 -0.00006 2.09107 A45 2.00362 -0.00003 -0.00025 0.00033 0.00008 2.00370 A46 2.07760 -0.00031 0.00011 -0.00081 -0.00070 2.07690 A47 2.20194 0.00034 0.00014 0.00047 0.00062 2.20255 A48 2.04188 -0.00001 0.00004 -0.00001 0.00003 2.04191 A49 2.11436 0.00003 0.00018 -0.00022 -0.00004 2.11432 A50 2.12695 -0.00002 -0.00023 0.00023 0.00000 2.12695 A51 2.06654 0.00004 0.00024 -0.00024 -0.00000 2.06654 A52 2.12441 0.00002 0.00029 -0.00038 -0.00009 2.12432 A53 2.09224 -0.00006 -0.00053 0.00062 0.00009 2.09233 A54 1.92459 0.00005 -0.00125 0.00218 0.00093 1.92552 A55 2.13922 0.00009 0.00017 -0.00003 0.00014 2.13936 A56 2.21932 -0.00013 0.00110 -0.00215 -0.00106 2.21826 A57 1.92140 -0.00006 0.00004 -0.00008 -0.00003 1.92136 A58 2.10928 0.00006 0.00058 -0.00081 -0.00023 2.10905 A59 2.25248 0.00000 -0.00063 0.00089 0.00026 2.25273 A60 2.06668 0.00001 0.00019 -0.00030 -0.00012 2.06657 A61 2.08139 0.00011 0.00017 -0.00007 0.00010 2.08149 A62 2.13511 -0.00011 -0.00036 0.00038 0.00002 2.13513 A63 2.11654 0.00036 -0.00028 0.00119 0.00091 2.11744 A64 2.08652 -0.00028 0.00002 -0.00061 -0.00059 2.08593 A65 2.08013 -0.00008 0.00026 -0.00058 -0.00032 2.07981 A66 2.00038 0.00027 -0.00221 0.00420 0.00199 2.00237 A67 2.12484 -0.00010 0.00101 -0.00183 -0.00082 2.12402 A68 2.15796 -0.00017 0.00120 -0.00237 -0.00117 2.15679 A69 2.10601 0.00007 -0.00015 0.00037 0.00023 2.10624 A70 2.10041 -0.00009 -0.00017 0.00002 -0.00016 2.10025 A71 2.07670 0.00002 0.00032 -0.00039 -0.00007 2.07662 A72 2.10618 -0.00006 -0.00029 0.00030 0.00001 2.10619 A73 2.07808 -0.00015 -0.00035 0.00004 -0.00031 2.07777 A74 2.09892 0.00021 0.00064 -0.00034 0.00030 2.09922 A75 2.08612 0.00016 0.00008 0.00021 0.00029 2.08641 A76 2.10176 0.00008 0.00018 0.00006 0.00024 2.10200 A77 2.09528 -0.00024 -0.00026 -0.00027 -0.00053 2.09475 A78 2.08589 0.00025 0.00016 0.00035 0.00050 2.08639 A79 2.10310 -0.00002 0.00015 -0.00020 -0.00005 2.10305 A80 2.09420 -0.00023 -0.00031 -0.00014 -0.00045 2.09374 A81 2.10200 -0.00035 -0.00005 -0.00066 -0.00071 2.10130 A82 2.09042 0.00018 -0.00007 0.00046 0.00038 2.09081 A83 2.09076 0.00017 0.00012 0.00020 0.00032 2.09108 A84 3.14432 -0.00021 -0.00285 0.00007 -0.00278 3.14154 A85 3.14144 0.00001 -0.00002 0.00061 0.00058 3.14203 D1 0.00711 -0.00004 -0.00092 0.00006 -0.00087 0.00624 D2 -3.14045 0.00002 -0.00046 0.00176 0.00130 -3.13914 D3 -0.00736 0.00005 0.00157 -0.00096 0.00061 -0.00675 D4 3.12636 -0.00000 0.00101 -0.00145 -0.00044 3.12592 D5 -2.89240 -0.00029 0.00066 -0.00514 -0.00447 -2.89688 D6 -0.81456 -0.00008 0.00226 -0.00683 -0.00457 -0.81913 D7 1.30652 0.00001 0.00167 -0.00514 -0.00347 1.30305 D8 3.03074 -0.00003 -0.00047 -0.00103 -0.00149 3.02925 D9 0.01483 -0.00006 -0.00177 0.00180 0.00003 0.01486 D10 -1.02503 0.00016 -0.00332 0.00790 0.00458 -1.02044 D11 1.05443 -0.00010 -0.00402 0.00653 0.00252 1.05694 D12 3.12282 0.00002 -0.00379 0.00658 0.00279 3.12561 D13 1.96258 0.00013 -0.00181 0.00449 0.00268 1.96526 D14 -2.24115 -0.00013 -0.00251 0.00312 0.00062 -2.24053 D15 -0.17276 -0.00001 -0.00228 0.00317 0.00089 -0.17187 D16 -0.02099 0.00008 0.00212 -0.00185 0.00027 -0.02072 D17 3.13133 -0.00008 0.00030 -0.00189 -0.00159 3.12974 D18 -3.02137 0.00017 0.00076 0.00134 0.00211 -3.01926 D19 0.13095 0.00001 -0.00106 0.00130 0.00024 0.13119 D20 -0.00467 0.00001 -0.00000 0.00086 0.00086 -0.00381 D21 -3.14003 -0.00006 -0.00049 -0.00092 -0.00141 -3.14143 D22 -0.00126 0.00003 0.00128 -0.00167 -0.00038 -0.00164 D23 -3.13480 0.00001 -0.00020 0.00030 0.00010 -3.13470 D24 -0.00428 0.00002 0.00093 -0.00128 -0.00035 -0.00463 D25 3.13261 0.00000 0.00044 -0.00072 -0.00027 3.13233 D26 0.01695 -0.00007 -0.00141 0.00094 -0.00047 0.01648 D27 -3.13599 0.00010 0.00051 0.00100 0.00151 -3.13448 D28 -0.00776 0.00003 0.00027 0.00026 0.00052 -0.00724 D29 3.13863 0.00005 0.00077 -0.00032 0.00045 3.13908 D30 -0.92446 -0.00006 -0.00878 0.00667 -0.00211 -0.92658 D31 1.23014 -0.00008 -0.00798 0.00480 -0.00318 1.22696 D32 -3.00442 -0.00001 -0.00807 0.00578 -0.00229 -3.00672 D33 -2.99057 -0.00000 -0.01147 0.01086 -0.00060 -2.99117 D34 -0.83597 -0.00003 -0.01066 0.00899 -0.00167 -0.83764 D35 1.21265 0.00004 -0.01075 0.00997 -0.00078 1.21187 D36 1.16987 -0.00007 -0.00876 0.00577 -0.00298 1.16689 D37 -2.95871 -0.00010 -0.00795 0.00390 -0.00405 -2.96276 D38 -0.91009 -0.00003 -0.00804 0.00488 -0.00316 -0.91325 D39 1.30439 -0.00044 -0.01803 -0.00781 -0.02584 1.27855 D40 -0.77658 -0.00022 -0.01746 -0.00649 -0.02395 -0.80053 D41 -2.88850 -0.00018 -0.01697 -0.00684 -0.02381 -2.91231 D42 -2.93204 -0.00021 -0.01459 -0.01231 -0.02690 -2.95894 D43 1.27018 0.00002 -0.01402 -0.01099 -0.02502 1.24517 D44 -0.84174 0.00006 -0.01353 -0.01134 -0.02487 -0.86661 D45 -0.81771 -0.00047 -0.01788 -0.00789 -0.02577 -0.84348 D46 -2.89867 -0.00025 -0.01731 -0.00658 -0.02389 -2.92255 D47 1.27260 -0.00021 -0.01681 -0.00693 -0.02374 1.24886 D48 -3.04841 0.00014 0.00496 -0.00668 -0.00173 -3.05014 D49 0.09029 0.00019 0.00491 -0.00396 0.00095 0.09123 D50 1.17628 0.00007 0.00332 -0.00390 -0.00058 1.17569 D51 -1.96821 0.00012 0.00327 -0.00118 0.00209 -1.96612 D52 -0.94226 0.00000 0.00568 -0.00811 -0.00243 -0.94469 D53 2.19644 0.00005 0.00563 -0.00539 0.00024 2.19668 D54 1.10699 0.00001 0.00488 -0.00691 -0.00203 1.10496 D55 -0.99466 0.00005 0.00497 -0.00669 -0.00172 -0.99639 D56 -3.08595 0.00000 0.00469 -0.00668 -0.00199 -3.08794 D57 -1.06315 0.00003 0.00380 -0.00465 -0.00085 -1.06400 D58 3.11838 0.00007 0.00390 -0.00444 -0.00054 3.11784 D59 1.02709 0.00002 0.00362 -0.00442 -0.00080 1.02629 D60 -3.12766 -0.00005 0.00378 -0.00561 -0.00182 -3.12949 D61 1.05386 -0.00001 0.00388 -0.00539 -0.00152 1.05235 D62 -1.03742 -0.00005 0.00360 -0.00538 -0.00178 -1.03920 D63 1.86632 0.00005 0.00046 -0.00155 -0.00109 1.86522 D64 -1.28193 0.00012 0.00098 0.00035 0.00133 -1.28060 D65 -2.25061 -0.00012 0.00096 -0.00340 -0.00244 -2.25305 D66 0.88433 -0.00005 0.00148 -0.00150 -0.00002 0.88431 D67 -0.16831 -0.00003 0.00094 -0.00269 -0.00175 -0.17006 D68 2.96663 0.00004 0.00146 -0.00078 0.00067 2.96730 D69 0.00627 0.00007 0.00088 -0.00044 0.00044 0.00672 D70 3.13825 0.00002 0.00035 0.00061 0.00096 3.13922 D71 -3.13255 0.00003 0.00093 -0.00304 -0.00212 -3.13466 D72 -0.00056 -0.00002 0.00040 -0.00199 -0.00160 -0.00216 D73 -3.14037 -0.00002 -0.00073 0.00002 -0.00072 -3.14109 D74 0.00987 -0.00001 -0.00121 0.00050 -0.00071 0.00916 D75 -0.00152 0.00001 -0.00078 0.00260 0.00182 0.00029 D76 -3.13446 0.00002 -0.00126 0.00308 0.00182 -3.13264 D77 3.13439 -0.00004 -0.00033 0.00122 0.00089 3.13528 D78 -0.00530 -0.00003 -0.00015 0.00078 0.00062 -0.00467 D79 0.00227 0.00001 0.00020 0.00018 0.00038 0.00265 D80 -3.13742 0.00002 0.00038 -0.00027 0.00011 -3.13731 D81 0.00177 -0.00000 0.00056 -0.00141 -0.00085 0.00092 D82 -3.13886 -0.00001 -0.00008 -0.00049 -0.00057 -3.13943 D83 3.13459 -0.00001 0.00104 -0.00189 -0.00085 3.13373 D84 -0.00605 -0.00002 0.00039 -0.00097 -0.00057 -0.00662 D85 0.00654 -0.00006 -0.00195 0.00168 -0.00027 0.00627 D86 -3.12635 0.00000 -0.00134 0.00223 0.00089 -3.12546 D87 3.13942 -0.00004 -0.00034 -0.00046 -0.00080 3.13862 D88 0.00653 0.00002 0.00027 0.00009 0.00036 0.00689 D89 -2.95229 0.00000 0.00117 -0.00186 -0.00069 -2.95298 D90 0.18928 -0.00000 0.00166 -0.00281 -0.00115 0.18813 D91 0.19835 -0.00001 -0.00050 0.00036 -0.00015 0.19820 D92 -2.94327 -0.00002 -0.00001 -0.00059 -0.00060 -2.94387 D93 3.14112 -0.00000 0.00037 -0.00079 -0.00042 3.14070 D94 -0.00199 0.00000 -0.00045 0.00114 0.00069 -0.00129 D95 -0.00240 -0.00001 0.00019 -0.00034 -0.00015 -0.00254 D96 3.13768 -0.00001 -0.00063 0.00159 0.00097 3.13865 D97 3.14013 -0.00000 -0.00074 0.00140 0.00066 3.14078 D98 0.00006 -0.00001 0.00008 -0.00055 -0.00047 -0.00041 D99 -0.00241 0.00001 -0.00011 0.00049 0.00038 -0.00202 D100 3.14071 0.00000 0.00071 -0.00145 -0.00074 3.13997 D101 -3.13370 0.00000 0.00046 -0.00067 -0.00021 -3.13391 D102 0.02050 0.00002 0.00050 -0.00042 0.00008 0.02058 D103 0.00792 0.00001 -0.00003 0.00028 0.00024 0.00816 D104 -3.12107 0.00002 0.00001 0.00053 0.00054 -3.12054 D105 3.13558 -0.00001 -0.00043 0.00056 0.00014 3.13572 D106 -0.00278 -0.00001 -0.00044 0.00040 -0.00004 -0.00282 D107 -0.00604 -0.00001 0.00005 -0.00037 -0.00031 -0.00635 D108 3.13879 -0.00002 0.00004 -0.00053 -0.00049 3.13830 D109 -0.00461 -0.00000 0.00005 -0.00010 -0.00005 -0.00465 D110 -3.13959 0.00000 -0.00006 0.00017 0.00011 -3.13948 D111 3.12455 -0.00001 0.00001 -0.00035 -0.00034 3.12422 D112 -0.01043 -0.00001 -0.00010 -0.00008 -0.00018 -0.01061 D113 0.00089 0.00000 -0.00010 0.00028 0.00018 0.00107 D114 -3.13876 -0.00000 0.00010 -0.00019 -0.00009 -3.13885 D115 3.13921 0.00001 -0.00009 0.00044 0.00036 3.13957 D116 -0.00044 0.00001 0.00011 -0.00002 0.00009 -0.00035 D117 -0.00065 -0.00001 -0.00009 0.00001 -0.00009 -0.00074 D118 -3.13915 -0.00000 -0.00032 0.00049 0.00017 -3.13898 D119 3.13436 -0.00001 0.00002 -0.00026 -0.00024 3.13412 D120 -0.00414 -0.00000 -0.00021 0.00022 0.00002 -0.00412 D121 0.00250 0.00000 0.00012 -0.00009 0.00002 0.00252 D122 3.14100 -0.00000 0.00034 -0.00057 -0.00023 3.14076 D123 -3.14102 0.00001 -0.00008 0.00037 0.00029 -3.14074 D124 -0.00253 0.00000 0.00014 -0.00011 0.00003 -0.00249 Item Value Threshold Converged? Maximum Force 0.000684 0.000002 NO RMS Force 0.000181 0.000001 NO Maximum Displacement 0.169388 0.000006 NO RMS Displacement 0.021598 0.000004 NO Predicted change in Energy=-3.231833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757127 -1.560433 2.609968 2 9 0 -3.555840 -0.947389 1.742598 3 9 0 -6.948312 -0.985565 -1.479169 4 8 0 -0.790455 0.297097 -1.223587 5 7 0 -2.190556 2.005367 0.776346 6 7 0 1.566280 -1.036926 0.236543 7 7 0 -1.967466 2.737873 -0.334074 8 7 0 -3.802345 3.483112 0.744314 9 7 0 8.692879 0.798055 -1.722826 10 6 0 -1.511048 -0.187606 -0.115856 11 6 0 -0.869834 -1.544780 0.290420 12 6 0 -1.387390 0.827272 1.046004 13 6 0 -2.982057 -0.404419 -0.485493 14 6 0 -0.785679 -2.497854 -0.904403 15 6 0 0.496710 -1.354151 0.897625 16 6 0 -3.937834 -0.778083 0.457771 17 6 0 -3.430513 -0.234588 -1.796158 18 6 0 2.666297 -0.933898 1.064903 19 6 0 -5.274374 -0.979759 0.160143 20 6 0 -4.763498 -0.427013 -2.148500 21 6 0 -3.292682 2.451216 1.397210 22 6 0 2.414079 -1.179254 2.387324 23 6 0 -5.659934 -0.796570 -1.159019 24 6 0 3.970534 -0.570604 0.479701 25 6 0 -2.957795 3.613149 -0.308290 26 6 0 5.155075 -0.668657 1.222474 27 6 0 4.030779 -0.118611 -0.844907 28 6 0 6.372359 -0.315118 0.662182 29 6 0 5.243278 0.235996 -1.417031 30 6 0 6.417184 0.139145 -0.661593 31 6 0 7.677555 0.504306 -1.249321 32 1 0 -1.519816 -1.977982 1.057412 33 1 0 -0.340890 1.128719 1.135087 34 1 0 -1.726386 0.406244 1.992296 35 1 0 -0.129915 -2.079862 -1.669032 36 1 0 -1.776197 -2.660094 -1.335321 37 1 0 -0.383434 -3.461201 -0.584012 38 1 0 -1.031808 1.232546 -1.341898 39 1 0 -2.708541 0.047594 -2.553319 40 1 0 -5.981983 -1.266069 0.927969 41 1 0 -5.107807 -0.296251 -3.167172 42 1 0 -3.669567 2.004290 2.306638 43 1 0 3.093026 -1.149817 3.226662 44 1 0 -3.067383 4.369090 -1.072458 45 1 0 5.132907 -1.034712 2.242940 46 1 0 3.114292 -0.046471 -1.418354 47 1 0 7.286377 -0.394358 1.239632 48 1 0 5.286202 0.587838 -2.441590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441827 0.000000 3 F 8.742156 4.678686 0.000000 4 O 4.532280 4.241975 6.295216 0.000000 5 N 4.976538 3.393584 6.055515 2.979631 0.000000 6 N 2.561627 5.339694 8.685884 3.076653 4.864232 7 N 5.879304 4.518479 6.323295 2.852013 1.348839 8 N 7.050304 4.548261 5.900005 4.805705 2.186920 9 N 9.344075 12.848613 15.744445 9.509670 11.231769 10 C 3.802550 2.865711 5.662085 1.407572 2.463106 11 C 2.833293 3.111322 6.355475 2.385588 3.818898 12 C 3.570163 2.887359 6.370772 2.405921 1.451103 13 C 4.989964 2.363987 4.129928 2.416615 2.832982 14 C 3.950926 4.133322 6.371453 2.813122 5.007755 15 C 1.744273 4.159639 7.823897 2.980428 4.303774 16 C 5.223665 1.351061 3.585772 3.726790 3.301827 17 C 6.221586 3.612006 3.611006 2.753258 3.629418 18 C 2.534700 6.258949 9.945636 4.324542 5.684327 19 C 6.535887 2.336358 2.342957 4.863188 4.335968 20 C 7.375971 4.107295 2.352317 4.143051 4.592519 21 C 5.827954 3.426231 5.783481 4.215441 1.341243 22 C 1.714747 6.009107 10.131221 5.048497 5.825781 23 C 7.481137 3.587386 1.340945 4.991203 4.861386 24 C 3.980425 7.640889 11.100926 5.130410 6.684509 25 C 7.005913 5.036100 6.200270 4.065874 2.085678 26 C 4.697058 8.730880 12.405293 6.501171 7.829926 27 C 4.973109 8.058464 11.031515 4.853916 6.770875 28 C 6.072521 10.006808 13.508337 7.432149 8.872497 29 C 6.290423 9.423806 12.252793 6.037142 7.950061 30 C 6.754845 10.316099 13.437630 7.231241 8.924329 31 C 8.188382 11.715296 14.703352 8.470584 10.185094 32 H 2.787337 2.382644 6.073524 3.303166 4.049192 33 H 3.257675 3.874944 7.413673 2.541072 2.078093 34 H 3.227564 2.289448 6.423139 3.351087 2.061840 35 H 4.400737 4.965750 6.908261 2.506924 5.187987 36 H 4.815837 3.946400 5.438337 3.119159 5.137836 37 H 3.887840 4.668675 7.073027 3.833996 5.916049 38 H 5.159289 4.542793 6.320117 0.973300 2.535135 39 H 6.423093 4.490301 4.494094 2.347231 3.897160 40 H 6.952076 2.579020 2.608982 5.833064 5.010010 41 H 8.328922 5.190224 2.590746 4.771699 5.418407 42 H 5.691649 3.007239 5.832815 4.864800 2.128207 43 H 2.450580 6.815485 11.090550 6.081093 6.623857 44 H 7.959043 6.035568 6.625660 4.667801 3.126354 45 H 4.422505 8.703579 12.641692 6.991190 8.063876 46 H 4.906698 7.435989 10.106513 3.924669 6.096570 47 H 6.772641 10.867957 14.504061 8.472353 9.787011 48 H 7.116588 9.901821 12.372760 6.204339 8.262349 6 7 8 9 10 6 N 0.000000 7 N 5.202122 0.000000 8 N 7.036384 2.255012 0.000000 9 N 7.615425 10.924033 13.016411 0.000000 10 C 3.211771 2.968900 4.411815 10.376609 0.000000 11 C 2.489070 4.464964 5.838265 10.049255 1.555036 12 C 3.585334 2.427241 3.602293 10.453664 1.547640 13 C 4.648523 3.305499 4.159110 11.801740 1.532158 14 C 2.994626 5.397660 6.898587 10.068560 2.546608 15 C 1.296781 4.932941 6.473368 8.869946 2.533587 16 C 5.514636 4.107470 4.272967 12.914106 2.562616 17 C 5.453765 3.621287 4.518136 12.167513 2.551463 18 C 1.380881 6.075426 7.839393 6.862272 4.404697 19 C 6.841319 5.000067 4.735540 14.205293 3.855684 20 C 6.791650 4.596351 4.957950 13.518731 3.842836 21 C 6.092929 2.199025 1.323193 12.494849 3.525191 22 C 2.316221 6.476714 7.942359 7.760568 4.759821 23 C 7.363663 5.177561 5.038748 14.452127 4.321144 24 C 2.461101 6.846028 8.770421 5.387476 5.527125 25 C 6.510552 1.321939 1.355783 12.069129 4.071345 26 C 3.739938 8.047229 9.884392 4.831366 6.816138 27 C 2.843693 6.663287 8.766747 4.831791 5.590001 28 C 4.878583 8.936776 10.860843 3.508879 7.922734 29 C 4.227878 7.708892 9.850810 3.508443 6.891546 30 C 5.071594 8.784249 10.844237 2.595990 7.953707 31 C 6.475406 9.942482 12.026470 1.158179 9.284068 32 H 3.329174 4.937196 5.927184 10.942361 2.140579 33 H 3.022366 2.719110 4.204467 9.480823 2.160287 34 H 4.000883 3.302516 3.915888 11.068729 2.200758 35 H 2.756086 5.326282 7.089263 9.280464 2.810785 36 H 4.034549 5.493371 6.794787 11.032249 2.769584 37 H 3.217422 6.403136 7.853464 10.090472 3.493867 38 H 3.793684 2.038915 4.134393 9.741840 1.936409 39 H 5.218582 3.565367 4.886059 11.456234 2.725900 40 H 7.583326 5.808669 5.228696 15.054531 4.716133 41 H 7.528433 5.205199 5.593526 13.919145 4.717945 42 H 6.399092 3.226243 2.155319 13.058394 3.915622 43 H 3.359242 7.307637 8.670192 7.723341 5.770249 44 H 7.239428 2.101404 2.150765 12.307682 4.909251 45 H 4.092245 8.443264 10.123999 5.635578 7.100961 46 H 2.473060 5.895126 8.060705 5.650360 4.807306 47 H 5.842824 9.895506 11.757545 3.489449 8.903638 48 H 4.863134 7.853660 10.056554 3.488017 7.225853 11 12 13 14 15 11 C 0.000000 12 C 2.542716 0.000000 13 C 2.522687 2.530911 0.000000 14 C 1.530697 3.901616 3.063010 0.000000 15 C 1.507475 2.886253 3.862231 2.489957 0.000000 16 C 3.166773 3.070496 1.393872 3.840470 4.493385 17 C 3.553517 3.657839 1.395635 3.593431 4.892133 18 C 3.671134 4.419780 5.881154 4.270863 2.216236 19 C 4.442543 4.377072 2.450016 4.856568 5.830048 20 C 4.728462 4.814166 2.437137 4.653945 6.148841 21 C 4.802412 2.527979 3.434489 6.006312 5.393505 22 C 3.913400 4.502938 6.162120 4.776257 2.434357 23 C 5.060212 5.074803 2.788986 5.168903 6.514979 24 C 4.941054 5.566157 7.021235 5.315224 3.585535 25 C 5.596630 3.472952 4.021547 6.512895 6.169433 26 C 6.159209 6.713627 8.318648 6.569790 4.719724 27 C 5.228665 5.816080 7.027854 5.372393 4.129481 28 C 7.355246 7.852775 9.424979 7.645655 5.971455 29 C 6.592169 7.098020 8.302652 6.639657 5.515079 30 C 7.539401 8.018777 9.416592 7.674240 6.301833 31 C 8.923420 9.356605 10.725509 8.986561 7.721903 32 H 1.094722 2.808401 2.644768 2.158227 2.116855 33 H 2.853216 1.092688 3.457247 4.184423 2.631085 34 H 2.727006 1.089795 2.893670 4.208276 3.039647 35 H 2.161768 4.171821 3.513201 1.090597 2.739898 36 H 2.169897 4.240708 2.695250 1.092308 3.443493 37 H 2.161917 4.696369 4.013286 1.092011 2.722051 38 H 3.225560 2.448011 2.686364 3.764023 3.747377 39 H 3.742104 3.912603 2.134252 3.591048 4.914014 40 H 5.159284 5.050376 3.426349 5.645923 6.479363 41 H 5.610185 5.731899 3.423728 5.352380 7.003737 42 H 4.949701 2.860577 3.751073 6.236738 5.533743 43 H 4.947906 5.360809 7.158376 5.824711 3.493855 44 H 6.454496 4.455865 4.810219 7.238048 7.024206 45 H 6.332883 6.885776 8.584536 6.861212 4.837999 46 H 4.586731 5.205922 6.177688 4.634997 3.731691 47 H 8.291457 8.761512 10.412343 8.612763 6.865693 48 H 7.064610 7.533755 8.554238 6.982276 6.153122 16 17 18 19 20 16 C 0.000000 17 C 2.373385 0.000000 18 C 6.633810 6.770952 0.000000 19 C 1.384050 2.789662 7.992180 0.000000 20 C 2.756377 1.392129 8.110780 2.428240 0.000000 21 C 3.424491 4.174942 6.861403 4.150786 4.797871 22 C 6.650632 7.249356 1.368434 8.007024 8.523918 23 C 2.362198 2.385810 8.619212 1.386507 1.385367 24 C 7.911119 7.750350 1.474950 9.259473 9.122027 25 C 4.564015 4.152384 7.361501 5.165343 4.792687 26 C 9.125664 9.111140 2.507827 10.488028 10.478548 27 C 8.101275 7.522579 2.484728 9.398806 8.895716 28 C 10.322606 10.106741 3.778885 11.676480 11.485633 29 C 9.425287 8.694816 3.764236 10.704509 10.055356 30 C 10.455653 9.919881 4.266305 11.773687 11.293320 31 C 11.809994 11.146038 5.704101 13.112647 12.508225 32 H 2.765164 3.851369 4.314361 3.987260 4.817141 33 H 4.127063 4.471752 3.647258 5.453022 5.723784 34 H 2.940731 4.203225 4.685265 4.226820 5.202361 35 H 4.551720 3.783535 4.075100 5.569700 4.942862 36 H 3.380801 2.971903 5.336346 4.158987 3.817313 37 H 4.573641 4.600545 4.290343 5.534674 5.553277 38 H 3.965655 2.848266 4.915501 5.014955 4.162962 39 H 3.355527 1.083588 6.553147 3.873219 2.147552 40 H 2.153546 3.872314 8.655740 1.082701 3.413704 41 H 3.839428 2.167210 8.874331 3.400875 1.083208 42 H 3.351399 4.680027 7.093520 4.010909 5.191933 43 H 7.565575 8.283895 2.214028 8.913239 9.546716 44 H 5.439915 4.674341 8.097226 5.916105 5.199739 45 H 9.248299 9.501930 2.735343 10.613791 10.844025 46 H 7.334001 6.558399 2.674844 8.586757 7.920701 47 H 11.257951 11.139716 4.654758 12.620636 12.517188 48 H 9.764981 8.779185 4.634120 10.988727 10.105063 21 22 23 24 25 21 C 0.000000 22 C 6.835770 0.000000 23 C 4.763014 8.826816 0.000000 24 C 7.920071 2.536145 9.771508 0.000000 25 C 2.090686 7.687034 5.241270 8.131818 0.000000 26 C 9.007149 3.021696 11.074850 1.401594 9.300310 27 C 8.078624 3.766430 9.719476 1.400897 7.940664 28 C 10.079974 4.403502 12.178861 2.422259 10.169802 29 C 9.256876 4.947768 10.955035 2.422410 8.938236 30 C 10.191459 5.201819 12.123522 2.791486 10.004187 31 C 11.451668 6.615417 13.401084 4.229297 11.120302 32 H 4.782918 4.228731 4.842404 5.697228 5.932425 33 H 3.245116 3.805876 6.104251 4.680343 3.886376 34 H 2.643732 4.451214 5.181732 5.974703 4.134405 35 H 6.319462 4.872066 5.699830 4.869147 6.500684 36 H 5.990988 5.797360 4.311289 6.378495 6.465643 37 H 6.880817 4.675703 5.939053 5.333298 7.533245 38 H 3.754919 5.621211 5.056709 5.620765 3.231879 39 H 4.661041 7.221934 3.371558 7.361482 4.220837 40 H 4.612020 8.522388 2.163253 9.986851 5.872036 41 H 5.628218 9.392065 2.141925 9.787299 5.298978 42 H 1.081131 6.866747 4.880282 8.266736 3.151649 43 H 7.555898 1.079965 9.796596 2.941310 8.473144 44 H 3.135006 8.532329 5.780386 8.737393 1.080468 45 H 9.157374 2.726493 11.318810 2.162296 9.673203 46 H 7.430690 4.031957 8.810048 2.147202 7.176023 47 H 10.956213 5.066808 13.172785 3.406372 11.108521 48 H 9.581535 5.889831 11.107631 3.406891 9.036978 26 27 28 29 30 26 C 0.000000 27 C 2.416746 0.000000 28 C 1.385892 2.791583 0.000000 29 C 2.791624 1.386804 2.429337 0.000000 30 C 2.407317 2.407275 1.400266 1.399329 0.000000 31 C 3.721360 3.721634 2.455369 2.454756 1.437812 32 H 6.804098 6.155094 8.075132 7.534189 8.392448 33 H 5.783065 4.958598 6.883024 6.204288 7.062499 34 H 7.007322 6.439732 8.238886 7.760716 8.569260 35 H 6.187361 4.673014 7.129408 5.856441 6.985945 36 H 7.651842 6.357721 8.711367 7.593882 8.684535 37 H 6.460401 5.543126 7.555897 6.784030 7.695252 38 H 6.961904 5.263308 7.825171 6.354169 7.559486 39 H 8.752490 6.954475 9.640215 8.034803 9.320186 40 H 11.156957 10.233041 12.393737 11.565539 12.579375 41 H 11.168457 9.430706 12.102005 10.511481 11.802242 42 H 9.284092 8.586866 10.436674 9.819947 10.678563 43 H 2.915532 4.303538 4.245857 5.301692 5.275413 44 H 9.912337 8.400901 10.679865 9.288071 10.393183 45 H 1.084361 3.404222 2.133742 3.875857 3.385797 46 H 3.394980 1.083510 3.875023 2.147643 3.393558 47 H 2.148949 3.875598 1.084046 3.410199 2.157494 48 H 3.875738 2.150477 3.410054 1.084139 2.156115 31 32 33 34 35 31 C 0.000000 32 H 9.801756 0.000000 33 H 8.388729 3.323776 0.000000 34 H 9.947453 2.569283 1.782239 0.000000 35 H 8.234724 3.061976 4.266449 4.704760 0.000000 36 H 9.969667 2.501235 4.745327 4.525257 1.777154 37 H 9.008187 2.487082 4.901477 4.837150 1.774722 38 H 8.740247 4.037614 2.573636 3.504578 3.448546 39 H 10.477595 4.307365 4.514304 4.664319 3.457939 40 H 13.944813 4.520454 6.131870 4.694627 6.453942 41 H 12.953167 5.792150 6.577497 6.208673 5.495917 42 H 11.985491 4.694729 3.635828 2.535451 6.709350 43 H 6.617285 5.164283 4.621492 5.212650 5.934657 44 H 11.420225 6.871436 4.775670 5.186053 7.111512 45 H 4.586906 6.823047 5.989176 7.013493 6.640269 46 H 4.599489 5.597777 4.454146 5.938826 3.836978 47 H 2.674978 8.949308 7.778554 9.079503 8.142643 48 H 2.673397 8.071451 6.689495 8.298718 6.086690 36 37 38 39 40 36 H 0.000000 37 H 1.773705 0.000000 38 H 3.963181 4.798546 0.000000 39 H 3.111970 4.647143 2.383922 0.000000 40 H 4.975381 6.200681 5.991627 4.955854 0.000000 41 H 4.476947 6.245745 4.720446 2.500305 4.298244 42 H 6.213307 7.001865 4.567841 5.326482 4.235946 43 H 6.841196 5.652389 6.600125 8.276481 9.362333 44 H 7.151621 8.291901 3.748876 4.582254 6.652189 45 H 7.948682 6.656540 7.482997 9.255474 11.194796 46 H 5.545701 4.958890 4.339571 5.933159 9.472849 47 H 9.689902 8.459149 8.860210 10.699541 13.300616 48 H 7.851775 7.210415 6.445326 8.013754 11.906422 41 42 43 44 45 41 H 0.000000 42 H 6.109306 0.000000 43 H 10.433760 7.518477 0.000000 44 H 5.506048 4.168117 9.321556 0.000000 45 H 11.605467 9.312526 2.267614 10.365216 0.000000 46 H 8.409737 8.006368 4.774306 7.604599 4.296103 47 H 13.154670 11.266087 4.701404 11.629124 2.460511 48 H 10.456745 10.235126 6.321277 9.271179 4.959939 46 47 48 46 H 0.000000 47 H 4.959053 0.000000 48 H 2.483254 4.303115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889283 0.0618448 0.0598041 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2778605302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-66136.chk" B after Tr= 0.001330 -0.001429 -0.000558 Rot= 1.000000 0.000036 -0.000050 -0.000135 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1345 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2296 2159. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88273481 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 -0.000172611 -0.000024256 0.000005260 2 9 0.000255755 0.000042093 0.000107377 3 9 0.000333878 0.000068693 0.000112690 4 8 -0.000043147 -0.000145723 0.000042365 5 7 -0.000027587 -0.000706756 0.000276617 6 7 -0.000149218 -0.000209665 0.000379642 7 7 -0.000498431 0.000506628 0.000301204 8 7 0.000726576 -0.000452278 -0.000281163 9 7 -0.000247253 -0.000049875 0.000104384 10 6 0.000190205 0.000063991 -0.000305270 11 6 0.000047611 -0.000058632 -0.000025983 12 6 -0.000126254 0.000121683 -0.000054489 13 6 0.000011437 0.000053424 0.000105780 14 6 -0.000012007 -0.000086876 -0.000115067 15 6 0.000227825 -0.000080228 -0.000170911 16 6 -0.000042371 0.000118281 -0.000056971 17 6 -0.000045953 0.000030072 -0.000011885 18 6 -0.000092532 0.000189934 -0.000016674 19 6 0.000169120 0.000026180 -0.000006204 20 6 0.000076387 -0.000048058 0.000096947 21 6 -0.000075695 0.000134078 0.000199494 22 6 0.000185622 -0.000034371 0.000010094 23 6 -0.000491442 -0.000089771 -0.000235722 24 6 0.000177812 -0.000058588 0.000025710 25 6 -0.000389546 0.000593782 -0.000436150 26 6 0.000009652 0.000108383 -0.000219817 27 6 -0.000031979 0.000044978 -0.000105508 28 6 -0.000299621 -0.000034693 -0.000019757 29 6 0.000007241 -0.000116530 0.000353973 30 6 0.000063174 0.000059191 -0.000134231 31 6 0.000363817 0.000071038 -0.000124897 32 1 -0.000049489 -0.000072568 0.000115491 33 1 0.000010386 -0.000047944 -0.000052637 34 1 -0.000143222 -0.000095911 0.000064112 35 1 -0.000022131 0.000053161 0.000148657 36 1 -0.000075426 0.000011920 -0.000016166 37 1 -0.000007074 -0.000017918 -0.000003110 38 1 0.000159134 0.000186294 -0.000128983 39 1 0.000079584 -0.000005768 0.000055684 40 1 -0.000007163 0.000006454 -0.000033163 41 1 -0.000040622 0.000001596 0.000029699 42 1 -0.000022561 -0.000053200 0.000047490 43 1 0.000043884 0.000002062 -0.000066029 44 1 -0.000012242 0.000051819 -0.000031450 45 1 -0.000047527 -0.000054174 0.000076162 46 1 -0.000086974 -0.000045479 0.000065415 47 1 0.000063265 0.000024263 -0.000052110 48 1 0.000057713 0.000019260 -0.000019900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726576 RMS 0.000182455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692129 RMS 0.000152806 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= -1.26D-05 DEPred=-3.23D-05 R= 3.89D-01 Trust test= 3.89D-01 RLast= 7.66D-02 DXMaxT set to 3.30D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00260 0.00362 0.00619 0.00678 0.00888 Eigenvalues --- 0.00995 0.01097 0.01251 0.01467 0.01525 Eigenvalues --- 0.01581 0.01679 0.01725 0.01739 0.01787 Eigenvalues --- 0.02001 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02165 0.02183 0.02185 0.02194 0.02203 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02273 0.02286 0.02324 0.02395 0.02494 Eigenvalues --- 0.02561 0.02567 0.02680 0.03943 0.04749 Eigenvalues --- 0.04989 0.05440 0.05631 0.05645 0.05708 Eigenvalues --- 0.05876 0.06611 0.07266 0.09194 0.12663 Eigenvalues --- 0.14487 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16024 0.16133 0.16856 Eigenvalues --- 0.17022 0.18164 0.20020 0.21763 0.22040 Eigenvalues --- 0.22300 0.22577 0.23095 0.23580 0.23806 Eigenvalues --- 0.23970 0.24141 0.24745 0.24849 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25063 0.25331 Eigenvalues --- 0.26543 0.27981 0.28775 0.29197 0.29526 Eigenvalues --- 0.29941 0.31725 0.32853 0.33986 0.34319 Eigenvalues --- 0.34458 0.34567 0.34585 0.34891 0.35155 Eigenvalues --- 0.35372 0.35453 0.35481 0.35506 0.35546 Eigenvalues --- 0.35611 0.35695 0.35829 0.35949 0.36043 Eigenvalues --- 0.36845 0.38496 0.39759 0.41875 0.42502 Eigenvalues --- 0.42994 0.43560 0.44848 0.45760 0.45918 Eigenvalues --- 0.46564 0.46838 0.47364 0.47505 0.47646 Eigenvalues --- 0.47899 0.48156 0.48214 0.49273 0.52606 Eigenvalues --- 0.53018 0.53427 0.54767 0.56853 0.59734 Eigenvalues --- 0.61851 0.65451 1.29572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.92000988D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36675 0.42748 0.19572 0.04946 -0.03940 Iteration 1 RMS(Cart)= 0.01369064 RMS(Int)= 0.00002490 Iteration 2 RMS(Cart)= 0.00006367 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 3.29620 0.00004 0.00046 -0.00032 0.00014 3.29634 R2 3.24040 0.00024 -0.00007 0.00062 0.00056 3.24096 R3 2.55314 0.00017 -0.00003 0.00037 0.00033 2.55347 R4 2.53402 -0.00036 -0.00004 -0.00047 -0.00051 2.53351 R5 2.65992 0.00014 0.00043 -0.00052 -0.00009 2.65983 R6 1.83927 0.00015 0.00005 0.00003 0.00008 1.83935 R7 2.54894 0.00053 0.00074 -0.00050 0.00024 2.54918 R8 2.74219 0.00022 -0.00008 0.00012 0.00004 2.74223 R9 2.53458 -0.00005 -0.00024 0.00039 0.00015 2.53474 R10 2.45056 -0.00034 0.00010 -0.00058 -0.00048 2.45008 R11 2.60949 -0.00013 0.00067 -0.00105 -0.00038 2.60911 R12 2.49810 0.00003 -0.00027 0.00038 0.00010 2.49821 R13 2.50047 0.00002 0.00059 -0.00096 -0.00037 2.50011 R14 2.56206 -0.00033 0.00044 -0.00088 -0.00044 2.56162 R15 2.18864 -0.00027 0.00014 -0.00032 -0.00018 2.18846 R16 2.93859 0.00036 0.00152 -0.00122 0.00031 2.93890 R17 2.92462 -0.00001 0.00010 -0.00003 0.00007 2.92469 R18 2.89536 -0.00035 0.00027 -0.00105 -0.00078 2.89458 R19 2.89260 0.00000 0.00049 -0.00066 -0.00017 2.89243 R20 2.84872 0.00009 0.00034 -0.00031 0.00003 2.84875 R21 2.06873 0.00014 -0.00041 0.00083 0.00042 2.06915 R22 2.06488 -0.00001 -0.00001 0.00003 0.00001 2.06489 R23 2.05941 0.00014 -0.00004 0.00026 0.00022 2.05964 R24 2.63404 -0.00029 -0.00009 -0.00035 -0.00044 2.63359 R25 2.63737 -0.00011 0.00055 -0.00087 -0.00032 2.63705 R26 2.06093 -0.00010 -0.00004 -0.00014 -0.00017 2.06076 R27 2.06416 0.00007 -0.00012 0.00029 0.00017 2.06434 R28 2.06360 0.00001 -0.00009 0.00014 0.00005 2.06365 R29 2.61548 -0.00006 -0.00013 0.00006 -0.00007 2.61541 R30 2.63074 0.00003 -0.00014 0.00018 0.00004 2.63078 R31 2.04768 0.00001 -0.00009 0.00015 0.00006 2.04775 R32 2.58597 -0.00006 -0.00020 0.00018 -0.00002 2.58594 R33 2.78725 0.00003 0.00030 -0.00033 -0.00004 2.78722 R34 2.62012 0.00009 0.00026 -0.00019 0.00007 2.62019 R35 2.04601 -0.00002 0.00012 -0.00019 -0.00007 2.04594 R36 2.61796 0.00002 0.00029 -0.00030 -0.00001 2.61795 R37 2.04697 -0.00001 0.00016 -0.00022 -0.00006 2.04690 R38 2.04304 0.00007 0.00009 -0.00001 0.00007 2.04311 R39 2.04084 -0.00002 0.00020 -0.00030 -0.00010 2.04074 R40 2.64863 -0.00017 0.00029 -0.00064 -0.00035 2.64828 R41 2.64731 -0.00008 0.00089 -0.00124 -0.00036 2.64696 R42 2.04179 0.00006 0.00018 -0.00014 0.00003 2.04182 R43 2.61896 -0.00007 -0.00020 0.00016 -0.00004 2.61892 R44 2.04914 0.00009 -0.00007 0.00026 0.00019 2.04934 R45 2.62068 0.00002 -0.00038 0.00050 0.00012 2.62080 R46 2.04754 0.00004 -0.00027 0.00042 0.00014 2.04768 R47 2.64612 -0.00006 0.00056 -0.00082 -0.00026 2.64586 R48 2.04855 0.00002 0.00005 -0.00002 0.00003 2.04858 R49 2.64435 -0.00011 0.00028 -0.00052 -0.00023 2.64412 R50 2.04872 0.00003 0.00013 -0.00011 0.00002 2.04874 R51 2.71707 0.00011 -0.00042 0.00072 0.00030 2.71737 A1 1.56131 -0.00002 0.00033 -0.00047 -0.00014 1.56117 A2 1.87515 0.00039 0.00132 -0.00060 0.00072 1.87587 A3 2.09709 0.00069 0.00055 0.00019 0.00074 2.09783 A4 1.91396 -0.00044 -0.00011 -0.00051 -0.00062 1.91334 A5 2.26356 -0.00025 -0.00024 0.00020 -0.00004 2.26352 A6 1.94924 0.00023 0.00026 0.00018 0.00044 1.94967 A7 1.79221 0.00052 0.00151 -0.00081 0.00070 1.79291 A8 1.79051 0.00062 0.00201 -0.00129 0.00071 1.79122 A9 1.87031 -0.00009 0.00118 -0.00036 0.00082 1.87113 A10 1.90085 0.00020 0.00136 -0.00037 0.00099 1.90184 A11 1.92877 0.00019 0.00011 0.00051 0.00062 1.92939 A12 1.92115 0.00019 -0.00073 0.00110 0.00037 1.92152 A13 1.91284 -0.00006 -0.00003 -0.00155 -0.00158 1.91127 A14 1.92903 -0.00042 -0.00180 0.00065 -0.00114 1.92789 A15 1.94137 -0.00016 0.00064 -0.00134 -0.00069 1.94068 A16 1.94837 0.00023 0.00064 0.00006 0.00070 1.94908 A17 1.85833 -0.00001 -0.00044 0.00027 -0.00017 1.85816 A18 1.92124 -0.00003 0.00036 -0.00038 -0.00002 1.92122 A19 1.91043 0.00004 -0.00062 0.00065 0.00003 1.91046 A20 1.88185 -0.00007 -0.00069 0.00085 0.00016 1.88201 A21 1.92693 0.00038 0.00004 0.00074 0.00078 1.92771 A22 1.89786 0.00010 0.00035 0.00068 0.00103 1.89889 A23 1.87847 -0.00029 -0.00063 -0.00027 -0.00089 1.87758 A24 1.89509 -0.00011 0.00098 -0.00131 -0.00033 1.89475 A25 1.95377 -0.00017 -0.00065 -0.00012 -0.00076 1.95300 A26 1.91103 0.00010 -0.00008 0.00032 0.00024 1.91127 A27 2.13295 -0.00051 -0.00053 -0.00031 -0.00083 2.13211 A28 2.11513 0.00034 0.00054 -0.00004 0.00050 2.11563 A29 2.03511 0.00017 -0.00002 0.00034 0.00033 2.03544 A30 1.91951 -0.00018 0.00034 -0.00135 -0.00102 1.91849 A31 1.92897 -0.00001 0.00024 -0.00035 -0.00011 1.92886 A32 1.91826 0.00004 -0.00024 0.00054 0.00030 1.91856 A33 1.90244 0.00009 -0.00008 0.00043 0.00034 1.90278 A34 1.89898 0.00006 -0.00001 0.00021 0.00021 1.89919 A35 1.89520 0.00001 -0.00026 0.00055 0.00029 1.89549 A36 1.98914 -0.00008 -0.00050 0.00041 -0.00009 1.98904 A37 2.11275 0.00014 0.00008 0.00036 0.00043 2.11318 A38 2.18129 -0.00006 0.00042 -0.00075 -0.00033 2.18096 A39 2.07518 -0.00027 -0.00025 -0.00034 -0.00058 2.07460 A40 2.04797 0.00030 0.00007 0.00063 0.00070 2.04867 A41 2.16000 -0.00003 0.00017 -0.00028 -0.00012 2.15989 A42 2.12768 -0.00010 -0.00006 -0.00019 -0.00025 2.12743 A43 2.06441 -0.00005 0.00008 -0.00056 -0.00049 2.06392 A44 2.09107 0.00015 -0.00001 0.00075 0.00074 2.09181 A45 2.00370 -0.00004 -0.00007 -0.00005 -0.00012 2.00358 A46 2.07690 -0.00007 0.00076 -0.00123 -0.00048 2.07642 A47 2.20255 0.00012 -0.00068 0.00128 0.00060 2.20315 A48 2.04191 0.00002 -0.00012 0.00024 0.00012 2.04203 A49 2.11432 0.00002 0.00002 0.00008 0.00010 2.11442 A50 2.12695 -0.00004 0.00010 -0.00032 -0.00023 2.12673 A51 2.06654 0.00003 -0.00005 0.00024 0.00020 2.06674 A52 2.12432 0.00003 0.00003 0.00013 0.00016 2.12448 A53 2.09233 -0.00006 0.00002 -0.00038 -0.00036 2.09197 A54 1.92552 -0.00008 -0.00119 0.00121 0.00002 1.92555 A55 2.13936 0.00002 0.00003 0.00006 0.00009 2.13945 A56 2.21826 0.00006 0.00115 -0.00125 -0.00009 2.21817 A57 1.92136 -0.00009 -0.00002 -0.00006 -0.00008 1.92129 A58 2.10905 0.00012 0.00019 0.00016 0.00035 2.10939 A59 2.25273 -0.00003 -0.00016 -0.00012 -0.00028 2.25246 A60 2.06657 0.00001 0.00006 -0.00002 0.00004 2.06661 A61 2.08149 0.00007 -0.00014 0.00038 0.00024 2.08173 A62 2.13513 -0.00009 0.00008 -0.00036 -0.00028 2.13485 A63 2.11744 0.00008 -0.00093 0.00146 0.00053 2.11797 A64 2.08593 -0.00008 0.00065 -0.00112 -0.00047 2.08546 A65 2.07981 -0.00000 0.00028 -0.00034 -0.00006 2.07975 A66 2.00237 -0.00062 -0.00221 0.00142 -0.00079 2.00158 A67 2.12402 0.00032 0.00091 -0.00042 0.00049 2.12450 A68 2.15679 0.00030 0.00130 -0.00100 0.00030 2.15708 A69 2.10624 0.00002 -0.00021 0.00029 0.00008 2.10632 A70 2.10025 -0.00006 0.00019 -0.00048 -0.00030 2.09995 A71 2.07662 0.00004 0.00003 0.00019 0.00022 2.07684 A72 2.10619 -0.00008 0.00005 -0.00031 -0.00026 2.10593 A73 2.07777 -0.00008 0.00040 -0.00096 -0.00056 2.07721 A74 2.09922 0.00015 -0.00044 0.00127 0.00083 2.10004 A75 2.08641 0.00009 -0.00029 0.00063 0.00033 2.08675 A76 2.10200 0.00004 -0.00029 0.00065 0.00035 2.10236 A77 2.09475 -0.00013 0.00059 -0.00128 -0.00069 2.09406 A78 2.08639 0.00014 -0.00055 0.00115 0.00060 2.08699 A79 2.10305 -0.00001 0.00002 0.00004 0.00007 2.10312 A80 2.09374 -0.00013 0.00052 -0.00119 -0.00067 2.09308 A81 2.10130 -0.00017 0.00073 -0.00141 -0.00069 2.10061 A82 2.09081 0.00005 -0.00033 0.00057 0.00023 2.09104 A83 2.09108 0.00012 -0.00039 0.00085 0.00045 2.09153 A84 3.14154 0.00003 0.00058 -0.00107 -0.00048 3.14106 A85 3.14203 -0.00003 -0.00043 0.00000 -0.00043 3.14160 D1 0.00624 0.00001 0.00032 -0.00080 -0.00048 0.00576 D2 -3.13914 0.00001 -0.00154 0.00238 0.00084 -3.13830 D3 -0.00675 0.00002 0.00006 0.00091 0.00097 -0.00578 D4 3.12592 0.00000 0.00068 -0.00050 0.00017 3.12610 D5 -2.89688 -0.00005 0.00186 -0.00183 0.00003 -2.89685 D6 -0.81913 0.00024 0.00240 -0.00092 0.00147 -0.81766 D7 1.30305 -0.00003 0.00112 -0.00004 0.00109 1.30414 D8 3.02925 -0.00006 0.00085 -0.00186 -0.00101 3.02824 D9 0.01486 -0.00007 -0.00061 -0.00097 -0.00159 0.01327 D10 -1.02044 -0.00012 -0.00408 0.00303 -0.00104 -1.02149 D11 1.05694 0.00003 -0.00264 0.00229 -0.00035 1.05659 D12 3.12561 0.00004 -0.00290 0.00290 -0.00001 3.12560 D13 1.96526 -0.00010 -0.00225 0.00189 -0.00036 1.96490 D14 -2.24053 0.00005 -0.00082 0.00115 0.00033 -2.24020 D15 -0.17187 0.00006 -0.00108 0.00176 0.00068 -0.17120 D16 -0.02072 0.00008 0.00053 0.00118 0.00171 -0.01901 D17 3.12974 0.00004 0.00153 -0.00179 -0.00027 3.12947 D18 -3.01926 -0.00002 -0.00120 0.00218 0.00099 -3.01828 D19 0.13119 -0.00006 -0.00020 -0.00079 -0.00099 0.13021 D20 -0.00381 -0.00003 -0.00061 0.00045 -0.00016 -0.00397 D21 -3.14143 -0.00004 0.00134 -0.00288 -0.00154 3.14021 D22 -0.00164 0.00005 0.00067 0.00028 0.00096 -0.00068 D23 -3.13470 0.00001 -0.00020 0.00032 0.00012 -3.13458 D24 -0.00463 0.00005 0.00056 0.00045 0.00100 -0.00363 D25 3.13233 0.00001 0.00041 -0.00021 0.00020 3.13253 D26 0.01648 -0.00003 -0.00015 -0.00084 -0.00099 0.01548 D27 -3.13448 0.00001 -0.00121 0.00231 0.00109 -3.13339 D28 -0.00724 -0.00001 -0.00027 0.00023 -0.00004 -0.00728 D29 3.13908 0.00002 -0.00012 0.00091 0.00079 3.13986 D30 -0.92658 0.00001 -0.00252 -0.00316 -0.00568 -0.93226 D31 1.22696 0.00002 -0.00111 -0.00459 -0.00570 1.22126 D32 -3.00672 0.00006 -0.00186 -0.00337 -0.00523 -3.01194 D33 -2.99117 -0.00029 -0.00443 -0.00312 -0.00755 -2.99872 D34 -0.83764 -0.00027 -0.00302 -0.00454 -0.00756 -0.84520 D35 1.21187 -0.00024 -0.00378 -0.00332 -0.00709 1.20478 D36 1.16689 0.00016 -0.00171 -0.00363 -0.00534 1.16155 D37 -2.96276 0.00017 -0.00030 -0.00505 -0.00536 -2.96812 D38 -0.91325 0.00020 -0.00105 -0.00383 -0.00489 -0.91813 D39 1.27855 0.00029 0.01016 0.00159 0.01175 1.29029 D40 -0.80053 0.00000 0.00911 0.00112 0.01023 -0.79030 D41 -2.91231 0.00006 0.00897 0.00167 0.01064 -2.90166 D42 -2.95894 0.00041 0.01197 0.00157 0.01354 -2.94540 D43 1.24517 0.00013 0.01092 0.00110 0.01202 1.25719 D44 -0.86661 0.00018 0.01078 0.00166 0.01243 -0.85418 D45 -0.84348 0.00018 0.01028 0.00079 0.01106 -0.83241 D46 -2.92255 -0.00010 0.00923 0.00032 0.00955 -2.91301 D47 1.24886 -0.00004 0.00909 0.00087 0.00996 1.25881 D48 -3.05014 0.00003 0.00488 0.00049 0.00537 -3.04477 D49 0.09123 0.00001 0.00235 0.00389 0.00624 0.09747 D50 1.17569 0.00005 0.00339 0.00156 0.00495 1.18064 D51 -1.96612 0.00003 0.00086 0.00496 0.00582 -1.96030 D52 -0.94469 0.00013 0.00548 0.00078 0.00626 -0.93843 D53 2.19668 0.00011 0.00295 0.00418 0.00713 2.20381 D54 1.10496 0.00009 0.00262 -0.00081 0.00181 1.10677 D55 -0.99639 0.00011 0.00235 -0.00024 0.00211 -0.99428 D56 -3.08794 0.00008 0.00267 -0.00106 0.00161 -3.08632 D57 -1.06400 -0.00007 0.00108 0.00032 0.00140 -1.06260 D58 3.11784 -0.00005 0.00081 0.00089 0.00170 3.11954 D59 1.02629 -0.00008 0.00113 0.00008 0.00121 1.02750 D60 -3.12949 0.00000 0.00208 -0.00088 0.00120 -3.12829 D61 1.05235 0.00002 0.00181 -0.00031 0.00150 1.05385 D62 -1.03920 -0.00001 0.00214 -0.00113 0.00101 -1.03819 D63 1.86522 0.00004 0.00097 -0.00176 -0.00079 1.86443 D64 -1.28060 0.00004 -0.00111 0.00179 0.00068 -1.27992 D65 -2.25305 -0.00003 0.00251 -0.00371 -0.00120 -2.25425 D66 0.88431 -0.00002 0.00043 -0.00016 0.00028 0.88458 D67 -0.17006 -0.00003 0.00156 -0.00264 -0.00108 -0.17113 D68 2.96730 -0.00003 -0.00052 0.00092 0.00040 2.96770 D69 0.00672 0.00000 0.00006 0.00012 0.00018 0.00690 D70 3.13922 0.00000 -0.00092 0.00151 0.00058 3.13980 D71 -3.13466 0.00002 0.00248 -0.00313 -0.00065 -3.13531 D72 -0.00216 0.00002 0.00150 -0.00175 -0.00025 -0.00241 D73 -3.14109 -0.00001 0.00063 -0.00134 -0.00071 3.14139 D74 0.00916 0.00001 0.00058 -0.00106 -0.00049 0.00867 D75 0.00029 -0.00003 -0.00176 0.00188 0.00011 0.00041 D76 -3.13264 -0.00001 -0.00182 0.00216 0.00034 -3.13231 D77 3.13528 -0.00001 -0.00125 0.00179 0.00054 3.13582 D78 -0.00467 -0.00000 -0.00094 0.00145 0.00051 -0.00417 D79 0.00265 -0.00000 -0.00028 0.00043 0.00015 0.00279 D80 -3.13731 0.00000 0.00003 0.00009 0.00012 -3.13719 D81 0.00092 0.00002 0.00084 -0.00073 0.00011 0.00103 D82 -3.13943 0.00000 0.00052 -0.00074 -0.00022 -3.13965 D83 3.13373 -0.00000 0.00089 -0.00101 -0.00012 3.13361 D84 -0.00662 -0.00002 0.00058 -0.00103 -0.00045 -0.00708 D85 0.00627 -0.00004 -0.00042 -0.00088 -0.00130 0.00497 D86 -3.12546 -0.00003 -0.00110 0.00068 -0.00042 -3.12588 D87 3.13862 -0.00000 0.00053 -0.00093 -0.00040 3.13822 D88 0.00689 0.00001 -0.00014 0.00063 0.00048 0.00737 D89 -2.95298 0.00001 0.00081 -0.00074 0.00006 -2.95292 D90 0.18813 0.00002 0.00122 -0.00101 0.00022 0.18835 D91 0.19820 -0.00003 -0.00018 -0.00069 -0.00087 0.19733 D92 -2.94387 -0.00002 0.00024 -0.00095 -0.00072 -2.94458 D93 3.14070 0.00001 0.00046 -0.00032 0.00014 3.14084 D94 -0.00129 -0.00001 -0.00075 0.00085 0.00010 -0.00120 D95 -0.00254 0.00001 0.00014 0.00003 0.00017 -0.00238 D96 3.13865 -0.00001 -0.00106 0.00119 0.00013 3.13878 D97 3.14078 -0.00002 -0.00073 0.00047 -0.00026 3.14052 D98 -0.00041 0.00000 0.00048 -0.00070 -0.00022 -0.00063 D99 -0.00202 -0.00001 -0.00043 0.00049 0.00006 -0.00196 D100 3.13997 0.00001 0.00079 -0.00069 0.00010 3.14008 D101 -3.13391 0.00001 0.00017 0.00010 0.00027 -3.13364 D102 0.02058 0.00001 -0.00015 0.00070 0.00055 0.02112 D103 0.00816 0.00000 -0.00024 0.00036 0.00012 0.00828 D104 -3.12054 0.00001 -0.00057 0.00096 0.00039 -3.12015 D105 3.13572 -0.00001 -0.00009 -0.00022 -0.00031 3.13541 D106 -0.00282 -0.00001 0.00009 -0.00056 -0.00047 -0.00328 D107 -0.00635 -0.00000 0.00032 -0.00048 -0.00016 -0.00651 D108 3.13830 -0.00000 0.00050 -0.00082 -0.00031 3.13799 D109 -0.00465 0.00000 0.00004 -0.00002 0.00002 -0.00463 D110 -3.13948 0.00000 -0.00013 0.00017 0.00005 -3.13944 D111 3.12422 -0.00000 0.00036 -0.00061 -0.00025 3.12396 D112 -0.01061 -0.00000 0.00019 -0.00042 -0.00023 -0.01084 D113 0.00107 -0.00000 -0.00019 0.00024 0.00006 0.00113 D114 -3.13885 0.00000 0.00009 -0.00008 0.00001 -3.13884 D115 3.13957 0.00000 -0.00037 0.00059 0.00021 3.13978 D116 -0.00035 0.00000 -0.00010 0.00026 0.00016 -0.00019 D117 -0.00074 -0.00000 0.00009 -0.00022 -0.00012 -0.00086 D118 -3.13898 -0.00000 -0.00017 0.00006 -0.00011 -3.13909 D119 3.13412 -0.00000 0.00026 -0.00040 -0.00014 3.13397 D120 -0.00412 -0.00000 -0.00001 -0.00013 -0.00013 -0.00426 D121 0.00252 0.00000 -0.00002 0.00011 0.00008 0.00261 D122 3.14076 0.00000 0.00024 -0.00017 0.00007 3.14084 D123 -3.14074 0.00000 -0.00030 0.00043 0.00014 -3.14060 D124 -0.00249 0.00000 -0.00003 0.00016 0.00012 -0.00237 Item Value Threshold Converged? Maximum Force 0.000692 0.000002 NO RMS Force 0.000153 0.000001 NO Maximum Displacement 0.082296 0.000006 NO RMS Displacement 0.013683 0.000004 NO Predicted change in Energy=-1.453836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760372 -1.551951 2.614823 2 9 0 -3.557002 -0.927900 1.739443 3 9 0 -6.936779 -0.985109 -1.495993 4 8 0 -0.780760 0.304585 -1.218402 5 7 0 -2.204930 2.005140 0.783915 6 7 0 1.569215 -1.036766 0.239696 7 7 0 -1.992032 2.743253 -0.324947 8 7 0 -3.831790 3.466296 0.758723 9 7 0 8.695183 0.782829 -1.734447 10 6 0 -1.506121 -0.180264 -0.113915 11 6 0 -0.867795 -1.538015 0.295593 12 6 0 -1.389661 0.834313 1.049001 13 6 0 -2.975091 -0.398198 -0.489247 14 6 0 -0.786692 -2.493491 -0.897409 15 6 0 0.499510 -1.350031 0.901953 16 6 0 -3.934590 -0.766064 0.452166 17 6 0 -3.417613 -0.236494 -1.802774 18 6 0 2.669891 -0.933170 1.066774 19 6 0 -5.269841 -0.969461 0.150131 20 6 0 -4.749116 -0.431145 -2.159553 21 6 0 -3.309784 2.438940 1.408626 22 6 0 2.418347 -1.175241 2.389917 23 6 0 -5.649956 -0.794415 -1.171754 24 6 0 3.973966 -0.573767 0.478863 25 6 0 -2.991639 3.607889 -0.295608 26 6 0 5.159506 -0.671294 1.219759 27 6 0 4.032604 -0.125771 -0.846975 28 6 0 6.376316 -0.320981 0.656469 29 6 0 5.244838 0.225572 -1.421821 30 6 0 6.420010 0.129537 -0.668476 31 6 0 7.680084 0.491481 -1.259214 32 1 0 -1.518987 -1.967961 1.063709 33 1 0 -0.345644 1.144698 1.136565 34 1 0 -1.723276 0.408277 1.995100 35 1 0 -0.128803 -2.078539 -1.661738 36 1 0 -1.777688 -2.652394 -1.328701 37 1 0 -0.388156 -3.457877 -0.575423 38 1 0 -1.020904 1.240231 -1.337955 39 1 0 -2.691804 0.040784 -2.558124 40 1 0 -5.980782 -1.250993 0.916592 41 1 0 -5.089302 -0.306598 -3.180352 42 1 0 -3.680513 1.985907 2.317609 43 1 0 3.098207 -1.144993 3.228418 44 1 0 -3.110932 4.364539 -1.057645 45 1 0 5.138334 -1.034757 2.241279 46 1 0 3.114911 -0.054478 -1.418740 47 1 0 7.291405 -0.399755 1.232317 48 1 0 5.286883 0.574420 -2.447449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449208 0.000000 3 F 8.744499 4.679125 0.000000 4 O 4.529396 4.239739 6.295787 0.000000 5 N 4.979773 3.368064 6.044002 2.988213 0.000000 6 N 2.561420 5.342208 8.681429 3.073703 4.877861 7 N 5.887849 4.493129 6.302583 2.865754 1.348967 8 N 7.050949 4.510686 5.877049 4.818115 2.186844 9 N 9.344975 12.849534 15.733425 9.502026 11.253828 10 C 3.803226 2.863566 5.661269 1.407522 2.463823 11 C 2.833717 3.112681 6.352012 2.386405 3.818420 12 C 3.573332 2.877407 6.368501 2.406759 1.451126 13 C 4.992002 2.363528 4.129525 2.416745 2.826680 14 C 3.951668 4.132636 6.360588 2.816433 5.007586 15 C 1.744347 4.163518 7.821874 2.978716 4.311044 16 C 5.228516 1.351238 3.585588 3.726088 3.283496 17 C 6.221025 3.611755 3.610964 2.754497 3.631319 18 C 2.534879 6.263123 9.942765 4.319845 5.698908 19 C 6.540449 2.336976 2.342787 4.862914 4.317825 20 C 7.375997 4.107319 2.352245 4.144263 4.590465 21 C 5.826517 3.392074 5.772003 4.225247 1.341324 22 C 1.715043 6.015737 10.131871 5.044217 5.836844 23 C 7.483604 3.587943 1.340674 4.991898 4.850809 24 C 3.980749 7.643949 11.095657 5.124415 6.702431 25 C 7.012286 5.003444 6.172576 4.080607 2.086405 26 C 4.698313 8.735756 12.401366 6.494900 7.847813 27 C 4.972479 8.058232 11.022116 4.846817 6.790244 28 C 6.073654 10.010595 13.502320 7.424972 8.891843 29 C 6.290034 9.423189 12.241856 6.029548 7.970645 30 C 6.755661 10.317801 13.428739 7.223859 8.945217 31 C 8.189395 11.716599 14.693163 8.463006 10.206813 32 H 2.788278 2.385760 6.072112 3.304160 4.041575 33 H 3.268094 3.869361 7.410095 2.537909 2.078862 34 H 3.224137 2.283262 6.427276 3.350475 2.061294 35 H 4.399649 4.964328 6.897216 2.510154 5.193068 36 H 4.817064 3.943772 5.424393 3.122460 5.132085 37 H 3.889645 4.669151 7.060205 3.837145 5.915490 38 H 5.156906 4.539049 6.322554 0.973342 2.547417 39 H 6.419790 4.489543 4.494484 2.348731 3.907040 40 H 6.958284 2.579957 2.608677 5.832517 4.987691 41 H 8.327884 5.190215 2.590484 4.773503 5.420253 42 H 5.685617 2.973180 5.828702 4.872246 2.128364 43 H 2.451037 6.823194 11.092635 6.076336 6.634922 44 H 7.967363 6.002716 6.591509 4.683885 3.127131 45 H 4.424203 8.710461 12.640333 6.985621 8.080124 46 H 4.904682 7.433129 10.094974 3.917309 6.115098 47 H 6.774457 10.873088 14.499225 8.465338 9.806373 48 H 7.115993 9.899562 12.359422 6.196746 8.283473 6 7 8 9 10 6 N 0.000000 7 N 5.223968 0.000000 8 N 7.051086 2.254294 0.000000 9 N 7.614958 10.956574 13.051511 0.000000 10 C 3.211903 2.971127 4.412215 10.374018 0.000000 11 C 2.488652 4.469702 5.834629 10.047781 1.555199 12 C 3.593168 2.427887 3.602165 10.462041 1.547677 13 C 4.646487 3.295772 4.150383 11.795788 1.531745 14 C 2.994220 5.404076 6.894523 10.066819 2.546067 15 C 1.296529 4.946518 6.479019 8.869540 2.534344 16 C 5.514552 4.085675 4.244693 12.910906 2.561459 17 C 5.447988 3.618721 4.521445 12.155802 2.551316 18 C 1.380681 6.098074 7.856339 6.862625 4.404539 19 C 6.839974 4.975337 4.702587 14.200143 3.854627 20 C 6.785608 4.587384 4.954581 13.505688 3.842473 21 C 6.103405 2.198717 1.322999 12.519618 3.525842 22 C 2.315956 6.494345 7.954173 7.761642 4.760315 23 C 7.359847 5.158738 5.018578 14.442553 4.320599 24 C 2.460569 6.873272 8.793763 5.387854 5.526082 25 C 6.531520 1.321995 1.355550 12.109212 4.073068 26 C 3.739557 8.074017 9.908361 4.831440 6.815451 27 C 2.842368 6.693284 8.793743 4.832473 5.587291 28 C 4.877938 8.965599 10.888497 3.508848 7.921244 29 C 4.226623 7.740422 9.881409 3.509009 6.888452 30 C 5.071021 8.815440 10.875213 2.596053 7.951545 31 C 6.474951 9.974625 12.060051 1.158082 9.281665 32 H 3.329131 4.934337 5.913817 10.941928 2.140753 33 H 3.038065 2.720660 4.205449 9.492639 2.160077 34 H 4.001261 3.302569 3.914837 11.072221 2.200337 35 H 2.753908 5.339317 7.093373 9.276607 2.810019 36 H 4.033842 5.492401 6.783439 11.029343 2.767829 37 H 3.218307 6.410084 7.847467 10.091282 3.493649 38 H 3.792415 2.056295 4.153614 9.734925 1.936883 39 H 5.210104 3.574926 4.902568 11.440828 2.725594 40 H 7.583306 5.779753 5.186127 15.051524 4.714976 41 H 7.521018 5.200769 5.597533 13.902860 4.717858 42 H 6.404210 3.226088 2.155125 13.077630 3.915685 43 H 3.358867 7.324984 8.682640 7.724808 5.770764 44 H 7.263674 2.101750 2.150737 12.356013 4.911342 45 H 4.092060 8.467644 10.144978 5.635706 7.101118 46 H 2.470724 5.924909 8.086647 5.651565 4.803366 47 H 5.842477 9.923999 11.785419 3.488665 8.902638 48 H 4.861865 7.886156 10.089236 3.488311 7.222176 11 12 13 14 15 11 C 0.000000 12 C 2.543209 0.000000 13 C 2.521082 2.529600 0.000000 14 C 1.530609 3.902097 3.057112 0.000000 15 C 1.507492 2.891704 3.861901 2.489884 0.000000 16 C 3.166332 3.064976 1.393637 3.835964 4.494950 17 C 3.549462 3.659486 1.395466 3.582662 4.888698 18 C 3.670937 4.427672 5.879900 4.270900 2.216189 19 C 4.440994 4.372341 2.449699 4.849601 5.830565 20 C 4.724146 4.814783 2.436836 4.641883 6.145344 21 C 4.797742 2.528048 3.429766 6.001055 5.396642 22 C 3.913633 4.509688 6.162999 4.776670 2.434445 23 C 5.057185 5.072930 2.788854 5.158823 6.513441 24 C 4.940244 5.574608 7.018366 5.314446 3.585169 25 C 5.598264 3.473763 4.010798 6.515427 6.180878 26 C 6.159029 6.722173 8.316667 6.569633 4.719877 27 C 5.226261 5.823869 7.022106 5.369754 4.127992 28 C 7.354492 7.861247 9.421648 7.644804 5.971269 29 C 6.589691 7.105780 8.296145 6.636842 5.513673 30 C 7.538054 8.027291 9.411618 7.672630 6.301403 31 C 8.922024 9.365131 10.719940 8.984835 7.721557 32 H 1.094947 2.805296 2.645009 2.158338 2.117152 33 H 2.859515 1.092694 3.455110 4.191419 2.644429 34 H 2.721806 1.089913 2.896451 4.202863 3.037663 35 H 2.160884 4.174036 3.507083 1.090505 2.738250 36 H 2.169810 4.238061 2.686979 1.092399 3.443487 37 H 2.162081 4.697304 4.007655 1.092039 2.722794 38 H 3.226541 2.449145 2.687675 3.766910 3.746772 39 H 3.736752 3.916199 2.133824 3.579102 4.908257 40 H 5.158552 5.044246 3.426051 5.640298 6.481065 41 H 5.605328 5.733798 3.423496 5.339174 6.999199 42 H 4.941453 2.860688 3.749669 6.227001 5.532193 43 H 4.948241 5.367352 7.159866 5.825232 3.493952 44 H 6.457791 4.456818 4.798457 7.242951 7.037871 45 H 6.333446 6.894177 8.584209 6.861866 4.838582 46 H 4.582768 5.212568 6.170107 4.630667 3.728859 47 H 8.291298 8.770259 10.409837 8.612498 6.866003 48 H 7.061637 7.541151 8.546388 6.978755 6.151499 16 17 18 19 20 16 C 0.000000 17 C 2.373281 0.000000 18 C 6.635122 6.765898 0.000000 19 C 1.384013 2.789593 7.992553 0.000000 20 C 2.756211 1.392149 8.105732 2.428082 0.000000 21 C 3.402535 4.181227 6.873464 4.128296 4.800101 22 C 6.654480 7.246953 1.368423 8.010445 8.521964 23 C 2.362287 2.385962 8.616851 1.386545 1.385361 24 C 7.910939 7.743066 1.474931 9.258111 9.114480 25 C 4.536495 4.151179 7.384458 5.132351 4.782972 26 C 9.126925 9.104490 2.508020 10.488293 10.471782 27 C 8.097773 7.512094 2.484213 9.393696 8.884522 28 C 10.322530 10.098320 3.778983 11.675183 11.476818 29 C 9.421097 8.683127 3.763793 10.698487 10.042642 30 C 10.453501 9.909563 4.266595 11.769900 11.282156 31 C 11.807239 11.134823 5.704549 13.108057 12.495873 32 H 2.766529 3.849609 4.314800 3.987548 4.815076 33 H 4.123099 4.470392 3.662766 5.448894 5.721734 34 H 2.941026 4.208368 4.686276 4.228499 5.207829 35 H 4.546999 3.772173 4.073002 5.562661 4.930417 36 H 3.373715 2.958153 5.336197 4.149016 3.801795 37 H 4.569354 4.589261 4.292157 5.527160 5.539725 38 H 3.964759 2.853242 4.912063 5.015038 4.167504 39 H 3.355200 1.083622 6.544940 3.873179 2.148047 40 H 2.153543 3.872208 8.657812 1.082663 3.413476 41 H 3.839226 2.167297 8.867680 3.400602 1.083175 42 H 3.334332 4.688895 7.100228 3.994762 5.198945 43 H 7.570429 8.282160 2.213826 8.918009 9.545694 44 H 5.411195 4.671057 8.123841 5.879726 5.186177 45 H 9.251544 9.497148 2.735506 10.616368 10.839434 46 H 7.328172 6.546334 2.673559 8.579197 7.907819 47 H 11.259031 11.132003 4.655139 12.620642 12.509193 48 H 9.759110 8.765925 4.633707 10.980684 10.090358 21 22 23 24 25 21 C 0.000000 22 C 6.843735 0.000000 23 C 4.752825 8.827686 0.000000 24 C 7.936869 2.536504 9.766939 0.000000 25 C 2.090951 7.704435 5.216758 8.161232 0.000000 26 C 9.024306 3.022778 11.071538 1.401407 9.330000 27 C 8.097910 3.766256 9.711053 1.400709 7.973971 28 C 10.099676 4.404557 12.173650 2.422133 10.202992 29 C 9.278577 4.947795 10.945294 2.422118 8.974852 30 C 10.213550 5.202838 12.115736 2.791801 10.040772 31 C 11.475503 6.616646 13.392204 4.229772 11.159131 32 H 4.769350 4.229637 4.841427 5.697224 5.925079 33 H 3.245798 3.820033 6.101166 4.695181 3.888408 34 H 2.642830 4.451566 5.185967 5.976785 4.134442 35 H 6.320870 4.870301 5.689656 4.866131 6.511344 36 H 5.980130 5.798001 4.297811 6.377265 6.460039 37 H 6.873486 4.677620 5.927578 5.334578 7.535348 38 H 3.770887 5.617826 5.059203 5.616061 3.252090 39 H 4.676340 7.216333 3.371979 7.350745 4.234752 40 H 4.581695 8.527707 2.163122 9.987354 5.832079 41 H 5.635901 9.388675 2.141673 9.777733 5.295767 42 H 1.081170 6.869801 4.876940 8.277921 3.151869 43 H 7.564295 1.079911 9.798712 2.941650 8.490870 44 H 3.135278 8.552647 5.751041 8.771745 1.080486 45 H 9.172272 2.727666 11.317851 2.162030 9.699815 46 H 7.449016 4.030778 8.799512 2.146749 7.208627 47 H 10.976087 5.068344 13.168680 3.406372 11.141667 48 H 9.604605 5.889815 11.095745 3.406668 9.075587 26 27 28 29 30 26 C 0.000000 27 C 2.416380 0.000000 28 C 1.385872 2.791314 0.000000 29 C 2.790984 1.386867 2.428631 0.000000 30 C 2.407412 2.407644 1.400127 1.399206 0.000000 31 C 3.721648 3.722237 2.455554 2.455111 1.437971 32 H 6.804996 6.153417 8.075531 7.532515 8.392118 33 H 5.797536 4.971678 6.896626 6.216399 7.075507 34 H 7.009944 6.441487 8.241793 7.762947 8.572365 35 H 6.184624 4.668453 7.125986 5.851710 6.982057 36 H 7.651410 6.354163 8.710005 7.589944 8.682010 37 H 6.462529 5.542544 7.557497 6.783422 7.696059 38 H 6.956529 5.257848 7.818822 6.347920 7.553081 39 H 8.741997 6.940709 9.627839 8.019702 9.306116 40 H 11.159479 10.229575 12.394775 11.561270 12.577676 41 H 11.159393 9.417352 12.090567 10.496194 11.788299 42 H 9.295802 8.600346 10.450882 9.835853 10.695017 43 H 2.916857 4.303573 4.247343 5.301999 5.276797 44 H 9.947177 8.440224 10.719150 9.331804 10.436740 45 H 1.084462 3.403852 2.133940 3.875316 3.385993 46 H 3.394481 1.083586 3.874826 2.148262 3.394177 47 H 2.149159 3.875345 1.084063 3.409386 2.156964 48 H 3.875105 2.150581 3.409240 1.084148 2.155607 31 32 33 34 35 31 C 0.000000 32 H 9.801415 0.000000 33 H 8.401116 3.327265 0.000000 34 H 9.950912 2.560416 1.782490 0.000000 35 H 8.230780 3.061520 4.273965 4.700964 0.000000 36 H 9.966857 2.501800 4.748283 4.518664 1.777370 37 H 9.008968 2.487043 4.910846 4.830868 1.774801 38 H 8.733499 4.038387 2.566778 3.506384 3.451798 39 H 10.462617 4.304443 4.513737 4.669577 3.444417 40 H 13.942367 4.521427 6.127194 4.694967 6.448121 41 H 12.937732 5.789588 6.576042 6.215021 5.482017 42 H 12.003755 4.677342 3.636461 2.534503 6.705935 43 H 6.618949 5.165435 4.634506 5.213484 5.932851 44 H 11.466788 6.865493 4.777944 5.186218 7.125397 45 H 4.587303 6.824768 6.003701 7.016027 6.638205 46 H 4.600470 5.594370 4.465763 5.939402 3.831129 47 H 2.674528 8.950458 7.792240 9.082908 8.139617 48 H 2.673236 8.069188 6.700428 8.300974 6.081545 36 37 38 39 40 36 H 0.000000 37 H 1.773988 0.000000 38 H 3.965518 4.801463 0.000000 39 H 3.098434 4.634493 2.391525 0.000000 40 H 4.967017 6.194667 5.990790 4.955776 0.000000 41 H 4.460735 6.230329 4.726412 2.501168 4.297856 42 H 6.199205 6.988850 4.581779 5.341706 4.210891 43 H 6.842071 5.654499 6.596069 8.271297 9.369301 44 H 7.147612 8.296761 3.769363 4.595864 6.608166 45 H 7.949395 6.659385 7.478148 9.246735 11.199834 46 H 5.540289 4.956389 4.334485 5.918210 9.466628 47 H 9.689254 8.461424 8.853831 10.687655 13.303203 48 H 7.846789 7.209020 6.439135 7.997278 11.899965 41 42 43 44 45 41 H 0.000000 42 H 6.121097 0.000000 43 H 10.431229 7.522177 0.000000 44 H 5.499032 4.168292 9.342306 0.000000 45 H 11.598657 9.322140 2.269078 10.396427 0.000000 46 H 8.394996 8.018807 4.773424 7.643247 4.295454 47 H 13.143904 11.280613 4.703479 11.668377 2.461086 48 H 10.439280 10.252427 6.321562 9.317717 4.959404 46 47 48 46 H 0.000000 47 H 4.958872 0.000000 48 H 2.484194 4.302069 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892356 0.0617596 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6581148024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000034 0.001045 -0.000637 Rot= 1.000000 -0.000006 0.000031 0.000052 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3253 569. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2632 2174. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88274834 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 -0.000029122 -0.000033213 -0.000001904 2 9 0.000019160 0.000005868 0.000093596 3 9 0.000140602 0.000037839 0.000049108 4 8 -0.000056521 0.000177128 0.000013709 5 7 0.000099334 -0.000098863 0.000118975 6 7 -0.000080289 -0.000099313 0.000139189 7 7 -0.000148576 0.000007667 -0.000040272 8 7 0.000347804 -0.000215150 -0.000021437 9 7 -0.000057949 -0.000005094 -0.000007009 10 6 0.000017867 0.000086184 -0.000041864 11 6 0.000014997 -0.000102507 0.000009313 12 6 -0.000038529 0.000065870 0.000092508 13 6 -0.000041528 0.000025146 -0.000012895 14 6 -0.000017973 -0.000118264 -0.000087850 15 6 -0.000031717 0.000118189 -0.000037090 16 6 -0.000093921 -0.000009732 -0.000078727 17 6 -0.000057397 0.000022040 -0.000063150 18 6 -0.000034105 0.000002824 0.000043569 19 6 0.000127249 0.000016353 0.000087441 20 6 0.000063571 -0.000014890 0.000035018 21 6 -0.000196094 -0.000135540 0.000198759 22 6 0.000075281 0.000041007 -0.000005777 23 6 -0.000215439 -0.000048911 -0.000127872 24 6 0.000094005 -0.000059914 0.000069289 25 6 -0.000014317 0.000285249 -0.000258777 26 6 0.000072170 0.000033914 -0.000023264 27 6 0.000027612 0.000086802 -0.000220525 28 6 -0.000109626 -0.000054687 0.000101929 29 6 -0.000065086 -0.000042638 0.000090506 30 6 0.000018546 0.000048150 -0.000146603 31 6 0.000050577 0.000001995 0.000048576 32 1 -0.000005509 0.000004326 0.000019340 33 1 0.000027791 -0.000016050 -0.000009684 34 1 0.000011356 0.000000034 -0.000013660 35 1 0.000010303 0.000019385 0.000017896 36 1 0.000045897 -0.000029013 0.000006864 37 1 0.000003551 0.000010125 -0.000021222 38 1 -0.000042169 -0.000028480 -0.000050209 39 1 0.000035897 0.000029598 0.000031086 40 1 -0.000021793 -0.000003895 -0.000003316 41 1 -0.000022250 0.000002273 -0.000010183 42 1 -0.000002671 -0.000026589 0.000021516 43 1 0.000042153 -0.000005371 -0.000010540 44 1 0.000010024 0.000021150 -0.000026709 45 1 -0.000012096 -0.000010601 0.000027539 46 1 0.000012373 -0.000005608 0.000029017 47 1 0.000021869 -0.000001555 0.000007795 48 1 0.000004687 0.000016762 -0.000031996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347804 RMS 0.000081481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331798 RMS 0.000055959 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.35D-05 DEPred=-1.45D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 5.5526D-01 1.2685D-01 Trust test= 9.30D-01 RLast= 4.23D-02 DXMaxT set to 3.30D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00303 0.00370 0.00594 0.00675 0.00904 Eigenvalues --- 0.00987 0.01096 0.01263 0.01474 0.01514 Eigenvalues --- 0.01581 0.01682 0.01727 0.01739 0.01788 Eigenvalues --- 0.02001 0.02091 0.02103 0.02149 0.02154 Eigenvalues --- 0.02178 0.02184 0.02187 0.02192 0.02204 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02276 0.02287 0.02353 0.02414 0.02497 Eigenvalues --- 0.02559 0.02595 0.02714 0.03938 0.04830 Eigenvalues --- 0.05003 0.05444 0.05585 0.05648 0.05716 Eigenvalues --- 0.05997 0.06573 0.07437 0.09136 0.12629 Eigenvalues --- 0.14358 0.15891 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16044 0.16130 0.16853 Eigenvalues --- 0.17226 0.18615 0.19973 0.21831 0.22249 Eigenvalues --- 0.22482 0.22556 0.23276 0.23515 0.23780 Eigenvalues --- 0.24059 0.24486 0.24608 0.24828 0.24986 Eigenvalues --- 0.25000 0.25000 0.25000 0.25155 0.26396 Eigenvalues --- 0.27810 0.28131 0.28861 0.29189 0.29652 Eigenvalues --- 0.30294 0.31858 0.32753 0.33297 0.34257 Eigenvalues --- 0.34457 0.34567 0.34601 0.34841 0.35242 Eigenvalues --- 0.35353 0.35472 0.35481 0.35499 0.35550 Eigenvalues --- 0.35619 0.35702 0.35847 0.35994 0.36070 Eigenvalues --- 0.36369 0.38889 0.39760 0.41884 0.42488 Eigenvalues --- 0.42956 0.43574 0.44657 0.45635 0.46352 Eigenvalues --- 0.46634 0.46912 0.47183 0.47515 0.47589 Eigenvalues --- 0.47918 0.48118 0.48425 0.49316 0.52148 Eigenvalues --- 0.52826 0.53388 0.54924 0.56695 0.60192 Eigenvalues --- 0.61947 0.65269 1.29235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.96621476D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62125 0.24456 0.11775 0.00239 -0.04071 RFO-DIIS coefs: 0.05476 Iteration 1 RMS(Cart)= 0.00555337 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29634 0.00004 0.00027 -0.00004 0.00023 3.29657 R2 3.24096 0.00009 -0.00000 0.00035 0.00035 3.24131 R3 2.55347 0.00009 0.00008 0.00016 0.00024 2.55371 R4 2.53351 -0.00015 -0.00012 -0.00024 -0.00036 2.53315 R5 2.65983 0.00003 -0.00025 0.00020 -0.00006 2.65977 R6 1.83935 -0.00001 -0.00002 0.00002 -0.00000 1.83935 R7 2.54918 0.00021 -0.00013 0.00042 0.00029 2.54946 R8 2.74223 -0.00017 -0.00017 -0.00017 -0.00033 2.74190 R9 2.53474 -0.00003 0.00017 -0.00011 0.00006 2.53480 R10 2.45008 -0.00010 -0.00008 -0.00019 -0.00027 2.44981 R11 2.60911 0.00002 0.00006 -0.00012 -0.00006 2.60905 R12 2.49821 -0.00005 0.00000 -0.00004 -0.00003 2.49817 R13 2.50011 0.00001 -0.00018 0.00004 -0.00015 2.49996 R14 2.56162 0.00005 0.00005 -0.00009 -0.00005 2.56157 R15 2.18846 -0.00005 0.00002 -0.00009 -0.00007 2.18839 R16 2.93890 0.00020 0.00002 0.00056 0.00059 2.93949 R17 2.92469 -0.00004 -0.00011 0.00006 -0.00005 2.92464 R18 2.89458 0.00005 0.00033 -0.00034 -0.00000 2.89458 R19 2.89243 0.00014 0.00009 0.00017 0.00027 2.89270 R20 2.84875 0.00004 -0.00010 0.00018 0.00008 2.84882 R21 2.06915 0.00002 -0.00011 0.00025 0.00013 2.06928 R22 2.06489 0.00002 0.00003 0.00002 0.00005 2.06494 R23 2.05964 -0.00002 -0.00004 0.00004 -0.00000 2.05964 R24 2.63359 0.00002 0.00011 -0.00018 -0.00007 2.63352 R25 2.63705 0.00002 0.00013 -0.00015 -0.00002 2.63703 R26 2.06076 -0.00000 0.00006 -0.00010 -0.00004 2.06071 R27 2.06434 -0.00004 -0.00007 0.00003 -0.00004 2.06429 R28 2.06365 -0.00001 -0.00002 0.00000 -0.00001 2.06364 R29 2.61541 -0.00006 -0.00002 -0.00009 -0.00011 2.61529 R30 2.63078 -0.00001 -0.00008 0.00005 -0.00004 2.63074 R31 2.04775 0.00001 -0.00002 0.00005 0.00003 2.04778 R32 2.58594 -0.00005 -0.00003 -0.00005 -0.00008 2.58587 R33 2.78722 0.00007 0.00000 0.00011 0.00011 2.78733 R34 2.62019 0.00008 0.00001 0.00013 0.00014 2.62033 R35 2.04594 0.00001 0.00002 -0.00001 0.00001 2.04595 R36 2.61795 0.00002 0.00003 0.00001 0.00004 2.61799 R37 2.04690 0.00002 0.00003 -0.00000 0.00002 2.04693 R38 2.04311 0.00003 -0.00002 0.00008 0.00006 2.04318 R39 2.04074 0.00002 0.00002 -0.00000 0.00001 2.04075 R40 2.64828 -0.00001 0.00002 -0.00012 -0.00011 2.64817 R41 2.64696 0.00014 0.00009 0.00005 0.00014 2.64710 R42 2.04182 0.00004 -0.00004 0.00011 0.00007 2.04189 R43 2.61892 -0.00009 -0.00000 -0.00013 -0.00013 2.61879 R44 2.04934 0.00003 -0.00002 0.00012 0.00010 2.04944 R45 2.62080 -0.00007 -0.00006 -0.00003 -0.00009 2.62071 R46 2.04768 -0.00003 -0.00002 0.00000 -0.00002 2.04766 R47 2.64586 0.00010 0.00005 0.00004 0.00008 2.64594 R48 2.04858 0.00002 0.00001 0.00005 0.00005 2.04864 R49 2.64412 0.00001 0.00004 -0.00008 -0.00004 2.64407 R50 2.04874 0.00003 0.00001 0.00006 0.00007 2.04882 R51 2.71737 -0.00003 -0.00006 0.00008 0.00002 2.71739 A1 1.56117 0.00003 -0.00010 0.00013 0.00003 1.56120 A2 1.87587 0.00002 -0.00010 0.00039 0.00030 1.87617 A3 2.09783 -0.00005 -0.00024 0.00019 -0.00005 2.09778 A4 1.91334 0.00004 0.00008 -0.00012 -0.00005 1.91329 A5 2.26352 0.00001 0.00013 -0.00009 0.00004 2.26356 A6 1.94967 0.00010 -0.00001 0.00038 0.00037 1.95004 A7 1.79291 0.00012 -0.00033 0.00084 0.00051 1.79342 A8 1.79122 0.00033 -0.00036 0.00137 0.00101 1.79223 A9 1.87113 0.00013 -0.00046 0.00138 0.00092 1.87205 A10 1.90184 -0.00003 -0.00030 0.00022 -0.00008 1.90176 A11 1.92939 -0.00008 0.00001 -0.00023 -0.00022 1.92916 A12 1.92152 -0.00012 -0.00016 -0.00023 -0.00038 1.92114 A13 1.91127 0.00003 0.00064 -0.00081 -0.00017 1.91110 A14 1.92789 0.00007 0.00025 -0.00029 -0.00004 1.92785 A15 1.94068 0.00012 0.00011 0.00027 0.00039 1.94106 A16 1.94908 -0.00006 -0.00046 0.00040 -0.00006 1.94902 A17 1.85816 -0.00004 0.00012 -0.00041 -0.00029 1.85787 A18 1.92122 -0.00003 -0.00017 0.00014 -0.00003 1.92119 A19 1.91046 -0.00000 0.00040 -0.00013 0.00027 1.91074 A20 1.88201 0.00000 0.00002 -0.00032 -0.00031 1.88171 A21 1.92771 -0.00014 -0.00021 0.00000 -0.00021 1.92750 A22 1.89889 0.00004 -0.00010 0.00026 0.00017 1.89906 A23 1.87758 0.00006 0.00023 -0.00003 0.00019 1.87777 A24 1.89475 0.00001 -0.00004 -0.00029 -0.00032 1.89443 A25 1.95300 0.00004 0.00010 -0.00003 0.00008 1.95308 A26 1.91127 -0.00002 0.00001 0.00010 0.00011 1.91137 A27 2.13211 0.00001 0.00046 -0.00045 0.00001 2.13212 A28 2.11563 -0.00003 -0.00029 0.00022 -0.00007 2.11556 A29 2.03544 0.00002 -0.00017 0.00024 0.00007 2.03551 A30 1.91849 -0.00005 -0.00001 -0.00052 -0.00053 1.91796 A31 1.92886 0.00005 0.00009 0.00014 0.00024 1.92910 A32 1.91856 0.00001 -0.00003 0.00014 0.00010 1.91867 A33 1.90278 0.00001 0.00001 0.00018 0.00018 1.90296 A34 1.89919 0.00000 -0.00004 0.00002 -0.00001 1.89918 A35 1.89549 -0.00003 -0.00002 0.00004 0.00001 1.89551 A36 1.98904 -0.00008 0.00002 -0.00027 -0.00024 1.98880 A37 2.11318 0.00008 -0.00005 0.00037 0.00033 2.11351 A38 2.18096 -0.00000 0.00002 -0.00011 -0.00009 2.18087 A39 2.07460 0.00001 0.00026 -0.00031 -0.00005 2.07454 A40 2.04867 -0.00000 -0.00033 0.00042 0.00009 2.04876 A41 2.15989 -0.00001 0.00007 -0.00011 -0.00003 2.15985 A42 2.12743 -0.00001 0.00009 -0.00014 -0.00006 2.12737 A43 2.06392 -0.00005 -0.00012 -0.00028 -0.00040 2.06352 A44 2.09181 0.00005 0.00003 0.00042 0.00046 2.09226 A45 2.00358 -0.00001 -0.00001 -0.00006 -0.00007 2.00351 A46 2.07642 0.00003 -0.00002 -0.00003 -0.00005 2.07638 A47 2.20315 -0.00002 0.00002 0.00010 0.00013 2.20328 A48 2.04203 0.00002 0.00005 0.00005 0.00009 2.04213 A49 2.11442 0.00001 0.00002 0.00007 0.00009 2.11451 A50 2.12673 -0.00003 -0.00007 -0.00012 -0.00018 2.12654 A51 2.06674 0.00001 0.00005 0.00005 0.00009 2.06683 A52 2.12448 0.00001 0.00005 0.00008 0.00013 2.12461 A53 2.09197 -0.00002 -0.00010 -0.00012 -0.00022 2.09174 A54 1.92555 -0.00022 0.00016 -0.00073 -0.00057 1.92497 A55 2.13945 0.00010 -0.00013 0.00035 0.00023 2.13967 A56 2.21817 0.00012 -0.00004 0.00038 0.00034 2.21851 A57 1.92129 -0.00005 0.00009 -0.00018 -0.00009 1.92119 A58 2.10939 0.00006 0.00001 0.00030 0.00031 2.10970 A59 2.25246 -0.00001 -0.00010 -0.00011 -0.00021 2.25224 A60 2.06661 -0.00000 0.00006 -0.00003 0.00003 2.06664 A61 2.08173 0.00002 0.00002 0.00011 0.00013 2.08186 A62 2.13485 -0.00002 -0.00008 -0.00008 -0.00016 2.13468 A63 2.11797 -0.00005 -0.00004 0.00003 -0.00000 2.11797 A64 2.08546 0.00002 -0.00003 -0.00006 -0.00008 2.08538 A65 2.07975 0.00003 0.00006 0.00003 0.00009 2.07984 A66 2.00158 -0.00028 0.00044 -0.00136 -0.00092 2.00067 A67 2.12450 0.00012 -0.00022 0.00063 0.00041 2.12492 A68 2.15708 0.00016 -0.00022 0.00073 0.00051 2.15759 A69 2.10632 -0.00002 -0.00004 -0.00001 -0.00004 2.10628 A70 2.09995 -0.00000 0.00001 -0.00011 -0.00011 2.09984 A71 2.07684 0.00002 0.00003 0.00012 0.00015 2.07699 A72 2.10593 -0.00003 -0.00003 -0.00014 -0.00017 2.10576 A73 2.07721 -0.00000 -0.00004 -0.00017 -0.00021 2.07700 A74 2.10004 0.00004 0.00007 0.00031 0.00038 2.10043 A75 2.08675 0.00001 -0.00003 0.00014 0.00010 2.08685 A76 2.10236 -0.00000 0.00002 0.00009 0.00011 2.10247 A77 2.09406 -0.00001 0.00001 -0.00023 -0.00021 2.09385 A78 2.08699 0.00001 -0.00003 0.00022 0.00019 2.08718 A79 2.10312 0.00000 0.00003 0.00000 0.00004 2.10315 A80 2.09308 -0.00001 -0.00000 -0.00022 -0.00022 2.09286 A81 2.10061 0.00000 0.00007 -0.00023 -0.00017 2.10044 A82 2.09104 -0.00002 -0.00006 0.00006 -0.00000 2.09104 A83 2.09153 0.00002 -0.00000 0.00017 0.00017 2.09170 A84 3.14106 0.00007 0.00034 0.00232 0.00266 3.14372 A85 3.14160 0.00000 0.00003 0.00007 0.00010 3.14170 D1 0.00576 0.00002 0.00041 0.00023 0.00064 0.00640 D2 -3.13830 -0.00001 0.00017 -0.00036 -0.00019 -3.13850 D3 -0.00578 -0.00002 -0.00063 0.00024 -0.00039 -0.00617 D4 3.12610 0.00000 -0.00020 0.00027 0.00007 3.12616 D5 -2.89685 0.00001 0.00219 -0.00296 -0.00077 -2.89762 D6 -0.81766 -0.00008 0.00157 -0.00233 -0.00075 -0.81841 D7 1.30414 -0.00006 0.00169 -0.00268 -0.00100 1.30314 D8 3.02824 0.00003 0.00059 -0.00014 0.00045 3.02869 D9 0.01327 0.00004 0.00085 0.00005 0.00090 0.01418 D10 -1.02149 0.00003 0.00009 0.00036 0.00046 -1.02103 D11 1.05659 -0.00002 -0.00014 0.00018 0.00004 1.05663 D12 3.12560 0.00002 -0.00005 0.00042 0.00037 3.12597 D13 1.96490 0.00001 -0.00024 0.00014 -0.00010 1.96480 D14 -2.24020 -0.00003 -0.00047 -0.00004 -0.00051 -2.24072 D15 -0.17120 0.00000 -0.00039 0.00020 -0.00019 -0.17139 D16 -0.01901 -0.00005 -0.00097 -0.00002 -0.00099 -0.02000 D17 3.12947 -0.00002 -0.00012 -0.00050 -0.00061 3.12886 D18 -3.01828 -0.00002 -0.00064 0.00016 -0.00048 -3.01876 D19 0.13021 0.00001 0.00022 -0.00031 -0.00010 0.13011 D20 -0.00397 -0.00001 -0.00006 -0.00063 -0.00069 -0.00466 D21 3.14021 0.00001 0.00020 -0.00002 0.00018 3.14039 D22 -0.00068 0.00000 -0.00046 0.00083 0.00038 -0.00031 D23 -3.13458 -0.00000 0.00007 -0.00003 0.00004 -3.13455 D24 -0.00363 -0.00002 -0.00049 -0.00005 -0.00053 -0.00416 D25 3.13253 -0.00002 -0.00019 -0.00015 -0.00035 3.13219 D26 0.01548 0.00003 0.00062 0.00001 0.00062 0.01611 D27 -3.13339 0.00000 -0.00029 0.00051 0.00022 -3.13317 D28 -0.00728 -0.00000 -0.00007 0.00002 -0.00004 -0.00732 D29 3.13986 -0.00001 -0.00037 0.00013 -0.00023 3.13963 D30 -0.93226 0.00003 0.00504 0.00029 0.00533 -0.92693 D31 1.22126 0.00003 0.00458 0.00096 0.00553 1.22679 D32 -3.01194 -0.00002 0.00442 0.00054 0.00496 -3.00698 D33 -2.99872 0.00005 0.00576 -0.00066 0.00510 -2.99362 D34 -0.84520 0.00006 0.00529 0.00001 0.00530 -0.83990 D35 1.20478 0.00001 0.00514 -0.00041 0.00473 1.20951 D36 1.16155 0.00003 0.00514 0.00037 0.00551 1.16706 D37 -2.96812 0.00003 0.00467 0.00104 0.00571 -2.96241 D38 -0.91813 -0.00002 0.00452 0.00062 0.00514 -0.91300 D39 1.29029 -0.00007 -0.00059 -0.00067 -0.00126 1.28904 D40 -0.79030 -0.00005 -0.00032 -0.00082 -0.00114 -0.79143 D41 -2.90166 -0.00006 -0.00038 -0.00073 -0.00110 -2.90276 D42 -2.94540 -0.00001 -0.00141 0.00100 -0.00041 -2.94582 D43 1.25719 0.00002 -0.00115 0.00085 -0.00029 1.25690 D44 -0.85418 0.00001 -0.00120 0.00094 -0.00026 -0.85443 D45 -0.83241 -0.00000 -0.00056 -0.00035 -0.00090 -0.83332 D46 -2.91301 0.00002 -0.00029 -0.00049 -0.00078 -2.91379 D47 1.25881 0.00001 -0.00034 -0.00040 -0.00075 1.25807 D48 -3.04477 0.00006 0.00083 -0.00005 0.00077 -3.04400 D49 0.09747 0.00006 0.00030 0.00065 0.00095 0.09842 D50 1.18064 -0.00007 0.00100 -0.00111 -0.00011 1.18053 D51 -1.96030 -0.00007 0.00047 -0.00040 0.00006 -1.96024 D52 -0.93843 0.00002 0.00061 -0.00012 0.00050 -0.93793 D53 2.20381 0.00002 0.00009 0.00059 0.00068 2.20448 D54 1.10677 -0.00001 -0.00068 0.00046 -0.00022 1.10655 D55 -0.99428 -0.00002 -0.00075 0.00049 -0.00026 -0.99454 D56 -3.08632 -0.00003 -0.00076 0.00026 -0.00050 -3.08682 D57 -1.06260 0.00000 -0.00006 -0.00034 -0.00040 -1.06299 D58 3.11954 -0.00001 -0.00012 -0.00032 -0.00044 3.11910 D59 1.02750 -0.00002 -0.00013 -0.00055 -0.00068 1.02682 D60 -3.12829 0.00002 -0.00022 0.00005 -0.00017 -3.12846 D61 1.05385 0.00001 -0.00028 0.00007 -0.00022 1.05363 D62 -1.03819 -0.00000 -0.00029 -0.00016 -0.00045 -1.03865 D63 1.86443 -0.00006 0.00030 -0.00177 -0.00147 1.86296 D64 -1.27992 -0.00009 0.00003 -0.00242 -0.00239 -1.28231 D65 -2.25425 0.00003 0.00000 -0.00104 -0.00104 -2.25529 D66 0.88458 0.00000 -0.00027 -0.00169 -0.00196 0.88262 D67 -0.17113 0.00001 0.00040 -0.00131 -0.00090 -0.17204 D68 2.96770 -0.00001 0.00013 -0.00196 -0.00183 2.96587 D69 0.00690 0.00002 0.00012 0.00023 0.00036 0.00726 D70 3.13980 0.00000 -0.00019 0.00052 0.00033 3.14013 D71 -3.13531 0.00002 0.00063 -0.00044 0.00019 -3.13512 D72 -0.00241 0.00001 0.00031 -0.00016 0.00016 -0.00225 D73 3.14139 -0.00001 0.00019 -0.00077 -0.00058 3.14081 D74 0.00867 -0.00001 0.00033 -0.00094 -0.00061 0.00806 D75 0.00041 -0.00002 -0.00031 -0.00009 -0.00041 0.00000 D76 -3.13231 -0.00002 -0.00018 -0.00027 -0.00044 -3.13275 D77 3.13582 -0.00001 -0.00043 0.00054 0.00011 3.13593 D78 -0.00417 -0.00001 -0.00031 0.00042 0.00011 -0.00406 D79 0.00279 0.00000 -0.00012 0.00026 0.00014 0.00293 D80 -3.13719 0.00000 -0.00000 0.00014 0.00014 -3.13705 D81 0.00103 0.00001 0.00013 0.00022 0.00035 0.00138 D82 -3.13965 0.00000 0.00017 -0.00020 -0.00003 -3.13968 D83 3.13361 0.00001 -0.00001 0.00039 0.00038 3.13399 D84 -0.00708 0.00000 0.00004 -0.00003 0.00000 -0.00707 D85 0.00497 0.00001 0.00076 -0.00065 0.00010 0.00507 D86 -3.12588 -0.00001 0.00028 -0.00068 -0.00040 -3.12628 D87 3.13822 0.00002 0.00018 0.00029 0.00047 3.13869 D88 0.00737 -0.00000 -0.00029 0.00026 -0.00004 0.00734 D89 -2.95292 -0.00001 -0.00006 -0.00031 -0.00037 -2.95329 D90 0.18835 0.00000 -0.00005 0.00007 0.00002 0.18837 D91 0.19733 -0.00001 0.00053 -0.00128 -0.00075 0.19658 D92 -2.94458 -0.00000 0.00055 -0.00091 -0.00036 -2.94494 D93 3.14084 0.00001 -0.00006 0.00031 0.00025 3.14109 D94 -0.00120 -0.00001 -0.00008 -0.00012 -0.00020 -0.00140 D95 -0.00238 0.00001 -0.00018 0.00043 0.00025 -0.00213 D96 3.13878 -0.00001 -0.00020 -0.00000 -0.00021 3.13857 D97 3.14052 -0.00002 0.00006 -0.00055 -0.00049 3.14003 D98 -0.00063 0.00000 0.00008 -0.00011 -0.00003 -0.00066 D99 -0.00196 -0.00001 0.00001 -0.00013 -0.00012 -0.00208 D100 3.14008 0.00001 0.00003 0.00031 0.00034 3.14041 D101 -3.13364 0.00001 0.00002 0.00027 0.00029 -3.13335 D102 0.02112 0.00000 0.00002 0.00030 0.00032 0.02144 D103 0.00828 -0.00000 0.00000 -0.00011 -0.00010 0.00818 D104 -3.12015 -0.00001 0.00000 -0.00008 -0.00007 -3.12022 D105 3.13541 -0.00001 -0.00002 -0.00028 -0.00030 3.13510 D106 -0.00328 -0.00001 -0.00001 -0.00031 -0.00033 -0.00361 D107 -0.00651 0.00000 -0.00000 0.00009 0.00008 -0.00642 D108 3.13799 0.00000 0.00000 0.00006 0.00006 3.13805 D109 -0.00463 0.00000 0.00000 0.00009 0.00009 -0.00454 D110 -3.13944 -0.00000 0.00001 -0.00001 0.00000 -3.13944 D111 3.12396 0.00000 -0.00000 0.00006 0.00006 3.12402 D112 -0.01084 0.00000 0.00001 -0.00004 -0.00003 -0.01087 D113 0.00113 -0.00000 0.00000 -0.00005 -0.00005 0.00108 D114 -3.13884 0.00000 -0.00000 0.00004 0.00004 -3.13880 D115 3.13978 -0.00000 -0.00000 -0.00002 -0.00003 3.13975 D116 -0.00019 0.00000 -0.00001 0.00007 0.00006 -0.00013 D117 -0.00086 -0.00000 -0.00000 -0.00006 -0.00006 -0.00092 D118 -3.13909 -0.00001 0.00000 -0.00019 -0.00019 -3.13928 D119 3.13397 0.00000 -0.00001 0.00005 0.00003 3.13401 D120 -0.00426 -0.00000 -0.00001 -0.00009 -0.00009 -0.00435 D121 0.00261 0.00000 0.00000 0.00004 0.00004 0.00265 D122 3.14084 0.00000 -0.00001 0.00017 0.00017 3.14100 D123 -3.14060 -0.00000 0.00000 -0.00005 -0.00005 -3.14065 D124 -0.00237 0.00000 -0.00000 0.00008 0.00008 -0.00229 Item Value Threshold Converged? Maximum Force 0.000332 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.024924 0.000006 NO RMS Displacement 0.005554 0.000004 NO Predicted change in Energy=-2.430286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756815 -1.552938 2.611549 2 9 0 -3.551661 -0.926627 1.741704 3 9 0 -6.941893 -0.985804 -1.482804 4 8 0 -0.785513 0.304322 -1.225966 5 7 0 -2.201404 2.004937 0.780442 6 7 0 1.569279 -1.037322 0.237966 7 7 0 -1.991261 2.742409 -0.329556 8 7 0 -3.826419 3.467500 0.759079 9 7 0 8.696206 0.785038 -1.728350 10 6 0 -1.506819 -0.180776 -0.118976 11 6 0 -0.867624 -1.538871 0.289216 12 6 0 -1.386329 0.833747 1.043543 13 6 0 -2.977087 -0.398504 -0.489307 14 6 0 -0.783497 -2.492685 -0.905085 15 6 0 0.498484 -1.350462 0.898237 16 6 0 -3.933514 -0.765687 0.455439 17 6 0 -3.423809 -0.237466 -1.801483 18 6 0 2.668678 -0.933342 1.066644 19 6 0 -5.269679 -0.969222 0.157842 20 6 0 -4.756391 -0.432590 -2.153869 21 6 0 -3.304359 2.439624 1.407957 22 6 0 2.415178 -1.175491 2.389357 23 6 0 -5.654141 -0.795235 -1.163001 24 6 0 3.973606 -0.573909 0.480495 25 6 0 -2.989516 3.608496 -0.297881 26 6 0 5.157981 -0.670627 1.223252 27 6 0 4.033988 -0.126255 -0.845460 28 6 0 6.375428 -0.319994 0.661715 29 6 0 5.246977 0.225394 -1.418413 30 6 0 6.421072 0.130174 -0.663330 31 6 0 7.681934 0.492655 -1.252079 32 1 0 -1.519573 -1.970402 1.055899 33 1 0 -0.341740 1.143207 1.127837 34 1 0 -1.717478 0.408038 1.990654 35 1 0 -0.124895 -2.075398 -1.667495 36 1 0 -1.773518 -2.652433 -1.338245 37 1 0 -0.383978 -3.456952 -0.583985 38 1 0 -1.026601 1.239765 -1.345203 39 1 0 -2.700147 0.039692 -2.558960 40 1 0 -5.978265 -1.250085 0.926732 41 1 0 -5.100039 -0.308581 -3.173587 42 1 0 -3.673289 1.987094 2.317961 43 1 0 3.093982 -1.145290 3.228723 44 1 0 -3.110166 4.365147 -1.059752 45 1 0 5.135258 -1.033774 2.244911 46 1 0 3.116993 -0.055639 -1.418410 47 1 0 7.289758 -0.398093 1.238911 48 1 0 5.290586 0.574027 -2.444090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439804 0.000000 3 F 8.738162 4.679170 0.000000 4 O 4.533730 4.239560 6.295348 0.000000 5 N 4.976191 3.367682 6.044754 2.987058 0.000000 6 N 2.561221 5.338305 8.683533 3.080284 4.875209 7 N 5.886597 4.492971 6.303834 2.863852 1.349119 8 N 7.045742 4.511031 5.879127 4.815933 2.186372 9 N 9.345308 12.844505 15.739959 9.507180 11.249004 10 C 3.802976 2.863529 5.661106 1.407491 2.463482 11 C 2.834118 3.112654 6.351590 2.387442 3.818226 12 C 3.570431 2.876631 6.368476 2.406645 1.450949 13 C 4.988993 2.363568 4.129363 2.416533 2.826743 14 C 3.952518 4.137724 6.366340 2.815353 5.008000 15 C 1.744468 4.158695 7.820585 2.983152 4.308361 16 C 5.221854 1.351366 3.585468 3.725849 3.283625 17 C 6.219560 3.611850 3.610884 2.754153 3.631664 18 C 2.534926 6.256865 9.943114 4.326581 5.695005 19 C 6.532995 2.337096 2.342711 4.862570 4.318283 20 C 7.372912 4.107425 2.352189 4.143902 4.591262 21 C 5.820851 3.391782 5.772496 4.223938 1.341357 22 C 1.715227 6.007042 10.128396 5.050231 5.832372 23 C 7.478081 3.588175 1.340483 4.991646 4.851735 24 C 3.980908 7.638370 11.098303 5.131521 6.698594 25 C 7.010005 5.004323 6.175186 4.078791 2.086936 26 C 4.698521 8.728813 12.402783 6.501870 7.843167 27 C 4.972544 8.054569 11.027919 4.853635 6.787168 28 C 6.073781 10.004072 13.505307 7.431836 8.887150 29 C 6.290040 9.419634 12.249069 6.036074 7.967440 30 C 6.755849 10.312924 13.434499 7.230612 8.941269 31 C 8.189588 11.711992 14.700184 8.469582 10.202868 32 H 2.788596 2.385199 6.067619 3.304560 4.042782 33 H 3.267632 3.868415 7.410139 2.537923 2.078849 34 H 3.217618 2.282002 6.426680 3.350517 2.061282 35 H 4.400067 4.968403 6.905997 2.508870 5.191668 36 H 4.817919 3.953009 5.432370 3.119480 5.134492 37 H 3.890773 4.673927 7.065458 3.836737 5.915821 38 H 5.160973 4.538521 6.321612 0.973342 2.546373 39 H 6.420375 4.489383 4.494682 2.347919 3.906730 40 H 6.949218 2.580157 2.608503 5.832235 4.988111 41 H 8.325800 5.190331 2.590329 4.773260 5.421143 42 H 5.678366 2.972648 5.828183 4.871385 2.128551 43 H 2.451414 6.813487 11.087954 6.082443 6.630168 44 H 7.965909 6.003827 6.594982 4.682087 3.127739 45 H 4.424332 8.702140 12.639451 6.992354 8.074963 46 H 4.904377 7.430739 10.102007 3.923794 6.112796 47 H 6.774744 10.865934 14.501484 8.472250 9.801372 48 H 7.116076 9.897381 12.368940 6.202866 8.281004 6 7 8 9 10 6 N 0.000000 7 N 5.223590 0.000000 8 N 7.048301 2.253595 0.000000 9 N 7.614492 10.954902 13.046036 0.000000 10 C 3.213014 2.970529 4.411513 10.374228 0.000000 11 C 2.488508 4.469318 5.834295 10.046789 1.555510 12 C 3.589634 2.427825 3.601613 10.456734 1.547652 13 C 4.648275 3.295863 4.150400 11.798381 1.531744 14 C 2.993360 5.403345 6.895841 10.064095 2.546779 15 C 1.296386 4.945493 6.475872 8.869158 2.534586 16 C 5.513783 4.085989 4.245414 12.910597 2.561429 17 C 5.452526 3.619174 4.521653 12.163290 2.551253 18 C 1.380651 6.097175 7.851643 6.862647 4.405318 19 C 6.839766 4.976123 4.704146 14.201447 3.854529 20 C 6.789748 4.588539 4.955888 13.514291 3.842385 21 C 6.100031 2.198831 1.322921 12.513498 3.525503 22 C 2.315841 6.493007 7.948127 7.762119 4.760594 23 C 7.362005 5.160063 5.020545 14.448161 4.320628 24 C 2.460561 6.872684 8.789254 5.387828 5.527113 25 C 6.530954 1.321976 1.355526 12.106786 4.072957 26 C 3.739523 8.072898 9.902474 4.832179 6.816237 27 C 2.842296 6.693207 8.790656 4.831793 5.588497 28 C 4.877827 8.964508 10.882660 3.509917 7.922038 29 C 4.226524 7.740352 9.878220 3.508055 6.889649 30 C 5.071023 8.814903 10.870697 2.596026 7.952639 31 C 6.475000 9.974124 12.055566 1.158046 9.282813 32 H 3.328762 4.934832 5.914425 10.941053 2.140853 33 H 3.032914 2.720728 4.204916 9.485281 2.159835 34 H 3.995467 3.302669 3.914680 11.064264 2.200368 35 H 2.752927 5.337103 7.093184 9.273490 2.810198 36 H 4.033276 5.492648 6.787249 11.026492 2.768904 37 H 3.216431 6.409382 7.848711 10.087309 3.494329 38 H 3.798702 2.054276 4.150878 9.740973 1.937055 39 H 5.216392 3.574555 4.901810 11.450865 2.725098 40 H 7.581892 5.780525 5.187885 15.050957 4.714950 41 H 7.526590 5.202072 5.598817 13.914780 4.717861 42 H 6.399843 3.226309 2.155265 13.069889 3.915599 43 H 3.358721 7.323609 8.675767 7.725520 5.771027 44 H 7.264154 2.102002 2.151031 12.355348 4.911334 45 H 4.091949 8.466091 10.138088 5.636952 7.101602 46 H 2.470365 5.925279 8.084859 5.650701 4.804563 47 H 5.842465 9.922709 11.778899 3.490349 8.903418 48 H 4.861892 7.886598 10.087233 3.486411 7.223614 11 12 13 14 15 11 C 0.000000 12 C 2.543104 0.000000 13 C 2.521185 2.529542 0.000000 14 C 1.530750 3.902013 3.061095 0.000000 15 C 1.507533 2.888668 3.861489 2.490004 0.000000 16 C 3.166248 3.064671 1.393599 3.841374 4.492286 17 C 3.549473 3.659644 1.395457 3.586193 4.889952 18 C 3.671033 4.423372 5.880621 4.270454 2.216324 19 C 4.440704 4.372136 2.449592 4.855572 5.827970 20 C 4.723880 4.815015 2.436771 4.646217 6.145857 21 C 4.797674 2.527939 3.429531 6.002714 5.393160 22 C 3.914003 4.505520 6.161732 4.777015 2.434701 23 C 5.056944 5.073129 2.788884 5.164400 6.512433 24 C 4.940166 5.570227 7.020215 5.313339 3.585250 25 C 5.598436 3.474025 4.011589 6.516104 6.179652 26 C 6.159073 6.717397 8.317827 6.568933 4.720034 27 C 5.225779 5.819774 7.025393 5.367654 4.127827 28 C 7.354333 7.856321 9.423405 7.643668 5.971288 29 C 6.589155 7.101554 8.299862 6.634612 5.513472 30 C 7.537780 8.022714 9.414626 7.670961 6.301414 31 C 8.921750 9.360535 10.723373 8.983106 7.721586 32 H 1.095016 2.807340 2.642512 2.158714 2.117012 33 H 2.858913 1.092721 3.455009 4.188990 2.641416 34 H 2.721690 1.089912 2.896089 4.203787 3.032522 35 H 2.160608 4.171818 3.512136 1.090483 2.738086 36 H 2.170091 4.239844 2.692484 1.092377 3.443686 37 H 2.162274 4.697197 4.010896 1.092032 2.722687 38 H 3.227602 2.449563 2.687170 3.766163 3.750758 39 H 3.736591 3.915950 2.133583 3.580751 4.910802 40 H 5.158341 5.043994 3.425992 5.646700 6.477589 41 H 5.605172 5.734173 3.423502 5.343121 7.000623 42 H 4.941659 2.860863 3.749204 6.229554 5.527982 43 H 4.948730 5.363282 7.158165 5.825692 3.494262 44 H 6.458028 4.457156 4.799530 7.243422 7.037347 45 H 6.333597 6.889268 8.584268 6.861673 4.838749 46 H 4.581827 5.208851 6.174027 4.627799 3.728272 47 H 8.291331 8.765278 10.411285 8.611707 6.866183 48 H 7.061080 7.537389 8.551106 6.976227 6.151345 16 17 18 19 20 16 C 0.000000 17 C 2.373292 0.000000 18 C 6.632542 6.769696 0.000000 19 C 1.383954 2.789563 7.990289 0.000000 20 C 2.756188 1.392130 8.108891 2.428055 0.000000 21 C 3.402520 4.181099 6.868082 4.128620 4.800481 22 C 6.649351 7.248227 1.368381 8.004951 8.521984 23 C 2.362368 2.386032 8.617407 1.386618 1.385383 24 C 7.909485 7.748701 1.474992 9.257359 9.119907 25 C 4.537851 4.152211 7.382775 5.134426 4.785072 26 C 9.124354 9.109542 2.508022 10.486198 10.476468 27 C 8.098290 7.519646 2.484271 9.395501 8.892499 28 C 10.320633 10.104415 3.778910 11.674070 11.482926 29 C 9.422047 8.691576 3.763748 10.701016 10.051926 30 C 10.453308 9.917269 4.266654 11.771009 11.290442 31 C 11.807526 11.143269 5.704619 13.109891 12.505249 32 H 2.763874 3.846272 4.314749 3.983988 4.810870 33 H 4.122722 4.470607 3.657651 5.448655 5.722053 34 H 2.940294 4.208152 4.678831 4.227786 5.207564 35 H 4.552776 3.778727 4.072328 5.569945 4.938232 36 H 3.382705 2.961437 5.335904 4.158680 3.806636 37 H 4.574114 4.592163 4.290908 5.532557 5.543402 38 H 3.964126 2.852544 4.918788 5.014228 4.166779 39 H 3.355061 1.083640 6.551036 3.873167 2.148323 40 H 2.153547 3.872183 8.653873 1.082668 3.413412 41 H 3.839213 2.167366 8.872589 3.400536 1.083188 42 H 3.333843 4.688361 7.093327 3.994294 5.198582 43 H 7.564450 8.283038 2.213683 8.911349 9.545083 44 H 5.412870 4.672535 8.123458 5.882306 5.188972 45 H 9.247524 9.500791 2.735401 10.612386 10.842297 46 H 7.329743 6.554533 2.673358 8.582277 7.916639 47 H 11.256589 11.137788 4.655164 12.618810 12.514866 48 H 9.761461 8.775656 4.633769 10.985030 10.101448 21 22 23 24 25 21 C 0.000000 22 C 6.837054 0.000000 23 C 4.753484 8.824838 0.000000 24 C 7.931604 2.536602 9.769523 0.000000 25 C 2.091715 7.701850 5.219339 8.159868 0.000000 26 C 9.017703 3.022855 11.073017 1.401351 9.327724 27 C 8.094008 3.766362 9.716389 1.400785 7.973569 28 C 10.093099 4.404565 12.176452 2.421996 10.200785 29 C 9.274509 4.947794 10.951771 2.422026 8.974451 30 C 10.208221 5.202965 12.120925 2.791802 10.039493 31 C 11.470184 6.616758 13.398414 4.229784 11.157903 32 H 4.770506 4.229925 4.837271 5.697043 5.926006 33 H 3.245963 3.816856 6.101402 4.689323 3.888578 34 H 2.642927 4.443577 5.185627 5.969358 4.135021 35 H 6.320824 4.870303 5.697885 4.864776 6.510648 36 H 5.984491 5.798409 4.305709 6.376324 6.462215 37 H 6.875032 4.677724 5.932505 5.332316 7.535996 38 H 3.769315 5.623721 5.058513 5.623580 3.249739 39 H 4.675594 7.220046 3.372223 7.358924 4.234687 40 H 4.582063 8.520254 2.163084 9.984792 5.834218 41 H 5.636279 9.390227 2.141568 9.785384 5.297875 42 H 1.081203 6.861230 4.876703 8.271035 3.152636 43 H 7.556822 1.079918 9.794868 2.941594 8.487895 44 H 3.136070 8.551283 5.754304 8.771913 1.080521 45 H 9.164721 2.727596 11.317327 2.161960 9.696824 46 H 7.446372 4.030596 8.805966 2.146679 7.209086 47 H 10.968889 5.068472 13.170856 3.406314 11.139028 48 H 9.601656 5.889906 11.104194 3.406669 9.076029 26 27 28 29 30 26 C 0.000000 27 C 2.416459 0.000000 28 C 1.385801 2.791318 0.000000 29 C 2.790909 1.386821 2.428536 0.000000 30 C 2.407463 2.407716 1.400172 1.399184 0.000000 31 C 3.721671 3.722351 2.455599 2.455222 1.437982 32 H 6.804936 6.152893 8.075288 7.531928 8.391782 33 H 5.791893 4.965121 6.890469 6.209631 7.068956 34 H 7.001740 6.434934 8.233544 7.756206 8.564860 35 H 6.183735 4.665963 7.124666 5.849161 6.980156 36 H 7.650784 6.352286 8.708929 7.587863 8.680421 37 H 6.460884 5.538983 7.555253 6.779645 7.693015 38 H 6.963879 5.265483 7.826276 6.355476 7.560685 39 H 8.749849 6.950697 9.636814 8.030697 9.316556 40 H 11.155253 10.229803 12.391490 11.562127 12.576842 41 H 11.166478 9.427824 12.099422 10.508401 11.799571 42 H 9.287260 8.595092 10.442342 9.830321 10.687954 43 H 2.916729 4.303605 4.247179 5.301890 5.276781 44 H 9.946525 8.441418 10.718698 9.333167 10.437271 45 H 1.084517 3.403936 2.134013 3.875297 3.386142 46 H 3.394440 1.083576 3.874817 2.148443 3.394349 47 H 2.149185 3.875376 1.084092 3.409262 2.156897 48 H 3.875068 2.150593 3.409133 1.084187 2.155484 31 32 33 34 35 31 C 0.000000 32 H 9.801079 0.000000 33 H 8.394436 3.329719 0.000000 34 H 9.943412 2.563184 1.782578 0.000000 35 H 8.228855 3.061539 4.268527 4.699556 0.000000 36 H 9.965168 2.502314 4.747466 4.522299 1.777451 37 H 9.005814 2.487695 4.908522 4.831681 1.774770 38 H 8.741020 4.038995 2.567934 3.506711 3.450688 39 H 10.473811 4.301330 4.513569 4.669080 3.449672 40 H 13.942217 4.518348 6.126884 4.694210 6.455470 41 H 12.950406 5.785320 6.576576 6.214873 5.490174 42 H 11.996651 4.679003 3.636999 2.534905 6.706624 43 H 6.618894 5.165933 4.631968 5.205362 5.932893 44 H 11.467458 6.866232 4.778140 5.186835 7.124732 45 H 4.587426 6.824793 5.998717 7.007386 6.637854 46 H 4.600759 5.593413 4.459085 5.933703 3.827703 47 H 2.674372 8.950418 7.786379 9.074430 8.138651 48 H 2.673211 8.068600 6.693708 8.295027 6.078650 36 37 38 39 40 36 H 0.000000 37 H 1.773973 0.000000 38 H 3.963223 4.801205 0.000000 39 H 3.097793 4.635913 2.390426 0.000000 40 H 4.977610 6.200692 5.989993 4.955768 0.000000 41 H 4.464063 6.233739 4.725808 2.501708 4.297712 42 H 6.205013 6.991316 4.580637 5.340763 4.210435 43 H 6.842604 5.654797 6.602158 8.274865 9.360332 44 H 7.149168 8.297210 3.767059 4.596227 6.610820 45 H 7.949229 6.658559 7.485078 9.253273 11.193515 46 H 5.537767 4.951969 4.341981 5.928664 9.468374 47 H 9.688486 8.459657 8.861267 10.696433 13.299015 48 H 7.844393 7.204822 6.446519 8.009402 11.902808 41 42 43 44 45 41 H 0.000000 42 H 6.120690 0.000000 43 H 10.432240 7.512475 0.000000 44 H 5.501966 4.169075 9.340631 0.000000 45 H 11.603763 9.312437 2.268729 10.395006 0.000000 46 H 8.406203 8.015058 4.773230 7.645226 4.295353 47 H 13.152385 11.271285 4.703424 11.667507 2.461300 48 H 10.453528 10.248168 6.321545 9.319958 4.959423 46 47 48 46 H 0.000000 47 H 4.958891 0.000000 48 H 2.484553 4.301884 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895229 0.0617629 0.0598086 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7244789158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000451 -0.000086 0.000909 Rot= 1.000000 0.000064 -0.000028 0.000021 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2757 1902. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3073 375. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88274973 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009446 0.000011417 0.000003264 2 9 -0.000028958 -0.000000368 0.000007323 3 9 0.000013470 0.000002731 0.000004703 4 8 0.000099261 -0.000023525 0.000045472 5 7 -0.000003623 0.000009332 -0.000076501 6 7 -0.000029130 0.000048851 -0.000038302 7 7 0.000063006 -0.000010105 -0.000010419 8 7 -0.000054022 0.000012213 0.000031689 9 7 0.000070478 -0.000003088 0.000050449 10 6 -0.000053424 0.000036675 0.000000017 11 6 0.000005996 -0.000048538 0.000004861 12 6 0.000023982 0.000027284 0.000039669 13 6 0.000009288 -0.000018958 -0.000044870 14 6 -0.000008220 -0.000001173 -0.000020408 15 6 -0.000014150 -0.000051506 0.000032411 16 6 -0.000072167 -0.000028132 0.000005437 17 6 -0.000017597 -0.000001941 -0.000032615 18 6 -0.000002613 -0.000025465 0.000011388 19 6 0.000053218 -0.000000170 0.000058015 20 6 0.000004223 0.000005278 0.000000198 21 6 -0.000014493 0.000016193 0.000030188 22 6 0.000005190 0.000000479 -0.000013857 23 6 -0.000022019 0.000007212 -0.000034463 24 6 0.000012813 -0.000007467 0.000032070 25 6 0.000005859 -0.000046125 0.000047546 26 6 0.000037765 -0.000010246 0.000043548 27 6 0.000026708 0.000033927 -0.000097919 28 6 -0.000011528 -0.000025335 0.000060817 29 6 -0.000029103 0.000009273 -0.000042718 30 6 0.000052828 -0.000004976 0.000046302 31 6 -0.000154262 0.000017059 -0.000113460 32 1 0.000026284 0.000024874 -0.000022589 33 1 -0.000001148 0.000001292 0.000008619 34 1 0.000018207 0.000021280 -0.000017546 35 1 0.000001538 -0.000004056 -0.000008591 36 1 0.000007659 0.000008791 0.000002371 37 1 -0.000008014 0.000012689 -0.000001094 38 1 -0.000043026 -0.000004043 0.000007259 39 1 -0.000008378 0.000008216 0.000005708 40 1 -0.000013839 -0.000004381 0.000003994 41 1 -0.000004363 0.000003397 -0.000012121 42 1 0.000007608 0.000004436 0.000001248 43 1 0.000009671 -0.000007554 0.000006811 44 1 0.000006883 -0.000009624 0.000004945 45 1 0.000003514 0.000005839 -0.000008290 46 1 0.000031361 0.000007158 0.000001342 47 1 -0.000002855 -0.000006433 0.000012617 48 1 -0.000009325 0.000007314 -0.000014512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154262 RMS 0.000032506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171844 RMS 0.000024492 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= -1.39D-06 DEPred=-2.43D-06 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 5.5526D-01 5.2232D-02 Trust test= 5.72D-01 RLast= 1.74D-02 DXMaxT set to 3.30D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00324 0.00390 0.00539 0.00673 0.00925 Eigenvalues --- 0.00976 0.01092 0.01262 0.01466 0.01491 Eigenvalues --- 0.01580 0.01705 0.01727 0.01780 0.01938 Eigenvalues --- 0.02057 0.02101 0.02108 0.02149 0.02154 Eigenvalues --- 0.02181 0.02184 0.02186 0.02196 0.02207 Eigenvalues --- 0.02211 0.02216 0.02237 0.02240 0.02271 Eigenvalues --- 0.02275 0.02286 0.02399 0.02480 0.02498 Eigenvalues --- 0.02550 0.02687 0.02832 0.03921 0.04896 Eigenvalues --- 0.05007 0.05453 0.05641 0.05662 0.05719 Eigenvalues --- 0.06001 0.06759 0.07525 0.09166 0.12572 Eigenvalues --- 0.14257 0.15882 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16003 0.16022 0.16055 0.16176 0.16862 Eigenvalues --- 0.17193 0.18738 0.19934 0.21885 0.22178 Eigenvalues --- 0.22508 0.22588 0.23260 0.23540 0.23800 Eigenvalues --- 0.24139 0.24382 0.24614 0.24870 0.24987 Eigenvalues --- 0.25000 0.25000 0.25139 0.25609 0.26687 Eigenvalues --- 0.27807 0.28074 0.28669 0.29275 0.29685 Eigenvalues --- 0.30088 0.31804 0.32659 0.33837 0.34320 Eigenvalues --- 0.34458 0.34568 0.34611 0.34841 0.35193 Eigenvalues --- 0.35358 0.35462 0.35482 0.35514 0.35567 Eigenvalues --- 0.35624 0.35705 0.35846 0.35991 0.36068 Eigenvalues --- 0.36792 0.38909 0.39856 0.41898 0.42473 Eigenvalues --- 0.42984 0.43441 0.45113 0.45620 0.46361 Eigenvalues --- 0.46600 0.46858 0.47163 0.47476 0.47624 Eigenvalues --- 0.47944 0.48132 0.49194 0.49506 0.52352 Eigenvalues --- 0.52809 0.53395 0.54903 0.56648 0.60309 Eigenvalues --- 0.62058 0.65481 1.29396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.61559916D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90971 0.24673 -0.11713 -0.03663 0.00601 RFO-DIIS coefs: -0.00588 -0.00280 Iteration 1 RMS(Cart)= 0.00245320 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000280 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 3.29657 0.00000 -0.00006 0.00003 -0.00003 3.29654 R2 3.24131 0.00000 0.00003 0.00008 0.00011 3.24142 R3 2.55371 -0.00000 0.00000 0.00005 0.00005 2.55376 R4 2.53315 -0.00001 -0.00000 -0.00009 -0.00009 2.53305 R5 2.65977 -0.00002 0.00001 -0.00003 -0.00001 2.65976 R6 1.83935 0.00000 0.00001 0.00000 0.00001 1.83936 R7 2.54946 -0.00004 -0.00001 0.00005 0.00004 2.54950 R8 2.74190 -0.00002 0.00006 -0.00016 -0.00010 2.74180 R9 2.53480 0.00004 -0.00000 0.00003 0.00003 2.53483 R10 2.44981 0.00003 -0.00002 -0.00001 -0.00003 2.44978 R11 2.60905 0.00003 -0.00007 0.00004 -0.00003 2.60902 R12 2.49817 0.00001 0.00002 -0.00001 0.00001 2.49819 R13 2.49996 -0.00002 -0.00003 -0.00003 -0.00005 2.49991 R14 2.56157 0.00003 -0.00007 0.00005 -0.00001 2.56156 R15 2.18839 0.00004 -0.00002 0.00001 -0.00001 2.18838 R16 2.93949 0.00001 -0.00008 0.00021 0.00013 2.93962 R17 2.92464 0.00005 0.00001 0.00006 0.00007 2.92470 R18 2.89458 0.00010 -0.00014 0.00030 0.00016 2.89474 R19 2.89270 0.00000 -0.00007 0.00015 0.00008 2.89278 R20 2.84882 0.00000 -0.00001 0.00004 0.00003 2.84886 R21 2.06928 -0.00004 0.00006 -0.00006 -0.00000 2.06928 R22 2.06494 0.00000 -0.00001 0.00002 0.00001 2.06496 R23 2.05964 -0.00003 0.00004 -0.00009 -0.00005 2.05959 R24 2.63352 0.00008 -0.00005 0.00016 0.00011 2.63363 R25 2.63703 0.00004 -0.00007 0.00007 0.00000 2.63703 R26 2.06071 0.00000 -0.00002 0.00001 -0.00001 2.06071 R27 2.06429 -0.00001 0.00003 -0.00006 -0.00003 2.06427 R28 2.06364 -0.00001 0.00001 -0.00003 -0.00002 2.06362 R29 2.61529 -0.00003 0.00001 -0.00008 -0.00007 2.61522 R30 2.63074 -0.00000 0.00002 -0.00001 0.00001 2.63076 R31 2.04778 -0.00001 0.00001 -0.00000 0.00000 2.04779 R32 2.58587 -0.00000 0.00002 -0.00002 -0.00001 2.58586 R33 2.78733 0.00003 -0.00003 0.00011 0.00009 2.78742 R34 2.62033 0.00004 -0.00002 0.00009 0.00008 2.62041 R35 2.04595 0.00001 -0.00001 0.00003 0.00002 2.04596 R36 2.61799 0.00000 -0.00002 0.00000 -0.00002 2.61798 R37 2.04693 0.00001 -0.00002 0.00004 0.00002 2.04695 R38 2.04318 -0.00001 0.00000 0.00001 0.00001 2.04318 R39 2.04075 0.00001 -0.00002 0.00004 0.00001 2.04076 R40 2.64817 0.00003 -0.00004 0.00004 0.00000 2.64817 R41 2.64710 0.00010 -0.00010 0.00022 0.00013 2.64723 R42 2.04189 -0.00001 -0.00000 0.00001 0.00001 2.04190 R43 2.61879 -0.00003 0.00002 -0.00010 -0.00008 2.61870 R44 2.04944 -0.00001 0.00002 0.00001 0.00003 2.04947 R45 2.62071 -0.00005 0.00004 -0.00010 -0.00006 2.62065 R46 2.04766 -0.00003 0.00003 -0.00007 -0.00004 2.04762 R47 2.64594 0.00007 -0.00006 0.00016 0.00010 2.64604 R48 2.04864 0.00001 -0.00000 0.00003 0.00002 2.04866 R49 2.64407 0.00002 -0.00004 0.00003 -0.00001 2.64407 R50 2.04882 0.00001 -0.00001 0.00005 0.00004 2.04886 R51 2.71739 -0.00005 0.00005 -0.00009 -0.00004 2.71736 A1 1.56120 0.00000 -0.00002 0.00004 0.00002 1.56123 A2 1.87617 -0.00006 0.00002 -0.00021 -0.00019 1.87598 A3 2.09778 -0.00001 0.00009 -0.00008 0.00001 2.09779 A4 1.91329 0.00004 -0.00007 0.00015 0.00008 1.91337 A5 2.26356 -0.00003 -0.00002 -0.00008 -0.00010 2.26346 A6 1.95004 -0.00001 0.00000 0.00008 0.00009 1.95013 A7 1.79342 -0.00005 0.00001 -0.00001 -0.00000 1.79342 A8 1.79223 -0.00005 -0.00005 0.00023 0.00018 1.79241 A9 1.87205 -0.00003 0.00000 -0.00007 -0.00007 1.87198 A10 1.90176 -0.00003 0.00011 -0.00044 -0.00032 1.90143 A11 1.92916 0.00001 0.00012 -0.00016 -0.00003 1.92913 A12 1.92114 0.00002 0.00012 -0.00009 0.00002 1.92117 A13 1.91110 -0.00001 -0.00020 0.00026 0.00006 1.91116 A14 1.92785 0.00003 -0.00015 0.00048 0.00033 1.92818 A15 1.94106 -0.00002 -0.00015 0.00017 0.00002 1.94109 A16 1.94902 -0.00000 0.00010 -0.00020 -0.00010 1.94892 A17 1.85787 0.00001 0.00002 -0.00004 -0.00002 1.85785 A18 1.92119 0.00000 0.00000 -0.00006 -0.00005 1.92113 A19 1.91074 0.00000 -0.00004 0.00016 0.00012 1.91085 A20 1.88171 0.00001 0.00006 -0.00002 0.00004 1.88175 A21 1.92750 -0.00001 0.00011 -0.00023 -0.00011 1.92739 A22 1.89906 0.00000 0.00011 -0.00002 0.00009 1.89915 A23 1.87777 -0.00000 -0.00012 0.00012 -0.00001 1.87776 A24 1.89443 0.00000 -0.00002 -0.00009 -0.00011 1.89432 A25 1.95308 0.00002 -0.00009 0.00024 0.00014 1.95322 A26 1.91137 -0.00001 0.00003 -0.00002 0.00000 1.91138 A27 2.13212 0.00006 -0.00016 0.00026 0.00010 2.13222 A28 2.11556 -0.00003 0.00011 -0.00019 -0.00008 2.11548 A29 2.03551 -0.00003 0.00005 -0.00007 -0.00002 2.03549 A30 1.91796 0.00002 -0.00007 -0.00003 -0.00009 1.91787 A31 1.92910 -0.00001 -0.00005 0.00009 0.00004 1.92914 A32 1.91867 -0.00001 0.00004 -0.00003 0.00000 1.91867 A33 1.90296 -0.00000 0.00002 0.00003 0.00005 1.90301 A34 1.89918 -0.00000 0.00003 -0.00003 -0.00001 1.89917 A35 1.89551 0.00001 0.00004 -0.00003 0.00001 1.89552 A36 1.98880 0.00000 0.00003 -0.00008 -0.00005 1.98875 A37 2.11351 0.00005 0.00002 0.00021 0.00023 2.11373 A38 2.18087 -0.00005 -0.00004 -0.00013 -0.00018 2.18069 A39 2.07454 0.00003 -0.00009 0.00015 0.00006 2.07460 A40 2.04876 -0.00004 0.00012 -0.00016 -0.00004 2.04872 A41 2.15985 0.00001 -0.00002 0.00000 -0.00002 2.15983 A42 2.12737 0.00002 -0.00003 0.00005 0.00002 2.12739 A43 2.06352 -0.00001 0.00001 -0.00011 -0.00010 2.06342 A44 2.09226 -0.00001 0.00003 0.00005 0.00008 2.09234 A45 2.00351 -0.00000 -0.00000 -0.00002 -0.00002 2.00349 A46 2.07638 0.00005 -0.00007 0.00015 0.00008 2.07646 A47 2.20328 -0.00004 0.00007 -0.00013 -0.00006 2.20322 A48 2.04213 0.00000 0.00000 0.00003 0.00003 2.04216 A49 2.11451 0.00001 0.00000 0.00005 0.00005 2.11457 A50 2.12654 -0.00001 -0.00000 -0.00008 -0.00008 2.12646 A51 2.06683 -0.00000 0.00001 -0.00001 0.00000 2.06683 A52 2.12461 0.00000 -0.00000 0.00003 0.00003 2.12464 A53 2.09174 0.00000 -0.00001 -0.00002 -0.00003 2.09171 A54 1.92497 0.00000 0.00008 -0.00024 -0.00015 1.92482 A55 2.13967 -0.00000 0.00000 0.00010 0.00010 2.13978 A56 2.21851 -0.00000 -0.00008 0.00013 0.00005 2.21856 A57 1.92119 0.00001 -0.00001 -0.00003 -0.00004 1.92116 A58 2.10970 -0.00000 -0.00000 0.00008 0.00008 2.10978 A59 2.25224 -0.00001 0.00001 -0.00005 -0.00004 2.25220 A60 2.06664 -0.00000 -0.00001 -0.00001 -0.00002 2.06662 A61 2.08186 -0.00000 0.00002 0.00002 0.00004 2.08190 A62 2.13468 0.00001 -0.00001 -0.00001 -0.00002 2.13466 A63 2.11797 -0.00005 0.00010 -0.00019 -0.00010 2.11787 A64 2.08538 0.00004 -0.00006 0.00012 0.00005 2.08543 A65 2.07984 0.00001 -0.00003 0.00008 0.00004 2.07988 A66 2.00067 0.00006 0.00003 -0.00014 -0.00011 2.00056 A67 2.12492 -0.00004 0.00001 -0.00000 0.00000 2.12492 A68 2.15759 -0.00002 -0.00004 0.00014 0.00010 2.15769 A69 2.10628 -0.00002 0.00002 -0.00006 -0.00004 2.10624 A70 2.09984 0.00001 -0.00003 0.00002 -0.00000 2.09984 A71 2.07699 0.00000 0.00000 0.00004 0.00004 2.07703 A72 2.10576 0.00000 -0.00001 -0.00003 -0.00004 2.10572 A73 2.07700 0.00002 -0.00005 0.00004 -0.00001 2.07699 A74 2.10043 -0.00002 0.00006 -0.00002 0.00004 2.10047 A75 2.08685 -0.00001 0.00004 -0.00002 0.00002 2.08687 A76 2.10247 -0.00001 0.00004 -0.00004 -0.00001 2.10246 A77 2.09385 0.00002 -0.00008 0.00007 -0.00001 2.09384 A78 2.08718 -0.00003 0.00007 -0.00007 0.00000 2.08718 A79 2.10315 0.00000 -0.00000 0.00000 0.00000 2.10315 A80 2.09286 0.00002 -0.00007 0.00006 -0.00001 2.09285 A81 2.10044 0.00004 -0.00009 0.00010 0.00001 2.10045 A82 2.09104 0.00002 0.00005 0.00003 0.00007 2.09111 A83 2.09170 -0.00006 0.00005 -0.00013 -0.00008 2.09162 A84 3.14372 -0.00017 -0.00045 -0.00535 -0.00580 3.13792 A85 3.14170 -0.00000 -0.00006 -0.00005 -0.00012 3.14158 D1 0.00640 -0.00001 -0.00015 -0.00001 -0.00016 0.00624 D2 -3.13850 -0.00000 0.00015 -0.00011 0.00004 -3.13846 D3 -0.00617 0.00000 0.00019 -0.00015 0.00004 -0.00613 D4 3.12616 0.00001 0.00000 0.00020 0.00021 3.12637 D5 -2.89762 -0.00002 -0.00020 -0.00123 -0.00143 -2.89905 D6 -0.81841 -0.00003 0.00000 -0.00162 -0.00162 -0.82003 D7 1.30314 -0.00000 -0.00003 -0.00141 -0.00144 1.30170 D8 3.02869 -0.00001 -0.00025 0.00025 -0.00000 3.02869 D9 0.01418 -0.00001 -0.00032 0.00039 0.00007 0.01425 D10 -1.02103 0.00001 -0.00001 0.00067 0.00066 -1.02037 D11 1.05663 0.00000 0.00009 0.00042 0.00051 1.05714 D12 3.12597 -0.00001 0.00011 0.00044 0.00056 3.12652 D13 1.96480 0.00001 0.00007 0.00052 0.00059 1.96539 D14 -2.24072 0.00001 0.00017 0.00026 0.00044 -2.24028 D15 -0.17139 0.00000 0.00019 0.00029 0.00049 -0.17090 D16 -0.02000 0.00001 0.00035 -0.00045 -0.00010 -0.02010 D17 3.12886 0.00001 -0.00001 -0.00005 -0.00006 3.12880 D18 -3.01876 0.00000 0.00026 -0.00030 -0.00003 -3.01879 D19 0.13011 0.00000 -0.00010 0.00011 0.00001 0.13011 D20 -0.00466 0.00001 0.00006 0.00016 0.00022 -0.00443 D21 3.14039 0.00000 -0.00025 0.00027 0.00002 3.14041 D22 -0.00031 -0.00001 0.00009 -0.00029 -0.00020 -0.00050 D23 -3.13455 -0.00001 0.00002 -0.00029 -0.00027 -3.13482 D24 -0.00416 0.00001 0.00019 -0.00020 -0.00002 -0.00418 D25 3.13219 0.00001 0.00006 -0.00006 0.00000 3.13219 D26 0.01611 -0.00001 -0.00022 0.00030 0.00008 0.01619 D27 -3.13317 -0.00000 0.00017 -0.00013 0.00004 -3.13312 D28 -0.00732 -0.00000 0.00001 -0.00006 -0.00004 -0.00736 D29 3.13963 0.00000 0.00015 -0.00021 -0.00006 3.13957 D30 -0.92693 -0.00002 -0.00146 -0.00002 -0.00147 -0.92840 D31 1.22679 -0.00003 -0.00148 -0.00012 -0.00160 1.22519 D32 -3.00698 -0.00002 -0.00134 -0.00028 -0.00162 -3.00860 D33 -2.99362 0.00002 -0.00166 0.00060 -0.00106 -2.99468 D34 -0.83990 0.00001 -0.00169 0.00050 -0.00118 -0.84109 D35 1.20951 0.00002 -0.00154 0.00034 -0.00120 1.20831 D36 1.16706 -0.00003 -0.00142 -0.00010 -0.00152 1.16554 D37 -2.96241 -0.00004 -0.00145 -0.00020 -0.00165 -2.96405 D38 -0.91300 -0.00003 -0.00130 -0.00036 -0.00166 -0.91466 D39 1.28904 0.00002 0.00098 0.00003 0.00101 1.29005 D40 -0.79143 0.00002 0.00080 0.00024 0.00103 -0.79040 D41 -2.90276 0.00002 0.00084 0.00017 0.00102 -2.90175 D42 -2.94582 -0.00002 0.00112 -0.00037 0.00075 -2.94507 D43 1.25690 -0.00002 0.00094 -0.00016 0.00078 1.25767 D44 -0.85443 -0.00002 0.00098 -0.00022 0.00076 -0.85368 D45 -0.83332 0.00000 0.00085 0.00020 0.00105 -0.83226 D46 -2.91379 0.00001 0.00067 0.00041 0.00108 -2.91271 D47 1.25807 0.00000 0.00071 0.00035 0.00106 1.25913 D48 -3.04400 -0.00001 0.00104 -0.00025 0.00079 -3.04321 D49 0.09842 -0.00001 0.00117 -0.00033 0.00083 0.09925 D50 1.18053 0.00003 0.00108 -0.00023 0.00085 1.18138 D51 -1.96024 0.00002 0.00121 -0.00031 0.00090 -1.95934 D52 -0.93793 -0.00001 0.00116 -0.00059 0.00057 -0.93736 D53 2.20448 -0.00002 0.00129 -0.00067 0.00062 2.20510 D54 1.10655 -0.00000 0.00016 -0.00027 -0.00011 1.10644 D55 -0.99454 -0.00000 0.00021 -0.00035 -0.00013 -0.99468 D56 -3.08682 0.00000 0.00017 -0.00035 -0.00017 -3.08700 D57 -1.06299 0.00001 0.00013 -0.00009 0.00004 -1.06296 D58 3.11910 0.00001 0.00018 -0.00017 0.00001 3.11911 D59 1.02682 0.00001 0.00014 -0.00017 -0.00002 1.02680 D60 -3.12846 -0.00000 0.00008 -0.00013 -0.00005 -3.12851 D61 1.05363 -0.00000 0.00013 -0.00020 -0.00007 1.05356 D62 -1.03865 -0.00000 0.00009 -0.00020 -0.00011 -1.03876 D63 1.86296 0.00001 -0.00003 -0.00054 -0.00057 1.86239 D64 -1.28231 0.00002 0.00031 -0.00066 -0.00035 -1.28266 D65 -2.25529 -0.00001 -0.00014 -0.00051 -0.00065 -2.25593 D66 0.88262 -0.00000 0.00020 -0.00063 -0.00043 0.88220 D67 -0.17204 -0.00000 -0.00015 -0.00036 -0.00051 -0.17255 D68 2.96587 0.00001 0.00019 -0.00048 -0.00029 2.96558 D69 0.00726 0.00000 0.00003 0.00021 0.00023 0.00749 D70 3.14013 -0.00000 0.00005 0.00001 0.00006 3.14019 D71 -3.13512 0.00001 -0.00010 0.00029 0.00019 -3.13493 D72 -0.00225 -0.00000 -0.00007 0.00008 0.00001 -0.00224 D73 3.14081 0.00000 -0.00004 -0.00013 -0.00016 3.14065 D74 0.00806 -0.00000 0.00002 -0.00024 -0.00022 0.00785 D75 0.00000 -0.00000 0.00008 -0.00020 -0.00012 -0.00012 D76 -3.13275 -0.00000 0.00014 -0.00032 -0.00017 -3.13292 D77 3.13593 -0.00001 0.00003 -0.00013 -0.00010 3.13583 D78 -0.00406 -0.00000 0.00003 -0.00010 -0.00007 -0.00413 D79 0.00293 0.00000 0.00001 0.00007 0.00008 0.00301 D80 -3.13705 0.00000 0.00001 0.00010 0.00010 -3.13695 D81 0.00138 0.00000 -0.00003 0.00017 0.00013 0.00152 D82 -3.13968 0.00000 -0.00003 0.00002 -0.00001 -3.13969 D83 3.13399 0.00000 -0.00010 0.00028 0.00018 3.13418 D84 -0.00707 0.00000 -0.00009 0.00013 0.00004 -0.00703 D85 0.00507 0.00000 -0.00020 0.00028 0.00008 0.00515 D86 -3.12628 0.00000 0.00001 -0.00012 -0.00011 -3.12639 D87 3.13869 0.00000 -0.00012 0.00028 0.00016 3.13885 D88 0.00734 -0.00000 0.00009 -0.00011 -0.00002 0.00731 D89 -2.95329 -0.00001 0.00001 -0.00065 -0.00064 -2.95393 D90 0.18837 -0.00001 -0.00003 -0.00048 -0.00051 0.18787 D91 0.19658 -0.00001 -0.00008 -0.00065 -0.00073 0.19585 D92 -2.94494 -0.00001 -0.00011 -0.00048 -0.00059 -2.94554 D93 3.14109 -0.00000 -0.00001 0.00009 0.00008 3.14117 D94 -0.00140 -0.00000 0.00004 -0.00011 -0.00007 -0.00147 D95 -0.00213 -0.00000 -0.00001 0.00007 0.00006 -0.00207 D96 3.13857 -0.00000 0.00005 -0.00014 -0.00009 3.13848 D97 3.14003 -0.00000 0.00002 -0.00021 -0.00019 3.13985 D98 -0.00066 -0.00000 -0.00003 -0.00000 -0.00003 -0.00069 D99 -0.00208 0.00000 0.00002 -0.00007 -0.00005 -0.00212 D100 3.14041 0.00000 -0.00004 0.00014 0.00011 3.14052 D101 -3.13335 -0.00000 -0.00000 0.00007 0.00007 -3.13328 D102 0.02144 -0.00000 0.00003 -0.00001 0.00003 0.02147 D103 0.00818 -0.00000 0.00003 -0.00010 -0.00007 0.00811 D104 -3.12022 -0.00000 0.00007 -0.00018 -0.00011 -3.12033 D105 3.13510 0.00000 -0.00000 -0.00007 -0.00008 3.13503 D106 -0.00361 0.00000 -0.00002 -0.00006 -0.00009 -0.00370 D107 -0.00642 0.00000 -0.00004 0.00009 0.00006 -0.00636 D108 3.13805 0.00000 -0.00006 0.00010 0.00005 3.13810 D109 -0.00454 0.00000 -0.00001 0.00006 0.00005 -0.00449 D110 -3.13944 -0.00000 0.00001 -0.00002 -0.00001 -3.13945 D111 3.12402 0.00000 -0.00004 0.00014 0.00009 3.12412 D112 -0.01087 0.00000 -0.00003 0.00006 0.00003 -0.01084 D113 0.00108 -0.00000 0.00002 -0.00005 -0.00004 0.00104 D114 -3.13880 0.00000 -0.00001 0.00002 0.00001 -3.13879 D115 3.13975 -0.00000 0.00004 -0.00006 -0.00002 3.13973 D116 -0.00013 0.00000 0.00002 0.00001 0.00002 -0.00010 D117 -0.00092 -0.00000 -0.00001 -0.00002 -0.00003 -0.00095 D118 -3.13928 -0.00000 0.00001 -0.00010 -0.00009 -3.13937 D119 3.13401 0.00000 -0.00003 0.00006 0.00004 3.13404 D120 -0.00435 -0.00000 -0.00000 -0.00002 -0.00002 -0.00438 D121 0.00265 0.00000 0.00001 0.00002 0.00002 0.00267 D122 3.14100 0.00000 -0.00002 0.00010 0.00008 3.14109 D123 -3.14065 -0.00000 0.00003 -0.00006 -0.00003 -3.14068 D124 -0.00229 0.00000 0.00001 0.00003 0.00003 -0.00226 Item Value Threshold Converged? Maximum Force 0.000172 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.009993 0.000006 NO RMS Displacement 0.002453 0.000004 NO Predicted change in Energy=-8.045006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757954 -1.550855 2.612740 2 9 0 -3.554292 -0.925326 1.741063 3 9 0 -6.939994 -0.985985 -1.488092 4 8 0 -0.784359 0.305838 -1.223282 5 7 0 -2.203289 2.004741 0.782657 6 7 0 1.569346 -1.036939 0.238492 7 7 0 -1.993981 2.742299 -0.327467 8 7 0 -3.829322 3.465989 0.761633 9 7 0 8.699043 0.781025 -1.726402 10 6 0 -1.506737 -0.179992 -0.117322 11 6 0 -0.867489 -1.538139 0.290879 12 6 0 -1.387318 0.834212 1.045633 13 6 0 -2.976609 -0.397961 -0.489441 14 6 0 -0.783651 -2.492118 -0.903365 15 6 0 0.498836 -1.349606 0.899417 16 6 0 -3.934313 -0.764985 0.454153 17 6 0 -3.421596 -0.237344 -1.802260 18 6 0 2.669201 -0.932632 1.066499 19 6 0 -5.270012 -0.968739 0.154791 20 6 0 -4.753661 -0.432837 -2.156422 21 6 0 -3.306448 2.438531 1.410466 22 6 0 2.416331 -1.173813 2.389506 23 6 0 -5.652716 -0.795273 -1.166674 24 6 0 3.974005 -0.573989 0.479476 25 6 0 -2.992874 3.607651 -0.295588 26 6 0 5.158528 -0.669810 1.222113 27 6 0 4.034060 -0.127884 -0.847088 28 6 0 6.375807 -0.319894 0.659872 29 6 0 5.246907 0.223037 -1.420711 30 6 0 6.421162 0.128708 -0.665770 31 6 0 7.681820 0.490567 -1.255291 32 1 0 -1.519227 -1.969480 1.057846 33 1 0 -0.342964 1.144425 1.130166 34 1 0 -1.718292 0.408022 1.992560 35 1 0 -0.125264 -2.074814 -1.665945 36 1 0 -1.773761 -2.652002 -1.336237 37 1 0 -0.383946 -3.456302 -0.582281 38 1 0 -1.026700 1.240900 -1.343006 39 1 0 -2.696904 0.039831 -2.558749 40 1 0 -5.979688 -1.249364 0.922775 41 1 0 -5.095975 -0.309147 -3.176637 42 1 0 -3.674865 1.985765 2.320565 43 1 0 3.095628 -1.143266 3.228470 44 1 0 -3.114289 4.364162 -1.057483 45 1 0 5.135994 -1.031660 2.244250 46 1 0 3.116936 -0.057937 -1.419873 47 1 0 7.290278 -0.397275 1.236966 48 1 0 5.290302 0.570477 -2.446825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443712 0.000000 3 F 8.740383 4.679113 0.000000 4 O 4.532229 4.239768 6.295298 0.000000 5 N 4.975984 3.365864 6.044594 2.987210 0.000000 6 N 2.561156 5.340585 8.682889 3.078922 4.876547 7 N 5.886351 4.490530 6.301603 2.863916 1.349139 8 N 7.045453 4.507612 5.878572 4.816456 2.186246 9 N 9.344877 12.848314 15.740349 9.508619 11.254052 10 C 3.802805 2.863843 5.661176 1.407483 2.463372 11 C 2.834301 3.114079 6.351766 2.387435 3.818141 12 C 3.570232 2.876695 6.369073 2.406390 1.450897 13 C 4.989955 2.363679 4.129346 2.416571 2.826523 14 C 3.952913 4.138150 6.364817 2.816186 5.007972 15 C 1.744454 4.161277 7.821036 2.982102 4.308915 16 C 5.224409 1.351392 3.585426 3.725944 3.282642 17 C 6.219821 3.611933 3.610856 2.754140 3.632219 18 C 2.534941 6.259949 9.943109 4.324810 5.696480 19 C 6.535805 2.337057 2.342691 4.862584 4.317475 20 C 7.373789 4.107483 2.352166 4.143882 4.591772 21 C 5.820655 3.389137 5.773352 4.224446 1.341372 22 C 1.715287 6.010871 10.129751 5.048367 5.833185 23 C 7.480078 3.588207 1.340434 4.991648 4.851651 24 C 3.980963 7.641355 11.097587 5.129864 6.700800 25 C 7.009798 5.001102 6.172788 4.079232 2.086955 26 C 4.698418 8.732000 12.402395 6.499980 7.844914 27 C 4.972738 8.057141 11.026199 4.852504 6.790337 28 C 6.073651 10.007117 13.504369 7.430059 8.889313 29 C 6.290161 9.422137 12.246911 6.035064 7.970867 30 C 6.755848 10.315693 13.432767 7.229226 8.944192 31 C 8.189566 11.714653 14.698021 8.468254 10.205945 32 H 2.788995 2.387160 6.069084 3.304641 4.042042 33 H 3.267197 3.869069 7.410447 2.537080 2.078874 34 H 3.217703 2.282973 6.428403 3.350270 2.061213 35 H 4.400199 4.968627 6.903457 2.509553 5.191974 36 H 4.818353 3.952401 5.430343 3.120976 5.134146 37 H 3.891378 4.674918 7.064327 3.837304 5.915746 38 H 5.160117 4.537922 6.320373 0.973347 2.546813 39 H 6.419550 4.489435 4.494710 2.347778 3.907623 40 H 6.952891 2.580143 2.608417 5.832295 4.986986 41 H 8.326296 5.190398 2.590309 4.773242 5.421966 42 H 5.678285 2.970658 5.830801 4.871964 2.128628 43 H 2.451525 6.817721 11.089834 6.080485 6.631023 44 H 7.965691 6.000345 6.591321 4.682527 3.127764 45 H 4.424091 8.705491 12.639697 6.990226 8.075955 46 H 4.904648 7.432978 10.099889 3.923146 6.116418 47 H 6.774567 10.869115 14.500798 8.470357 9.803259 48 H 7.116279 9.899630 12.366158 6.202306 8.284960 6 7 8 9 10 6 N 0.000000 7 N 5.224964 0.000000 8 N 7.049515 2.253518 0.000000 9 N 7.615666 10.961039 13.052175 0.000000 10 C 3.212982 2.970076 4.411364 10.376446 0.000000 11 C 2.488395 4.469171 5.833983 10.048208 1.555581 12 C 3.590898 2.427805 3.601429 10.460482 1.547687 13 C 4.647998 3.294393 4.149990 11.800039 1.531831 14 C 2.992989 5.403303 6.895460 10.065404 2.546890 15 C 1.296370 4.946015 6.476255 8.870057 2.534577 16 C 5.514593 4.083731 4.243431 12.913042 2.561625 17 C 5.451012 3.618201 4.522661 12.163582 2.551273 18 C 1.380636 6.098650 7.853127 6.862646 4.405265 19 C 6.840211 4.973606 4.702197 14.203347 3.854661 20 C 6.788297 4.587200 4.956843 13.514201 3.842444 21 C 6.101294 2.198921 1.322895 12.518749 3.525586 22 C 2.315810 6.493745 7.948956 7.761093 4.760497 23 C 7.361459 5.158006 5.020108 14.448910 4.320747 24 C 2.460646 6.875011 8.791641 5.387759 5.527200 25 C 6.532329 1.321983 1.355518 12.113545 4.072668 26 C 3.739588 8.074780 9.904459 4.830519 6.816140 27 C 2.842477 6.696659 8.794128 4.833361 5.588891 28 C 4.877887 8.966895 10.885216 3.507670 7.922001 29 C 4.226694 7.744180 9.882171 3.510276 6.890063 30 C 5.071147 8.818159 10.874159 2.595997 7.952840 31 C 6.475106 9.977589 12.059333 1.158039 9.283006 32 H 3.328703 4.934101 5.913426 10.942137 2.140899 33 H 3.034857 2.720984 4.204780 9.489464 2.159785 34 H 3.996653 3.302632 3.914433 11.067551 2.200481 35 H 2.752412 5.337434 7.093213 9.275121 2.810169 36 H 4.032935 5.492230 6.786471 11.028034 2.769095 37 H 3.215950 6.409352 7.848237 10.087846 3.494432 38 H 3.798571 2.054544 4.151532 9.744155 1.936923 39 H 5.213913 3.574361 4.903658 11.450318 2.724956 40 H 7.582960 5.777745 5.185036 15.053430 4.715151 41 H 7.524579 5.201102 5.600539 13.913812 4.717914 42 H 6.401056 3.226419 2.155269 13.074514 3.915938 43 H 3.358692 7.324372 8.676719 7.723465 5.770961 44 H 7.265527 2.102012 2.151086 12.362894 4.910953 45 H 4.091952 8.467174 10.139225 5.634468 7.101284 46 H 2.470557 5.929262 8.088728 5.653118 4.805194 47 H 5.842532 9.924809 11.781182 3.486339 8.903302 48 H 4.862121 7.891088 10.091865 3.490395 7.224232 11 12 13 14 15 11 C 0.000000 12 C 2.543212 0.000000 13 C 2.521367 2.529930 0.000000 14 C 1.530792 3.902240 3.060374 0.000000 15 C 1.507550 2.889293 3.861771 2.490007 0.000000 16 C 3.166991 3.065038 1.393655 3.840900 4.493645 17 C 3.549192 3.660193 1.395459 3.584797 4.889374 18 C 3.671022 4.424649 5.880646 4.270194 2.216364 19 C 4.441278 4.372590 2.449596 4.854669 5.829163 20 C 4.723697 4.815686 2.436792 4.644542 6.145514 21 C 4.797489 2.527845 3.429887 6.002467 5.393638 22 C 3.914133 4.506207 6.162311 4.777114 2.434759 23 C 5.057145 5.073770 2.788916 5.162984 6.512880 24 C 4.940164 5.572015 7.020030 5.312887 3.585350 25 C 5.598247 3.473996 4.010333 6.515923 6.180168 26 C 6.159064 6.718729 8.317678 6.568711 4.720062 27 C 5.225798 5.822316 7.024979 5.366853 4.128037 28 C 7.354292 7.857918 9.423094 7.643305 5.971305 29 C 6.589167 7.104177 8.299344 6.633803 5.513654 30 C 7.537770 8.024898 9.414168 7.670366 6.301521 31 C 8.921713 9.362778 10.722785 8.982453 7.721675 32 H 1.095015 2.806820 2.643432 2.158836 2.117055 33 H 2.859314 1.092728 3.455165 4.189737 2.642358 34 H 2.721604 1.089887 2.897119 4.203659 3.033129 35 H 2.160573 4.172273 3.510863 1.090479 2.737975 36 H 2.170144 4.239850 2.691580 1.092364 3.443702 37 H 2.162307 4.697379 4.010482 1.092020 2.722665 38 H 3.227691 2.449701 2.686370 3.766668 3.750525 39 H 3.735924 3.916328 2.133526 3.579329 4.909399 40 H 5.159192 5.044427 3.426037 5.646062 6.479341 41 H 5.604836 5.734890 3.423539 5.341279 6.999906 42 H 4.941547 2.860838 3.750446 6.229308 5.528484 43 H 4.948905 5.363954 7.158939 5.825829 3.494338 44 H 6.457813 4.457137 4.797858 7.243218 7.037846 45 H 6.333560 6.889976 8.584228 6.861678 4.838688 46 H 4.581846 5.211809 6.173541 4.626726 3.728533 47 H 8.291309 8.766632 10.411025 8.611488 6.866189 48 H 7.061138 7.540387 8.550499 6.975290 6.151601 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.633963 6.768384 0.000000 19 C 1.383917 2.789557 7.991472 0.000000 20 C 2.756221 1.392137 8.107768 2.428068 0.000000 21 C 3.401655 4.182723 6.869602 4.128170 4.802277 22 C 6.651571 7.247708 1.368378 8.007239 8.521930 23 C 2.362395 2.386032 8.617438 1.386659 1.385373 24 C 7.910664 7.746907 1.475037 9.258137 9.118116 25 C 4.535236 4.151849 7.384345 5.131427 4.784205 26 C 9.125709 9.107820 2.507995 10.487277 10.474834 27 C 8.099018 7.517390 2.484406 9.395560 8.889960 28 C 10.321773 10.102377 3.778852 11.674811 11.480825 29 C 9.422638 8.689101 3.763822 10.700847 10.049020 30 C 10.454127 9.914912 4.266662 11.771205 11.287783 31 C 11.808181 11.140686 5.704608 13.109838 12.502236 32 H 2.765482 3.847013 4.314865 3.985647 4.811897 33 H 4.123181 4.470614 3.659420 5.449094 5.722208 34 H 2.941664 4.209323 4.680282 4.229371 5.209085 35 H 4.551848 3.776332 4.071838 5.568385 4.935455 36 H 3.381466 2.960255 5.335662 4.156959 3.804891 37 H 4.574110 4.591008 4.290582 5.532168 5.541991 38 H 3.963277 2.851605 4.918297 5.013143 4.165728 39 H 3.355069 1.083643 6.548526 3.873164 2.148379 40 H 2.153553 3.872187 8.655880 1.082677 3.413401 41 H 3.839256 2.167397 8.870789 3.400553 1.083198 42 H 3.334281 4.690847 7.094850 3.995518 5.201620 43 H 7.567034 8.282702 2.213668 8.914141 9.545319 44 H 5.409772 4.671508 8.125029 5.878485 5.187139 45 H 9.249109 9.499344 2.735319 10.613895 10.841115 46 H 7.330211 6.552161 2.673501 8.581959 7.913871 47 H 11.257861 11.135831 4.655107 12.619769 12.512906 48 H 9.761795 8.772982 4.633892 10.984436 10.098127 21 22 23 24 25 21 C 0.000000 22 C 6.837964 0.000000 23 C 4.754377 8.826054 0.000000 24 C 7.933916 2.536602 9.768958 0.000000 25 C 2.091839 7.702703 5.217211 8.162368 0.000000 26 C 9.019594 3.022659 11.072716 1.401352 9.329815 27 C 8.097289 3.766504 9.714997 1.400852 7.977229 28 C 10.095463 4.404346 12.175698 2.421933 10.203465 29 C 9.278139 4.947838 10.950035 2.422032 8.978614 30 C 10.211387 5.202878 12.119537 2.791764 10.043115 31 C 11.473572 6.616652 13.396682 4.229726 11.161825 32 H 4.769598 4.230251 4.838696 5.697149 5.925185 33 H 3.245847 3.817573 6.101751 4.691754 3.888739 34 H 2.642733 4.444645 5.187328 5.971266 4.134950 35 H 6.320958 4.870132 5.695544 4.864084 6.510873 36 H 5.983897 5.798541 4.303775 6.375874 6.461613 37 H 6.874671 4.677908 5.931486 5.331679 7.535790 38 H 3.770037 5.622894 5.057383 5.623372 3.250298 39 H 4.677603 7.218263 3.372254 7.355856 4.235426 40 H 4.580897 8.523505 2.163078 9.986423 5.830614 41 H 5.638585 9.389586 2.141549 9.782731 5.297620 42 H 1.081206 6.862241 4.879232 8.273280 3.152757 43 H 7.557843 1.079926 9.796526 2.941529 8.488820 44 H 3.136200 8.552114 5.751113 8.774479 1.080525 45 H 9.165820 2.727247 11.317533 2.161969 9.698066 46 H 7.450036 4.030806 8.804236 2.146719 7.213206 47 H 10.970985 5.068207 13.170307 3.406271 11.141426 48 H 9.605854 5.890021 11.101968 3.406710 9.080929 26 27 28 29 30 26 C 0.000000 27 C 2.416548 0.000000 28 C 1.385758 2.791339 0.000000 29 C 2.790969 1.386790 2.428583 0.000000 30 C 2.407484 2.407690 1.400224 1.399181 0.000000 31 C 3.721695 3.722266 2.455680 2.455145 1.437962 32 H 6.805038 6.152987 8.075338 7.531995 8.391843 33 H 5.793644 4.968565 6.892553 6.213098 7.071807 34 H 7.003282 6.437418 8.235312 7.758778 8.567114 35 H 6.183314 4.664873 7.124121 5.848118 6.979366 36 H 7.650547 6.351474 8.708538 7.587013 8.679783 37 H 6.460603 5.537803 7.554751 6.778422 7.692123 38 H 6.963310 5.266004 7.825899 6.356117 7.560837 39 H 8.746789 6.947214 9.633432 8.027006 9.312915 40 H 11.157300 10.230605 12.393195 11.562713 12.577902 41 H 11.163955 9.424287 12.096309 10.504365 11.795787 42 H 9.289106 8.598201 10.444614 9.833736 10.690959 43 H 2.916364 4.303699 4.246789 5.301855 5.276571 44 H 9.948715 8.445214 10.721549 9.337583 10.441136 45 H 1.084531 3.404033 2.134011 3.875372 3.386197 46 H 3.394493 1.083556 3.874816 2.148424 3.394321 47 H 2.149152 3.875411 1.084105 3.409311 2.156948 48 H 3.875150 2.150584 3.409200 1.084208 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.397326 3.329449 0.000000 34 H 9.945725 2.562388 1.782566 0.000000 35 H 8.228024 3.061579 4.269558 4.699667 0.000000 36 H 9.964452 2.502450 4.747965 4.521914 1.777469 37 H 9.004849 2.487874 4.909260 4.831489 1.774754 38 H 8.741225 4.038963 2.567758 3.506848 3.451208 39 H 10.469960 4.301630 4.513231 4.669867 3.447050 40 H 13.943031 4.520235 6.127471 4.695835 6.454232 41 H 12.946163 5.786249 6.576666 6.216403 5.487051 42 H 11.999860 4.678162 3.636821 2.534766 6.706729 43 H 6.618661 5.166346 4.632529 5.206515 5.932725 44 H 11.471697 6.865411 4.778364 5.186773 7.124949 45 H 4.587504 6.824883 5.999625 7.008371 6.637668 46 H 4.600664 5.593487 4.463102 5.936434 3.826252 47 H 2.674493 8.950491 7.788108 9.075999 8.138261 48 H 2.673106 8.068692 6.697609 8.297887 6.077474 36 37 38 39 40 36 H 0.000000 37 H 1.773960 0.000000 38 H 3.963942 4.801618 0.000000 39 H 3.097207 4.634560 2.389598 0.000000 40 H 4.975977 6.200652 5.988929 4.955775 0.000000 41 H 4.462414 6.232052 4.724812 2.501822 4.297690 42 H 6.204456 6.990905 4.581413 5.343292 4.210949 43 H 6.842791 5.655033 6.601229 8.273153 9.364233 44 H 7.148515 8.297002 3.767535 4.596504 6.606331 45 H 7.949221 6.658671 7.484099 9.250469 11.196074 46 H 5.536703 4.950416 4.343110 5.925144 9.468688 47 H 9.688239 8.459375 8.860699 10.693097 13.301006 48 H 7.843390 7.203372 6.447666 8.005596 11.902886 41 42 43 44 45 41 H 0.000000 42 H 6.124165 0.000000 43 H 10.431851 7.513634 0.000000 44 H 5.500701 4.169199 9.341533 0.000000 45 H 11.601777 9.313534 2.268091 10.396322 0.000000 46 H 8.402453 8.018488 4.773415 7.649474 4.295408 47 H 13.149407 11.273305 4.702943 11.670081 2.461302 48 H 10.448976 10.252086 6.321589 9.325206 4.959520 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.484564 4.301949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895335 0.0617425 0.0598089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6791863344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000056 0.000099 -0.000104 Rot= 1.000000 -0.000017 0.000023 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1345 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2312 1083. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88274953 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000029108 0.000004185 0.000020984 2 9 -0.000001077 0.000001515 -0.000026266 3 9 -0.000020640 -0.000008132 -0.000008167 4 8 0.000074005 -0.000027061 0.000004050 5 7 -0.000006503 0.000020266 -0.000074752 6 7 0.000008331 0.000028986 -0.000071814 7 7 0.000064933 -0.000019843 0.000019720 8 7 -0.000131442 0.000066384 0.000029865 9 7 -0.000020526 0.000052145 -0.000159274 10 6 -0.000033302 0.000010827 0.000005820 11 6 -0.000011508 -0.000024418 -0.000004211 12 6 0.000010597 -0.000016978 0.000021628 13 6 0.000014743 -0.000013597 0.000016437 14 6 -0.000006293 0.000019562 0.000007028 15 6 -0.000018167 -0.000014765 0.000024324 16 6 -0.000015493 -0.000008378 0.000011297 17 6 -0.000006853 -0.000008808 -0.000022350 18 6 0.000010485 -0.000019317 0.000006456 19 6 0.000013962 -0.000006587 0.000026141 20 6 0.000002017 0.000014289 -0.000008815 21 6 0.000029943 0.000039963 -0.000021067 22 6 -0.000021495 -0.000008613 -0.000013903 23 6 0.000022603 0.000015644 0.000006851 24 6 -0.000027671 0.000015546 -0.000002884 25 6 0.000020874 -0.000084765 0.000079700 26 6 0.000009652 -0.000015350 0.000033091 27 6 -0.000000843 0.000000131 -0.000025992 28 6 0.000080552 0.000000568 0.000025547 29 6 -0.000031406 0.000005853 -0.000024716 30 6 -0.000090729 0.000044376 -0.000166253 31 6 0.000072957 -0.000095742 0.000325982 32 1 0.000005466 0.000018282 -0.000022759 33 1 -0.000005992 -0.000004476 0.000009654 34 1 0.000005390 0.000010857 -0.000000221 35 1 0.000001737 -0.000004537 -0.000017843 36 1 0.000006975 0.000006807 0.000002448 37 1 -0.000002547 0.000007468 0.000000614 38 1 -0.000029728 -0.000004735 0.000005413 39 1 -0.000018321 0.000000335 -0.000004442 40 1 -0.000005220 -0.000002860 0.000003288 41 1 0.000001730 0.000003016 -0.000007047 42 1 0.000012401 0.000006284 -0.000005229 43 1 -0.000004741 -0.000008079 0.000009110 44 1 0.000002485 -0.000010371 0.000012392 45 1 0.000011765 0.000010149 -0.000021119 46 1 0.000015616 0.000007060 -0.000002442 47 1 -0.000006213 -0.000004292 0.000003587 48 1 -0.000011619 0.000001208 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325982 RMS 0.000044000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341503 RMS 0.000028638 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= 1.98D-07 DEPred=-8.05D-07 R=-2.46D-01 Trust test=-2.46D-01 RLast= 8.81D-03 DXMaxT set to 1.65D-01 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00294 0.00382 0.00471 0.00689 0.00914 Eigenvalues --- 0.00960 0.01080 0.01272 0.01424 0.01498 Eigenvalues --- 0.01580 0.01705 0.01752 0.01787 0.02004 Eigenvalues --- 0.02087 0.02101 0.02148 0.02150 0.02155 Eigenvalues --- 0.02183 0.02185 0.02194 0.02206 0.02209 Eigenvalues --- 0.02215 0.02235 0.02238 0.02270 0.02273 Eigenvalues --- 0.02284 0.02390 0.02433 0.02496 0.02528 Eigenvalues --- 0.02626 0.02687 0.03894 0.04880 0.04999 Eigenvalues --- 0.05451 0.05516 0.05640 0.05716 0.05974 Eigenvalues --- 0.06688 0.07369 0.08055 0.09143 0.12316 Eigenvalues --- 0.13786 0.15821 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16024 0.16059 0.16158 0.16853 Eigenvalues --- 0.17118 0.18762 0.19854 0.21446 0.22142 Eigenvalues --- 0.22468 0.22632 0.23262 0.23530 0.23762 Eigenvalues --- 0.24069 0.24238 0.24591 0.24896 0.24987 Eigenvalues --- 0.25000 0.25130 0.25558 0.25851 0.26768 Eigenvalues --- 0.27683 0.28433 0.28755 0.29275 0.29732 Eigenvalues --- 0.30673 0.31802 0.32489 0.33310 0.34350 Eigenvalues --- 0.34459 0.34569 0.34619 0.34832 0.35163 Eigenvalues --- 0.35371 0.35454 0.35481 0.35502 0.35573 Eigenvalues --- 0.35640 0.35716 0.35865 0.36005 0.36065 Eigenvalues --- 0.36247 0.38835 0.39909 0.41902 0.42451 Eigenvalues --- 0.42992 0.43373 0.45113 0.45549 0.46333 Eigenvalues --- 0.46626 0.46795 0.47158 0.47461 0.47635 Eigenvalues --- 0.47885 0.48134 0.48968 0.49465 0.52359 Eigenvalues --- 0.52803 0.53416 0.54922 0.56602 0.60462 Eigenvalues --- 0.62068 0.65478 1.29517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.64289913D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48682 0.57039 0.16495 -0.12082 -0.07017 RFO-DIIS coefs: 0.00021 -0.00365 -0.02773 Iteration 1 RMS(Cart)= 0.00152758 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29654 0.00001 -0.00020 0.00013 -0.00006 3.29647 R2 3.24142 -0.00003 -0.00007 0.00000 -0.00007 3.24135 R3 2.55376 -0.00003 -0.00009 0.00004 -0.00006 2.55370 R4 2.53305 0.00002 0.00015 -0.00007 0.00007 2.53313 R5 2.65976 0.00001 0.00015 -0.00012 0.00004 2.65979 R6 1.83936 0.00000 0.00001 -0.00000 0.00000 1.83936 R7 2.54950 -0.00008 0.00002 -0.00009 -0.00006 2.54944 R8 2.74180 0.00002 0.00017 -0.00012 0.00005 2.74185 R9 2.53483 0.00004 -0.00012 0.00011 -0.00001 2.53482 R10 2.44978 0.00005 0.00008 -0.00001 0.00008 2.44986 R11 2.60902 0.00002 -0.00005 0.00007 0.00002 2.60904 R12 2.49819 0.00002 0.00001 0.00000 0.00001 2.49820 R13 2.49991 0.00000 0.00013 -0.00008 0.00004 2.49995 R14 2.56156 0.00002 -0.00004 0.00006 0.00002 2.56158 R15 2.18838 0.00006 -0.00001 0.00003 0.00002 2.18840 R16 2.93962 -0.00003 -0.00017 0.00008 -0.00009 2.93953 R17 2.92470 0.00004 -0.00002 0.00006 0.00004 2.92475 R18 2.89474 0.00002 -0.00027 0.00033 0.00006 2.89480 R19 2.89278 -0.00002 -0.00010 0.00008 -0.00002 2.89275 R20 2.84886 -0.00000 0.00003 -0.00002 0.00000 2.84886 R21 2.06928 -0.00003 0.00007 -0.00011 -0.00004 2.06923 R22 2.06496 -0.00001 -0.00003 0.00002 -0.00001 2.06495 R23 2.05959 -0.00001 0.00006 -0.00008 -0.00002 2.05957 R24 2.63363 0.00000 -0.00009 0.00014 0.00005 2.63368 R25 2.63703 0.00004 -0.00010 0.00012 0.00002 2.63706 R26 2.06071 0.00001 -0.00002 0.00004 0.00002 2.06072 R27 2.06427 -0.00001 0.00005 -0.00006 -0.00001 2.06426 R28 2.06362 -0.00001 0.00002 -0.00003 -0.00001 2.06361 R29 2.61522 -0.00001 0.00006 -0.00006 -0.00000 2.61522 R30 2.63076 -0.00001 0.00006 -0.00004 0.00001 2.63077 R31 2.04779 -0.00001 0.00001 -0.00002 -0.00001 2.04778 R32 2.58586 0.00001 0.00004 -0.00002 0.00002 2.58588 R33 2.78742 0.00000 -0.00006 0.00007 0.00001 2.78742 R34 2.62041 0.00002 -0.00006 0.00006 0.00000 2.62041 R35 2.04596 0.00001 -0.00002 0.00003 0.00001 2.04597 R36 2.61798 0.00001 -0.00003 0.00002 -0.00001 2.61797 R37 2.04695 0.00001 -0.00003 0.00004 0.00001 2.04695 R38 2.04318 -0.00002 0.00000 -0.00002 -0.00002 2.04317 R39 2.04076 0.00001 -0.00002 0.00003 0.00001 2.04077 R40 2.64817 0.00004 -0.00001 0.00006 0.00005 2.64822 R41 2.64723 0.00003 -0.00016 0.00018 0.00003 2.64726 R42 2.04190 -0.00001 0.00001 -0.00002 -0.00001 2.04188 R43 2.61870 0.00000 0.00005 -0.00005 0.00000 2.61870 R44 2.04947 -0.00002 -0.00000 -0.00003 -0.00003 2.04944 R45 2.62065 -0.00001 0.00009 -0.00009 -0.00001 2.62065 R46 2.04762 -0.00001 0.00004 -0.00006 -0.00002 2.04760 R47 2.64604 0.00001 -0.00010 0.00012 0.00002 2.64606 R48 2.04866 -0.00000 -0.00002 0.00001 -0.00000 2.04866 R49 2.64407 0.00004 -0.00003 0.00006 0.00003 2.64410 R50 2.04886 -0.00000 -0.00004 0.00003 -0.00000 2.04885 R51 2.71736 -0.00003 0.00007 -0.00011 -0.00004 2.71732 A1 1.56123 -0.00000 0.00004 -0.00004 0.00001 1.56123 A2 1.87598 -0.00004 0.00008 -0.00024 -0.00016 1.87582 A3 2.09779 -0.00001 0.00012 -0.00011 0.00001 2.09780 A4 1.91337 0.00001 -0.00007 0.00012 0.00005 1.91342 A5 2.26346 0.00000 -0.00005 0.00001 -0.00004 2.26341 A6 1.95013 -0.00004 -0.00007 -0.00001 -0.00008 1.95005 A7 1.79342 -0.00005 0.00011 -0.00023 -0.00012 1.79329 A8 1.79241 -0.00011 0.00001 -0.00020 -0.00019 1.79222 A9 1.87198 -0.00003 0.00019 -0.00041 -0.00022 1.87176 A10 1.90143 0.00000 0.00026 -0.00033 -0.00007 1.90136 A11 1.92913 0.00002 0.00008 -0.00002 0.00006 1.92919 A12 1.92117 0.00001 0.00009 -0.00005 0.00004 1.92121 A13 1.91116 -0.00001 -0.00027 0.00033 0.00007 1.91123 A14 1.92818 0.00001 -0.00034 0.00044 0.00011 1.92828 A15 1.94109 -0.00000 -0.00005 0.00003 -0.00002 1.94106 A16 1.94892 -0.00000 0.00024 -0.00028 -0.00004 1.94889 A17 1.85785 -0.00000 -0.00001 0.00003 0.00003 1.85788 A18 1.92113 0.00000 0.00010 -0.00010 -0.00001 1.92113 A19 1.91085 0.00000 -0.00026 0.00023 -0.00003 1.91083 A20 1.88175 0.00001 -0.00004 0.00011 0.00007 1.88182 A21 1.92739 0.00002 0.00012 -0.00012 0.00000 1.92739 A22 1.89915 -0.00001 0.00003 -0.00006 -0.00003 1.89912 A23 1.87776 -0.00001 -0.00013 0.00010 -0.00003 1.87773 A24 1.89432 -0.00001 0.00009 -0.00005 0.00004 1.89436 A25 1.95322 0.00000 -0.00012 0.00018 0.00006 1.95328 A26 1.91138 -0.00000 0.00002 -0.00005 -0.00004 1.91134 A27 2.13222 -0.00002 -0.00034 0.00032 -0.00001 2.13221 A28 2.11548 0.00003 0.00023 -0.00019 0.00003 2.11551 A29 2.03549 -0.00001 0.00011 -0.00013 -0.00002 2.03547 A30 1.91787 0.00002 0.00008 0.00006 0.00013 1.91800 A31 1.92914 -0.00001 -0.00007 0.00004 -0.00003 1.92911 A32 1.91867 -0.00001 0.00002 -0.00006 -0.00004 1.91863 A33 1.90301 -0.00001 -0.00004 0.00001 -0.00004 1.90298 A34 1.89917 -0.00000 0.00001 -0.00002 -0.00001 1.89916 A35 1.89552 0.00001 0.00001 -0.00002 -0.00001 1.89550 A36 1.98875 0.00002 0.00004 0.00000 0.00004 1.98879 A37 2.11373 0.00000 -0.00011 0.00011 -0.00001 2.11373 A38 2.18069 -0.00002 0.00008 -0.00011 -0.00003 2.18066 A39 2.07460 -0.00001 -0.00016 0.00018 0.00001 2.07461 A40 2.04872 0.00000 0.00021 -0.00023 -0.00002 2.04870 A41 2.15983 0.00001 -0.00004 0.00005 0.00001 2.15984 A42 2.12739 0.00000 -0.00006 0.00007 0.00002 2.12740 A43 2.06342 0.00002 0.00016 -0.00007 0.00009 2.06352 A44 2.09234 -0.00002 -0.00011 -0.00000 -0.00011 2.09223 A45 2.00349 0.00001 0.00003 -0.00001 0.00002 2.00350 A46 2.07646 0.00002 -0.00005 0.00012 0.00006 2.07652 A47 2.20322 -0.00002 0.00003 -0.00011 -0.00008 2.20314 A48 2.04216 -0.00001 -0.00005 0.00002 -0.00002 2.04214 A49 2.11457 0.00001 -0.00004 0.00004 0.00000 2.11457 A50 2.12646 0.00000 0.00009 -0.00007 0.00002 2.12648 A51 2.06683 -0.00000 -0.00004 0.00001 -0.00003 2.06681 A52 2.12464 -0.00000 -0.00006 0.00003 -0.00003 2.12461 A53 2.09171 0.00001 0.00009 -0.00004 0.00006 2.09177 A54 1.92482 0.00005 0.00005 0.00004 0.00008 1.92490 A55 2.13978 -0.00003 0.00003 -0.00006 -0.00003 2.13975 A56 2.21856 -0.00002 -0.00007 0.00001 -0.00006 2.21850 A57 1.92116 0.00002 -0.00004 0.00005 0.00001 1.92117 A58 2.10978 -0.00002 -0.00007 0.00000 -0.00007 2.10972 A59 2.25220 0.00000 0.00011 -0.00005 0.00006 2.25226 A60 2.06662 -0.00000 -0.00004 0.00002 -0.00002 2.06660 A61 2.08190 -0.00001 -0.00003 0.00001 -0.00003 2.08187 A62 2.13466 0.00001 0.00007 -0.00003 0.00005 2.13471 A63 2.11787 -0.00002 0.00010 -0.00016 -0.00006 2.11781 A64 2.08543 0.00002 -0.00003 0.00009 0.00006 2.08549 A65 2.07988 0.00001 -0.00007 0.00007 0.00000 2.07988 A66 2.00056 0.00009 -0.00008 0.00027 0.00019 2.00075 A67 2.12492 -0.00005 0.00007 -0.00018 -0.00011 2.12481 A68 2.15769 -0.00004 0.00001 -0.00009 -0.00008 2.15761 A69 2.10624 0.00000 0.00005 -0.00004 0.00000 2.10625 A70 2.09984 0.00001 0.00000 0.00004 0.00004 2.09988 A71 2.07703 -0.00001 -0.00005 0.00001 -0.00004 2.07699 A72 2.10572 -0.00000 0.00005 -0.00002 0.00003 2.10574 A73 2.07699 0.00001 0.00003 0.00004 0.00007 2.07707 A74 2.10047 -0.00001 -0.00007 -0.00002 -0.00010 2.10037 A75 2.08687 -0.00003 0.00002 -0.00006 -0.00005 2.08682 A76 2.10246 0.00000 -0.00001 -0.00003 -0.00003 2.10243 A77 2.09384 0.00002 -0.00001 0.00009 0.00008 2.09392 A78 2.08718 -0.00002 0.00002 -0.00008 -0.00006 2.08712 A79 2.10315 -0.00000 -0.00003 0.00001 -0.00002 2.10313 A80 2.09285 0.00002 0.00000 0.00008 0.00008 2.09293 A81 2.10045 0.00003 -0.00006 0.00014 0.00008 2.10053 A82 2.09111 -0.00009 0.00001 -0.00009 -0.00008 2.09103 A83 2.09162 0.00006 0.00005 -0.00005 0.00000 2.09162 A84 3.13792 0.00034 0.00285 0.00107 0.00392 3.14184 A85 3.14158 0.00000 0.00003 -0.00003 -0.00000 3.14158 D1 0.00624 -0.00000 -0.00006 -0.00006 -0.00012 0.00612 D2 -3.13846 -0.00000 -0.00007 0.00004 -0.00002 -3.13848 D3 -0.00613 0.00000 0.00022 -0.00018 0.00004 -0.00609 D4 3.12637 0.00000 -0.00006 0.00010 0.00004 3.12641 D5 -2.89905 -0.00002 -0.00063 0.00003 -0.00060 -2.89964 D6 -0.82003 -0.00002 -0.00027 -0.00044 -0.00071 -0.82074 D7 1.30170 0.00000 -0.00047 -0.00012 -0.00058 1.30112 D8 3.02869 -0.00001 -0.00032 0.00024 -0.00008 3.02862 D9 0.01425 -0.00001 -0.00036 0.00016 -0.00019 0.01405 D10 -1.02037 -0.00000 -0.00008 0.00023 0.00015 -1.02022 D11 1.05714 0.00000 0.00012 0.00006 0.00018 1.05732 D12 3.12652 -0.00001 0.00008 0.00002 0.00010 3.12662 D13 1.96539 0.00001 -0.00003 0.00033 0.00030 1.96569 D14 -2.24028 0.00001 0.00017 0.00016 0.00033 -2.23996 D15 -0.17090 -0.00000 0.00013 0.00012 0.00025 -0.17065 D16 -0.02010 0.00002 0.00042 -0.00020 0.00022 -0.01989 D17 3.12880 0.00001 0.00002 0.00016 0.00018 3.12898 D18 -3.01879 0.00001 0.00036 -0.00028 0.00008 -3.01871 D19 0.13011 0.00000 -0.00004 0.00008 0.00004 0.13015 D20 -0.00443 0.00000 -0.00012 0.00028 0.00016 -0.00427 D21 3.14041 0.00000 -0.00011 0.00017 0.00006 3.14047 D22 -0.00050 -0.00000 0.00030 -0.00043 -0.00013 -0.00063 D23 -3.13482 0.00000 0.00013 -0.00019 -0.00007 -3.13489 D24 -0.00418 0.00001 0.00019 -0.00008 0.00011 -0.00407 D25 3.13219 0.00001 0.00006 0.00004 0.00010 3.13229 D26 0.01619 -0.00001 -0.00028 0.00014 -0.00014 0.01605 D27 -3.13312 -0.00000 0.00015 -0.00024 -0.00010 -3.13322 D28 -0.00736 0.00000 0.00005 -0.00004 0.00001 -0.00735 D29 3.13957 0.00000 0.00019 -0.00016 0.00003 3.13960 D30 -0.92840 -0.00001 -0.00120 -0.00011 -0.00131 -0.92971 D31 1.22519 -0.00001 -0.00094 -0.00042 -0.00136 1.22383 D32 -3.00860 -0.00000 -0.00086 -0.00043 -0.00128 -3.00988 D33 -2.99468 -0.00000 -0.00168 0.00055 -0.00113 -2.99580 D34 -0.84109 -0.00001 -0.00142 0.00024 -0.00118 -0.84226 D35 1.20831 0.00000 -0.00133 0.00024 -0.00110 1.20721 D36 1.16554 -0.00001 -0.00115 -0.00018 -0.00133 1.16421 D37 -2.96405 -0.00001 -0.00089 -0.00050 -0.00138 -2.96543 D38 -0.91466 -0.00000 -0.00080 -0.00050 -0.00130 -0.91596 D39 1.29005 0.00001 -0.00013 0.00016 0.00003 1.29008 D40 -0.79040 0.00001 -0.00030 0.00034 0.00004 -0.79036 D41 -2.90175 0.00002 -0.00030 0.00032 0.00003 -2.90172 D42 -2.94507 -0.00001 0.00031 -0.00056 -0.00025 -2.94532 D43 1.25767 -0.00001 0.00014 -0.00038 -0.00024 1.25743 D44 -0.85368 -0.00001 0.00014 -0.00040 -0.00026 -0.85393 D45 -0.83226 -0.00001 -0.00018 0.00011 -0.00007 -0.83233 D46 -2.91271 -0.00001 -0.00035 0.00029 -0.00006 -2.91277 D47 1.25913 -0.00001 -0.00035 0.00028 -0.00007 1.25905 D48 -3.04321 -0.00002 0.00021 -0.00000 0.00021 -3.04301 D49 0.09925 -0.00001 0.00038 -0.00021 0.00018 0.09943 D50 1.18138 0.00001 0.00009 0.00031 0.00040 1.18178 D51 -1.95934 0.00001 0.00027 0.00010 0.00037 -1.95897 D52 -0.93736 0.00000 0.00037 -0.00014 0.00023 -0.93713 D53 2.20510 0.00001 0.00054 -0.00034 0.00020 2.20530 D54 1.10644 -0.00000 0.00007 -0.00019 -0.00012 1.10632 D55 -0.99468 -0.00000 0.00012 -0.00026 -0.00014 -0.99482 D56 -3.08700 0.00000 0.00014 -0.00022 -0.00008 -3.08707 D57 -1.06296 0.00001 -0.00027 0.00022 -0.00005 -1.06301 D58 3.11911 0.00000 -0.00022 0.00015 -0.00007 3.11904 D59 1.02680 0.00001 -0.00020 0.00019 -0.00001 1.02679 D60 -3.12851 -0.00001 -0.00013 0.00001 -0.00012 -3.12863 D61 1.05356 -0.00001 -0.00008 -0.00006 -0.00014 1.05342 D62 -1.03876 -0.00000 -0.00006 -0.00002 -0.00007 -1.03883 D63 1.86239 0.00000 -0.00002 0.00007 0.00005 1.86244 D64 -1.28266 0.00001 -0.00002 0.00018 0.00015 -1.28251 D65 -2.25593 -0.00000 0.00015 -0.00017 -0.00001 -2.25595 D66 0.88220 -0.00000 0.00015 -0.00005 0.00009 0.88229 D67 -0.17255 0.00000 -0.00012 0.00012 -0.00001 -0.17256 D68 2.96558 0.00000 -0.00013 0.00023 0.00010 2.96568 D69 0.00749 0.00000 -0.00012 0.00014 0.00002 0.00751 D70 3.14019 0.00000 0.00004 -0.00008 -0.00004 3.14014 D71 -3.13493 -0.00000 -0.00028 0.00033 0.00005 -3.13488 D72 -0.00224 -0.00000 -0.00013 0.00012 -0.00001 -0.00225 D73 3.14065 0.00000 0.00002 0.00005 0.00007 3.14072 D74 0.00785 -0.00000 0.00007 -0.00001 0.00006 0.00791 D75 -0.00012 0.00000 0.00019 -0.00014 0.00004 -0.00008 D76 -3.13292 0.00000 0.00024 -0.00020 0.00003 -3.13289 D77 3.13583 -0.00000 0.00015 -0.00023 -0.00008 3.13575 D78 -0.00413 -0.00000 0.00010 -0.00017 -0.00007 -0.00420 D79 0.00301 -0.00000 0.00001 -0.00002 -0.00002 0.00300 D80 -3.13695 -0.00000 -0.00005 0.00004 -0.00001 -3.13696 D81 0.00152 -0.00000 -0.00012 0.00007 -0.00004 0.00147 D82 -3.13969 0.00000 -0.00005 0.00008 0.00002 -3.13967 D83 3.13418 -0.00000 -0.00017 0.00013 -0.00003 3.13414 D84 -0.00703 0.00000 -0.00010 0.00013 0.00003 -0.00700 D85 0.00515 -0.00000 -0.00034 0.00038 0.00004 0.00519 D86 -3.12639 0.00000 -0.00002 0.00007 0.00004 -3.12635 D87 3.13885 -0.00000 -0.00015 0.00012 -0.00003 3.13882 D88 0.00731 -0.00000 0.00016 -0.00019 -0.00003 0.00728 D89 -2.95393 -0.00001 0.00025 -0.00049 -0.00024 -2.95417 D90 0.18787 -0.00001 0.00016 -0.00046 -0.00030 0.18757 D91 0.19585 -0.00000 0.00005 -0.00022 -0.00017 0.19568 D92 -2.94554 -0.00001 -0.00004 -0.00019 -0.00023 -2.94577 D93 3.14117 -0.00000 -0.00001 -0.00004 -0.00005 3.14112 D94 -0.00147 0.00000 0.00007 -0.00006 0.00002 -0.00145 D95 -0.00207 -0.00000 0.00004 -0.00010 -0.00005 -0.00212 D96 3.13848 0.00000 0.00013 -0.00012 0.00001 3.13849 D97 3.13985 0.00001 0.00007 0.00001 0.00008 3.13992 D98 -0.00069 0.00000 -0.00002 0.00003 0.00001 -0.00068 D99 -0.00212 0.00000 0.00000 0.00001 0.00001 -0.00211 D100 3.14052 -0.00000 -0.00008 0.00003 -0.00005 3.14047 D101 -3.13328 -0.00000 -0.00006 -0.00001 -0.00006 -3.13334 D102 0.02147 -0.00000 -0.00003 -0.00007 -0.00011 0.02136 D103 0.00811 0.00000 0.00003 -0.00004 -0.00000 0.00811 D104 -3.12033 -0.00000 0.00006 -0.00010 -0.00005 -3.12037 D105 3.13503 0.00000 0.00006 0.00001 0.00006 3.13509 D106 -0.00370 0.00000 0.00006 0.00002 0.00008 -0.00362 D107 -0.00636 -0.00000 -0.00003 0.00004 0.00000 -0.00636 D108 3.13810 0.00000 -0.00003 0.00005 0.00002 3.13812 D109 -0.00449 -0.00000 -0.00003 0.00002 -0.00000 -0.00449 D110 -3.13945 -0.00000 0.00000 -0.00001 -0.00001 -3.13946 D111 3.12412 0.00000 -0.00005 0.00009 0.00004 3.12416 D112 -0.01084 0.00000 -0.00002 0.00005 0.00003 -0.01081 D113 0.00104 0.00000 0.00002 -0.00002 -0.00000 0.00104 D114 -3.13879 0.00000 -0.00001 0.00001 -0.00000 -3.13879 D115 3.13973 -0.00000 0.00002 -0.00004 -0.00002 3.13971 D116 -0.00010 -0.00000 -0.00001 -0.00000 -0.00002 -0.00012 D117 -0.00095 -0.00000 0.00002 -0.00001 0.00001 -0.00095 D118 -3.13937 -0.00000 0.00006 -0.00005 0.00001 -3.13936 D119 3.13404 0.00000 -0.00001 0.00003 0.00001 3.13405 D120 -0.00438 -0.00000 0.00002 -0.00001 0.00001 -0.00436 D121 0.00267 0.00000 -0.00002 0.00001 -0.00000 0.00266 D122 3.14109 -0.00000 -0.00005 0.00005 -0.00001 3.14108 D123 -3.14068 0.00000 0.00002 -0.00002 -0.00000 -3.14068 D124 -0.00226 0.00000 -0.00002 0.00001 -0.00001 -0.00227 Item Value Threshold Converged? Maximum Force 0.000342 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.009896 0.000006 NO RMS Displacement 0.001528 0.000004 NO Predicted change in Energy=-8.150025D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758702 -1.550296 2.613558 2 9 0 -3.556009 -0.925297 1.740470 3 9 0 -6.938709 -0.986186 -1.491791 4 8 0 -0.783315 0.306363 -1.221147 5 7 0 -2.204118 2.004758 0.783895 6 7 0 1.569326 -1.036726 0.238937 7 7 0 -1.993981 2.742463 -0.325934 8 7 0 -3.830269 3.465979 0.762001 9 7 0 8.696837 0.781025 -1.731639 10 6 0 -1.506720 -0.179795 -0.115978 11 6 0 -0.867511 -1.537889 0.292277 12 6 0 -1.388339 0.834165 1.047326 13 6 0 -2.976250 -0.397898 -0.489493 14 6 0 -0.784126 -2.492061 -0.901828 15 6 0 0.499032 -1.349332 0.900321 16 6 0 -3.934817 -0.765015 0.453228 17 6 0 -3.420065 -0.237293 -1.802722 18 6 0 2.669465 -0.932462 1.066590 19 6 0 -5.270229 -0.968846 0.152643 20 6 0 -4.751805 -0.432826 -2.158107 21 6 0 -3.307655 2.438503 1.411060 22 6 0 2.417004 -1.173443 2.389721 23 6 0 -5.651712 -0.795343 -1.169171 24 6 0 3.974156 -0.573988 0.479203 25 6 0 -2.993013 3.607684 -0.294590 26 6 0 5.158809 -0.669644 1.221704 27 6 0 4.034035 -0.128305 -0.847526 28 6 0 6.376026 -0.319980 0.659170 29 6 0 5.246796 0.222367 -1.421477 30 6 0 6.421147 0.128190 -0.666640 31 6 0 7.681744 0.489761 -1.256419 32 1 0 -1.519060 -1.969054 1.059471 33 1 0 -0.344082 1.144413 1.132867 34 1 0 -1.720122 0.407814 1.993886 35 1 0 -0.126033 -2.075006 -1.664809 36 1 0 -1.774409 -2.651999 -1.334269 37 1 0 -0.384355 -3.456191 -0.580680 38 1 0 -1.026153 1.241267 -1.341112 39 1 0 -2.694780 0.039915 -2.558624 40 1 0 -5.980588 -1.249546 0.919973 41 1 0 -5.093156 -0.309153 -3.178650 42 1 0 -3.676587 1.985674 2.320907 43 1 0 3.096535 -1.142861 3.228499 44 1 0 -3.113933 4.364235 -1.056514 45 1 0 5.136447 -1.031117 2.243962 46 1 0 3.116875 -0.058445 -1.420246 47 1 0 7.290555 -0.397235 1.236185 48 1 0 5.290005 0.569470 -2.447710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446306 0.000000 3 F 8.741982 4.679090 0.000000 4 O 4.531000 4.239810 6.295459 0.000000 5 N 4.976382 3.365689 6.044902 2.987209 0.000000 6 N 2.561190 5.341917 8.682433 3.077443 4.877139 7 N 5.886056 4.490258 6.301776 2.863861 1.349106 8 N 7.046271 4.507319 5.879095 4.816636 2.186324 9 N 9.345041 12.849098 15.736927 9.505745 11.254166 10 C 3.802733 2.863871 5.661240 1.407502 2.463414 11 C 2.834267 3.114571 6.351906 2.387217 3.818187 12 C 3.570507 2.876621 6.369255 2.406366 1.450924 13 C 4.990673 2.363685 4.129379 2.416663 2.826740 14 C 3.952870 4.137611 6.363538 2.816584 5.007936 15 C 1.744419 4.162813 7.821385 2.981000 4.309349 16 C 5.226166 1.351362 3.585440 3.726036 3.282727 17 C 6.220097 3.611931 3.610869 2.754313 3.632617 18 C 2.534925 6.261844 9.943098 4.323207 5.697279 19 C 6.537751 2.337015 2.342710 4.862700 4.317619 20 C 7.374498 4.107476 2.352176 4.144057 4.592156 21 C 5.821664 3.389003 5.774045 4.224550 1.341366 22 C 1.715251 6.013317 10.130674 5.046804 5.833901 23 C 7.481471 3.588157 1.340472 4.991768 4.851900 24 C 3.980929 7.643141 11.097087 5.128327 6.701779 25 C 7.009811 5.000635 6.172962 4.079215 2.086829 26 C 4.698271 8.733986 12.402144 6.498380 7.845813 27 C 4.972824 8.058641 11.025069 4.851329 6.791616 28 C 6.073520 10.009043 13.503801 7.428598 8.890379 29 C 6.290217 9.423609 12.245492 6.034023 7.972246 30 C 6.755761 10.317347 13.431622 7.227967 8.945432 31 C 8.189449 11.716264 14.696649 8.467119 10.207271 32 H 2.789040 2.387959 6.070219 3.304551 4.041835 33 H 3.266503 3.869025 7.410626 2.537052 2.078872 34 H 3.219123 2.282956 6.428595 3.350274 2.061204 35 H 4.400285 4.968148 6.901305 2.509935 5.192212 36 H 4.818271 3.950901 5.428604 3.122013 5.133873 37 H 3.891294 4.674672 7.063329 3.837471 5.915705 38 H 5.159259 4.537655 6.320013 0.973349 2.546797 39 H 6.419250 4.489494 4.494658 2.348092 3.908169 40 H 6.955337 2.580104 2.608440 5.832400 4.987057 41 H 8.326725 5.190394 2.590354 4.773406 5.422406 42 H 5.679834 2.970723 5.831814 4.872089 2.128599 43 H 2.451453 6.820404 11.091069 6.078884 6.631781 44 H 7.965451 5.999808 6.591311 4.682436 3.127619 45 H 4.423890 8.707668 12.639908 6.988520 8.076647 46 H 4.904913 7.434307 10.098544 3.922270 6.117843 47 H 6.774350 10.871113 14.500368 8.468820 9.804232 48 H 7.116358 9.900866 12.364275 6.201524 8.286447 6 7 8 9 10 6 N 0.000000 7 N 5.224798 0.000000 8 N 7.050077 2.253670 0.000000 9 N 7.615038 10.959783 13.052035 0.000000 10 C 3.212842 2.970033 4.411508 10.375264 0.000000 11 C 2.488411 4.469064 5.834147 10.047406 1.555531 12 C 3.591867 2.427807 3.601511 10.461178 1.547709 13 C 4.647685 3.294460 4.150317 11.798040 1.531862 14 C 2.993006 5.403300 6.895329 10.064310 2.546817 15 C 1.296411 4.945867 6.476820 8.869591 2.534505 16 C 5.515010 4.083666 4.243534 12.912109 2.561666 17 C 5.449907 3.618503 4.523306 12.159825 2.551333 18 C 1.380647 6.098519 7.854018 6.862605 4.405167 19 C 6.840436 4.973594 4.702390 14.201813 3.854706 20 C 6.787284 4.587473 4.957514 13.510044 3.842512 21 C 6.102133 2.198926 1.322917 12.519250 3.525720 22 C 2.315841 6.493527 7.949976 7.761563 4.760406 23 C 7.361007 5.158111 5.020553 14.445836 4.320773 24 C 2.460703 6.875010 8.792631 5.387727 5.527172 25 C 6.532238 1.321989 1.355530 12.112295 4.072588 26 C 3.739647 8.074655 9.905464 4.831596 6.816055 27 C 2.842608 6.697040 8.795268 4.832210 5.589077 28 C 4.877980 8.966940 10.886345 3.509180 7.922006 29 C 4.226828 7.744673 9.883406 3.508715 6.890286 30 C 5.071220 8.818441 10.875357 2.595993 7.952934 31 C 6.475176 9.977983 12.060612 1.158051 9.283145 32 H 3.328759 4.933892 5.913524 10.941562 2.140860 33 H 3.036052 2.721034 4.204843 9.490820 2.159830 34 H 3.998376 3.302597 3.914414 11.069411 2.200534 35 H 2.752548 5.337586 7.093186 9.273857 2.810159 36 H 4.032945 5.492282 6.786057 11.026810 2.769057 37 H 3.215968 6.409298 7.848157 10.086960 3.494341 38 H 3.797673 2.054475 4.151565 9.741708 1.936831 39 H 5.212303 3.574882 4.904467 11.445614 2.725120 40 H 7.583555 5.777668 5.185075 15.052611 4.715195 41 H 7.523160 5.201464 5.601360 13.908495 4.717967 42 H 6.402273 3.226400 2.155252 13.075776 3.916119 43 H 3.358737 7.324144 8.677882 7.724486 5.770873 44 H 7.265087 2.101948 2.151046 12.360804 4.910800 45 H 4.092005 8.466834 10.140122 5.636101 7.101108 46 H 2.470795 5.929878 8.089906 5.651341 4.805566 47 H 5.842595 9.924744 11.782275 3.489112 8.903239 48 H 4.862241 7.891786 10.093137 3.487695 7.224530 11 12 13 14 15 11 C 0.000000 12 C 2.543226 0.000000 13 C 2.521412 2.530070 0.000000 14 C 1.530779 3.902314 3.059566 0.000000 15 C 1.507551 2.889885 3.861915 2.489993 0.000000 16 C 3.167270 3.065107 1.393681 3.840015 4.494478 17 C 3.549098 3.660424 1.395470 3.583820 4.889007 18 C 3.671009 4.425733 5.880582 4.270165 2.216350 19 C 4.441534 4.372685 2.449624 4.853577 5.829936 20 C 4.723694 4.815908 2.436819 4.643400 6.145344 21 C 4.797673 2.527841 3.430321 6.002342 5.394387 22 C 3.914094 4.507010 6.162672 4.777057 2.434721 23 C 5.057250 5.073904 2.788911 5.161756 6.513167 24 C 4.940222 5.573330 7.019795 5.312956 3.585385 25 C 5.598133 3.473921 4.010356 6.515736 6.180145 26 C 6.159076 6.719894 8.317524 6.568795 4.720041 27 C 5.226016 5.823998 7.024597 5.367026 4.128211 28 C 7.354369 7.859267 9.422874 7.643457 5.971330 29 C 6.589401 7.105934 8.298904 6.634017 5.513823 30 C 7.537897 8.026465 9.413778 7.670528 6.301578 31 C 8.921861 9.364415 10.722358 8.982648 7.721732 32 H 1.094991 2.806291 2.644092 2.158786 2.117092 33 H 2.859251 1.092722 3.455297 4.190175 2.642666 34 H 2.721797 1.089877 2.897275 4.203632 3.034483 35 H 2.160664 4.172812 3.509671 1.090487 2.738102 36 H 2.170104 4.239620 2.690546 1.092357 3.443670 37 H 2.162262 4.697397 4.009912 1.092016 2.722608 38 H 3.227512 2.449805 2.686074 3.766867 3.749855 39 H 3.735774 3.916694 2.133590 3.578614 4.908639 40 H 5.159525 5.044485 3.426069 5.645000 6.480418 41 H 5.604748 5.735130 3.423555 5.340107 6.999467 42 H 4.941835 2.860780 3.751031 6.229162 5.529567 43 H 4.948850 5.364722 7.159410 5.825760 3.494291 44 H 6.457609 4.457041 4.797747 7.242978 7.037582 45 H 6.333515 6.890866 8.584206 6.861744 4.838621 46 H 4.582229 5.213694 6.173143 4.626991 3.728876 47 H 8.291327 8.767851 10.410824 8.611613 6.866155 48 H 7.061409 7.542255 8.549935 6.975514 6.151791 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634816 6.767465 0.000000 19 C 1.383916 2.789575 7.992206 0.000000 20 C 2.756245 1.392144 8.107007 2.428095 0.000000 21 C 3.401955 4.183410 6.870810 4.128600 4.803025 22 C 6.653002 7.247366 1.368387 8.008740 8.521917 23 C 2.362377 2.386013 8.617390 1.386660 1.385368 24 C 7.911322 7.745647 1.475042 9.258575 9.116893 25 C 4.535055 4.152190 7.384402 5.131311 4.784534 26 C 9.126537 9.106654 2.507980 10.487956 10.473752 27 C 8.099380 7.515842 2.484465 9.395540 8.888270 28 C 10.322497 10.101047 3.778852 11.675309 11.479478 29 C 9.422922 8.687411 3.763874 10.700685 10.047086 30 C 10.454564 9.913310 4.266637 11.771278 11.286013 31 C 11.808550 11.138995 5.704563 13.109790 12.500295 32 H 2.766428 3.847722 4.314894 3.986731 4.812842 33 H 4.123251 4.470846 3.660502 5.449185 5.722430 34 H 2.941773 4.209537 4.682380 4.229495 5.209302 35 H 4.550713 3.774500 4.071948 5.566819 4.933342 36 H 3.379825 2.959466 5.335629 4.155077 3.803726 37 H 4.573530 4.590232 4.290515 5.531403 5.541087 38 H 3.962972 2.851322 4.917288 5.012791 4.165399 39 H 3.355123 1.083637 6.546970 3.873177 2.148314 40 H 2.153556 3.872210 8.657105 1.082681 3.413431 41 H 3.839283 2.167389 8.869547 3.400597 1.083200 42 H 3.334846 4.691663 7.096562 3.996279 5.202576 43 H 7.568673 8.282470 2.213709 8.915936 9.545476 44 H 5.409471 4.671681 8.124670 5.878216 5.187285 45 H 9.250155 9.498405 2.735313 10.614914 10.840374 46 H 7.330450 6.550561 2.673656 8.581743 7.912062 47 H 11.258653 11.134537 4.655073 12.620384 12.511632 48 H 9.761845 8.771100 4.633934 10.983933 10.095862 21 22 23 24 25 21 C 0.000000 22 C 6.839272 0.000000 23 C 4.754993 8.826825 0.000000 24 C 7.935252 2.536562 9.768494 0.000000 25 C 2.091704 7.702790 5.217300 8.162511 0.000000 26 C 9.020944 3.022511 11.072463 1.401378 9.329891 27 C 8.098773 3.766547 9.714015 1.400867 7.977641 28 C 10.096942 4.404210 12.175191 2.421960 10.203680 29 C 9.279717 4.947851 10.948830 2.422060 8.979126 30 C 10.212931 5.202764 12.118555 2.791733 10.043491 31 C 11.475188 6.616501 13.395528 4.229676 11.162303 32 H 4.769617 4.230267 4.839758 5.697222 5.925034 33 H 3.245739 3.817818 6.101882 4.693332 3.888723 34 H 2.642659 4.446669 5.187477 5.973525 4.134796 35 H 6.321032 4.870222 5.693533 4.864298 6.510763 36 H 5.983384 5.798462 4.302082 6.375955 6.461390 37 H 6.874601 4.677802 5.930556 5.331704 7.535601 38 H 3.770023 5.621856 5.056989 5.622436 3.250181 39 H 4.678379 7.217249 3.372193 7.353909 4.236008 40 H 4.581206 8.525579 2.163096 9.987372 5.830391 41 H 5.639420 9.389155 2.141581 9.780908 5.298115 42 H 1.081197 6.864153 4.880145 8.275120 3.152620 43 H 7.559292 1.079930 9.797556 2.941508 8.488959 44 H 3.136063 8.551823 5.751023 8.774137 1.080518 45 H 9.167052 2.727063 11.317661 2.162004 9.697981 46 H 7.451551 4.030990 8.803077 2.146770 7.213760 47 H 10.972422 5.068003 13.169909 3.406283 11.141563 48 H 9.607452 5.890044 11.100385 3.406725 9.081578 26 27 28 29 30 26 C 0.000000 27 C 2.416584 0.000000 28 C 1.385759 2.791379 0.000000 29 C 2.791026 1.386787 2.428660 0.000000 30 C 2.407463 2.407657 1.400237 1.399196 0.000000 31 C 3.721629 3.722228 2.455619 2.455141 1.437942 32 H 6.805051 6.153199 8.075399 7.532213 8.391947 33 H 5.794869 4.970883 6.894106 6.215526 7.073844 34 H 7.005488 6.439827 8.237643 7.761252 8.569530 35 H 6.183571 4.665165 7.124449 5.848455 6.979684 36 H 7.650636 6.351690 8.708714 7.587285 8.679995 37 H 6.460657 5.537888 7.554853 6.778539 7.692206 38 H 6.962281 5.265440 7.825016 6.355668 7.560168 39 H 8.744896 6.945006 9.631367 8.024651 9.310613 40 H 11.158561 10.231027 12.394274 11.563005 12.578495 41 H 11.162251 9.421914 12.094260 10.501656 11.793246 42 H 9.291026 8.600091 10.446647 9.835723 10.692984 43 H 2.916185 4.303744 4.246604 5.301862 5.276431 44 H 9.948289 8.445119 10.721229 9.337562 10.440969 45 H 1.084516 3.404069 2.133972 3.875415 3.386156 46 H 3.394548 1.083546 3.874847 2.148354 3.394256 47 H 2.149130 3.875448 1.084102 3.409402 2.157007 48 H 3.875205 2.150567 3.409291 1.084206 2.155556 31 32 33 34 35 31 C 0.000000 32 H 9.801220 0.000000 33 H 8.399474 3.328609 0.000000 34 H 9.948180 2.561847 1.782531 0.000000 35 H 8.228378 3.061609 4.270737 4.700166 0.000000 36 H 9.964715 2.502320 4.748193 4.521285 1.777447 37 H 9.004950 2.487816 4.909524 4.831480 1.774750 38 H 8.740676 4.038802 2.568107 3.506914 3.451473 39 H 10.467586 4.302195 4.513623 4.670187 3.445324 40 H 13.943501 4.521326 6.127525 4.695925 6.452775 41 H 12.943389 5.787150 6.576909 6.216633 5.484730 42 H 12.001946 4.678249 3.636584 2.534628 6.706824 43 H 6.618466 5.166333 4.632618 5.208555 5.932816 44 H 11.471624 6.865243 4.778359 5.186609 7.124703 45 H 4.587404 6.824846 6.000306 7.010392 6.637913 46 H 4.600588 5.593863 4.465812 5.938874 3.826588 47 H 2.674484 8.950484 7.789419 9.078244 8.138579 48 H 2.673190 8.068940 6.700301 8.300348 6.077801 36 37 38 39 40 36 H 0.000000 37 H 1.773942 0.000000 38 H 3.964524 4.801695 0.000000 39 H 3.097181 4.633906 2.389538 0.000000 40 H 4.973975 6.199925 5.988579 4.955793 0.000000 41 H 4.461474 6.231060 4.724495 2.501697 4.297741 42 H 6.203757 6.990844 4.581411 5.344131 4.211613 43 H 6.842693 5.654904 6.600149 8.272187 9.366688 44 H 7.148357 8.296751 3.767326 4.596930 6.605963 45 H 7.949272 6.658742 7.482923 9.248787 11.197729 46 H 5.537017 4.950571 4.342832 5.922913 9.468853 47 H 9.688383 8.459459 8.859728 10.691052 13.302243 48 H 7.843695 7.203479 6.447459 8.003094 11.902789 41 42 43 44 45 41 H 0.000000 42 H 6.125196 0.000000 43 H 10.431571 7.515759 0.000000 44 H 5.501031 4.169066 9.341271 0.000000 45 H 11.600462 9.315391 2.267827 10.395756 0.000000 46 H 8.399967 8.020334 4.773594 7.649533 4.295484 47 H 13.147427 11.275330 4.702668 11.669680 2.461220 48 H 10.445874 10.254029 6.321609 9.325333 4.959561 46 47 48 46 H 0.000000 47 H 4.958933 0.000000 48 H 2.484443 4.302069 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894161 0.0617413 0.0598141 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6393706659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000036 0.000067 -0.000292 Rot= 1.000000 -0.000009 -0.000006 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 5.15D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275035 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018663 -0.000005552 0.000025450 2 9 0.000012077 -0.000006479 -0.000010133 3 9 0.000005157 -0.000001618 0.000000230 4 8 0.000021526 -0.000003856 -0.000003769 5 7 0.000014310 -0.000015496 -0.000023508 6 7 0.000000985 -0.000006203 -0.000030152 7 7 0.000003737 -0.000006481 0.000023089 8 7 -0.000046277 0.000024153 0.000014695 9 7 0.000027448 0.000008235 -0.000012584 10 6 -0.000008331 0.000016588 -0.000009805 11 6 -0.000009130 -0.000023819 -0.000006874 12 6 0.000001243 -0.000012327 0.000020441 13 6 0.000009230 0.000002097 0.000036543 14 6 -0.000005853 0.000004297 0.000000675 15 6 -0.000008212 0.000016146 -0.000004475 16 6 -0.000003486 0.000006039 -0.000010287 17 6 -0.000010126 -0.000006540 -0.000019577 18 6 0.000008721 -0.000004565 0.000008535 19 6 0.000015864 -0.000004187 0.000017675 20 6 0.000014682 0.000010447 -0.000000515 21 6 -0.000000430 0.000021573 -0.000006641 22 6 -0.000011097 -0.000005890 -0.000011966 23 6 -0.000016011 0.000003023 -0.000003193 24 6 -0.000012192 0.000007322 0.000002181 25 6 0.000009216 -0.000017084 0.000021122 26 6 -0.000000110 -0.000009330 0.000020183 27 6 0.000004901 -0.000002006 -0.000012417 28 6 0.000025103 -0.000000016 0.000007064 29 6 -0.000010238 0.000008166 -0.000020860 30 6 0.000004819 0.000000743 -0.000001213 31 6 -0.000044862 -0.000006275 0.000016754 32 1 -0.000008414 0.000007706 -0.000008288 33 1 -0.000001704 -0.000006617 0.000001618 34 1 0.000002626 0.000003184 0.000002820 35 1 0.000002203 0.000001862 -0.000008780 36 1 0.000008240 0.000000359 0.000001814 37 1 0.000001191 0.000003579 -0.000002338 38 1 -0.000014345 -0.000001522 -0.000005804 39 1 -0.000006262 0.000002928 -0.000000862 40 1 -0.000003403 -0.000001643 -0.000000336 41 1 -0.000001297 0.000002699 -0.000002408 42 1 0.000009265 -0.000001987 -0.000001516 43 1 -0.000002486 -0.000006988 0.000002769 44 1 0.000000638 -0.000002619 0.000008096 45 1 0.000003925 0.000004340 -0.000013089 46 1 0.000004231 0.000003607 0.000000478 47 1 -0.000003109 -0.000002228 -0.000001473 48 1 -0.000002627 0.000002236 0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046277 RMS 0.000012159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038279 RMS 0.000008151 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= -8.17D-07 DEPred=-8.15D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.76D-03 DXMaxT set to 1.65D-01 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00302 0.00438 0.00493 0.00708 0.00871 Eigenvalues --- 0.00973 0.01072 0.01301 0.01382 0.01508 Eigenvalues --- 0.01584 0.01710 0.01744 0.01790 0.02006 Eigenvalues --- 0.02092 0.02102 0.02149 0.02154 0.02170 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02208 Eigenvalues --- 0.02215 0.02236 0.02242 0.02272 0.02277 Eigenvalues --- 0.02287 0.02396 0.02436 0.02496 0.02561 Eigenvalues --- 0.02657 0.02756 0.03969 0.04890 0.05009 Eigenvalues --- 0.05452 0.05640 0.05695 0.05725 0.06026 Eigenvalues --- 0.06766 0.07517 0.08468 0.09179 0.12464 Eigenvalues --- 0.14696 0.15855 0.15969 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16005 0.16024 0.16048 0.16123 0.16884 Eigenvalues --- 0.17147 0.18907 0.19728 0.21953 0.22287 Eigenvalues --- 0.22561 0.22671 0.23279 0.23556 0.23851 Eigenvalues --- 0.24160 0.24406 0.24595 0.24896 0.24980 Eigenvalues --- 0.25000 0.25069 0.25529 0.25970 0.26553 Eigenvalues --- 0.27897 0.28229 0.28944 0.29352 0.29698 Eigenvalues --- 0.30816 0.31909 0.32785 0.33886 0.34333 Eigenvalues --- 0.34462 0.34572 0.34595 0.34849 0.35232 Eigenvalues --- 0.35373 0.35472 0.35483 0.35517 0.35561 Eigenvalues --- 0.35616 0.35700 0.35863 0.36005 0.36089 Eigenvalues --- 0.36621 0.38995 0.39717 0.41885 0.42504 Eigenvalues --- 0.42975 0.43598 0.45191 0.45697 0.45958 Eigenvalues --- 0.46610 0.46874 0.47146 0.47527 0.47607 Eigenvalues --- 0.47909 0.48131 0.49232 0.49480 0.52392 Eigenvalues --- 0.52830 0.53413 0.54919 0.56680 0.60355 Eigenvalues --- 0.62066 0.65454 1.29338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.53957548D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01084 0.07479 0.12136 -0.10328 -0.02878 RFO-DIIS coefs: -0.02557 -0.01819 -0.01231 -0.01885 Iteration 1 RMS(Cart)= 0.00106825 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29647 0.00002 -0.00016 0.00019 0.00003 3.29650 R2 3.24135 -0.00002 0.00001 -0.00004 -0.00003 3.24132 R3 2.55370 -0.00001 -0.00004 0.00002 -0.00002 2.55369 R4 2.53313 -0.00000 0.00006 -0.00007 -0.00001 2.53312 R5 2.65979 0.00001 0.00009 -0.00005 0.00005 2.65984 R6 1.83936 0.00000 0.00001 0.00000 0.00001 1.83937 R7 2.54944 -0.00003 0.00004 -0.00010 -0.00006 2.54938 R8 2.74185 0.00001 0.00004 -0.00002 0.00003 2.74188 R9 2.53482 0.00002 -0.00007 0.00011 0.00003 2.53485 R10 2.44986 0.00001 0.00005 -0.00001 0.00004 2.44990 R11 2.60904 0.00001 -0.00005 0.00007 0.00001 2.60906 R12 2.49820 0.00001 0.00001 0.00001 0.00002 2.49822 R13 2.49995 0.00001 0.00006 -0.00004 0.00002 2.49997 R14 2.56158 0.00001 -0.00003 0.00003 0.00001 2.56159 R15 2.18840 0.00003 -0.00001 0.00003 0.00002 2.18842 R16 2.93953 -0.00000 -0.00005 0.00005 -0.00000 2.93953 R17 2.92475 0.00002 -0.00001 0.00009 0.00008 2.92483 R18 2.89480 -0.00002 -0.00006 0.00003 -0.00003 2.89477 R19 2.89275 -0.00001 0.00000 -0.00001 -0.00001 2.89275 R20 2.84886 0.00000 0.00003 -0.00000 0.00003 2.84889 R21 2.06923 -0.00000 0.00004 -0.00005 -0.00001 2.06922 R22 2.06495 -0.00000 -0.00001 -0.00000 -0.00001 2.06494 R23 2.05957 -0.00000 0.00000 -0.00001 -0.00001 2.05956 R24 2.63368 -0.00002 0.00002 -0.00004 -0.00002 2.63366 R25 2.63706 0.00002 -0.00007 0.00010 0.00003 2.63709 R26 2.06072 0.00001 -0.00001 0.00002 0.00002 2.06074 R27 2.06426 -0.00001 0.00001 -0.00004 -0.00003 2.06422 R28 2.06361 -0.00000 0.00000 -0.00001 -0.00001 2.06360 R29 2.61522 -0.00001 0.00000 -0.00004 -0.00004 2.61518 R30 2.63077 -0.00001 0.00005 -0.00005 -0.00000 2.63077 R31 2.04778 -0.00000 0.00001 -0.00002 -0.00001 2.04777 R32 2.58588 0.00000 0.00002 -0.00002 0.00001 2.58588 R33 2.78742 -0.00000 0.00001 0.00001 0.00002 2.78744 R34 2.62041 0.00001 -0.00000 0.00005 0.00005 2.62045 R35 2.04597 0.00000 -0.00001 0.00002 0.00001 2.04598 R36 2.61797 0.00001 -0.00004 0.00005 0.00001 2.61798 R37 2.04695 0.00000 -0.00001 0.00002 0.00001 2.04696 R38 2.04317 -0.00001 0.00001 -0.00003 -0.00002 2.04314 R39 2.04077 0.00000 -0.00001 0.00001 0.00001 2.04078 R40 2.64822 0.00002 -0.00000 0.00005 0.00004 2.64826 R41 2.64726 0.00001 -0.00004 0.00009 0.00005 2.64731 R42 2.04188 -0.00000 0.00001 -0.00002 -0.00001 2.04187 R43 2.61870 0.00001 -0.00001 0.00000 -0.00001 2.61870 R44 2.04944 -0.00001 0.00001 -0.00005 -0.00003 2.04941 R45 2.62065 -0.00001 0.00003 -0.00005 -0.00003 2.62062 R46 2.04760 -0.00000 0.00001 -0.00003 -0.00002 2.04758 R47 2.64606 0.00001 -0.00001 0.00006 0.00004 2.64611 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64410 0.00001 -0.00002 0.00005 0.00002 2.64412 R50 2.04885 -0.00000 -0.00000 0.00001 0.00000 2.04886 R51 2.71732 -0.00002 0.00003 -0.00008 -0.00006 2.71726 A1 1.56123 -0.00000 0.00005 -0.00006 -0.00001 1.56123 A2 1.87582 -0.00000 -0.00008 -0.00005 -0.00013 1.87569 A3 2.09780 0.00001 0.00006 0.00001 0.00006 2.09786 A4 1.91342 -0.00001 0.00002 -0.00004 -0.00003 1.91339 A5 2.26341 0.00001 -0.00010 0.00009 -0.00001 2.26341 A6 1.95005 -0.00001 -0.00000 -0.00004 -0.00004 1.95001 A7 1.79329 0.00000 0.00006 -0.00009 -0.00003 1.79326 A8 1.79222 -0.00004 0.00011 -0.00025 -0.00014 1.79208 A9 1.87176 0.00000 0.00011 -0.00010 0.00000 1.87176 A10 1.90136 0.00001 -0.00008 0.00016 0.00007 1.90144 A11 1.92919 0.00000 -0.00002 0.00014 0.00012 1.92931 A12 1.92121 -0.00001 0.00001 -0.00011 -0.00010 1.92111 A13 1.91123 -0.00001 -0.00003 -0.00011 -0.00014 1.91109 A14 1.92828 0.00000 0.00002 0.00003 0.00004 1.92833 A15 1.94106 0.00001 0.00008 0.00001 0.00008 1.94115 A16 1.94889 -0.00000 0.00004 -0.00007 -0.00002 1.94886 A17 1.85788 -0.00001 -0.00002 -0.00012 -0.00014 1.85774 A18 1.92113 -0.00001 0.00003 -0.00004 -0.00002 1.92111 A19 1.91083 0.00000 -0.00008 0.00012 0.00004 1.91087 A20 1.88182 0.00001 -0.00006 0.00011 0.00005 1.88187 A21 1.92739 0.00002 -0.00005 0.00011 0.00006 1.92745 A22 1.89912 -0.00000 0.00005 0.00000 0.00005 1.89917 A23 1.87773 -0.00001 -0.00005 -0.00002 -0.00007 1.87766 A24 1.89436 -0.00001 -0.00001 -0.00007 -0.00008 1.89427 A25 1.95328 0.00000 0.00004 0.00004 0.00008 1.95336 A26 1.91134 0.00000 0.00002 -0.00006 -0.00004 1.91130 A27 2.13221 -0.00003 -0.00011 -0.00004 -0.00014 2.13206 A28 2.11551 0.00002 0.00005 0.00007 0.00013 2.11564 A29 2.03547 0.00000 0.00005 -0.00004 0.00002 2.03549 A30 1.91800 0.00001 0.00001 0.00003 0.00005 1.91805 A31 1.92911 0.00000 0.00001 0.00000 0.00001 1.92912 A32 1.91863 -0.00001 0.00002 -0.00006 -0.00005 1.91858 A33 1.90298 -0.00000 -0.00001 0.00002 0.00001 1.90299 A34 1.89916 -0.00000 -0.00002 0.00001 -0.00001 1.89915 A35 1.89550 0.00000 -0.00001 0.00000 -0.00001 1.89550 A36 1.98879 0.00000 -0.00001 0.00002 0.00002 1.98881 A37 2.11373 0.00000 0.00003 0.00003 0.00006 2.11379 A38 2.18066 -0.00000 -0.00002 -0.00006 -0.00008 2.18058 A39 2.07461 -0.00002 -0.00003 -0.00005 -0.00009 2.07453 A40 2.04870 0.00001 0.00008 -0.00001 0.00007 2.04876 A41 2.15984 0.00001 -0.00004 0.00007 0.00002 2.15986 A42 2.12740 -0.00001 -0.00002 -0.00001 -0.00002 2.12738 A43 2.06352 0.00001 0.00006 -0.00000 0.00006 2.06357 A44 2.09223 -0.00000 -0.00004 0.00001 -0.00004 2.09220 A45 2.00350 0.00000 0.00002 0.00000 0.00002 2.00352 A46 2.07652 -0.00000 0.00000 0.00002 0.00002 2.07654 A47 2.20314 -0.00000 -0.00002 -0.00002 -0.00004 2.20310 A48 2.04214 -0.00000 -0.00001 -0.00002 -0.00002 2.04211 A49 2.11457 0.00001 -0.00001 0.00005 0.00005 2.11461 A50 2.12648 -0.00000 0.00001 -0.00004 -0.00002 2.12646 A51 2.06681 -0.00000 -0.00003 0.00003 -0.00000 2.06680 A52 2.12461 0.00000 -0.00003 0.00002 -0.00001 2.12460 A53 2.09177 0.00000 0.00006 -0.00004 0.00001 2.09178 A54 1.92490 0.00003 -0.00007 0.00017 0.00009 1.92500 A55 2.13975 -0.00002 0.00009 -0.00016 -0.00006 2.13969 A56 2.21850 -0.00001 -0.00002 -0.00001 -0.00003 2.21847 A57 1.92117 0.00001 -0.00006 0.00007 0.00001 1.92118 A58 2.10972 -0.00001 -0.00000 -0.00005 -0.00005 2.10966 A59 2.25226 0.00000 0.00006 -0.00002 0.00004 2.25230 A60 2.06660 0.00000 -0.00004 0.00003 -0.00001 2.06659 A61 2.08187 -0.00000 -0.00000 0.00000 -0.00000 2.08187 A62 2.13471 -0.00000 0.00004 -0.00003 0.00001 2.13472 A63 2.11781 -0.00000 0.00002 -0.00005 -0.00003 2.11778 A64 2.08549 -0.00000 0.00001 0.00000 0.00001 2.08550 A65 2.07988 0.00000 -0.00003 0.00004 0.00002 2.07990 A66 2.00075 0.00002 -0.00011 0.00022 0.00011 2.00086 A67 2.12481 -0.00001 0.00005 -0.00013 -0.00008 2.12473 A68 2.15761 -0.00001 0.00006 -0.00009 -0.00003 2.15758 A69 2.10625 -0.00000 0.00001 -0.00003 -0.00001 2.10624 A70 2.09988 0.00000 0.00000 0.00003 0.00003 2.09991 A71 2.07699 -0.00000 -0.00002 -0.00000 -0.00002 2.07697 A72 2.10574 0.00000 0.00001 -0.00000 0.00001 2.10575 A73 2.07707 0.00000 0.00002 -0.00000 0.00002 2.07709 A74 2.10037 -0.00000 -0.00004 0.00001 -0.00003 2.10034 A75 2.08682 -0.00001 0.00002 -0.00006 -0.00004 2.08679 A76 2.10243 0.00000 -0.00002 0.00001 -0.00001 2.10242 A77 2.09392 0.00001 -0.00000 0.00005 0.00005 2.09396 A78 2.08712 -0.00001 0.00002 -0.00006 -0.00004 2.08708 A79 2.10313 0.00000 -0.00002 0.00002 -0.00000 2.10313 A80 2.09293 0.00001 0.00001 0.00004 0.00005 2.09298 A81 2.10053 0.00001 -0.00003 0.00010 0.00007 2.10059 A82 2.09103 -0.00001 0.00003 -0.00007 -0.00003 2.09100 A83 2.09162 -0.00001 0.00000 -0.00003 -0.00003 2.09159 A84 3.14184 -0.00000 0.00004 -0.00012 -0.00008 3.14176 A85 3.14158 0.00000 0.00002 0.00017 0.00018 3.14176 D1 0.00612 0.00000 0.00005 0.00008 0.00013 0.00626 D2 -3.13848 -0.00000 -0.00007 -0.00006 -0.00013 -3.13861 D3 -0.00609 -0.00000 -0.00001 -0.00007 -0.00007 -0.00616 D4 3.12641 -0.00000 0.00000 0.00001 0.00001 3.12642 D5 -2.89964 -0.00001 -0.00125 -0.00007 -0.00132 -2.90096 D6 -0.82074 -0.00001 -0.00122 -0.00017 -0.00139 -0.82213 D7 1.30112 -0.00000 -0.00127 0.00005 -0.00122 1.29990 D8 3.02862 0.00000 -0.00008 0.00012 0.00004 3.02865 D9 0.01405 -0.00000 0.00009 -0.00029 -0.00020 0.01386 D10 -1.02022 0.00000 0.00053 -0.00031 0.00022 -1.02001 D11 1.05732 -0.00000 0.00051 -0.00033 0.00018 1.05750 D12 3.12662 -0.00001 0.00054 -0.00041 0.00012 3.12675 D13 1.96569 0.00001 0.00033 0.00017 0.00050 1.96619 D14 -2.23996 0.00000 0.00032 0.00015 0.00047 -2.23949 D15 -0.17065 -0.00000 0.00034 0.00007 0.00041 -0.17024 D16 -0.01989 0.00000 -0.00009 0.00034 0.00025 -0.01964 D17 3.12898 0.00000 -0.00012 0.00030 0.00018 3.12916 D18 -3.01871 -0.00000 0.00008 -0.00011 -0.00002 -3.01873 D19 0.13015 -0.00000 0.00005 -0.00014 -0.00009 0.13007 D20 -0.00427 -0.00000 -0.00008 -0.00006 -0.00015 -0.00442 D21 3.14047 0.00000 0.00005 0.00008 0.00013 3.14060 D22 -0.00063 0.00000 0.00008 0.00001 0.00009 -0.00054 D23 -3.13489 0.00000 -0.00003 0.00011 0.00009 -3.13480 D24 -0.00407 0.00000 -0.00006 0.00015 0.00009 -0.00398 D25 3.13229 0.00000 -0.00005 0.00015 0.00010 3.13239 D26 0.01605 -0.00000 0.00005 -0.00023 -0.00018 0.01588 D27 -3.13322 -0.00000 0.00009 -0.00020 -0.00011 -3.13333 D28 -0.00735 0.00000 0.00000 0.00005 0.00005 -0.00730 D29 3.13960 0.00000 -0.00001 0.00005 0.00004 3.13964 D30 -0.92971 0.00001 0.00004 0.00011 0.00015 -0.92956 D31 1.22383 0.00000 0.00016 0.00001 0.00017 1.22400 D32 -3.00988 0.00000 0.00010 0.00004 0.00014 -3.00974 D33 -2.99580 -0.00000 0.00007 0.00005 0.00012 -2.99569 D34 -0.84226 -0.00000 0.00019 -0.00005 0.00014 -0.84212 D35 1.20721 -0.00000 0.00013 -0.00003 0.00011 1.20732 D36 1.16421 0.00001 0.00006 0.00016 0.00022 1.16443 D37 -2.96543 0.00000 0.00018 0.00006 0.00024 -2.96520 D38 -0.91596 0.00000 0.00012 0.00008 0.00021 -0.91575 D39 1.29008 0.00000 0.00021 0.00012 0.00033 1.29040 D40 -0.79036 -0.00000 0.00018 0.00010 0.00028 -0.79007 D41 -2.90172 0.00000 0.00014 0.00019 0.00033 -2.90139 D42 -2.94532 0.00001 0.00029 0.00002 0.00032 -2.94500 D43 1.25743 0.00000 0.00027 0.00000 0.00027 1.25770 D44 -0.85393 0.00001 0.00023 0.00009 0.00032 -0.85361 D45 -0.83233 -0.00001 0.00028 -0.00017 0.00010 -0.83223 D46 -2.91277 -0.00001 0.00025 -0.00019 0.00006 -2.91271 D47 1.25905 -0.00001 0.00021 -0.00010 0.00011 1.25916 D48 -3.04301 -0.00001 0.00010 -0.00019 -0.00010 -3.04310 D49 0.09943 -0.00000 0.00025 -0.00006 0.00019 0.09962 D50 1.18178 -0.00001 -0.00000 -0.00008 -0.00008 1.18170 D51 -1.95897 -0.00001 0.00015 0.00005 0.00020 -1.95877 D52 -0.93713 0.00001 -0.00001 0.00011 0.00010 -0.93702 D53 2.20530 0.00001 0.00014 0.00025 0.00039 2.20569 D54 1.10632 0.00000 -0.00034 0.00001 -0.00033 1.10598 D55 -0.99482 -0.00000 -0.00034 -0.00004 -0.00038 -0.99520 D56 -3.08707 0.00000 -0.00035 -0.00000 -0.00035 -3.08742 D57 -1.06301 0.00000 -0.00047 0.00012 -0.00035 -1.06336 D58 3.11904 -0.00000 -0.00047 0.00007 -0.00040 3.11864 D59 1.02679 -0.00000 -0.00048 0.00011 -0.00037 1.02642 D60 -3.12863 -0.00000 -0.00037 -0.00006 -0.00043 -3.12906 D61 1.05342 -0.00000 -0.00037 -0.00011 -0.00048 1.05294 D62 -1.03883 -0.00000 -0.00038 -0.00007 -0.00045 -1.03928 D63 1.86244 -0.00001 -0.00049 -0.00000 -0.00049 1.86195 D64 -1.28251 -0.00001 -0.00063 -0.00015 -0.00079 -1.28330 D65 -2.25595 0.00000 -0.00035 -0.00007 -0.00042 -2.25636 D66 0.88229 -0.00000 -0.00049 -0.00022 -0.00071 0.88158 D67 -0.17256 0.00000 -0.00046 0.00011 -0.00034 -0.17290 D68 2.96568 -0.00000 -0.00060 -0.00004 -0.00064 2.96504 D69 0.00751 -0.00000 0.00004 0.00001 0.00004 0.00756 D70 3.14014 0.00000 0.00007 0.00013 0.00020 3.14035 D71 -3.13488 -0.00001 -0.00011 -0.00012 -0.00023 -3.13511 D72 -0.00225 -0.00000 -0.00008 0.00001 -0.00007 -0.00232 D73 3.14072 -0.00000 -0.00009 -0.00006 -0.00016 3.14057 D74 0.00791 -0.00000 -0.00008 -0.00011 -0.00019 0.00772 D75 -0.00008 0.00000 0.00005 0.00006 0.00011 0.00004 D76 -3.13289 0.00000 0.00006 0.00001 0.00008 -3.13281 D77 3.13575 0.00000 0.00008 0.00007 0.00015 3.13590 D78 -0.00420 0.00000 0.00004 0.00007 0.00011 -0.00409 D79 0.00300 -0.00000 0.00005 -0.00005 -0.00000 0.00300 D80 -3.13696 -0.00000 0.00001 -0.00006 -0.00004 -3.13700 D81 0.00147 -0.00000 -0.00000 -0.00009 -0.00009 0.00139 D82 -3.13967 0.00000 -0.00004 0.00005 0.00001 -3.13966 D83 3.13414 -0.00000 -0.00001 -0.00004 -0.00005 3.13410 D84 -0.00700 0.00000 -0.00005 0.00010 0.00005 -0.00695 D85 0.00519 -0.00000 -0.00004 0.00005 0.00001 0.00520 D86 -3.12635 -0.00000 -0.00005 -0.00003 -0.00008 -3.12644 D87 3.13882 -0.00000 0.00008 -0.00006 0.00001 3.13884 D88 0.00728 -0.00000 0.00006 -0.00014 -0.00008 0.00720 D89 -2.95417 -0.00000 -0.00023 -0.00043 -0.00067 -2.95484 D90 0.18757 -0.00001 -0.00020 -0.00055 -0.00075 0.18681 D91 0.19568 -0.00000 -0.00035 -0.00032 -0.00067 0.19501 D92 -2.94577 -0.00001 -0.00032 -0.00044 -0.00076 -2.94653 D93 3.14112 -0.00000 0.00004 -0.00013 -0.00009 3.14103 D94 -0.00145 0.00000 0.00000 0.00003 0.00003 -0.00142 D95 -0.00212 -0.00000 0.00008 -0.00013 -0.00005 -0.00217 D96 3.13849 0.00000 0.00004 0.00004 0.00007 3.13856 D97 3.13992 0.00000 -0.00007 0.00020 0.00013 3.14006 D98 -0.00068 0.00000 -0.00003 0.00004 0.00001 -0.00067 D99 -0.00211 0.00000 -0.00003 0.00007 0.00004 -0.00207 D100 3.14047 -0.00000 0.00001 -0.00009 -0.00009 3.14038 D101 -3.13334 -0.00000 0.00000 -0.00009 -0.00008 -3.13343 D102 0.02136 -0.00000 -0.00001 -0.00014 -0.00014 0.02122 D103 0.00811 0.00000 -0.00003 0.00003 0.00000 0.00811 D104 -3.12037 -0.00000 -0.00004 -0.00002 -0.00005 -3.12043 D105 3.13509 0.00000 -0.00001 0.00009 0.00008 3.13517 D106 -0.00362 0.00000 -0.00001 0.00011 0.00009 -0.00352 D107 -0.00636 -0.00000 0.00002 -0.00003 -0.00001 -0.00637 D108 3.13812 -0.00000 0.00002 -0.00001 0.00001 3.13812 D109 -0.00449 -0.00000 0.00002 -0.00001 0.00001 -0.00448 D110 -3.13946 0.00000 -0.00000 -0.00000 -0.00001 -3.13946 D111 3.12416 0.00000 0.00003 0.00004 0.00006 3.12422 D112 -0.01081 0.00000 0.00001 0.00004 0.00005 -0.01076 D113 0.00104 0.00000 -0.00001 0.00001 0.00001 0.00105 D114 -3.13879 -0.00000 -0.00000 0.00000 0.00000 -3.13879 D115 3.13971 -0.00000 -0.00000 -0.00001 -0.00001 3.13970 D116 -0.00012 -0.00000 0.00000 -0.00002 -0.00002 -0.00014 D117 -0.00095 0.00000 -0.00000 -0.00001 -0.00001 -0.00095 D118 -3.13936 0.00000 -0.00001 0.00000 -0.00001 -3.13937 D119 3.13405 -0.00000 0.00002 -0.00001 0.00000 3.13406 D120 -0.00436 0.00000 0.00001 -0.00001 0.00000 -0.00436 D121 0.00266 -0.00000 -0.00000 0.00000 0.00000 0.00267 D122 3.14108 -0.00000 0.00001 -0.00000 0.00000 3.14108 D123 -3.14068 0.00000 -0.00001 0.00002 0.00001 -3.14067 D124 -0.00227 0.00000 0.00000 0.00001 0.00001 -0.00225 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005359 0.000006 NO RMS Displacement 0.001068 0.000004 NO Predicted change in Energy=-7.639672D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758400 -1.549156 2.613283 2 9 0 -3.555286 -0.925351 1.740149 3 9 0 -6.938617 -0.987535 -1.491470 4 8 0 -0.783401 0.307249 -1.221513 5 7 0 -2.204658 2.004985 0.784324 6 7 0 1.569470 -1.036474 0.238579 7 7 0 -1.995217 2.743006 -0.325387 8 7 0 -3.831208 3.465922 0.763636 9 7 0 8.697788 0.778917 -1.731219 10 6 0 -1.506774 -0.179168 -0.116407 11 6 0 -0.867429 -1.537259 0.291640 12 6 0 -1.388475 0.834528 1.047192 13 6 0 -2.976266 -0.397557 -0.489831 14 6 0 -0.783685 -2.491244 -0.902584 15 6 0 0.499000 -1.348599 0.899943 16 6 0 -3.934519 -0.765063 0.453043 17 6 0 -3.420335 -0.237199 -1.803022 18 6 0 2.669483 -0.932108 1.066398 19 6 0 -5.269884 -0.969434 0.152714 20 6 0 -4.752068 -0.433218 -2.158165 21 6 0 -3.307899 2.438486 1.412218 22 6 0 2.416772 -1.172615 2.389570 23 6 0 -5.651664 -0.796070 -1.169059 24 6 0 3.974358 -0.574030 0.479153 25 6 0 -2.994474 3.607958 -0.293329 26 6 0 5.158749 -0.668896 1.222216 27 6 0 4.034701 -0.129643 -0.848018 28 6 0 6.376155 -0.319719 0.659796 29 6 0 5.247635 0.220540 -1.421868 30 6 0 6.421697 0.127159 -0.666460 31 6 0 7.682464 0.488227 -1.256112 32 1 0 -1.519106 -1.968557 1.058643 33 1 0 -0.344276 1.144992 1.132572 34 1 0 -1.719908 0.407883 1.993735 35 1 0 -0.125799 -2.073852 -1.665573 36 1 0 -1.773902 -2.651590 -1.334979 37 1 0 -0.383475 -3.455216 -0.581529 38 1 0 -1.027325 1.241810 -1.341980 39 1 0 -2.695311 0.040233 -2.559086 40 1 0 -5.980018 -1.250465 0.920140 41 1 0 -5.093626 -0.309750 -3.178671 42 1 0 -3.676152 1.985449 2.322223 43 1 0 3.096157 -1.141937 3.228469 44 1 0 -3.115941 4.364593 -1.055074 45 1 0 5.136041 -1.029307 2.244823 46 1 0 3.117769 -0.060387 -1.421152 47 1 0 7.290466 -0.396354 1.237237 48 1 0 5.291191 0.566634 -2.448430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445154 0.000000 3 F 8.741195 4.679119 0.000000 4 O 4.530900 4.239587 6.295715 0.000000 5 N 4.975613 3.365214 6.045228 2.987585 0.000000 6 N 2.561230 5.341365 8.682339 3.077898 4.877740 7 N 5.885648 4.489665 6.301895 2.864342 1.349073 8 N 7.045333 4.506993 5.880031 4.817381 2.186419 9 N 9.344972 12.848843 15.737694 9.506588 11.255867 10 C 3.802511 2.863562 5.661199 1.407527 2.463510 11 C 2.834341 3.114030 6.351456 2.387237 3.818168 12 C 3.569828 2.876184 6.369363 2.406483 1.450939 13 C 4.990314 2.363607 4.129356 2.416768 2.826846 14 C 3.953085 4.137371 6.363263 2.816607 5.008083 15 C 1.744433 4.162009 7.820957 2.981100 4.309253 16 C 5.225412 1.351352 3.585419 3.726062 3.282580 17 C 6.219873 3.611901 3.610869 2.754633 3.633128 18 C 2.534924 6.261129 9.942904 4.323534 5.697661 19 C 6.536872 2.337037 2.342720 4.862813 4.317605 20 C 7.374097 4.107473 2.352179 4.144386 4.592644 21 C 5.820535 3.388825 5.775044 4.225139 1.341385 22 C 1.715233 6.012351 10.130154 5.046882 5.833658 23 C 7.480787 3.588176 1.340469 4.991998 4.852161 24 C 3.980925 7.642583 11.097178 5.128858 6.702588 25 C 7.009157 5.000043 6.173358 4.079835 2.086784 26 C 4.698190 8.733180 12.402092 6.498754 7.846092 27 C 4.972904 8.058515 11.025594 4.852265 6.793437 28 C 6.073451 10.008371 13.503965 7.429109 8.891013 29 C 6.290270 9.423526 12.246184 6.034985 7.974221 30 C 6.755715 10.316964 13.432095 7.228690 8.946788 31 C 8.189372 11.715922 14.697254 8.467870 10.208777 32 H 2.789236 2.387208 6.069315 3.304491 4.041567 33 H 3.266012 3.868599 7.410709 2.536999 2.078915 34 H 3.218052 2.282637 6.428745 3.350372 2.061162 35 H 4.400651 4.967834 6.901078 2.509834 5.192356 36 H 4.818370 3.950904 5.428430 3.122289 5.134266 37 H 3.891500 4.674484 7.063097 3.837403 5.915747 38 H 5.159692 4.537257 6.319470 0.973353 2.547493 39 H 6.419321 4.489469 4.494636 2.348574 3.908885 40 H 6.954296 2.580201 2.608430 5.832493 4.986957 41 H 8.326408 5.190399 2.590373 4.773803 5.423049 42 H 5.678328 2.970888 5.833229 4.872620 2.128569 43 H 2.451405 6.819362 11.090462 6.078934 6.631410 44 H 7.964911 5.999151 6.591553 4.683001 3.127551 45 H 4.423770 8.706588 12.639580 6.988680 8.076252 46 H 4.905071 7.434491 10.099279 3.923536 6.120304 47 H 6.774241 10.870285 14.500419 8.469229 9.804537 48 H 7.116439 9.901029 12.365251 6.202683 8.288987 6 7 8 9 10 6 N 0.000000 7 N 5.225851 0.000000 8 N 7.050856 2.253761 0.000000 9 N 7.615030 10.962408 13.054503 0.000000 10 C 3.213139 2.970076 4.411819 10.375868 0.000000 11 C 2.488389 4.469149 5.834259 10.047388 1.555530 12 C 3.592205 2.427838 3.601608 10.462092 1.547752 13 C 4.647850 3.294334 4.150732 11.798673 1.531844 14 C 2.992648 5.403549 6.895760 10.063743 2.546886 15 C 1.296430 4.946087 6.476796 8.869582 2.534494 16 C 5.514848 4.083306 4.243628 12.912399 2.561541 17 C 5.450242 3.618838 4.524340 12.160862 2.551423 18 C 1.380654 6.099423 7.854509 6.862560 4.405345 19 C 6.840222 4.973352 4.702701 14.202176 3.854600 20 C 6.787499 4.587778 4.958649 13.511114 3.842558 21 C 6.102581 2.198894 1.322928 12.520858 3.526025 22 C 2.315862 6.493745 7.949650 7.761479 4.760364 23 C 7.360979 5.158143 5.021349 14.446570 4.320736 24 C 2.460735 6.876470 8.793691 5.387671 5.527514 25 C 6.533242 1.322000 1.355534 12.115280 4.072699 26 C 3.739730 8.075604 9.905874 4.831536 6.816226 27 C 2.842604 6.699640 8.797616 4.832174 5.589781 28 C 4.878052 8.968319 10.887246 3.509121 7.922299 29 C 4.226827 7.747517 9.886067 3.508709 6.891011 30 C 5.071218 8.820626 10.877251 2.595976 7.953430 31 C 6.475146 9.980371 12.062782 1.158063 9.283666 32 H 3.328751 4.933664 5.913240 10.941520 2.140749 33 H 3.036517 2.721195 4.204941 9.491798 2.159803 34 H 3.998342 3.302562 3.914375 11.069839 2.200625 35 H 2.752433 5.337878 7.093673 9.273527 2.810130 36 H 4.032718 5.492715 6.786799 11.026408 2.769322 37 H 3.215103 6.409468 7.848470 10.085584 3.494372 38 H 3.798959 2.055205 4.152356 9.743901 1.936771 39 H 5.212924 3.575545 4.905720 11.446997 2.725333 40 H 7.583210 5.777351 5.185189 15.052777 4.715084 41 H 7.523468 5.201988 5.602783 13.909832 4.718052 42 H 6.402354 3.226340 2.155234 13.076716 3.916463 43 H 3.358770 7.324258 8.677335 7.724407 5.770796 44 H 7.266233 2.101907 2.151028 12.364403 4.910833 45 H 4.092126 8.467063 10.139652 5.636012 7.101065 46 H 2.470766 5.933156 8.092987 5.651300 4.806544 47 H 5.842677 9.925789 11.782746 3.489062 8.903424 48 H 4.862220 7.895293 10.096603 3.487744 7.225433 11 12 13 14 15 11 C 0.000000 12 C 2.543171 0.000000 13 C 2.521271 2.530129 0.000000 14 C 1.530775 3.902327 3.059624 0.000000 15 C 1.507565 2.889686 3.861790 2.489984 0.000000 16 C 3.166919 3.064970 1.393671 3.839945 4.494031 17 C 3.548957 3.660707 1.395487 3.583774 4.889010 18 C 3.670995 4.425878 5.880652 4.269913 2.216342 19 C 4.441096 4.372609 2.449610 4.853406 5.829420 20 C 4.723438 4.816145 2.436819 4.643277 6.145214 21 C 4.797721 2.527867 3.430876 6.002683 5.394155 22 C 3.914109 4.506718 6.162509 4.777026 2.434709 23 C 5.056867 5.073992 2.788892 5.161574 6.512812 24 C 4.940230 5.573749 7.020060 5.312615 3.585406 25 C 5.598192 3.473923 4.010373 6.516060 6.180268 26 C 6.159127 6.719900 8.317643 6.568732 4.720076 27 C 5.226001 5.825143 7.025221 5.366281 4.128245 28 C 7.354418 7.859507 9.423136 7.643289 5.971367 29 C 6.589384 7.107123 8.299595 6.633268 5.513850 30 C 7.537878 8.027189 9.414257 7.670027 6.301574 31 C 8.921816 9.365206 10.722888 8.982088 7.721701 32 H 1.094986 2.806150 2.643695 2.158809 2.117140 33 H 2.859253 1.092717 3.455289 4.190125 2.642579 34 H 2.721658 1.089870 2.897458 4.203583 3.034001 35 H 2.160701 4.172782 3.509628 1.090496 2.738291 36 H 2.170095 4.239847 2.690840 1.092340 3.443652 37 H 2.162221 4.697304 4.010019 1.092011 2.722381 38 H 3.227616 2.450398 2.685527 3.766712 3.750481 39 H 3.735809 3.917137 2.133638 3.578643 4.908905 40 H 5.159053 5.044363 3.426076 5.644797 6.479792 41 H 5.604513 5.735453 3.423563 5.339951 6.999411 42 H 4.941827 2.860732 3.751826 6.229488 5.529073 43 H 4.948864 5.364355 7.159202 5.825753 3.494276 44 H 6.457655 4.457020 4.797613 7.243285 7.037788 45 H 6.333608 6.890392 8.584111 6.861966 4.838678 46 H 4.582206 5.215345 6.174002 4.625939 3.728931 47 H 8.291385 8.767851 10.410982 8.611580 6.866189 48 H 7.061370 7.543810 8.550826 6.974552 6.151814 16 17 18 19 20 16 C 0.000000 17 C 2.373363 0.000000 18 C 6.634527 6.767744 0.000000 19 C 1.383895 2.789606 7.991856 0.000000 20 C 2.756250 1.392143 8.107165 2.428131 0.000000 21 C 3.402263 4.184460 6.870923 4.129123 4.804160 22 C 6.652453 7.247389 1.368390 8.008089 8.521788 23 C 2.362364 2.386016 8.617265 1.386685 1.385375 24 C 7.911227 7.746178 1.475051 9.258451 9.117335 25 C 4.534762 4.152802 7.385219 5.131175 4.785170 26 C 9.126247 9.107091 2.507988 10.487638 10.474102 27 C 8.099690 7.516726 2.484504 9.395851 8.889092 28 C 10.322358 10.101659 3.778858 11.675166 11.480033 29 C 9.423304 8.688413 3.763899 10.701101 10.048064 30 C 10.454691 9.914138 4.266610 11.771433 11.286817 31 C 11.808736 11.139907 5.704506 13.110031 12.501214 32 H 2.765749 3.847259 4.314923 3.985887 4.812189 33 H 4.123096 4.471053 3.660801 5.449086 5.722616 34 H 2.941774 4.209863 4.682124 4.229503 5.209580 35 H 4.550583 3.774408 4.071958 5.566643 4.933223 36 H 3.379981 2.959576 5.335437 4.155090 3.803720 37 H 4.573530 4.590229 4.289789 5.531295 5.541017 38 H 3.962502 2.850707 4.918597 5.012287 4.164804 39 H 3.355153 1.083633 6.547564 3.873204 2.148288 40 H 2.153569 3.872247 8.656593 1.082687 3.413461 41 H 3.839294 2.167388 8.869825 3.400643 1.083207 42 H 3.335552 4.692894 7.096218 3.997260 5.203981 43 H 7.568053 8.282459 2.213736 8.915193 9.545299 44 H 5.409054 4.672106 8.125689 5.877931 5.187747 45 H 9.249613 9.498635 2.735332 10.614320 10.840495 46 H 7.331025 6.551633 2.673717 8.582316 7.913060 47 H 11.258383 11.135070 4.655073 12.620103 12.512104 48 H 9.762463 8.772308 4.633961 10.984615 10.097080 21 22 23 24 25 21 C 0.000000 22 C 6.838648 0.000000 23 C 4.755900 8.826397 0.000000 24 C 7.935813 2.536548 9.768633 0.000000 25 C 2.091600 7.702818 5.217568 8.163968 0.000000 26 C 9.020867 3.022398 11.072461 1.401401 9.330777 27 C 8.100477 3.766625 9.714569 1.400894 7.980391 28 C 10.097263 4.404120 12.175387 2.421970 10.205086 29 C 9.281620 4.947901 10.949526 2.422077 8.982236 30 C 10.214116 5.202708 12.119035 2.791696 10.045868 31 C 11.476566 6.616413 13.396118 4.229608 11.164976 32 H 4.769363 4.230369 4.838948 5.697250 5.924698 33 H 3.245672 3.817686 6.101934 4.693889 3.888823 34 H 2.642579 4.445984 5.187627 5.973506 4.134689 35 H 6.321372 4.870429 5.693367 4.864217 6.511168 36 H 5.984071 5.798394 4.302037 6.375721 6.461947 37 H 6.874809 4.677508 5.930436 5.330758 7.535835 38 H 3.770764 5.622785 5.056418 5.624112 3.250846 39 H 4.679544 7.217588 3.372180 7.354774 4.236958 40 H 4.581563 8.524749 2.163110 9.987073 5.830116 41 H 5.640734 9.389138 2.141600 9.781505 5.299063 42 H 1.081184 6.863062 4.881449 8.275152 3.152511 43 H 7.558446 1.079933 9.797053 2.941512 8.488836 44 H 3.135964 8.552027 5.751115 8.775887 1.080513 45 H 9.166184 2.726887 11.317401 2.162030 9.698026 46 H 7.453962 4.031136 8.803847 2.146796 7.217219 47 H 10.972341 5.067874 13.169995 3.406293 11.142582 48 H 9.610035 5.890120 11.101343 3.406744 9.085502 26 27 28 29 30 26 C 0.000000 27 C 2.416639 0.000000 28 C 1.385756 2.791422 0.000000 29 C 2.791089 1.386774 2.428737 0.000000 30 C 2.407455 2.407626 1.400261 1.399208 0.000000 31 C 3.721584 3.722161 2.455590 2.455102 1.437913 32 H 6.805117 6.153188 8.075450 7.532188 8.391922 33 H 5.794955 4.972210 6.894424 6.216851 7.074666 34 H 7.005042 6.440498 8.237417 7.761964 8.569783 35 H 6.183823 4.664559 7.124587 5.847856 6.979426 36 H 7.650618 6.351158 8.708627 7.586742 8.679643 37 H 6.460133 5.536310 7.554127 6.776928 7.690968 38 H 6.963721 5.267731 7.826685 6.358026 7.562189 39 H 8.745705 6.946199 9.632355 8.025968 9.311790 40 H 11.158028 10.231188 12.393913 11.563262 12.578461 41 H 11.162794 9.422883 12.095032 10.502820 11.794268 42 H 9.290373 8.601238 10.446355 9.837026 10.693551 43 H 2.916008 4.303876 4.246471 5.301965 5.276391 44 H 9.949501 8.448238 10.723034 9.341152 10.443822 45 H 1.084499 3.404116 2.133943 3.875461 3.386133 46 H 3.394595 1.083533 3.874878 2.148314 3.394213 47 H 2.149122 3.875491 1.084101 3.409481 2.157056 48 H 3.875270 2.150555 3.409374 1.084208 2.155597 31 32 33 34 35 31 C 0.000000 32 H 9.801162 0.000000 33 H 8.400340 3.328645 0.000000 34 H 9.948495 2.561676 1.782496 0.000000 35 H 8.228055 3.061656 4.270632 4.700076 0.000000 36 H 9.964313 2.502175 4.748333 4.521462 1.777446 37 H 9.003620 2.487966 4.909338 4.831312 1.774744 38 H 8.742750 4.038724 2.568918 3.507435 3.451242 39 H 10.468842 4.301936 4.514000 4.670626 3.445302 40 H 13.943548 4.520462 6.127392 4.695877 6.452577 41 H 12.944554 5.786506 6.577189 6.216972 5.484598 42 H 12.002679 4.677996 3.636349 2.534464 6.707118 43 H 6.618393 5.166439 4.632429 5.207782 5.933052 44 H 11.474851 6.864873 4.778469 5.186492 7.125113 45 H 4.587345 6.824968 5.999878 7.009464 6.638466 46 H 4.600507 5.593845 4.467684 5.940021 3.825508 47 H 2.674498 8.950546 7.789479 9.077771 8.138876 48 H 2.673192 8.068884 6.701982 8.301418 6.076909 36 37 38 39 40 36 H 0.000000 37 H 1.773919 0.000000 38 H 3.964339 4.801550 0.000000 39 H 3.097312 4.633949 2.388998 0.000000 40 H 4.973944 6.199777 5.988138 4.955826 0.000000 41 H 4.461388 6.230941 4.723936 2.501657 4.297777 42 H 6.204499 6.991018 4.582103 5.345380 4.212455 43 H 6.842629 5.654660 6.601087 8.272509 9.365741 44 H 7.148863 8.296990 3.767813 4.597725 6.605550 45 H 7.949471 6.658705 7.483997 9.249407 11.196894 46 H 5.536262 4.948589 4.345548 5.924265 9.469300 47 H 9.688403 8.458955 8.861241 10.691979 13.301721 48 H 7.842976 7.201558 6.450096 8.004596 11.903330 41 42 43 44 45 41 H 0.000000 42 H 6.126744 0.000000 43 H 10.431515 7.514385 0.000000 44 H 5.501853 4.168968 9.341348 0.000000 45 H 11.600781 9.313940 2.267459 10.396090 0.000000 46 H 8.401074 8.022198 4.773803 7.653340 4.295533 47 H 13.148136 11.274612 4.702460 11.671102 2.461180 48 H 10.447283 10.255993 6.321754 9.329834 4.959609 46 47 48 46 H 0.000000 47 H 4.958963 0.000000 48 H 2.484395 4.302161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894462 0.0617312 0.0598126 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6091901402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-66136.chk" B after Tr= -0.000002 -0.000026 0.000063 Rot= 1.000000 0.000010 -0.000001 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2631 2173. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275040 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006935 -0.000000535 0.000013740 2 9 -0.000008611 -0.000005962 0.000006088 3 9 0.000003498 0.000003818 0.000000272 4 8 -0.000022667 0.000011325 0.000014159 5 7 0.000007251 -0.000000850 0.000009728 6 7 -0.000012880 0.000003779 -0.000000734 7 7 -0.000023376 -0.000007664 -0.000003272 8 7 0.000014729 -0.000002095 0.000015114 9 7 0.000000870 0.000008440 -0.000001894 10 6 -0.000007682 0.000005578 -0.000002190 11 6 0.000005708 -0.000012125 0.000001106 12 6 0.000002427 0.000004508 -0.000002187 13 6 0.000011692 0.000004814 0.000008204 14 6 0.000001872 0.000010141 0.000002253 15 6 0.000005479 -0.000010492 -0.000024588 16 6 0.000006116 0.000004595 -0.000012621 17 6 -0.000002447 0.000003497 0.000003643 18 6 0.000019198 0.000004560 0.000007018 19 6 -0.000006144 -0.000001339 -0.000002466 20 6 0.000009470 0.000005080 0.000001030 21 6 -0.000016338 -0.000013885 0.000005166 22 6 -0.000006569 -0.000008088 -0.000011687 23 6 -0.000007019 -0.000005386 0.000008076 24 6 -0.000006003 -0.000000425 -0.000006464 25 6 0.000015410 0.000010283 -0.000016614 26 6 -0.000011782 -0.000000803 -0.000003997 27 6 -0.000000427 -0.000007952 0.000014666 28 6 0.000010447 0.000005568 -0.000013899 29 6 0.000002731 0.000004841 -0.000002640 30 6 -0.000003091 0.000002425 0.000006903 31 6 0.000003916 -0.000007568 -0.000001369 32 1 0.000005400 -0.000003080 -0.000005318 33 1 -0.000000026 0.000001553 -0.000000342 34 1 0.000004198 -0.000004130 -0.000000198 35 1 -0.000001354 0.000000935 -0.000001392 36 1 -0.000003153 0.000001889 -0.000003421 37 1 0.000001165 -0.000001107 -0.000002786 38 1 0.000004756 -0.000001043 0.000003604 39 1 0.000000892 0.000002356 -0.000002500 40 1 0.000000759 -0.000000963 -0.000002188 41 1 -0.000001216 0.000002902 0.000002838 42 1 0.000001948 -0.000008197 0.000004041 43 1 -0.000002582 -0.000005580 -0.000001827 44 1 -0.000000982 0.000003075 0.000005555 45 1 0.000001234 -0.000000358 -0.000004273 46 1 -0.000004456 0.000001484 -0.000000019 47 1 -0.000001040 0.000000043 -0.000005664 48 1 0.000001743 0.000002139 0.000003351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024588 RMS 0.000007435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032355 RMS 0.000006093 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= -4.94D-08 DEPred=-7.64D-08 R= 6.46D-01 Trust test= 6.46D-01 RLast= 3.68D-03 DXMaxT set to 1.65D-01 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00251 0.00408 0.00488 0.00726 0.00827 Eigenvalues --- 0.00966 0.01050 0.01324 0.01444 0.01510 Eigenvalues --- 0.01654 0.01731 0.01735 0.01790 0.02010 Eigenvalues --- 0.02092 0.02103 0.02149 0.02154 0.02174 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02208 Eigenvalues --- 0.02214 0.02236 0.02242 0.02272 0.02277 Eigenvalues --- 0.02288 0.02398 0.02451 0.02496 0.02564 Eigenvalues --- 0.02745 0.02835 0.03975 0.04884 0.05024 Eigenvalues --- 0.05454 0.05640 0.05713 0.05823 0.06545 Eigenvalues --- 0.06823 0.07648 0.08356 0.09202 0.12462 Eigenvalues --- 0.14775 0.15818 0.15901 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16024 0.16071 0.16188 0.16883 Eigenvalues --- 0.17117 0.19078 0.20374 0.21982 0.22244 Eigenvalues --- 0.22602 0.22931 0.23012 0.23503 0.23935 Eigenvalues --- 0.24219 0.24465 0.24627 0.24899 0.24994 Eigenvalues --- 0.24996 0.25168 0.25822 0.25905 0.26383 Eigenvalues --- 0.27978 0.28767 0.29260 0.29472 0.30250 Eigenvalues --- 0.31621 0.32841 0.33031 0.34001 0.34334 Eigenvalues --- 0.34490 0.34571 0.34604 0.34879 0.35257 Eigenvalues --- 0.35360 0.35476 0.35482 0.35520 0.35591 Eigenvalues --- 0.35654 0.35757 0.35884 0.36080 0.36208 Eigenvalues --- 0.36800 0.39181 0.39809 0.41886 0.42507 Eigenvalues --- 0.43008 0.43631 0.45116 0.45664 0.46579 Eigenvalues --- 0.46698 0.47001 0.47407 0.47542 0.47670 Eigenvalues --- 0.48104 0.49012 0.49284 0.49840 0.52400 Eigenvalues --- 0.52844 0.53478 0.54920 0.56688 0.60885 Eigenvalues --- 0.62218 0.65605 1.29207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.31256946D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88559 0.34678 -0.07928 -0.10502 -0.04084 RFO-DIIS coefs: 0.00126 -0.00097 -0.00514 -0.00238 0.00000 Iteration 1 RMS(Cart)= 0.00043003 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29650 0.00001 -0.00003 0.00006 0.00004 3.29654 R2 3.24132 -0.00000 0.00002 -0.00003 -0.00001 3.24131 R3 2.55369 0.00000 0.00000 0.00000 0.00001 2.55369 R4 2.53312 -0.00000 -0.00001 -0.00001 -0.00001 2.53311 R5 2.65984 -0.00002 -0.00000 -0.00001 -0.00002 2.65982 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00001 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00001 -0.00001 0.00000 -0.00001 2.74187 R9 2.53485 -0.00000 0.00000 0.00001 0.00001 2.53486 R10 2.44990 -0.00001 -0.00000 -0.00000 -0.00000 2.44989 R11 2.60906 0.00001 -0.00002 0.00003 0.00001 2.60907 R12 2.49822 -0.00001 0.00001 -0.00001 -0.00001 2.49821 R13 2.49997 0.00000 -0.00001 0.00002 0.00000 2.49998 R14 2.56159 0.00001 -0.00001 0.00002 0.00001 2.56160 R15 2.18842 0.00000 -0.00000 0.00001 0.00000 2.18843 R16 2.93953 0.00002 -0.00000 0.00005 0.00004 2.93957 R17 2.92483 -0.00002 0.00001 -0.00003 -0.00002 2.92480 R18 2.89477 -0.00001 0.00004 -0.00007 -0.00004 2.89473 R19 2.89275 -0.00001 0.00001 -0.00003 -0.00002 2.89272 R20 2.84889 -0.00000 0.00000 0.00000 0.00000 2.84889 R21 2.06922 -0.00000 0.00000 -0.00001 -0.00001 2.06921 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00001 0.00001 -0.00000 2.05955 R24 2.63366 0.00000 0.00003 -0.00003 -0.00000 2.63365 R25 2.63709 -0.00000 -0.00001 0.00001 0.00000 2.63709 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06422 0.00000 -0.00000 0.00000 -0.00000 2.06422 R28 2.06360 0.00000 -0.00000 0.00001 0.00000 2.06360 R29 2.61518 0.00001 -0.00001 0.00001 -0.00000 2.61518 R30 2.63077 -0.00001 0.00001 -0.00002 -0.00001 2.63076 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00001 -0.00000 2.58588 R33 2.78744 -0.00001 0.00001 -0.00002 -0.00001 2.78744 R34 2.62045 -0.00001 0.00001 -0.00001 -0.00000 2.62045 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61798 0.00000 -0.00001 0.00002 0.00000 2.61798 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04078 -0.00000 0.00000 -0.00000 -0.00000 2.04078 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64731 -0.00001 0.00001 -0.00002 -0.00001 2.64729 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61870 0.00001 -0.00001 0.00003 0.00001 2.61871 R44 2.04941 -0.00000 0.00001 -0.00002 -0.00001 2.04940 R45 2.62062 0.00001 -0.00000 0.00001 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00001 0.00000 2.04758 R47 2.64611 -0.00001 0.00001 -0.00002 -0.00001 2.64610 R48 2.04865 -0.00000 0.00000 -0.00001 -0.00001 2.04865 R49 2.64412 -0.00000 -0.00000 0.00000 -0.00000 2.64412 R50 2.04886 -0.00000 0.00001 -0.00001 -0.00001 2.04885 R51 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 A1 1.56123 -0.00000 0.00000 -0.00001 -0.00001 1.56122 A2 1.87569 0.00000 -0.00006 0.00005 -0.00000 1.87568 A3 2.09786 -0.00001 -0.00000 -0.00001 -0.00002 2.09785 A4 1.91339 0.00000 0.00002 -0.00003 -0.00001 1.91338 A5 2.26341 0.00001 -0.00003 0.00005 0.00002 2.26343 A6 1.95001 0.00000 0.00001 -0.00001 0.00000 1.95002 A7 1.79326 0.00001 -0.00002 0.00005 0.00002 1.79328 A8 1.79208 0.00001 0.00001 0.00001 0.00002 1.79210 A9 1.87176 0.00000 -0.00004 0.00006 0.00002 1.87178 A10 1.90144 -0.00001 -0.00010 0.00002 -0.00007 1.90136 A11 1.92931 -0.00001 -0.00001 -0.00005 -0.00006 1.92925 A12 1.92111 0.00001 0.00002 0.00005 0.00007 1.92118 A13 1.91109 0.00000 0.00004 -0.00002 0.00002 1.91111 A14 1.92833 0.00000 0.00009 -0.00007 0.00002 1.92835 A15 1.94115 -0.00001 -0.00000 -0.00001 -0.00001 1.94113 A16 1.94886 0.00000 -0.00003 0.00005 0.00002 1.94888 A17 1.85774 0.00000 0.00001 -0.00001 0.00000 1.85774 A18 1.92111 -0.00000 -0.00001 -0.00001 -0.00002 1.92109 A19 1.91087 -0.00000 0.00002 -0.00003 -0.00000 1.91086 A20 1.88187 -0.00000 0.00001 0.00001 0.00002 1.88189 A21 1.92745 -0.00003 -0.00003 -0.00004 -0.00007 1.92738 A22 1.89917 0.00001 0.00001 -0.00002 -0.00001 1.89916 A23 1.87766 0.00001 0.00000 0.00004 0.00005 1.87771 A24 1.89427 0.00001 -0.00002 -0.00001 -0.00003 1.89424 A25 1.95336 0.00001 0.00003 0.00003 0.00006 1.95342 A26 1.91130 -0.00000 0.00000 0.00001 0.00001 1.91131 A27 2.13206 0.00003 0.00003 0.00001 0.00005 2.13211 A28 2.11564 -0.00003 -0.00003 -0.00001 -0.00004 2.11560 A29 2.03549 -0.00001 -0.00000 -0.00000 -0.00001 2.03548 A30 1.91805 0.00000 -0.00001 0.00002 0.00000 1.91805 A31 1.92912 -0.00000 0.00000 -0.00001 -0.00000 1.92911 A32 1.91858 -0.00000 0.00000 -0.00002 -0.00001 1.91857 A33 1.90299 0.00000 0.00001 0.00000 0.00001 1.90299 A34 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98881 -0.00000 -0.00000 -0.00000 -0.00000 1.98881 A37 2.11379 -0.00000 0.00004 -0.00002 0.00001 2.11380 A38 2.18058 0.00000 -0.00004 0.00002 -0.00001 2.18057 A39 2.07453 0.00001 0.00002 -0.00001 0.00001 2.07454 A40 2.04876 -0.00001 -0.00001 -0.00000 -0.00002 2.04875 A41 2.15986 -0.00000 -0.00001 0.00001 0.00001 2.15987 A42 2.12738 0.00000 0.00001 -0.00001 0.00000 2.12738 A43 2.06357 -0.00000 -0.00001 0.00002 0.00001 2.06358 A44 2.09220 -0.00000 0.00001 -0.00001 -0.00001 2.09219 A45 2.00352 -0.00000 -0.00000 -0.00001 -0.00001 2.00351 A46 2.07654 -0.00001 0.00001 -0.00002 -0.00001 2.07653 A47 2.20310 0.00001 -0.00001 0.00003 0.00002 2.20312 A48 2.04211 0.00000 0.00001 -0.00001 0.00000 2.04211 A49 2.11461 0.00000 0.00001 0.00001 0.00001 2.11463 A50 2.12646 -0.00000 -0.00001 -0.00000 -0.00001 2.12645 A51 2.06680 0.00000 -0.00000 0.00001 0.00001 2.06681 A52 2.12460 -0.00000 0.00000 -0.00000 0.00000 2.12460 A53 2.09178 -0.00000 0.00000 -0.00001 -0.00001 2.09177 A54 1.92500 -0.00001 -0.00002 0.00001 -0.00001 1.92499 A55 2.13969 0.00000 0.00003 -0.00005 -0.00002 2.13967 A56 2.21847 0.00001 -0.00001 0.00003 0.00003 2.21850 A57 1.92118 0.00001 -0.00001 0.00003 0.00002 1.92120 A58 2.10966 -0.00001 0.00001 -0.00004 -0.00003 2.10963 A59 2.25230 0.00000 -0.00000 0.00001 0.00001 2.25231 A60 2.06659 0.00000 -0.00001 0.00002 0.00001 2.06660 A61 2.08187 -0.00000 0.00001 -0.00001 0.00000 2.08187 A62 2.13472 -0.00000 0.00000 -0.00001 -0.00001 2.13471 A63 2.11778 0.00001 -0.00001 0.00003 0.00002 2.11781 A64 2.08550 -0.00001 0.00001 -0.00002 -0.00002 2.08549 A65 2.07990 -0.00000 0.00000 -0.00001 -0.00001 2.07989 A66 2.00086 -0.00001 0.00001 -0.00003 -0.00003 2.00083 A67 2.12473 0.00001 -0.00001 0.00002 0.00001 2.12474 A68 2.15758 0.00001 0.00000 0.00001 0.00002 2.15760 A69 2.10624 0.00000 -0.00000 0.00001 0.00001 2.10624 A70 2.09991 -0.00000 -0.00000 0.00001 0.00000 2.09991 A71 2.07697 -0.00000 0.00000 -0.00001 -0.00001 2.07696 A72 2.10575 0.00000 -0.00001 0.00001 0.00001 2.10576 A73 2.07709 -0.00000 0.00000 -0.00002 -0.00002 2.07707 A74 2.10034 0.00000 0.00001 0.00000 0.00001 2.10035 A75 2.08679 0.00000 0.00001 -0.00001 -0.00000 2.08678 A76 2.10242 0.00000 -0.00000 0.00001 0.00001 2.10243 A77 2.09396 -0.00000 -0.00001 -0.00000 -0.00001 2.09395 A78 2.08708 0.00000 0.00001 -0.00001 0.00000 2.08708 A79 2.10313 0.00000 -0.00000 0.00001 0.00001 2.10314 A80 2.09298 -0.00000 -0.00000 -0.00001 -0.00001 2.09297 A81 2.10059 -0.00000 -0.00001 0.00001 -0.00000 2.10059 A82 2.09100 -0.00000 0.00000 -0.00001 -0.00001 2.09099 A83 2.09159 0.00000 0.00000 0.00000 0.00001 2.09160 A84 3.14176 0.00000 0.00017 -0.00011 0.00006 3.14182 A85 3.14176 -0.00001 -0.00003 -0.00029 -0.00032 3.14144 D1 0.00626 -0.00000 -0.00004 -0.00002 -0.00005 0.00620 D2 -3.13861 0.00000 0.00003 -0.00001 0.00002 -3.13860 D3 -0.00616 0.00000 0.00000 0.00006 0.00006 -0.00610 D4 3.12642 0.00000 0.00003 0.00001 0.00004 3.12646 D5 -2.90096 -0.00000 -0.00029 0.00012 -0.00017 -2.90113 D6 -0.82213 0.00001 -0.00034 0.00023 -0.00011 -0.82224 D7 1.29990 -0.00000 -0.00030 0.00014 -0.00017 1.29974 D8 3.02865 0.00001 -0.00002 0.00018 0.00016 3.02882 D9 0.01386 0.00001 0.00004 0.00017 0.00021 0.01406 D10 -1.02001 0.00001 0.00020 0.00008 0.00028 -1.01972 D11 1.05750 -0.00000 0.00016 0.00003 0.00019 1.05769 D12 3.12675 0.00001 0.00018 0.00005 0.00023 3.12697 D13 1.96619 0.00000 0.00014 0.00009 0.00023 1.96642 D14 -2.23949 -0.00000 0.00010 0.00004 0.00014 -2.23935 D15 -0.17024 0.00000 0.00011 0.00006 0.00017 -0.17007 D16 -0.01964 -0.00001 -0.00005 -0.00020 -0.00025 -0.01989 D17 3.12916 -0.00000 -0.00004 -0.00003 -0.00007 3.12909 D18 -3.01873 -0.00001 0.00001 -0.00020 -0.00019 -3.01893 D19 0.13007 0.00000 0.00002 -0.00004 -0.00002 0.13005 D20 -0.00442 0.00000 0.00006 -0.00004 0.00003 -0.00439 D21 3.14060 -0.00000 -0.00001 -0.00004 -0.00005 3.14055 D22 -0.00054 0.00000 -0.00006 0.00009 0.00003 -0.00052 D23 -3.13480 0.00000 -0.00006 0.00007 0.00001 -3.13479 D24 -0.00398 -0.00000 -0.00002 -0.00009 -0.00011 -0.00409 D25 3.13239 -0.00000 -0.00001 -0.00007 -0.00008 3.13231 D26 0.01588 0.00001 0.00003 0.00013 0.00017 0.01604 D27 -3.13333 0.00000 0.00002 -0.00004 -0.00002 -3.13335 D28 -0.00730 -0.00000 -0.00001 -0.00002 -0.00003 -0.00733 D29 3.13964 -0.00000 -0.00002 -0.00005 -0.00007 3.13957 D30 -0.92956 -0.00000 -0.00026 0.00002 -0.00023 -0.92979 D31 1.22400 -0.00000 -0.00030 0.00004 -0.00026 1.22374 D32 -3.00974 -0.00000 -0.00029 0.00007 -0.00022 -3.00996 D33 -2.99569 0.00000 -0.00013 -0.00007 -0.00020 -2.99588 D34 -0.84212 0.00000 -0.00017 -0.00005 -0.00022 -0.84234 D35 1.20732 0.00001 -0.00016 -0.00002 -0.00019 1.20713 D36 1.16443 -0.00001 -0.00028 -0.00001 -0.00028 1.16414 D37 -2.96520 -0.00001 -0.00032 0.00001 -0.00030 -2.96550 D38 -0.91575 -0.00000 -0.00031 0.00004 -0.00027 -0.91603 D39 1.29040 -0.00001 0.00014 -0.00010 0.00004 1.29044 D40 -0.79007 -0.00000 0.00015 -0.00004 0.00011 -0.78996 D41 -2.90139 -0.00001 0.00014 -0.00006 0.00008 -2.90131 D42 -2.94500 -0.00001 0.00004 0.00002 0.00006 -2.94495 D43 1.25770 0.00000 0.00006 0.00007 0.00013 1.25783 D44 -0.85361 -0.00000 0.00004 0.00006 0.00010 -0.85351 D45 -0.83223 0.00000 0.00016 -0.00002 0.00014 -0.83209 D46 -2.91271 0.00001 0.00017 0.00004 0.00021 -2.91249 D47 1.25916 0.00001 0.00016 0.00003 0.00019 1.25935 D48 -3.04310 0.00001 0.00016 0.00001 0.00017 -3.04294 D49 0.09962 0.00001 0.00017 0.00004 0.00021 0.09983 D50 1.18170 0.00001 0.00019 -0.00002 0.00017 1.18187 D51 -1.95877 0.00001 0.00020 0.00001 0.00021 -1.95856 D52 -0.93702 -0.00001 0.00009 -0.00004 0.00005 -0.93697 D53 2.20569 -0.00001 0.00010 -0.00000 0.00009 2.20579 D54 1.10598 0.00000 -0.00007 0.00002 -0.00005 1.10593 D55 -0.99520 0.00000 -0.00008 0.00001 -0.00006 -0.99526 D56 -3.08742 0.00000 -0.00008 0.00003 -0.00006 -3.08748 D57 -1.06336 -0.00000 -0.00002 -0.00003 -0.00005 -1.06341 D58 3.11864 -0.00000 -0.00003 -0.00004 -0.00006 3.11858 D59 1.02642 -0.00000 -0.00003 -0.00002 -0.00006 1.02637 D60 -3.12906 0.00000 -0.00004 -0.00002 -0.00006 -3.12912 D61 1.05294 0.00000 -0.00004 -0.00002 -0.00007 1.05287 D62 -1.03928 0.00000 -0.00005 -0.00001 -0.00007 -1.03934 D63 1.86195 0.00000 -0.00011 0.00004 -0.00007 1.86188 D64 -1.28330 0.00001 -0.00004 0.00005 0.00001 -1.28329 D65 -2.25636 -0.00000 -0.00014 0.00006 -0.00009 -2.25645 D66 0.88158 0.00000 -0.00007 0.00006 -0.00001 0.88157 D67 -0.17290 -0.00000 -0.00012 0.00003 -0.00009 -0.17299 D68 2.96504 -0.00000 -0.00004 0.00003 -0.00001 2.96503 D69 0.00756 -0.00000 0.00005 -0.00005 -0.00000 0.00756 D70 3.14035 -0.00000 0.00000 0.00004 0.00004 3.14039 D71 -3.13511 -0.00000 0.00004 -0.00008 -0.00004 -3.13515 D72 -0.00232 0.00000 -0.00001 0.00001 -0.00000 -0.00232 D73 3.14057 0.00000 -0.00002 -0.00001 -0.00003 3.14054 D74 0.00772 0.00000 -0.00002 0.00001 -0.00001 0.00770 D75 0.00004 -0.00000 -0.00001 0.00002 0.00001 0.00005 D76 -3.13281 0.00000 -0.00002 0.00004 0.00003 -3.13279 D77 3.13590 0.00000 -0.00003 0.00006 0.00004 3.13594 D78 -0.00409 0.00000 -0.00002 0.00006 0.00004 -0.00405 D79 0.00300 -0.00000 0.00002 -0.00002 -0.00000 0.00299 D80 -3.13700 0.00000 0.00002 -0.00003 -0.00000 -3.13700 D81 0.00139 -0.00000 0.00002 -0.00004 -0.00002 0.00137 D82 -3.13966 0.00000 -0.00001 0.00001 0.00000 -3.13965 D83 3.13410 -0.00000 0.00002 -0.00006 -0.00003 3.13407 D84 -0.00695 -0.00000 -0.00000 -0.00001 -0.00001 -0.00696 D85 0.00520 -0.00000 0.00003 -0.00010 -0.00006 0.00513 D86 -3.12644 -0.00000 0.00000 -0.00004 -0.00004 -3.12647 D87 3.13884 -0.00000 0.00003 -0.00008 -0.00005 3.13879 D88 0.00720 -0.00000 0.00000 -0.00002 -0.00002 0.00718 D89 -2.95484 -0.00000 -0.00011 -0.00023 -0.00035 -2.95518 D90 0.18681 -0.00000 -0.00009 -0.00027 -0.00036 0.18645 D91 0.19501 -0.00000 -0.00011 -0.00025 -0.00036 0.19465 D92 -2.94653 -0.00000 -0.00009 -0.00029 -0.00038 -2.94690 D93 3.14103 0.00000 0.00002 -0.00001 0.00001 3.14104 D94 -0.00142 -0.00000 -0.00001 0.00001 -0.00000 -0.00142 D95 -0.00217 0.00000 0.00001 -0.00000 0.00001 -0.00216 D96 3.13856 -0.00000 -0.00001 0.00001 0.00000 3.13856 D97 3.14006 -0.00000 -0.00004 0.00004 -0.00000 3.14006 D98 -0.00067 0.00000 -0.00001 0.00002 0.00001 -0.00066 D99 -0.00207 -0.00000 -0.00001 -0.00001 -0.00002 -0.00210 D100 3.14038 0.00000 0.00002 -0.00003 -0.00001 3.14037 D101 -3.13343 -0.00000 0.00001 -0.00003 -0.00002 -3.13344 D102 0.02122 -0.00000 0.00001 -0.00005 -0.00004 0.02118 D103 0.00811 -0.00000 -0.00001 0.00001 -0.00000 0.00811 D104 -3.12043 -0.00000 -0.00002 -0.00001 -0.00003 -3.12045 D105 3.13517 0.00000 -0.00002 0.00003 0.00001 3.13518 D106 -0.00352 0.00000 -0.00002 0.00004 0.00002 -0.00351 D107 -0.00637 0.00000 0.00001 -0.00001 -0.00000 -0.00637 D108 3.13812 0.00000 0.00001 -0.00000 0.00000 3.13813 D109 -0.00448 -0.00000 0.00001 -0.00001 -0.00000 -0.00448 D110 -3.13946 0.00000 -0.00000 0.00000 0.00000 -3.13946 D111 3.12422 0.00000 0.00001 0.00001 0.00002 3.12425 D112 -0.01076 0.00000 0.00000 0.00002 0.00002 -0.01073 D113 0.00105 0.00000 -0.00001 0.00002 0.00001 0.00106 D114 -3.13879 -0.00000 0.00000 -0.00001 -0.00001 -3.13880 D115 3.13970 0.00000 -0.00000 0.00001 0.00000 3.13970 D116 -0.00014 -0.00000 0.00001 -0.00002 -0.00001 -0.00015 D117 -0.00095 0.00000 -0.00001 0.00002 0.00001 -0.00094 D118 -3.13937 0.00000 -0.00002 0.00003 0.00001 -3.13936 D119 3.13406 0.00000 0.00001 0.00000 0.00001 3.13407 D120 -0.00436 0.00000 -0.00000 0.00002 0.00001 -0.00435 D121 0.00267 -0.00000 0.00000 -0.00002 -0.00001 0.00265 D122 3.14108 -0.00000 0.00001 -0.00003 -0.00002 3.14107 D123 -3.14067 0.00000 -0.00000 0.00001 0.00000 -3.14067 D124 -0.00225 -0.00000 0.00001 -0.00001 -0.00000 -0.00225 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001884 0.000006 NO RMS Displacement 0.000430 0.000004 NO Predicted change in Energy=-2.598407D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758598 -1.549166 2.613499 2 9 0 -3.555772 -0.925229 1.740064 3 9 0 -6.938218 -0.987439 -1.492467 4 8 0 -0.783241 0.307536 -1.220951 5 7 0 -2.204953 2.004916 0.784653 6 7 0 1.569502 -1.036532 0.238713 7 7 0 -1.995655 2.742760 -0.325202 8 7 0 -3.831472 3.465883 0.763943 9 7 0 8.697561 0.778985 -1.731796 10 6 0 -1.506746 -0.179066 -0.116025 11 6 0 -0.867407 -1.537210 0.291942 12 6 0 -1.388661 0.834567 1.047632 13 6 0 -2.976139 -0.397433 -0.489766 14 6 0 -0.783761 -2.491134 -0.902322 15 6 0 0.499076 -1.348638 0.900154 16 6 0 -3.934648 -0.764922 0.452852 17 6 0 -3.419858 -0.237111 -1.803082 18 6 0 2.669586 -0.932189 1.066453 19 6 0 -5.269931 -0.969308 0.152169 20 6 0 -4.751490 -0.433135 -2.158575 21 6 0 -3.308205 2.438424 1.412528 22 6 0 2.416966 -1.172726 2.389634 23 6 0 -5.651358 -0.795973 -1.169709 24 6 0 3.974409 -0.574120 0.479094 25 6 0 -2.994834 3.607795 -0.293124 26 6 0 5.158833 -0.668602 1.222152 27 6 0 4.034666 -0.130144 -0.848210 28 6 0 6.376189 -0.319449 0.659588 29 6 0 5.247541 0.220016 -1.422205 30 6 0 6.421639 0.127012 -0.666806 31 6 0 7.682349 0.488033 -1.256603 32 1 0 -1.519055 -1.968522 1.058955 33 1 0 -0.344503 1.145156 1.133062 34 1 0 -1.720096 0.407880 1.994154 35 1 0 -0.125952 -2.073705 -1.665355 36 1 0 -1.774019 -2.651477 -1.334625 37 1 0 -0.383505 -3.455112 -0.581335 38 1 0 -1.027307 1.242060 -1.341410 39 1 0 -2.694632 0.040283 -2.558969 40 1 0 -5.980279 -1.250329 0.919400 41 1 0 -5.092775 -0.309699 -3.179175 42 1 0 -3.676386 1.985463 2.322599 43 1 0 3.096407 -1.142104 3.228488 44 1 0 -3.116331 4.364369 -1.054927 45 1 0 5.136202 -1.028668 2.244877 46 1 0 3.117701 -0.061184 -1.421330 47 1 0 7.290527 -0.395785 1.237020 48 1 0 5.291036 0.565788 -2.448875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445894 0.000000 3 F 8.741594 4.679109 0.000000 4 O 4.530741 4.239605 6.295587 0.000000 5 N 4.975823 3.365007 6.045102 2.987442 0.000000 6 N 2.561243 5.341805 8.682206 3.077750 4.878009 7 N 5.885788 4.489257 6.301255 2.864023 1.349072 8 N 7.045588 4.506737 5.880079 4.817330 2.186416 9 N 9.344999 12.849215 15.737062 9.506252 11.256120 10 C 3.802533 2.863623 5.661179 1.407516 2.463431 11 C 2.834371 3.114304 6.351465 2.387262 3.818174 12 C 3.569992 2.876232 6.369410 2.406401 1.450933 13 C 4.990491 2.363617 4.129356 2.416695 2.826686 14 C 3.953122 4.137428 6.362916 2.816750 5.008008 15 C 1.744453 4.162514 7.821026 2.980996 4.309459 16 C 5.225897 1.351355 3.585416 3.726010 3.282368 17 C 6.219901 3.611905 3.610862 2.754500 3.633051 18 C 2.534934 6.261700 9.942888 4.323327 5.697994 19 C 6.537396 2.337027 2.342720 4.862734 4.317423 20 C 7.374232 4.107467 2.352175 4.144241 4.592552 21 C 5.820832 3.388617 5.775164 4.225085 1.341388 22 C 1.715228 6.013052 10.130375 5.046665 5.833996 23 C 7.481143 3.588171 1.340462 4.991886 4.852033 24 C 3.980934 7.643098 11.096995 5.128616 6.702933 25 C 7.009347 4.999681 6.172915 4.079671 2.086800 26 C 4.698224 8.733753 12.401994 6.498450 7.846302 27 C 4.972894 8.058913 11.025162 4.852085 6.793936 28 C 6.073492 10.008909 13.503739 7.428794 8.891249 29 C 6.290272 9.423898 12.245636 6.034774 7.974695 30 C 6.755738 10.317411 13.431660 7.228414 8.947142 31 C 8.189396 11.716343 14.696722 8.467590 10.209134 32 H 2.789296 2.387590 6.069563 3.304517 4.041523 33 H 3.266174 3.868745 7.410697 2.536824 2.078906 34 H 3.218314 2.282859 6.429015 3.350323 2.061190 35 H 4.400700 4.967850 6.900495 2.509947 5.192295 36 H 4.818394 3.950733 5.427973 3.122551 5.134106 37 H 3.891529 4.674664 7.062849 3.837502 5.915700 38 H 5.159623 4.537153 6.319205 0.973351 2.547341 39 H 6.419157 4.489483 4.494626 2.348432 3.908885 40 H 6.954979 2.580196 2.608421 5.832430 4.986769 41 H 8.326459 5.190392 2.590362 4.773647 5.422997 42 H 5.678672 2.970862 5.833731 4.872625 2.128561 43 H 2.451379 6.820112 11.090763 6.078703 6.631778 44 H 7.965069 5.998744 6.590910 4.682816 3.127568 45 H 4.423823 8.707235 12.639661 6.988362 8.076351 46 H 4.905029 7.434799 10.098738 3.923450 6.120930 47 H 6.774296 10.870859 14.500253 8.468885 9.804700 48 H 7.116435 9.901330 12.364541 6.202526 8.289550 6 7 8 9 10 6 N 0.000000 7 N 5.226031 0.000000 8 N 7.051108 2.253745 0.000000 9 N 7.615000 10.962654 13.054685 0.000000 10 C 3.213159 2.969824 4.411842 10.375763 0.000000 11 C 2.488380 4.468999 5.834330 10.047332 1.555553 12 C 3.592505 2.427821 3.601614 10.462322 1.547738 13 C 4.647794 3.293819 4.150734 11.798385 1.531824 14 C 2.992604 5.403277 6.895725 10.063656 2.546886 15 C 1.296428 4.946182 6.477022 8.869560 2.534529 16 C 5.515007 4.082756 4.243481 12.912360 2.561554 17 C 5.449929 3.618304 4.524512 12.160156 2.551378 18 C 1.380661 6.099707 7.854827 6.862564 4.405360 19 C 6.840312 4.972748 4.702590 14.201996 3.854605 20 C 6.787196 4.587177 4.958819 13.510306 3.842516 21 C 6.102884 2.198890 1.322930 12.521140 3.526044 22 C 2.315859 6.494042 7.950002 7.761523 4.760378 23 C 7.360866 5.157519 5.021396 14.446035 4.320722 24 C 2.460728 6.876791 8.794006 5.387680 5.527503 25 C 6.533437 1.321996 1.355541 12.115446 4.072602 26 C 3.739762 8.075791 9.906034 4.831553 6.816180 27 C 2.842530 6.700141 8.798100 4.832166 5.589788 28 C 4.878071 8.968540 10.887422 3.509137 7.922243 29 C 4.226764 7.748003 9.886525 3.508693 6.890992 30 C 5.071196 8.820979 10.877563 2.595977 7.953384 31 C 6.475119 9.980735 12.063095 1.158066 9.283610 32 H 3.328752 4.933479 5.913295 10.941496 2.140766 33 H 3.036946 2.721245 4.204875 9.492124 2.159766 34 H 3.998669 3.302576 3.914423 11.070140 2.200654 35 H 2.752411 5.337615 7.093616 9.273437 2.810101 36 H 4.032688 5.492345 6.786692 11.026323 2.769339 37 H 3.215003 6.409232 7.848466 10.085479 3.494375 38 H 3.798972 2.054867 4.152257 9.743710 1.936758 39 H 5.212427 3.575146 4.906005 11.446045 2.725282 40 H 7.583419 5.776765 5.184997 15.052772 4.715104 41 H 7.523044 5.201426 5.603043 13.908756 4.718004 42 H 6.402686 3.226330 2.155250 13.077014 3.916557 43 H 3.358770 7.324614 8.677731 7.724501 5.770807 44 H 7.266380 2.101911 2.151044 12.364513 4.910713 45 H 4.092200 8.467134 10.139690 5.636028 7.101016 46 H 2.470621 5.933802 8.093616 5.651293 4.806581 47 H 5.842713 9.925935 11.782832 3.489082 8.903354 48 H 4.862136 7.895888 10.097172 3.487703 7.225429 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521292 2.530120 0.000000 14 C 1.530763 3.902373 3.059462 0.000000 15 C 1.507566 2.889928 3.861838 2.489958 0.000000 16 C 3.167064 3.064992 1.393670 3.839843 4.494298 17 C 3.548858 3.660714 1.395489 3.583433 4.888867 18 C 3.670999 4.426189 5.880646 4.269894 2.216348 19 C 4.441202 4.372651 2.449613 4.853208 5.829650 20 C 4.723359 4.816166 2.436815 4.642888 6.145113 21 C 4.797799 2.527876 3.430900 6.002657 5.394419 22 C 3.914111 4.506993 6.162597 4.777011 2.434707 23 C 5.056882 5.074037 2.788898 5.161256 6.512881 24 C 4.940217 5.574061 7.019974 5.312574 3.585401 25 C 5.598154 3.473933 4.010097 6.515896 6.180417 26 C 6.159167 6.720094 8.317570 6.568824 4.720113 27 C 5.225907 5.825579 7.025049 5.366046 4.128184 28 C 7.354440 7.859722 9.423011 7.643342 5.971395 29 C 6.589289 7.107528 8.299374 6.633041 5.513796 30 C 7.537839 8.027498 9.414065 7.669938 6.301559 31 C 8.921767 9.365512 10.722662 8.981981 7.721682 32 H 1.094981 2.806143 2.643851 2.158793 2.117151 33 H 2.859370 1.092717 3.455237 4.190267 2.642892 34 H 2.721760 1.089869 2.897591 4.203639 3.034290 35 H 2.160693 4.172862 3.509339 1.090495 2.738287 36 H 2.170083 4.239830 2.690650 1.092339 3.443630 37 H 2.162203 4.697363 4.009930 1.092012 2.722314 38 H 3.227654 2.450337 2.685365 3.766809 3.750489 39 H 3.735630 3.917144 2.133646 3.578265 4.908605 40 H 5.159212 5.044421 3.426081 5.644649 6.480129 41 H 5.604389 5.735478 3.423560 5.339505 6.999223 42 H 4.941979 2.860732 3.752058 6.229552 5.529383 43 H 4.948861 5.364624 7.159313 5.825734 3.494270 44 H 6.457581 4.457028 4.797272 7.243072 7.037894 45 H 6.333710 6.890492 8.584102 6.862189 4.838759 46 H 4.582034 5.215884 6.173797 4.625520 3.728810 47 H 8.291436 8.768007 10.410871 8.611702 6.866237 48 H 7.061238 7.544279 8.550560 6.974221 6.151739 16 17 18 19 20 16 C 0.000000 17 C 2.373358 0.000000 18 C 6.634787 6.767474 0.000000 19 C 1.383895 2.789604 7.992073 0.000000 20 C 2.756241 1.392137 8.106925 2.428127 0.000000 21 C 3.402180 4.184627 6.871302 4.129105 4.804342 22 C 6.652851 7.247259 1.368388 8.008496 8.521735 23 C 2.362364 2.386018 8.617256 1.386685 1.385377 24 C 7.911402 7.745779 1.475047 9.258557 9.116935 25 C 4.534356 4.152581 7.385496 5.130714 4.784858 26 C 9.126473 9.106710 2.508001 10.487823 10.473742 27 C 8.099733 7.516193 2.484483 9.395770 8.888499 28 C 10.322526 10.101191 3.778875 11.675269 11.479557 29 C 9.423298 8.687799 3.763887 10.700952 10.047362 30 C 10.454753 9.913565 4.266613 11.771383 11.286184 31 C 11.808758 11.139277 5.704508 13.109922 12.500499 32 H 2.766063 3.847348 4.314946 3.986196 4.812333 33 H 4.123133 4.470952 3.661220 5.449124 5.722535 34 H 2.941992 4.210012 4.682492 4.229762 5.209780 35 H 4.550371 3.773839 4.071961 5.566292 4.932580 36 H 3.379717 2.959291 5.335424 4.154715 3.803324 37 H 4.573542 4.589949 4.289722 5.531222 5.540697 38 H 3.962321 2.850507 4.918555 5.012065 4.164563 39 H 3.355154 1.083636 6.547077 3.873205 2.148280 40 H 2.153576 3.872244 8.656963 1.082686 3.413452 41 H 3.839284 2.167383 8.869448 3.400636 1.083207 42 H 3.335757 4.693282 7.096617 3.997602 5.204459 43 H 7.568498 8.282356 2.213738 8.915672 9.545291 44 H 5.408573 4.671775 8.125923 5.877345 5.187275 45 H 9.249932 9.498352 2.735358 10.614639 10.840272 46 H 7.330991 6.551059 2.673672 8.582131 7.912399 47 H 11.258585 11.134620 4.655096 12.620260 12.511661 48 H 9.762379 8.771623 4.633946 10.984351 10.096259 21 22 23 24 25 21 C 0.000000 22 C 6.839058 0.000000 23 C 4.756011 8.826592 0.000000 24 C 7.936195 2.536557 9.768478 0.000000 25 C 2.091622 7.703126 5.217155 8.164256 0.000000 26 C 9.021120 3.022416 11.072374 1.401400 9.330912 27 C 8.101002 3.766639 9.714204 1.400887 7.980863 28 C 10.097538 4.404156 12.175192 2.421979 10.205243 29 C 9.282125 4.947930 10.949064 2.422077 8.982684 30 C 10.214506 5.202745 12.118667 2.791703 10.046166 31 C 11.476959 6.616452 13.395671 4.229614 11.165279 32 H 4.769407 4.230397 4.839188 5.697257 5.924640 33 H 3.245639 3.818018 6.101922 4.694314 3.888811 34 H 2.642628 4.446347 5.187882 5.973870 4.134737 35 H 6.321345 4.870434 5.692836 4.864193 6.510986 36 H 5.983951 5.798376 4.301611 6.375689 6.461703 37 H 6.874818 4.677455 5.930218 5.330669 7.535699 38 H 3.770672 5.622713 5.056176 5.624047 3.250657 39 H 4.679780 7.217236 3.372180 7.354143 4.236900 40 H 4.581489 8.525334 2.163101 9.987338 5.829620 41 H 5.640976 9.388965 2.141596 9.780934 5.298813 42 H 1.081184 6.863497 4.881918 8.275545 3.152536 43 H 7.558898 1.079932 9.797313 2.941540 8.489199 44 H 3.135988 8.552298 5.750537 8.776132 1.080514 45 H 9.166326 2.726894 11.317464 2.162028 9.698040 46 H 7.454600 4.031130 8.803388 2.146780 7.217849 47 H 10.972542 5.067915 13.169848 3.406302 11.142649 48 H 9.610627 5.890151 11.100750 3.406743 9.086072 26 27 28 29 30 26 C 0.000000 27 C 2.416628 0.000000 28 C 1.385764 2.791419 0.000000 29 C 2.791081 1.386776 2.428730 0.000000 30 C 2.407455 2.407629 1.400254 1.399208 0.000000 31 C 3.721581 3.722166 2.455579 2.455106 1.437911 32 H 6.805191 6.153108 8.075507 7.532110 8.391909 33 H 5.795202 4.972821 6.894705 6.217414 7.075084 34 H 7.005318 6.440947 8.237713 7.762395 8.570148 35 H 6.183928 4.664322 7.124648 5.847624 6.979341 36 H 7.650708 6.350948 8.708681 7.586531 8.679561 37 H 6.460241 5.535962 7.554187 6.776600 7.690832 38 H 6.963534 5.267804 7.826497 6.358052 7.562091 39 H 8.745074 6.945444 9.631631 8.025126 9.310972 40 H 11.158400 10.231245 12.394206 11.563260 12.578580 41 H 11.162256 9.422092 12.094351 10.501889 11.793407 42 H 9.290649 8.601753 10.446650 9.837523 10.693947 43 H 2.916023 4.303936 4.246526 5.302046 5.276470 44 H 9.949585 8.448677 10.723136 9.341569 10.444075 45 H 1.084494 3.404103 2.133940 3.875448 3.386124 46 H 3.394580 1.083534 3.874876 2.148324 3.394220 47 H 2.149132 3.875485 1.084098 3.409469 2.157043 48 H 3.875259 2.150560 3.409361 1.084205 2.155588 31 32 33 34 35 31 C 0.000000 32 H 9.801139 0.000000 33 H 8.400754 3.328672 0.000000 34 H 9.948861 2.561699 1.782501 0.000000 35 H 8.227949 3.061643 4.270827 4.700166 0.000000 36 H 9.964211 2.502131 4.748412 4.521431 1.777450 37 H 9.003465 2.487966 4.909495 4.831390 1.774744 38 H 8.742646 4.038738 2.568779 3.507392 3.451329 39 H 10.467969 4.301936 4.513861 4.670736 3.444649 40 H 13.943611 4.520817 6.127476 4.696159 6.452290 41 H 12.943588 5.786615 6.577087 6.217171 5.483858 42 H 12.003077 4.678127 3.636284 2.534505 6.707176 43 H 6.618478 5.166462 4.632734 5.208141 5.933057 44 H 11.475110 6.864787 4.778458 5.186537 7.124870 45 H 4.587332 6.825114 5.999981 7.009662 6.638695 46 H 4.600521 5.593681 4.468449 5.940525 3.825058 47 H 2.674475 8.950640 7.789672 9.078021 8.139002 48 H 2.673189 8.068763 6.702629 8.301892 6.076560 36 37 38 39 40 36 H 0.000000 37 H 1.773923 0.000000 38 H 3.964500 4.801627 0.000000 39 H 3.097115 4.633587 2.388868 0.000000 40 H 4.973577 6.199770 5.987921 4.955825 0.000000 41 H 4.460990 6.230539 4.723703 2.501646 4.297763 42 H 6.204475 6.991120 4.582056 5.345772 4.212747 43 H 6.842606 5.654604 6.601001 8.272172 9.366420 44 H 7.148575 8.296801 3.767613 4.597574 6.604922 45 H 7.949685 6.658999 7.483749 9.248867 11.197417 46 H 5.535888 4.948008 4.345794 5.923490 9.469230 47 H 9.688524 8.459118 8.860993 10.691262 13.302083 48 H 7.842661 7.201093 6.450215 8.003697 11.903196 41 42 43 44 45 41 H 0.000000 42 H 6.127271 0.000000 43 H 10.431382 7.514855 0.000000 44 H 5.501425 4.168997 9.341681 0.000000 45 H 11.600397 9.314115 2.267404 10.396050 0.000000 46 H 8.400220 8.022805 4.773851 7.653948 4.295515 47 H 13.147485 11.274840 4.702508 11.671109 2.461186 48 H 10.446211 10.256564 6.321845 9.330387 4.959593 46 47 48 46 H 0.000000 47 H 4.958958 0.000000 48 H 2.484416 4.302140 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894258 0.0617304 0.0598138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6096019995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-66136.chk" B after Tr= -0.000003 0.000001 -0.000042 Rot= 1.000000 -0.000010 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3132. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3132. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1447 732. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275042 A.U. after 6 cycles NFock= 6 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 0.000003677 -0.000004406 0.000003907 2 9 -0.000002141 -0.000002416 0.000002512 3 9 -0.000001886 0.000002312 -0.000000673 4 8 -0.000005025 -0.000002343 0.000003602 5 7 -0.000015014 -0.000005978 0.000000734 6 7 -0.000010369 0.000001419 0.000004470 7 7 -0.000003553 0.000012944 0.000009866 8 7 0.000002600 -0.000010745 0.000004838 9 7 -0.000001787 -0.000005288 -0.000000957 10 6 0.000001244 0.000000444 -0.000004190 11 6 0.000002900 0.000001230 0.000000330 12 6 0.000004065 -0.000005027 -0.000004075 13 6 -0.000000303 -0.000003041 0.000008746 14 6 0.000001030 0.000004893 -0.000000313 15 6 0.000000835 0.000002531 -0.000017765 16 6 0.000009093 -0.000000075 -0.000007481 17 6 -0.000002756 0.000003491 0.000000975 18 6 0.000013850 0.000000467 0.000004603 19 6 -0.000009551 -0.000000364 -0.000006570 20 6 0.000004024 0.000002706 -0.000000252 21 6 0.000006812 0.000007750 0.000015360 22 6 -0.000004551 -0.000002600 -0.000007847 23 6 0.000000390 -0.000002014 0.000009791 24 6 -0.000002116 -0.000003869 -0.000004062 25 6 0.000007865 -0.000001042 -0.000007032 26 6 -0.000006420 0.000002337 -0.000005642 27 6 0.000000880 -0.000002631 0.000007550 28 6 0.000001913 0.000001154 -0.000009704 29 6 0.000002183 0.000002323 -0.000001536 30 6 -0.000001413 -0.000007158 0.000003005 31 6 0.000003996 0.000018312 -0.000002417 32 1 0.000000774 -0.000002931 -0.000001616 33 1 0.000001139 0.000000546 0.000003143 34 1 -0.000000269 -0.000003486 0.000000524 35 1 -0.000000986 0.000001347 -0.000002522 36 1 -0.000001534 0.000000607 -0.000003918 37 1 0.000001009 -0.000000932 -0.000004434 38 1 0.000003091 0.000001853 0.000002930 39 1 -0.000001138 0.000002449 -0.000000031 40 1 0.000001590 -0.000001274 -0.000000522 41 1 -0.000000959 0.000003332 0.000002257 42 1 0.000000034 -0.000006042 0.000003975 43 1 -0.000000423 -0.000004941 -0.000001627 44 1 -0.000001711 0.000001694 0.000006194 45 1 0.000001091 -0.000001401 -0.000000993 46 1 -0.000002482 0.000002127 -0.000000948 47 1 -0.000000345 -0.000000886 -0.000003287 48 1 0.000000647 0.000002624 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018312 RMS 0.000005045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012946 RMS 0.000002676 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= -2.06D-08 DEPred=-2.60D-08 R= 7.92D-01 Trust test= 7.92D-01 RLast= 1.48D-03 DXMaxT set to 1.65D-01 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00234 0.00399 0.00484 0.00727 0.00762 Eigenvalues --- 0.00960 0.01033 0.01321 0.01469 0.01534 Eigenvalues --- 0.01692 0.01720 0.01789 0.01892 0.02059 Eigenvalues --- 0.02090 0.02109 0.02150 0.02153 0.02175 Eigenvalues --- 0.02183 0.02185 0.02194 0.02202 0.02208 Eigenvalues --- 0.02214 0.02236 0.02244 0.02273 0.02280 Eigenvalues --- 0.02289 0.02402 0.02467 0.02500 0.02574 Eigenvalues --- 0.02788 0.03486 0.03986 0.04895 0.05026 Eigenvalues --- 0.05463 0.05644 0.05715 0.05828 0.06601 Eigenvalues --- 0.07136 0.07798 0.08478 0.09249 0.12557 Eigenvalues --- 0.14807 0.15733 0.15907 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16007 0.16028 0.16062 0.16168 0.16936 Eigenvalues --- 0.17397 0.19255 0.20408 0.21946 0.22064 Eigenvalues --- 0.22638 0.22772 0.23484 0.23872 0.24083 Eigenvalues --- 0.24189 0.24482 0.24690 0.24970 0.24990 Eigenvalues --- 0.25038 0.25214 0.25672 0.26003 0.27066 Eigenvalues --- 0.27949 0.28674 0.29287 0.29642 0.30366 Eigenvalues --- 0.31519 0.32574 0.32886 0.33927 0.34369 Eigenvalues --- 0.34482 0.34569 0.34608 0.34871 0.35246 Eigenvalues --- 0.35382 0.35468 0.35480 0.35526 0.35584 Eigenvalues --- 0.35641 0.35723 0.35886 0.36060 0.36132 Eigenvalues --- 0.36640 0.39559 0.39873 0.41888 0.42527 Eigenvalues --- 0.43022 0.43610 0.44863 0.45728 0.46485 Eigenvalues --- 0.46680 0.47028 0.47259 0.47551 0.47647 Eigenvalues --- 0.48211 0.48325 0.49256 0.50098 0.52473 Eigenvalues --- 0.52862 0.53343 0.54860 0.56722 0.60917 Eigenvalues --- 0.62285 0.65755 1.29412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.99207019D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24230 -0.06407 -0.13510 -0.04314 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033912 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29654 0.00000 0.00001 0.00003 0.00004 3.29658 R2 3.24131 -0.00000 -0.00001 -0.00000 -0.00001 3.24130 R3 2.55369 0.00000 -0.00000 0.00001 0.00001 2.55370 R4 2.53311 0.00000 -0.00000 -0.00001 -0.00001 2.53310 R5 2.65982 -0.00000 0.00001 -0.00002 -0.00002 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00001 -0.00001 0.00001 0.00000 2.54938 R8 2.74187 0.00000 0.00000 -0.00000 0.00000 2.74187 R9 2.53486 -0.00000 0.00001 -0.00000 0.00000 2.53486 R10 2.44989 -0.00001 0.00001 -0.00002 -0.00001 2.44988 R11 2.60907 0.00001 0.00001 0.00001 0.00002 2.60909 R12 2.49821 -0.00001 0.00000 -0.00002 -0.00001 2.49820 R13 2.49998 -0.00000 0.00001 -0.00001 0.00000 2.49998 R14 2.56160 0.00000 0.00001 0.00001 0.00002 2.56162 R15 2.18843 -0.00000 0.00001 -0.00000 0.00000 2.18843 R16 2.93957 -0.00000 0.00001 0.00001 0.00002 2.93959 R17 2.92480 0.00000 0.00001 -0.00001 -0.00000 2.92480 R18 2.89473 0.00000 -0.00001 -0.00000 -0.00002 2.89471 R19 2.89272 -0.00000 -0.00001 -0.00001 -0.00001 2.89271 R20 2.84889 -0.00000 0.00001 -0.00001 -0.00001 2.84888 R21 2.06921 0.00000 -0.00001 0.00000 -0.00001 2.06921 R22 2.06494 0.00000 -0.00000 0.00001 0.00000 2.06494 R23 2.05955 0.00000 -0.00000 0.00000 -0.00000 2.05955 R24 2.63365 -0.00000 -0.00000 -0.00000 -0.00001 2.63365 R25 2.63709 0.00000 0.00001 0.00000 0.00001 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06422 0.00000 -0.00001 0.00001 0.00000 2.06422 R28 2.06360 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00001 -0.00001 0.00001 0.00001 2.61519 R30 2.63076 -0.00000 -0.00000 -0.00001 -0.00001 2.63075 R31 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58588 -0.00000 0.00000 -0.00001 -0.00001 2.58587 R33 2.78744 -0.00000 0.00000 -0.00001 -0.00001 2.78743 R34 2.62045 -0.00001 0.00001 -0.00002 -0.00001 2.62045 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61798 0.00000 0.00000 0.00000 0.00001 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00001 0.00001 0.00000 2.04314 R39 2.04078 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00001 -0.00001 -0.00000 2.64826 R41 2.64729 -0.00001 0.00001 -0.00002 -0.00001 2.64728 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00001 0.00001 2.61873 R44 2.04940 0.00000 -0.00001 0.00000 -0.00001 2.04939 R45 2.62063 0.00000 -0.00000 0.00001 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00001 0.00000 2.04758 R47 2.64610 -0.00001 0.00001 -0.00002 -0.00001 2.64609 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64412 -0.00000 0.00001 -0.00001 -0.00000 2.64412 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00001 2.04884 R51 2.71726 0.00001 -0.00001 0.00001 0.00000 2.71726 A1 1.56122 -0.00000 -0.00000 -0.00000 -0.00001 1.56121 A2 1.87568 0.00000 -0.00003 0.00003 -0.00000 1.87568 A3 2.09785 -0.00000 0.00001 -0.00001 -0.00000 2.09785 A4 1.91338 0.00000 -0.00000 0.00001 0.00000 1.91338 A5 2.26343 0.00000 0.00000 0.00002 0.00002 2.26344 A6 1.95002 0.00000 -0.00001 0.00002 0.00001 1.95003 A7 1.79328 0.00000 -0.00001 0.00003 0.00002 1.79330 A8 1.79210 0.00001 -0.00003 0.00005 0.00002 1.79212 A9 1.87178 -0.00000 -0.00001 -0.00001 -0.00002 1.87176 A10 1.90136 0.00000 -0.00001 -0.00003 -0.00004 1.90133 A11 1.92925 -0.00000 0.00001 -0.00002 -0.00001 1.92924 A12 1.92118 -0.00000 0.00000 0.00001 0.00001 1.92119 A13 1.91111 0.00000 -0.00002 0.00003 0.00001 1.91112 A14 1.92835 0.00000 0.00002 0.00002 0.00004 1.92839 A15 1.94113 0.00000 0.00001 -0.00001 0.00000 1.94114 A16 1.94888 -0.00000 -0.00000 -0.00002 -0.00002 1.94886 A17 1.85774 0.00000 -0.00002 0.00003 0.00000 1.85774 A18 1.92109 0.00000 -0.00001 0.00000 -0.00001 1.92108 A19 1.91086 -0.00000 0.00001 0.00000 0.00001 1.91087 A20 1.88189 -0.00000 0.00002 -0.00000 0.00001 1.88190 A21 1.92738 0.00001 -0.00001 0.00001 0.00000 1.92738 A22 1.89916 -0.00000 0.00001 -0.00002 -0.00001 1.89915 A23 1.87771 -0.00000 -0.00000 0.00001 0.00001 1.87772 A24 1.89424 -0.00000 -0.00002 -0.00000 -0.00002 1.89422 A25 1.95342 -0.00000 0.00003 -0.00001 0.00002 1.95344 A26 1.91131 0.00000 -0.00001 0.00000 -0.00000 1.91131 A27 2.13211 0.00001 -0.00001 0.00005 0.00004 2.13215 A28 2.11560 -0.00001 0.00001 -0.00004 -0.00003 2.11557 A29 2.03548 -0.00000 0.00000 -0.00001 -0.00001 2.03546 A30 1.91805 0.00000 0.00001 -0.00001 0.00001 1.91806 A31 1.92911 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91857 0.00000 -0.00001 0.00001 -0.00001 1.91857 A33 1.90299 -0.00000 0.00000 -0.00000 0.00000 1.90299 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00001 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98881 -0.00000 0.00000 -0.00001 -0.00001 1.98880 A37 2.11380 -0.00000 0.00001 -0.00001 0.00001 2.11381 A38 2.18057 0.00001 -0.00002 0.00002 0.00000 2.18057 A39 2.07454 0.00000 -0.00001 0.00002 0.00001 2.07455 A40 2.04875 -0.00000 0.00001 -0.00003 -0.00002 2.04873 A41 2.15987 0.00000 0.00001 0.00001 0.00001 2.15988 A42 2.12738 0.00000 -0.00000 0.00001 0.00000 2.12739 A43 2.06358 0.00000 0.00002 -0.00001 0.00001 2.06359 A44 2.09219 -0.00000 -0.00001 0.00000 -0.00001 2.09218 A45 2.00351 -0.00000 0.00000 -0.00002 -0.00002 2.00350 A46 2.07653 -0.00000 0.00000 -0.00001 -0.00001 2.07652 A47 2.20312 0.00001 -0.00001 0.00003 0.00003 2.20315 A48 2.04211 0.00000 -0.00001 0.00000 -0.00000 2.04211 A49 2.11463 -0.00000 0.00001 -0.00000 0.00001 2.11464 A50 2.12645 0.00000 -0.00001 -0.00000 -0.00001 2.12644 A51 2.06681 0.00000 0.00000 0.00001 0.00001 2.06682 A52 2.12460 -0.00000 -0.00000 0.00000 0.00000 2.12460 A53 2.09177 -0.00000 0.00000 -0.00001 -0.00001 2.09176 A54 1.92499 -0.00001 0.00002 -0.00004 -0.00002 1.92497 A55 2.13967 0.00000 -0.00002 0.00000 -0.00001 2.13966 A56 2.21850 0.00000 -0.00000 0.00003 0.00003 2.21853 A57 1.92120 0.00000 0.00001 0.00001 0.00002 1.92122 A58 2.10963 -0.00000 -0.00002 -0.00001 -0.00003 2.10960 A59 2.25231 0.00000 0.00001 -0.00000 0.00001 2.25232 A60 2.06660 0.00000 -0.00000 0.00001 0.00001 2.06661 A61 2.08187 -0.00000 -0.00000 0.00000 -0.00000 2.08187 A62 2.13471 -0.00000 0.00000 -0.00001 -0.00001 2.13470 A63 2.11781 0.00000 -0.00000 0.00002 0.00002 2.11783 A64 2.08549 -0.00000 0.00000 -0.00001 -0.00001 2.08548 A65 2.07989 -0.00000 0.00000 -0.00001 -0.00001 2.07988 A66 2.00083 -0.00001 0.00002 -0.00005 -0.00003 2.00081 A67 2.12474 0.00000 -0.00002 0.00003 0.00001 2.12476 A68 2.15760 0.00000 -0.00000 0.00002 0.00001 2.15761 A69 2.10624 0.00000 -0.00000 0.00001 0.00001 2.10625 A70 2.09991 -0.00000 0.00001 -0.00000 0.00001 2.09992 A71 2.07696 -0.00000 -0.00001 -0.00000 -0.00001 2.07695 A72 2.10576 0.00000 0.00000 0.00000 0.00001 2.10577 A73 2.07707 -0.00000 0.00000 -0.00002 -0.00002 2.07705 A74 2.10035 -0.00000 -0.00001 0.00001 0.00001 2.10036 A75 2.08678 0.00000 -0.00001 0.00001 0.00000 2.08678 A76 2.10243 -0.00000 -0.00000 0.00000 0.00000 2.10243 A77 2.09395 -0.00000 0.00001 -0.00001 -0.00000 2.09395 A78 2.08708 0.00000 -0.00001 0.00001 -0.00000 2.08708 A79 2.10314 0.00000 0.00000 0.00001 0.00001 2.10315 A80 2.09297 -0.00000 0.00001 -0.00002 -0.00001 2.09296 A81 2.10059 -0.00000 0.00001 -0.00002 -0.00000 2.10059 A82 2.09099 0.00000 -0.00001 0.00001 -0.00000 2.09099 A83 2.09160 0.00000 -0.00000 0.00001 0.00001 2.09160 A84 3.14182 -0.00000 0.00017 -0.00016 0.00001 3.14183 A85 3.14144 0.00001 -0.00005 0.00055 0.00050 3.14194 D1 0.00620 0.00000 0.00001 -0.00002 -0.00001 0.00619 D2 -3.13860 0.00000 -0.00002 0.00006 0.00004 -3.13856 D3 -0.00610 -0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12646 0.00000 0.00001 0.00004 0.00005 3.12650 D5 -2.90113 0.00000 -0.00030 0.00020 -0.00010 -2.90123 D6 -0.82224 -0.00000 -0.00031 0.00019 -0.00012 -0.82236 D7 1.29974 0.00000 -0.00028 0.00018 -0.00010 1.29964 D8 3.02882 -0.00000 0.00004 0.00000 0.00005 3.02886 D9 0.01406 -0.00000 0.00001 -0.00010 -0.00009 0.01398 D10 -1.01972 -0.00000 0.00011 -0.00001 0.00011 -1.01962 D11 1.05769 0.00000 0.00009 -0.00001 0.00008 1.05777 D12 3.12697 -0.00000 0.00008 -0.00001 0.00007 3.12704 D13 1.96642 0.00000 0.00016 0.00012 0.00027 1.96669 D14 -2.23935 0.00000 0.00013 0.00011 0.00024 -2.23911 D15 -0.17007 0.00000 0.00013 0.00011 0.00024 -0.16984 D16 -0.01989 0.00001 -0.00001 0.00010 0.00010 -0.01979 D17 3.12909 0.00000 0.00002 0.00001 0.00003 3.12911 D18 -3.01893 0.00000 -0.00005 -0.00001 -0.00005 -3.01898 D19 0.13005 -0.00000 -0.00002 -0.00010 -0.00012 0.12992 D20 -0.00439 0.00000 -0.00001 0.00003 0.00002 -0.00437 D21 3.14055 -0.00000 0.00001 -0.00004 -0.00003 3.14052 D22 -0.00052 -0.00000 0.00002 -0.00004 -0.00002 -0.00054 D23 -3.13479 -0.00000 0.00002 -0.00004 -0.00002 -3.13481 D24 -0.00409 0.00000 -0.00001 0.00006 0.00006 -0.00403 D25 3.13231 0.00000 0.00000 0.00003 0.00003 3.13234 D26 0.01604 -0.00000 0.00000 -0.00006 -0.00006 0.01599 D27 -3.13335 0.00000 -0.00003 0.00004 0.00001 -3.13333 D28 -0.00733 0.00000 0.00000 -0.00000 0.00000 -0.00733 D29 3.13957 0.00000 -0.00001 0.00003 0.00002 3.13960 D30 -0.92979 -0.00000 -0.00009 0.00007 -0.00001 -0.92981 D31 1.22374 0.00000 -0.00009 0.00006 -0.00003 1.22371 D32 -3.00996 -0.00000 -0.00008 0.00006 -0.00003 -3.00999 D33 -2.99588 0.00000 -0.00007 0.00011 0.00003 -2.99585 D34 -0.84234 0.00000 -0.00008 0.00009 0.00001 -0.84233 D35 1.20713 0.00000 -0.00007 0.00010 0.00002 1.20716 D36 1.16414 -0.00000 -0.00009 0.00006 -0.00003 1.16411 D37 -2.96550 0.00000 -0.00009 0.00004 -0.00005 -2.96555 D38 -0.91603 -0.00000 -0.00009 0.00004 -0.00004 -0.91607 D39 1.29044 0.00000 0.00007 -0.00003 0.00004 1.29048 D40 -0.78996 0.00000 0.00008 -0.00001 0.00007 -0.78990 D41 -2.90131 0.00000 0.00008 -0.00001 0.00007 -2.90123 D42 -2.94495 -0.00000 0.00006 -0.00005 0.00000 -2.94494 D43 1.25783 -0.00000 0.00007 -0.00004 0.00003 1.25786 D44 -0.85351 -0.00000 0.00007 -0.00004 0.00004 -0.85347 D45 -0.83209 -0.00000 0.00005 0.00000 0.00005 -0.83204 D46 -2.91249 -0.00000 0.00006 0.00002 0.00008 -2.91241 D47 1.25935 0.00000 0.00006 0.00002 0.00008 1.25944 D48 -3.04294 -0.00000 0.00003 0.00006 0.00010 -3.04284 D49 0.09983 -0.00000 0.00009 0.00003 0.00012 0.09995 D50 1.18187 0.00000 0.00004 0.00007 0.00012 1.18198 D51 -1.95856 -0.00000 0.00010 0.00004 0.00015 -1.95841 D52 -0.93697 0.00000 0.00004 0.00003 0.00007 -0.93690 D53 2.20579 0.00000 0.00010 -0.00000 0.00010 2.20588 D54 1.10593 -0.00000 -0.00008 -0.00002 -0.00009 1.10584 D55 -0.99526 -0.00000 -0.00009 -0.00001 -0.00010 -0.99537 D56 -3.08748 -0.00000 -0.00008 -0.00002 -0.00010 -3.08758 D57 -1.06341 0.00000 -0.00008 0.00001 -0.00007 -1.06348 D58 3.11858 0.00000 -0.00009 0.00001 -0.00008 3.11851 D59 1.02637 0.00000 -0.00008 0.00000 -0.00008 1.02629 D60 -3.12912 0.00000 -0.00010 0.00001 -0.00009 -3.12920 D61 1.05287 0.00000 -0.00011 0.00001 -0.00009 1.05278 D62 -1.03934 0.00000 -0.00010 0.00001 -0.00009 -1.03944 D63 1.86188 -0.00000 -0.00010 0.00002 -0.00009 1.86180 D64 -1.28329 0.00000 -0.00013 0.00010 -0.00003 -1.28332 D65 -2.25645 -0.00000 -0.00010 -0.00000 -0.00010 -2.25654 D66 0.88157 0.00000 -0.00012 0.00008 -0.00005 0.88153 D67 -0.17299 -0.00000 -0.00008 -0.00000 -0.00009 -0.17308 D68 2.96503 0.00000 -0.00011 0.00008 -0.00003 2.96499 D69 0.00756 0.00000 0.00001 0.00001 0.00002 0.00758 D70 3.14039 -0.00000 0.00004 -0.00003 0.00001 3.14040 D71 -3.13515 0.00000 -0.00005 0.00004 -0.00000 -3.13516 D72 -0.00232 -0.00000 -0.00001 0.00000 -0.00001 -0.00233 D73 3.14054 0.00000 -0.00003 0.00001 -0.00002 3.14052 D74 0.00770 0.00000 -0.00004 0.00003 -0.00001 0.00769 D75 0.00005 -0.00000 0.00002 -0.00002 0.00001 0.00006 D76 -3.13279 0.00000 0.00002 -0.00000 0.00002 -3.13277 D77 3.13594 -0.00000 0.00003 -0.00003 0.00000 3.13594 D78 -0.00405 -0.00000 0.00003 -0.00002 0.00001 -0.00405 D79 0.00299 0.00000 -0.00000 0.00001 0.00001 0.00300 D80 -3.13700 0.00000 -0.00001 0.00002 0.00001 -3.13699 D81 0.00137 0.00000 -0.00002 0.00002 -0.00000 0.00137 D82 -3.13965 -0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 0.00000 -0.00002 0.00001 -0.00001 3.13405 D84 -0.00696 -0.00000 0.00001 -0.00002 -0.00001 -0.00697 D85 0.00513 0.00000 -0.00001 0.00002 0.00001 0.00514 D86 -3.12647 -0.00000 -0.00002 -0.00002 -0.00004 -3.12651 D87 3.13879 0.00000 -0.00001 0.00002 0.00001 3.13880 D88 0.00718 -0.00000 -0.00002 -0.00002 -0.00004 0.00714 D89 -2.95518 -0.00000 -0.00021 -0.00027 -0.00049 -2.95567 D90 0.18645 -0.00000 -0.00023 -0.00024 -0.00048 0.18597 D91 0.19465 -0.00000 -0.00021 -0.00028 -0.00049 0.19416 D92 -2.94690 -0.00000 -0.00024 -0.00024 -0.00048 -2.94738 D93 3.14104 0.00000 -0.00002 0.00003 0.00002 3.14106 D94 -0.00142 -0.00000 0.00001 -0.00001 -0.00000 -0.00142 D95 -0.00216 0.00000 -0.00001 0.00002 0.00001 -0.00215 D96 3.13856 -0.00000 0.00001 -0.00002 -0.00001 3.13855 D97 3.14006 -0.00000 0.00003 -0.00005 -0.00002 3.14003 D98 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D99 -0.00210 -0.00000 0.00000 -0.00003 -0.00002 -0.00212 D100 3.14037 0.00000 -0.00002 0.00002 -0.00000 3.14037 D101 -3.13344 0.00000 -0.00002 0.00001 -0.00001 -3.13346 D102 0.02118 -0.00000 -0.00004 -0.00001 -0.00005 0.02113 D103 0.00811 -0.00000 -0.00000 -0.00002 -0.00002 0.00808 D104 -3.12045 -0.00000 -0.00002 -0.00004 -0.00006 -3.12051 D105 3.13518 -0.00000 0.00002 -0.00001 0.00001 3.13519 D106 -0.00351 -0.00000 0.00002 -0.00001 0.00001 -0.00349 D107 -0.00637 0.00000 -0.00000 0.00002 0.00002 -0.00635 D108 3.13813 0.00000 0.00000 0.00002 0.00002 3.13815 D109 -0.00448 0.00000 0.00000 0.00002 0.00002 -0.00447 D110 -3.13946 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12425 0.00000 0.00002 0.00003 0.00005 3.12430 D112 -0.01073 0.00000 0.00002 0.00001 0.00003 -0.01071 D113 0.00106 -0.00000 0.00000 -0.00001 -0.00000 0.00105 D114 -3.13880 -0.00000 -0.00000 -0.00000 -0.00001 -3.13880 D115 3.13970 -0.00000 -0.00000 -0.00001 -0.00001 3.13970 D116 -0.00015 -0.00000 -0.00001 -0.00000 -0.00001 -0.00016 D117 -0.00094 -0.00000 0.00000 -0.00001 -0.00000 -0.00095 D118 -3.13936 -0.00000 0.00000 -0.00003 -0.00003 -3.13939 D119 3.13407 0.00000 0.00000 0.00001 0.00002 3.13408 D120 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14107 0.00000 -0.00000 0.00003 0.00002 3.14109 D123 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D124 -0.00225 0.00000 0.00000 0.00002 0.00002 -0.00223 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002010 0.000006 NO RMS Displacement 0.000339 0.000004 NO Predicted change in Energy=-9.930275D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758582 -1.549216 2.613500 2 9 0 -3.556012 -0.925157 1.740004 3 9 0 -6.938133 -0.987359 -1.492856 4 8 0 -0.783225 0.307615 -1.220807 5 7 0 -2.204975 2.004853 0.784873 6 7 0 1.569485 -1.036559 0.238711 7 7 0 -1.995780 2.742698 -0.325000 8 7 0 -3.831366 3.465947 0.764410 9 7 0 8.697532 0.778594 -1.732081 10 6 0 -1.506764 -0.179073 -0.115952 11 6 0 -0.867415 -1.537254 0.291912 12 6 0 -1.388672 0.834489 1.047764 13 6 0 -2.976132 -0.397412 -0.489778 14 6 0 -0.783743 -2.491075 -0.902424 15 6 0 0.499063 -1.348697 0.900132 16 6 0 -3.934743 -0.764867 0.452744 17 6 0 -3.419729 -0.237120 -1.803144 18 6 0 2.669575 -0.932200 1.066459 19 6 0 -5.270005 -0.969237 0.151942 20 6 0 -4.751325 -0.433133 -2.158757 21 6 0 -3.308063 2.438483 1.412957 22 6 0 2.416934 -1.172741 2.389632 23 6 0 -5.651304 -0.795933 -1.169974 24 6 0 3.974386 -0.574121 0.479088 25 6 0 -2.994894 3.607793 -0.292807 26 6 0 5.158761 -0.668026 1.222295 27 6 0 4.034684 -0.130703 -0.848396 28 6 0 6.376105 -0.318877 0.659688 29 6 0 5.247541 0.219454 -1.422435 30 6 0 6.421589 0.127014 -0.666890 31 6 0 7.682282 0.488059 -1.256712 32 1 0 -1.519062 -1.968632 1.058885 33 1 0 -0.344513 1.145087 1.133164 34 1 0 -1.720056 0.407755 1.994280 35 1 0 -0.126002 -2.073538 -1.665456 36 1 0 -1.774005 -2.651475 -1.334694 37 1 0 -0.383386 -3.455042 -0.581524 38 1 0 -1.027360 1.242121 -1.341258 39 1 0 -2.694433 0.040233 -2.558980 40 1 0 -5.980436 -1.250220 0.919107 41 1 0 -5.092511 -0.309722 -3.179392 42 1 0 -3.676113 1.985551 2.323096 43 1 0 3.096360 -1.142151 3.228498 44 1 0 -3.116460 4.364361 -1.054606 45 1 0 5.136112 -1.027604 2.245188 46 1 0 3.117751 -0.062172 -1.421620 47 1 0 7.290403 -0.394762 1.237238 48 1 0 5.291069 0.564788 -2.449247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446141 0.000000 3 F 8.741696 4.679102 0.000000 4 O 4.530662 4.239633 6.295543 0.000000 5 N 4.975736 3.364897 6.045177 2.987431 0.000000 6 N 2.561250 5.342005 8.682184 3.077701 4.878015 7 N 5.885730 4.489068 6.301117 2.863981 1.349073 8 N 7.045467 4.506595 5.880408 4.817397 2.186404 9 N 9.345036 12.849416 15.736894 9.506207 11.256261 10 C 3.802498 2.863676 5.661180 1.407508 2.463436 11 C 2.834392 3.114513 6.351488 2.387248 3.818193 12 C 3.569912 2.876268 6.369490 2.406362 1.450935 13 C 4.990498 2.363622 4.129365 2.416673 2.826711 14 C 3.953174 4.137633 6.362884 2.816742 5.008017 15 C 1.744473 4.162741 7.821051 2.980943 4.309455 16 C 5.226027 1.351358 3.585417 3.725997 3.282340 17 C 6.219857 3.611906 3.610859 2.754452 3.633167 18 C 2.534944 6.261921 9.942897 4.323258 5.697965 19 C 6.537545 2.337018 2.342721 4.862714 4.317432 20 C 7.374221 4.107456 2.352174 4.144185 4.592671 21 C 5.820707 3.388585 5.775600 4.225177 1.341390 22 C 1.715221 6.013269 10.130418 5.046558 5.833901 23 C 7.481226 3.588164 1.340457 4.991853 4.852114 24 C 3.980944 7.643300 11.096954 5.128544 6.702918 25 C 7.009275 4.999481 6.172898 4.079686 2.086812 26 C 4.698247 8.733923 12.401969 6.498293 7.846032 27 C 4.972901 8.059134 11.025057 4.852119 6.794226 28 C 6.073523 10.009076 13.503675 7.428644 8.891025 29 C 6.290288 9.424103 12.245490 6.034780 7.974952 30 C 6.755764 10.317593 13.431538 7.228332 8.947150 31 C 8.189423 11.716516 14.696569 8.467506 10.209142 32 H 2.789336 2.387872 6.069646 3.304505 4.041552 33 H 3.266111 3.868837 7.410745 2.536732 2.078899 34 H 3.218200 2.282991 6.429214 3.350294 2.061197 35 H 4.400780 4.967989 6.900340 2.509889 5.192255 36 H 4.818424 3.950886 5.427938 3.122632 5.134169 37 H 3.891585 4.674973 7.062909 3.837466 5.915714 38 H 5.159579 4.537109 6.319083 0.973350 2.547346 39 H 6.419050 4.489495 4.494614 2.348386 3.909048 40 H 6.955195 2.580188 2.608417 5.832417 4.986745 41 H 8.326418 5.190381 2.590350 4.773585 5.423147 42 H 5.678505 2.970966 5.834421 4.872733 2.128556 43 H 2.451353 6.820320 11.090816 6.078595 6.631673 44 H 7.965007 5.998505 6.590763 4.682819 3.127582 45 H 4.423856 8.707395 12.639698 6.988167 8.075882 46 H 4.905015 7.435034 10.098606 3.923605 6.121488 47 H 6.774330 10.871008 14.500200 8.468694 9.804335 48 H 7.116450 9.901546 12.364353 6.202600 8.289993 6 7 8 9 10 6 N 0.000000 7 N 5.226057 0.000000 8 N 7.051107 2.253726 0.000000 9 N 7.614975 10.962869 13.054793 0.000000 10 C 3.213157 2.969778 4.411914 10.375772 0.000000 11 C 2.488375 4.468980 5.834405 10.047284 1.555563 12 C 3.592503 2.427823 3.601613 10.462417 1.547737 13 C 4.647778 3.293712 4.150899 11.798336 1.531816 14 C 2.992572 5.403225 6.895829 10.063480 2.546891 15 C 1.296423 4.946181 6.477024 8.869544 2.534520 16 C 5.515084 4.082583 4.243538 12.912401 2.561572 17 C 5.449820 3.618268 4.524874 12.159965 2.551357 18 C 1.380672 6.099719 7.854755 6.862572 4.405350 19 C 6.840372 4.972574 4.702729 14.201991 3.854622 20 C 6.787092 4.587112 4.959240 13.510073 3.842495 21 C 6.102888 2.198893 1.322930 12.521214 3.526165 22 C 2.315853 6.493992 7.949845 7.761580 4.760330 23 C 7.360849 5.157398 5.021717 14.445906 4.320728 24 C 2.460727 6.876825 8.793937 5.387691 5.527489 25 C 6.533458 1.321988 1.355550 12.115638 4.072611 26 C 3.739806 8.075556 9.905643 4.831557 6.816098 27 C 2.842460 6.700512 8.798396 4.832171 5.589853 28 C 4.878102 8.968350 10.887071 3.509135 7.922170 29 C 4.226709 7.748343 9.886788 3.508697 6.891035 30 C 5.071185 8.821042 10.877508 2.595979 7.953364 31 C 6.475108 9.980799 12.063036 1.158067 9.283585 32 H 3.328749 4.933461 5.913385 10.941459 2.140775 33 H 3.036941 2.721266 4.204821 9.492234 2.159750 34 H 3.998643 3.302582 3.914428 11.070204 2.200669 35 H 2.752428 5.337511 7.093650 9.273287 2.810065 36 H 4.032678 5.492338 6.786887 11.026168 2.769391 37 H 3.214895 6.409181 7.848579 10.085163 3.494382 38 H 3.798985 2.054836 4.152312 9.743773 1.936748 39 H 5.212251 3.575207 4.906431 11.445776 2.725259 40 H 7.583529 5.776564 5.185043 15.052828 4.715130 41 H 7.522893 5.201401 5.603548 13.908430 4.717978 42 H 6.402664 3.226330 2.155268 13.077014 3.916711 43 H 3.358767 7.324568 8.677539 7.724618 5.770755 44 H 7.266408 2.101913 2.151060 12.364752 4.910701 45 H 4.092292 8.466695 10.139051 5.636021 7.100900 46 H 2.470477 5.934481 8.094231 5.651304 4.806721 47 H 5.842761 9.925594 11.782291 3.489073 8.903246 48 H 4.862059 7.896447 10.097680 3.487697 7.225519 11 12 13 14 15 11 C 0.000000 12 C 2.543263 0.000000 13 C 2.521303 2.530148 0.000000 14 C 1.530756 3.902378 3.059456 0.000000 15 C 1.507563 2.889921 3.861836 2.489945 0.000000 16 C 3.167167 3.065040 1.393667 3.839931 4.494402 17 C 3.548791 3.660768 1.395493 3.583299 4.888787 18 C 3.671010 4.426162 5.880636 4.269894 2.216362 19 C 4.441287 4.372719 2.449621 4.853270 5.829745 20 C 4.723306 4.816231 2.436816 4.642758 6.145049 21 C 4.797915 2.527889 3.431163 6.002809 5.394435 22 C 3.914109 4.506908 6.162573 4.777025 2.434707 23 C 5.056903 5.074118 2.788912 5.161225 6.512903 24 C 4.940212 5.574044 7.019945 5.312540 3.585403 25 C 5.598176 3.473945 4.010089 6.515904 6.180423 26 C 6.159217 6.719887 8.317506 6.568964 4.720157 27 C 5.225826 5.825788 7.025046 5.365772 4.128132 28 C 7.354473 7.859555 9.422938 7.643432 5.971429 29 C 6.589211 7.107706 8.299348 6.632780 5.513752 30 C 7.537815 8.027498 9.414008 7.669854 6.301555 31 C 8.921740 9.365512 10.722594 8.981889 7.721676 32 H 1.094979 2.806175 2.643888 2.158790 2.117156 33 H 2.859386 1.092718 3.455238 4.190253 2.642894 34 H 2.721785 1.089867 2.897683 4.203664 3.034267 35 H 2.160691 4.172831 3.509253 1.090495 2.738310 36 H 2.170079 4.239875 2.690687 1.092339 3.443620 37 H 2.162194 4.697367 4.009969 1.092014 2.722261 38 H 3.227654 2.450334 2.685293 3.766786 3.750485 39 H 3.735511 3.917201 2.133655 3.578049 4.908462 40 H 5.159336 5.044489 3.426089 5.644760 6.480276 41 H 5.604305 5.735547 3.423562 5.339323 6.999121 42 H 4.942130 2.860734 3.752433 6.229764 5.529388 43 H 4.948854 5.364533 7.159286 5.825745 3.494267 44 H 6.457583 4.457040 4.797208 7.243047 7.037901 45 H 6.333827 6.890139 8.584036 6.862498 4.838853 46 H 4.581878 5.216292 6.173825 4.625017 3.728700 47 H 8.291497 8.767741 10.410779 8.611882 6.866289 48 H 7.061123 7.544585 8.550553 6.973829 6.151674 16 17 18 19 20 16 C 0.000000 17 C 2.373349 0.000000 18 C 6.634882 6.767377 0.000000 19 C 1.383898 2.789601 7.992162 0.000000 20 C 2.756228 1.392131 8.106839 2.428120 0.000000 21 C 3.402380 4.185048 6.871224 4.129398 4.804823 22 C 6.652946 7.247165 1.368384 8.008602 8.521666 23 C 2.362363 2.386022 8.617264 1.386681 1.385380 24 C 7.911472 7.745650 1.475044 9.258612 9.116805 25 C 4.534239 4.152705 7.385482 5.130608 4.784966 26 C 9.126521 9.106561 2.508010 10.487876 10.473608 27 C 8.099808 7.516059 2.484469 9.395799 8.888332 28 C 10.322563 10.101019 3.778887 11.675300 11.479389 29 C 9.423350 8.687634 3.763882 10.700955 10.047157 30 C 10.454790 9.913385 4.266618 11.771390 11.285984 31 C 11.808781 11.139081 5.704514 13.109910 12.500274 32 H 2.766219 3.847321 4.314966 3.986340 4.812328 33 H 4.123184 4.470946 3.661188 5.449187 5.722544 34 H 2.942145 4.210129 4.682435 4.229948 5.209933 35 H 4.550373 3.773596 4.072010 5.566254 4.932330 36 H 3.379795 2.959217 5.335433 4.154760 3.803230 37 H 4.573716 4.589854 4.289656 5.531387 5.540622 38 H 3.962237 2.850426 4.918546 5.011965 4.164456 39 H 3.355151 1.083637 6.546909 3.873203 2.148268 40 H 2.153584 3.872240 8.657110 1.082685 3.413443 41 H 3.839271 2.167379 8.869313 3.400625 1.083206 42 H 3.336152 4.693810 7.096490 3.998147 5.205105 43 H 7.568590 8.282265 2.213738 8.915781 9.545228 44 H 5.408390 4.671821 8.125927 5.877141 5.187281 45 H 9.249988 9.498225 2.735380 10.614723 10.840181 46 H 7.331077 6.550940 2.673639 8.582151 7.912226 47 H 11.258610 11.134438 4.655110 12.620290 12.511493 48 H 9.762435 8.771460 4.633939 10.984339 10.096034 21 22 23 24 25 21 C 0.000000 22 C 6.838890 0.000000 23 C 4.756444 8.826621 0.000000 24 C 7.936117 2.536568 9.768445 0.000000 25 C 2.091649 7.703043 5.217158 8.164256 0.000000 26 C 9.020745 3.022420 11.072344 1.401398 9.330607 27 C 8.101257 3.766667 9.714129 1.400882 7.981227 28 C 10.097205 4.404182 12.175131 2.421986 10.204979 29 C 9.282343 4.947969 10.948953 2.422081 8.983019 30 C 10.214439 5.202782 12.118567 2.791712 10.046188 31 C 11.476888 6.616491 13.395547 4.229624 11.165300 32 H 4.769544 4.230413 4.839262 5.697262 5.924666 33 H 3.245579 3.817935 6.101970 4.694292 3.888808 34 H 2.642642 4.446230 5.188071 5.973822 4.134758 35 H 6.321429 4.870493 5.692692 4.864206 6.510931 36 H 5.984196 5.798382 4.301583 6.375673 6.461775 37 H 6.874978 4.677441 5.930269 5.330551 7.535712 38 H 3.770754 5.622656 5.056072 5.624042 3.250668 39 H 4.680217 7.217073 3.372180 7.353940 4.237133 40 H 4.581703 8.525508 2.163091 9.987453 5.829450 41 H 5.641504 9.388855 2.141591 9.780747 5.298990 42 H 1.081185 6.863269 4.882578 8.275410 3.152567 43 H 7.558687 1.079931 9.797349 2.941571 8.489107 44 H 3.136015 8.552235 5.750424 8.776156 1.080515 45 H 9.165721 2.726876 11.317479 2.162027 9.697503 46 H 7.455144 4.031147 8.803298 2.146767 7.218537 47 H 10.972038 5.067934 13.169790 3.406307 11.142208 48 H 9.611057 5.890196 11.100614 3.406746 9.086654 26 27 28 29 30 26 C 0.000000 27 C 2.416615 0.000000 28 C 1.385770 2.791412 0.000000 29 C 2.791075 1.386778 2.428722 0.000000 30 C 2.407455 2.407629 1.400248 1.399207 0.000000 31 C 3.721581 3.722171 2.455572 2.455112 1.437912 32 H 6.805262 6.153031 8.075562 7.532038 8.391899 33 H 5.794941 4.973086 6.894495 6.217632 7.075082 34 H 7.005097 6.441100 8.237533 7.762526 8.570123 35 H 6.184116 4.664065 7.124782 5.847379 6.979291 36 H 7.650850 6.350720 8.708781 7.586306 8.679500 37 H 6.460388 5.535503 7.554260 6.776164 7.690650 38 H 6.963372 5.268002 7.826352 6.358209 7.562081 39 H 8.744845 6.945238 9.631378 8.024887 9.310713 40 H 11.158521 10.231325 12.394305 11.563315 12.578648 41 H 11.162070 9.421851 12.094121 10.501601 11.793130 42 H 9.290222 8.601935 10.446262 9.837668 10.693818 43 H 2.916014 4.304015 4.246562 5.302143 5.276549 44 H 9.949295 8.449082 10.722887 9.341952 10.444128 45 H 1.084491 3.404092 2.133937 3.875439 3.386117 46 H 3.394565 1.083535 3.874869 2.148330 3.394224 47 H 2.149138 3.875475 1.084096 3.409458 2.157033 48 H 3.875249 2.150566 3.409347 1.084202 2.155579 31 32 33 34 35 31 C 0.000000 32 H 9.801125 0.000000 33 H 8.400751 3.328713 0.000000 34 H 9.948837 2.561753 1.782498 0.000000 35 H 8.227888 3.061643 4.270781 4.700159 0.000000 36 H 9.964141 2.502098 4.748438 4.521490 1.777450 37 H 9.003273 2.487994 4.909466 4.831423 1.774742 38 H 8.742632 4.038736 2.568746 3.507393 3.451252 39 H 10.467696 4.301858 4.513841 4.670831 3.444306 40 H 13.943661 4.521008 6.127557 4.696352 6.452303 41 H 12.943280 5.786581 6.577089 6.217324 5.483545 42 H 12.002943 4.678318 3.636190 2.534506 6.707312 43 H 6.618562 5.166470 4.632655 5.208010 5.933118 44 H 11.475164 6.864789 4.778468 5.186558 7.124782 45 H 4.587322 6.825261 5.999536 7.009297 6.639048 46 H 4.600532 5.593526 4.468967 5.940840 3.824524 47 H 2.674458 8.950729 7.789345 9.077748 8.139225 48 H 2.673187 8.068649 6.702999 8.302136 6.076162 36 37 38 39 40 36 H 0.000000 37 H 1.773924 0.000000 38 H 3.964545 4.801587 0.000000 39 H 3.096991 4.633381 2.388832 0.000000 40 H 4.973651 6.200009 5.987819 4.955822 0.000000 41 H 4.460852 6.230395 4.723602 2.501632 4.297748 42 H 6.204793 6.991346 4.582147 5.346272 4.213230 43 H 6.842605 5.654587 6.600946 8.272014 9.366600 44 H 7.148608 8.296780 3.767611 4.597753 6.604652 45 H 7.949983 6.659400 7.483490 9.248661 11.197575 46 H 5.535460 4.947250 4.346214 5.923306 9.469291 47 H 9.688709 8.459328 8.860767 10.690998 13.302187 48 H 7.842311 7.200476 6.450501 8.003464 11.903230 41 42 43 44 45 41 H 0.000000 42 H 6.127956 0.000000 43 H 10.431280 7.514563 0.000000 44 H 5.501505 4.169032 9.341616 0.000000 45 H 11.600265 9.313457 2.267290 10.395522 0.000000 46 H 8.399967 8.023257 4.773930 7.654690 4.295501 47 H 13.147259 11.274282 4.702520 11.670672 2.461183 48 H 10.445890 10.256909 6.321960 9.331041 4.959581 46 47 48 46 H 0.000000 47 H 4.958948 0.000000 48 H 2.484433 4.302121 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894138 0.0617297 0.0598151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6039011960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000018 -0.000007 -0.000005 Rot= 1.000000 -0.000011 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2042 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2354 2247. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275042 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000306 -0.000005110 -0.000004102 2 9 0.000002865 -0.000001683 -0.000001085 3 9 -0.000004998 0.000000650 -0.000001071 4 8 -0.000000547 -0.000002562 -0.000004553 5 7 -0.000010175 0.000002222 0.000004817 6 7 -0.000004873 -0.000001792 0.000005869 7 7 0.000000362 0.000001318 0.000002253 8 7 -0.000000641 -0.000002565 0.000006130 9 7 -0.000007215 0.000011463 0.000006860 10 6 0.000005168 -0.000001087 -0.000000671 11 6 0.000001481 0.000008240 0.000000982 12 6 0.000004861 -0.000004377 -0.000003066 13 6 -0.000005590 -0.000003320 0.000004842 14 6 0.000000263 0.000000758 -0.000001915 15 6 0.000002734 0.000004907 -0.000008182 16 6 0.000008871 -0.000000166 0.000000859 17 6 -0.000000848 0.000002520 0.000000377 18 6 0.000004471 0.000001649 0.000000555 19 6 -0.000009003 -0.000000243 -0.000008366 20 6 -0.000001393 0.000001288 -0.000001315 21 6 0.000005673 0.000002653 0.000000241 22 6 -0.000000666 -0.000003267 -0.000003072 23 6 0.000006184 0.000001562 0.000008618 24 6 0.000000103 -0.000003106 -0.000002278 25 6 0.000002929 -0.000004439 0.000010389 26 6 -0.000000328 0.000001477 -0.000006640 27 6 0.000001106 -0.000001257 0.000000152 28 6 -0.000004872 0.000000073 -0.000004062 29 6 0.000001210 0.000002522 0.000001113 30 6 -0.000002746 0.000009631 0.000005234 31 6 0.000010346 -0.000015126 -0.000016732 32 1 -0.000001546 -0.000003534 0.000001029 33 1 0.000001009 -0.000001188 0.000003925 34 1 -0.000002828 -0.000004113 0.000001608 35 1 -0.000000804 0.000001732 -0.000002313 36 1 -0.000001296 0.000000874 -0.000003937 37 1 0.000000108 -0.000000302 -0.000004976 38 1 0.000002868 0.000003431 0.000003118 39 1 -0.000001403 0.000002793 0.000001394 40 1 0.000002259 -0.000001587 0.000001131 41 1 -0.000000506 0.000003717 0.000001609 42 1 -0.000001727 -0.000003712 0.000003061 43 1 0.000001088 -0.000004506 -0.000001811 44 1 -0.000001906 0.000001023 0.000007224 45 1 0.000001141 -0.000002559 0.000000322 46 1 -0.000000565 0.000002104 -0.000001620 47 1 0.000000343 -0.000000818 -0.000001266 48 1 -0.000000659 0.000003811 -0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016732 RMS 0.000004298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020326 RMS 0.000002472 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.95D-09 DEPred=-9.93D-09 R= 4.99D-01 Trust test= 4.99D-01 RLast= 1.32D-03 DXMaxT set to 1.65D-01 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00165 0.00375 0.00475 0.00649 0.00740 Eigenvalues --- 0.00947 0.01018 0.01333 0.01417 0.01523 Eigenvalues --- 0.01696 0.01730 0.01794 0.02033 0.02086 Eigenvalues --- 0.02097 0.02148 0.02152 0.02172 0.02181 Eigenvalues --- 0.02184 0.02193 0.02201 0.02208 0.02213 Eigenvalues --- 0.02236 0.02244 0.02273 0.02279 0.02289 Eigenvalues --- 0.02401 0.02434 0.02497 0.02572 0.02785 Eigenvalues --- 0.02812 0.03951 0.04845 0.04894 0.05296 Eigenvalues --- 0.05530 0.05645 0.05716 0.05851 0.07141 Eigenvalues --- 0.07224 0.07801 0.08513 0.09243 0.12558 Eigenvalues --- 0.14847 0.15727 0.15932 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16020 0.16054 0.16086 0.16163 0.16954 Eigenvalues --- 0.17476 0.19187 0.20325 0.21991 0.22047 Eigenvalues --- 0.22622 0.22745 0.23467 0.23877 0.24126 Eigenvalues --- 0.24227 0.24515 0.24644 0.24959 0.24987 Eigenvalues --- 0.25133 0.25161 0.25666 0.26044 0.27129 Eigenvalues --- 0.27962 0.28872 0.29285 0.29689 0.30958 Eigenvalues --- 0.31541 0.32801 0.33605 0.33927 0.34473 Eigenvalues --- 0.34559 0.34573 0.34696 0.34875 0.35225 Eigenvalues --- 0.35458 0.35476 0.35491 0.35528 0.35616 Eigenvalues --- 0.35657 0.35714 0.35892 0.36082 0.36242 Eigenvalues --- 0.36747 0.39541 0.39994 0.41888 0.42587 Eigenvalues --- 0.43040 0.43660 0.44789 0.45834 0.46350 Eigenvalues --- 0.46678 0.46957 0.47204 0.47549 0.47618 Eigenvalues --- 0.48098 0.48631 0.49253 0.50573 0.52635 Eigenvalues --- 0.52972 0.53449 0.55016 0.56738 0.60855 Eigenvalues --- 0.62684 0.65825 1.29921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.95735208D-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: 1.78021 -0.78021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039215 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00003 0.00001 0.00004 3.29661 R2 3.24130 0.00000 -0.00001 -0.00000 -0.00001 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00001 2.55370 R4 2.53310 0.00001 -0.00001 0.00000 -0.00001 2.53309 R5 2.65980 0.00000 -0.00001 0.00000 -0.00001 2.65979 R6 1.83937 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54937 R8 2.74187 0.00000 0.00000 0.00000 0.00001 2.74188 R9 2.53486 -0.00000 0.00000 0.00000 0.00000 2.53486 R10 2.44988 -0.00001 -0.00001 -0.00001 -0.00001 2.44987 R11 2.60909 0.00000 0.00002 0.00001 0.00002 2.60911 R12 2.49820 -0.00000 -0.00001 -0.00000 -0.00001 2.49818 R13 2.49998 -0.00001 0.00000 -0.00001 -0.00000 2.49997 R14 2.56162 -0.00000 0.00001 0.00000 0.00001 2.56163 R15 2.18843 -0.00001 0.00000 -0.00000 0.00000 2.18843 R16 2.93959 -0.00001 0.00002 -0.00001 0.00001 2.93960 R17 2.92480 -0.00000 -0.00000 0.00000 -0.00000 2.92480 R18 2.89471 0.00000 -0.00001 0.00000 -0.00001 2.89470 R19 2.89271 0.00000 -0.00001 0.00000 -0.00001 2.89270 R20 2.84888 -0.00000 -0.00000 -0.00000 -0.00001 2.84887 R21 2.06921 0.00000 -0.00000 0.00000 -0.00000 2.06921 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05955 0.00000 -0.00000 0.00000 -0.00000 2.05955 R24 2.63365 -0.00001 -0.00000 -0.00001 -0.00001 2.63364 R25 2.63710 0.00000 0.00001 0.00001 0.00001 2.63711 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00001 0.00000 0.00000 0.00001 2.61520 R30 2.63075 0.00000 -0.00001 -0.00000 -0.00001 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58587 -0.00000 -0.00001 -0.00000 -0.00001 2.58586 R33 2.78743 -0.00000 -0.00000 0.00000 -0.00000 2.78742 R34 2.62045 -0.00001 -0.00001 -0.00000 -0.00001 2.62044 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00001 0.00000 0.00001 2.61800 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64728 -0.00000 -0.00001 0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61873 -0.00000 0.00001 -0.00000 0.00001 2.61873 R44 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64609 -0.00000 -0.00001 0.00000 -0.00001 2.64608 R48 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64412 -0.00000 -0.00000 -0.00000 -0.00000 2.64412 R50 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R51 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 A1 1.56121 0.00000 -0.00001 -0.00000 -0.00001 1.56120 A2 1.87568 0.00000 -0.00000 -0.00000 -0.00000 1.87568 A3 2.09785 0.00000 -0.00000 -0.00000 -0.00000 2.09785 A4 1.91338 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26344 -0.00000 0.00001 0.00000 0.00002 2.26346 A6 1.95003 0.00000 0.00001 0.00001 0.00001 1.95004 A7 1.79330 -0.00000 0.00002 -0.00001 0.00001 1.79331 A8 1.79212 -0.00000 0.00002 -0.00001 0.00001 1.79213 A9 1.87176 -0.00000 -0.00001 0.00000 -0.00001 1.87175 A10 1.90133 0.00000 -0.00003 0.00002 -0.00001 1.90132 A11 1.92924 0.00000 -0.00001 0.00003 0.00002 1.92926 A12 1.92119 -0.00000 0.00001 -0.00003 -0.00002 1.92118 A13 1.91112 0.00000 0.00001 -0.00002 -0.00001 1.91111 A14 1.92839 -0.00000 0.00003 -0.00000 0.00003 1.92842 A15 1.94114 -0.00000 0.00000 0.00000 0.00001 1.94114 A16 1.94886 -0.00000 -0.00001 -0.00001 -0.00002 1.94884 A17 1.85774 0.00000 0.00000 -0.00001 -0.00001 1.85774 A18 1.92108 0.00000 -0.00000 0.00001 0.00000 1.92109 A19 1.91087 -0.00000 0.00001 0.00000 0.00001 1.91088 A20 1.88190 -0.00000 0.00001 -0.00000 0.00001 1.88191 A21 1.92738 0.00001 0.00000 0.00002 0.00002 1.92740 A22 1.89915 -0.00000 -0.00001 0.00001 -0.00000 1.89915 A23 1.87772 -0.00000 0.00001 -0.00002 -0.00001 1.87771 A24 1.89422 0.00000 -0.00002 0.00001 -0.00001 1.89421 A25 1.95344 -0.00000 0.00002 -0.00001 0.00001 1.95345 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00001 1.91130 A27 2.13215 -0.00001 0.00003 -0.00001 0.00002 2.13217 A28 2.11557 0.00001 -0.00002 0.00001 -0.00001 2.11557 A29 2.03546 0.00000 -0.00001 -0.00000 -0.00001 2.03545 A30 1.91806 -0.00000 0.00000 0.00000 0.00001 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00001 1.92912 A32 1.91857 0.00000 -0.00000 0.00000 -0.00000 1.91856 A33 1.90299 -0.00000 0.00000 -0.00000 -0.00000 1.90299 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00001 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98880 -0.00000 -0.00001 -0.00000 -0.00001 1.98879 A37 2.11381 -0.00001 0.00001 -0.00000 0.00000 2.11381 A38 2.18057 0.00001 0.00000 0.00001 0.00001 2.18058 A39 2.07455 -0.00000 0.00001 -0.00001 -0.00000 2.07455 A40 2.04873 0.00000 -0.00002 0.00000 -0.00001 2.04871 A41 2.15988 0.00000 0.00001 0.00000 0.00001 2.15989 A42 2.12739 -0.00000 0.00000 -0.00000 0.00000 2.12739 A43 2.06359 0.00000 0.00001 0.00000 0.00001 2.06360 A44 2.09218 0.00000 -0.00001 -0.00000 -0.00001 2.09217 A45 2.00350 -0.00000 -0.00001 -0.00001 -0.00002 2.00348 A46 2.07652 -0.00000 -0.00001 -0.00000 -0.00001 2.07651 A47 2.20315 0.00000 0.00002 0.00001 0.00003 2.20317 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11464 -0.00000 0.00001 -0.00000 0.00000 2.11464 A50 2.12644 0.00000 -0.00001 0.00000 -0.00000 2.12643 A51 2.06682 -0.00000 0.00001 0.00000 0.00001 2.06683 A52 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 -0.00001 -0.00000 -0.00001 2.09175 A54 1.92497 0.00000 -0.00001 0.00000 -0.00001 1.92496 A55 2.13966 0.00000 -0.00001 -0.00000 -0.00001 2.13964 A56 2.21853 -0.00000 0.00002 -0.00000 0.00002 2.21855 A57 1.92122 -0.00000 0.00002 0.00000 0.00002 1.92124 A58 2.10960 0.00000 -0.00002 -0.00001 -0.00003 2.10957 A59 2.25232 0.00000 0.00001 0.00000 0.00001 2.25233 A60 2.06661 0.00000 0.00001 0.00000 0.00001 2.06662 A61 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A62 2.13470 0.00000 -0.00001 -0.00000 -0.00001 2.13469 A63 2.11783 0.00000 0.00001 -0.00000 0.00001 2.11784 A64 2.08548 0.00000 -0.00001 0.00000 -0.00000 2.08547 A65 2.07988 -0.00000 -0.00001 -0.00000 -0.00001 2.07987 A66 2.00081 0.00000 -0.00002 0.00001 -0.00001 2.00080 A67 2.12476 -0.00000 0.00001 -0.00000 0.00001 2.12476 A68 2.15761 -0.00000 0.00001 -0.00001 -0.00000 2.15761 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09992 0.00000 0.00000 0.00000 0.00001 2.09993 A71 2.07695 -0.00000 -0.00001 -0.00000 -0.00001 2.07693 A72 2.10577 0.00000 0.00001 0.00000 0.00001 2.10578 A73 2.07705 0.00000 -0.00001 0.00000 -0.00001 2.07704 A74 2.10036 -0.00000 0.00001 -0.00000 0.00000 2.10036 A75 2.08678 0.00000 0.00000 0.00000 0.00000 2.08679 A76 2.10243 -0.00000 0.00000 -0.00000 -0.00000 2.10243 A77 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A78 2.08708 0.00000 -0.00000 -0.00000 -0.00000 2.08707 A79 2.10315 -0.00000 0.00001 0.00000 0.00001 2.10316 A80 2.09296 -0.00000 -0.00001 0.00000 -0.00001 2.09295 A81 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10058 A82 2.09099 0.00000 -0.00000 0.00000 -0.00000 2.09099 A83 2.09160 -0.00000 0.00001 -0.00000 0.00001 2.09161 A84 3.14183 -0.00000 0.00001 -0.00001 -0.00000 3.14183 A85 3.14194 -0.00002 0.00039 -0.00084 -0.00045 3.14149 D1 0.00619 0.00000 -0.00001 0.00002 0.00001 0.00620 D2 -3.13856 0.00000 0.00003 -0.00001 0.00002 -3.13854 D3 -0.00610 -0.00000 0.00000 -0.00002 -0.00002 -0.00612 D4 3.12650 0.00000 0.00004 0.00002 0.00006 3.12656 D5 -2.90123 0.00000 -0.00008 0.00002 -0.00006 -2.90130 D6 -0.82236 0.00000 -0.00009 -0.00000 -0.00010 -0.82246 D7 1.29964 0.00000 -0.00008 0.00002 -0.00006 1.29958 D8 3.02886 0.00000 0.00004 0.00006 0.00010 3.02896 D9 0.01398 0.00000 -0.00007 0.00002 -0.00005 0.01392 D10 -1.01962 -0.00000 0.00008 -0.00002 0.00006 -1.01956 D11 1.05777 0.00000 0.00006 0.00000 0.00006 1.05783 D12 3.12704 -0.00000 0.00005 -0.00001 0.00005 3.12709 D13 1.96669 -0.00000 0.00021 0.00003 0.00024 1.96693 D14 -2.23911 0.00000 0.00019 0.00005 0.00024 -2.23887 D15 -0.16984 0.00000 0.00018 0.00005 0.00023 -0.16961 D16 -0.01979 0.00000 0.00008 -0.00001 0.00007 -0.01973 D17 3.12911 -0.00000 0.00002 -0.00001 0.00001 3.12913 D18 -3.01898 -0.00000 -0.00004 -0.00006 -0.00010 -3.01908 D19 0.12992 -0.00000 -0.00010 -0.00006 -0.00016 0.12977 D20 -0.00437 -0.00000 0.00002 -0.00002 -0.00000 -0.00438 D21 3.14052 0.00000 -0.00002 0.00001 -0.00001 3.14051 D22 -0.00054 0.00000 -0.00002 0.00000 -0.00001 -0.00055 D23 -3.13481 -0.00000 -0.00002 -0.00001 -0.00003 -3.13484 D24 -0.00403 -0.00000 0.00004 -0.00002 0.00002 -0.00401 D25 3.13234 0.00000 0.00002 0.00000 0.00003 3.13237 D26 0.01599 -0.00000 -0.00005 -0.00000 -0.00005 0.01594 D27 -3.13333 0.00000 0.00001 -0.00000 0.00001 -3.13332 D28 -0.00733 0.00000 0.00000 0.00001 0.00001 -0.00731 D29 3.13960 -0.00000 0.00002 -0.00001 0.00001 3.13961 D30 -0.92981 -0.00000 -0.00001 0.00001 0.00000 -0.92981 D31 1.22371 0.00000 -0.00003 0.00002 -0.00000 1.22371 D32 -3.00999 0.00000 -0.00002 0.00001 -0.00001 -3.01000 D33 -2.99585 -0.00000 0.00003 0.00000 0.00003 -2.99582 D34 -0.84233 -0.00000 0.00001 0.00001 0.00002 -0.84231 D35 1.20716 -0.00000 0.00002 0.00000 0.00002 1.20717 D36 1.16411 0.00000 -0.00002 0.00003 0.00001 1.16412 D37 -2.96555 0.00000 -0.00004 0.00005 0.00001 -2.96555 D38 -0.91607 0.00000 -0.00003 0.00004 0.00000 -0.91607 D39 1.29048 0.00000 0.00003 -0.00000 0.00003 1.29051 D40 -0.78990 0.00000 0.00005 -0.00003 0.00003 -0.78987 D41 -2.90123 0.00000 0.00006 -0.00002 0.00004 -2.90120 D42 -2.94494 0.00000 0.00000 -0.00000 0.00000 -2.94494 D43 1.25786 -0.00000 0.00002 -0.00003 -0.00000 1.25786 D44 -0.85347 0.00000 0.00003 -0.00002 0.00001 -0.85347 D45 -0.83204 -0.00000 0.00004 -0.00004 -0.00000 -0.83204 D46 -2.91241 -0.00000 0.00006 -0.00007 -0.00001 -2.91242 D47 1.25944 -0.00000 0.00006 -0.00006 0.00000 1.25944 D48 -3.04284 -0.00000 0.00007 -0.00006 0.00001 -3.04283 D49 0.09995 -0.00000 0.00010 -0.00005 0.00004 0.09999 D50 1.18198 -0.00000 0.00009 -0.00007 0.00002 1.18201 D51 -1.95841 -0.00000 0.00011 -0.00006 0.00005 -1.95836 D52 -0.93690 0.00000 0.00006 -0.00002 0.00003 -0.93687 D53 2.20588 0.00000 0.00008 -0.00001 0.00006 2.20595 D54 1.10584 -0.00000 -0.00007 -0.00001 -0.00008 1.10575 D55 -0.99537 -0.00000 -0.00008 -0.00001 -0.00009 -0.99545 D56 -3.08758 -0.00000 -0.00008 -0.00001 -0.00008 -3.08767 D57 -1.06348 0.00000 -0.00005 -0.00001 -0.00006 -1.06354 D58 3.11851 0.00000 -0.00006 -0.00001 -0.00007 3.11844 D59 1.02629 0.00000 -0.00006 -0.00001 -0.00007 1.02622 D60 -3.12920 -0.00000 -0.00007 -0.00001 -0.00008 -3.12928 D61 1.05278 0.00000 -0.00007 -0.00001 -0.00009 1.05269 D62 -1.03944 0.00000 -0.00007 -0.00001 -0.00008 -1.03952 D63 1.86180 0.00000 -0.00007 -0.00001 -0.00008 1.86172 D64 -1.28332 -0.00000 -0.00002 -0.00004 -0.00007 -1.28338 D65 -2.25654 0.00000 -0.00008 -0.00000 -0.00008 -2.25662 D66 0.88153 -0.00000 -0.00004 -0.00003 -0.00007 0.88146 D67 -0.17308 0.00000 -0.00007 0.00000 -0.00006 -0.17314 D68 2.96499 -0.00000 -0.00003 -0.00003 -0.00005 2.96494 D69 0.00758 -0.00000 0.00002 -0.00000 0.00001 0.00759 D70 3.14040 -0.00000 0.00001 -0.00000 0.00001 3.14041 D71 -3.13516 0.00000 -0.00000 -0.00001 -0.00001 -3.13517 D72 -0.00233 -0.00000 -0.00001 -0.00001 -0.00002 -0.00235 D73 3.14052 0.00000 -0.00002 -0.00000 -0.00002 3.14050 D74 0.00769 0.00000 -0.00001 -0.00001 -0.00001 0.00768 D75 0.00006 0.00000 0.00000 0.00000 0.00001 0.00006 D76 -3.13277 -0.00000 0.00001 -0.00000 0.00001 -3.13276 D77 3.13594 -0.00000 0.00000 0.00001 0.00001 3.13596 D78 -0.00405 -0.00000 0.00001 0.00000 0.00001 -0.00404 D79 0.00300 0.00000 0.00001 0.00000 0.00001 0.00302 D80 -3.13699 0.00000 0.00001 0.00000 0.00001 -3.13698 D81 0.00137 0.00000 -0.00000 0.00000 0.00000 0.00137 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13405 0.00000 -0.00001 0.00001 -0.00000 3.13405 D84 -0.00697 -0.00000 -0.00001 0.00000 -0.00000 -0.00697 D85 0.00514 0.00000 0.00001 0.00001 0.00002 0.00516 D86 -3.12651 -0.00000 -0.00003 -0.00003 -0.00006 -3.12658 D87 3.13880 0.00000 0.00001 0.00003 0.00004 3.13884 D88 0.00714 -0.00000 -0.00003 -0.00001 -0.00004 0.00710 D89 -2.95567 -0.00000 -0.00038 -0.00021 -0.00059 -2.95626 D90 0.18597 -0.00000 -0.00037 -0.00021 -0.00058 0.18539 D91 0.19416 -0.00000 -0.00038 -0.00023 -0.00062 0.19354 D92 -2.94738 -0.00000 -0.00037 -0.00023 -0.00060 -2.94799 D93 3.14106 -0.00000 0.00001 -0.00000 0.00001 3.14107 D94 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00001 -0.00000 0.00001 -0.00214 D96 3.13855 0.00000 -0.00001 0.00001 0.00000 3.13856 D97 3.14003 -0.00000 -0.00002 0.00000 -0.00002 3.14002 D98 -0.00066 -0.00000 -0.00000 -0.00001 -0.00001 -0.00067 D99 -0.00212 0.00000 -0.00002 0.00001 -0.00001 -0.00213 D100 3.14037 0.00000 -0.00000 -0.00000 -0.00000 3.14037 D101 -3.13346 0.00000 -0.00001 -0.00000 -0.00001 -3.13347 D102 0.02113 -0.00000 -0.00004 -0.00002 -0.00005 0.02108 D103 0.00808 -0.00000 -0.00002 -0.00001 -0.00003 0.00806 D104 -3.12051 -0.00000 -0.00004 -0.00002 -0.00007 -3.12058 D105 3.13519 -0.00000 0.00001 0.00000 0.00001 3.13520 D106 -0.00349 -0.00000 0.00001 0.00000 0.00001 -0.00348 D107 -0.00635 0.00000 0.00001 0.00001 0.00002 -0.00633 D108 3.13815 0.00000 0.00002 0.00001 0.00002 3.13817 D109 -0.00447 -0.00000 0.00001 -0.00000 0.00001 -0.00446 D110 -3.13947 0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12430 0.00000 0.00004 0.00001 0.00005 3.12435 D112 -0.01071 0.00000 0.00002 0.00002 0.00004 -0.01067 D113 0.00105 0.00000 -0.00000 0.00001 0.00000 0.00105 D114 -3.13880 -0.00000 -0.00000 -0.00001 -0.00001 -3.13881 D115 3.13970 0.00000 -0.00001 0.00001 -0.00000 3.13969 D116 -0.00016 -0.00000 -0.00001 -0.00001 -0.00001 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00002 0.00001 -0.00094 D118 -3.13939 0.00000 -0.00002 0.00003 0.00001 -3.13938 D119 3.13408 0.00000 0.00001 0.00001 0.00003 3.13411 D120 -0.00436 0.00000 -0.00001 0.00003 0.00002 -0.00434 D121 0.00265 -0.00000 -0.00000 -0.00002 -0.00002 0.00263 D122 3.14109 -0.00000 0.00002 -0.00003 -0.00001 3.14108 D123 -3.14067 -0.00000 -0.00000 -0.00001 -0.00001 -3.14068 D124 -0.00223 -0.00000 0.00002 -0.00002 -0.00000 -0.00223 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002561 0.000006 NO RMS Displacement 0.000392 0.000004 NO Predicted change in Energy=-7.994235D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758516 -1.549220 2.613439 2 9 0 -3.556082 -0.925235 1.739916 3 9 0 -6.938122 -0.987371 -1.493030 4 8 0 -0.783233 0.307705 -1.220781 5 7 0 -2.204982 2.004814 0.785052 6 7 0 1.569467 -1.036567 0.238662 7 7 0 -1.995845 2.742719 -0.324791 8 7 0 -3.831203 3.466091 0.764912 9 7 0 8.697507 0.778741 -1.732035 10 6 0 -1.506791 -0.179055 -0.115977 11 6 0 -0.867431 -1.537263 0.291800 12 6 0 -1.388683 0.834415 1.047818 13 6 0 -2.976148 -0.397394 -0.489826 14 6 0 -0.783725 -2.490998 -0.902597 15 6 0 0.499031 -1.348708 0.900046 16 6 0 -3.934778 -0.764901 0.452648 17 6 0 -3.419722 -0.237079 -1.803203 18 6 0 2.669550 -0.932191 1.066436 19 6 0 -5.270035 -0.969283 0.151813 20 6 0 -4.751300 -0.433108 -2.158851 21 6 0 -3.307912 2.438550 1.413343 22 6 0 2.416859 -1.172714 2.389599 23 6 0 -5.651307 -0.795949 -1.170102 24 6 0 3.974369 -0.574146 0.479071 25 6 0 -2.994858 3.607913 -0.292419 26 6 0 5.158656 -0.667360 1.222499 27 6 0 4.034769 -0.131444 -0.848647 28 6 0 6.376009 -0.318264 0.659871 29 6 0 5.247632 0.218662 -1.422709 30 6 0 6.421591 0.126890 -0.666947 31 6 0 7.682297 0.487867 -1.256788 32 1 0 -1.519085 -1.968697 1.058735 33 1 0 -0.344518 1.144998 1.133225 34 1 0 -1.720049 0.407611 1.994308 35 1 0 -0.126042 -2.073368 -1.665628 36 1 0 -1.773988 -2.651455 -1.334846 37 1 0 -0.383280 -3.454954 -0.581770 38 1 0 -1.027415 1.242201 -1.341210 39 1 0 -2.694420 0.040304 -2.559023 40 1 0 -5.980481 -1.250297 0.918951 41 1 0 -5.092466 -0.309679 -3.179491 42 1 0 -3.675871 1.985591 2.323505 43 1 0 3.096256 -1.142168 3.228490 44 1 0 -3.116455 4.364535 -1.054159 45 1 0 5.135945 -1.026319 2.245607 46 1 0 3.117900 -0.063425 -1.422034 47 1 0 7.290236 -0.393612 1.237600 48 1 0 5.291238 0.563433 -2.449704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446139 0.000000 3 F 8.741682 4.679102 0.000000 4 O 4.530607 4.239641 6.295554 0.000000 5 N 4.975588 3.364881 6.045283 2.987459 0.000000 6 N 2.561254 5.342042 8.682181 3.077701 4.878012 7 N 5.885613 4.489013 6.301147 2.864004 1.349071 8 N 7.045276 4.506670 5.880865 4.817520 2.186397 9 N 9.345059 12.849452 15.736874 9.506193 11.256253 10 C 3.802457 2.863689 5.661184 1.407503 2.463454 11 C 2.834405 3.114556 6.351480 2.387236 3.818199 12 C 3.569782 2.876280 6.369544 2.406353 1.450939 13 C 4.990458 2.363617 4.129374 2.416679 2.826767 14 C 3.953221 4.137686 6.362870 2.816732 5.008039 15 C 1.744492 4.162770 7.821038 2.980908 4.309410 16 C 5.226010 1.351361 3.585420 3.726000 3.282378 17 C 6.219816 3.611903 3.610857 2.754465 3.633282 18 C 2.534955 6.261958 9.942901 4.323241 5.697914 19 C 6.537535 2.337017 2.342722 4.862726 4.317499 20 C 7.374180 4.107447 2.352173 4.144192 4.592795 21 C 5.820513 3.388700 5.776016 4.225294 1.341392 22 C 1.715215 6.013265 10.130392 5.046491 5.833753 23 C 7.481205 3.588160 1.340454 4.991870 4.852222 24 C 3.980956 7.643343 11.096955 5.128541 6.702912 25 C 7.009126 4.999479 6.173122 4.079769 2.086810 26 C 4.698258 8.733892 12.401958 6.498186 7.845702 27 C 4.972923 8.059267 11.025071 4.852266 6.794634 28 C 6.073542 10.009063 13.503658 7.428555 8.890768 29 C 6.290314 9.424227 12.245491 6.034901 7.975336 30 C 6.755790 10.317650 13.431527 7.228341 8.947215 31 C 8.189452 11.716580 14.696557 8.467523 10.209236 32 H 2.789360 2.387923 6.069635 3.304493 4.041552 33 H 3.265964 3.868860 7.410792 2.536706 2.078902 34 H 3.218042 2.283027 6.429292 3.350284 2.061193 35 H 4.400862 4.968009 6.900262 2.509841 5.192243 36 H 4.818449 3.950931 5.427935 3.122697 5.134254 37 H 3.891642 4.675080 7.062954 3.837435 5.915730 38 H 5.159537 4.537100 6.319059 0.973350 2.547397 39 H 6.419012 4.489499 4.494604 2.348410 3.909179 40 H 6.955194 2.580186 2.608421 5.832427 4.986790 41 H 8.326373 5.190371 2.590341 4.773594 5.423287 42 H 5.678268 2.971167 5.834957 4.872845 2.128550 43 H 2.451328 6.820302 11.090783 6.078535 6.631517 44 H 7.964872 5.998483 6.590952 4.682901 3.127582 45 H 4.423869 8.707312 12.639701 6.988000 8.075283 46 H 4.905030 7.435232 10.098628 3.923911 6.122247 47 H 6.774344 10.870950 14.500175 8.468553 9.803897 48 H 7.116480 9.901723 12.364363 6.202810 8.290629 6 7 8 9 10 6 N 0.000000 7 N 5.226082 0.000000 8 N 7.051107 2.253721 0.000000 9 N 7.614981 10.962908 13.054700 0.000000 10 C 3.213170 2.969772 4.412023 10.375776 0.000000 11 C 2.488372 4.468976 5.834495 10.047280 1.555568 12 C 3.592486 2.427823 3.601619 10.462405 1.547737 13 C 4.647780 3.293713 4.151145 11.798331 1.531811 14 C 2.992550 5.403230 6.895986 10.063445 2.546895 15 C 1.296416 4.946151 6.476996 8.869549 2.534504 16 C 5.515098 4.082557 4.243764 12.912408 2.561575 17 C 5.449808 3.618331 4.525262 12.159943 2.551353 18 C 1.380683 6.099704 7.854654 6.862580 4.405353 19 C 6.840385 4.972568 4.703049 14.201997 3.854631 20 C 6.787071 4.587176 4.959710 13.510039 3.842488 21 C 6.102880 2.198896 1.322927 12.521121 3.526288 22 C 2.315845 6.493881 7.949617 7.761610 4.760283 23 C 7.360849 5.157434 5.022155 14.445896 4.320735 24 C 2.460728 6.876863 8.793872 5.387701 5.527503 25 C 6.533476 1.321981 1.355557 12.115614 4.072666 26 C 3.739856 8.075249 9.905169 4.831558 6.816021 27 C 2.842393 6.701011 8.798827 4.832178 5.589987 28 C 4.878137 8.968117 10.886669 3.509129 7.922112 29 C 4.226659 7.748823 9.887200 3.508706 6.891150 30 C 5.071179 8.821160 10.877512 2.595981 7.953390 31 C 6.475102 9.980953 12.063075 1.158068 9.283618 32 H 3.328745 4.933446 5.913471 10.941461 2.140775 33 H 3.036907 2.721288 4.204772 9.492212 2.159746 34 H 3.998607 3.302576 3.914420 11.070178 2.200672 35 H 2.752459 5.337482 7.093755 9.273293 2.810037 36 H 4.032677 5.492408 6.787156 11.026160 2.769440 37 H 3.214799 6.409178 7.848732 10.085038 3.494389 38 H 3.799023 2.054878 4.152429 9.743800 1.936741 39 H 5.212239 3.575311 4.906815 11.445751 2.725263 40 H 7.583548 5.776538 5.185310 15.052842 4.715139 41 H 7.522865 5.201491 5.604064 13.908385 4.717971 42 H 6.402623 3.226329 2.155278 13.076865 3.916845 43 H 3.358765 7.324456 8.677267 7.724682 5.770710 44 H 7.266441 2.101912 2.151067 12.364754 4.910745 45 H 4.092395 8.466111 10.138243 5.636009 7.100766 46 H 2.470336 5.935384 8.095076 5.651315 4.806966 47 H 5.842813 9.925167 11.781645 3.489062 8.903139 48 H 4.861984 7.897223 10.098421 3.487704 7.225702 11 12 13 14 15 11 C 0.000000 12 C 2.543251 0.000000 13 C 2.521295 2.530168 0.000000 14 C 1.530752 3.902366 3.059457 0.000000 15 C 1.507560 2.889866 3.861815 2.489942 0.000000 16 C 3.167180 3.065067 1.393660 3.839952 4.494403 17 C 3.548761 3.660811 1.395499 3.583256 4.888753 18 C 3.671023 4.426115 5.880635 4.269904 2.216376 19 C 4.441298 4.372762 2.449627 4.853285 5.829747 20 C 4.723271 4.816278 2.436818 4.642708 6.145010 21 C 4.798009 2.527904 3.431427 6.002961 5.394405 22 C 3.914105 4.506783 6.162527 4.777045 2.434708 23 C 5.056894 5.074172 2.788924 5.161212 6.512889 24 C 4.940212 5.574033 7.019950 5.312512 3.585406 25 C 5.598223 3.473950 4.010213 6.515992 6.180398 26 C 6.159274 6.719635 8.317451 6.569139 4.720203 27 C 5.225754 5.826087 7.025129 5.365472 4.128087 28 C 7.354513 7.859364 9.422893 7.643551 5.971463 29 C 6.589143 7.107976 8.299419 6.632498 5.513714 30 C 7.537801 8.027539 9.414019 7.669775 6.301553 31 C 8.921722 9.365574 10.722610 8.981793 7.721673 32 H 1.094978 2.806165 2.643874 2.158790 2.117159 33 H 2.859363 1.092720 3.455249 4.190220 2.642823 34 H 2.721769 1.089866 2.897713 4.203653 3.034202 35 H 2.160692 4.172799 3.509203 1.090494 2.738345 36 H 2.170080 4.239910 2.690732 1.092340 3.443619 37 H 2.162190 4.697348 4.010000 1.092015 2.722228 38 H 3.227652 2.450359 2.685273 3.766768 3.750477 39 H 3.735479 3.917252 2.133665 3.577988 4.908426 40 H 5.159356 5.044526 3.426093 5.644790 6.480287 41 H 5.604262 5.735600 3.423565 5.339256 6.999075 42 H 4.942232 2.860737 3.752740 6.229935 5.529339 43 H 4.948845 5.364410 7.159236 5.825759 3.494265 44 H 6.457627 4.457046 4.797304 7.243131 7.037884 45 H 6.333952 6.889688 8.583950 6.862869 4.838950 46 H 4.581734 5.216855 6.173975 4.624457 3.728603 47 H 8.291562 8.767423 10.410699 8.612103 6.866339 48 H 7.061017 7.545027 8.550672 6.973397 6.151614 16 17 18 19 20 16 C 0.000000 17 C 2.373340 0.000000 18 C 6.634897 6.767366 0.000000 19 C 1.383903 2.789600 7.992179 0.000000 20 C 2.756215 1.392125 8.106822 2.428114 0.000000 21 C 3.402645 4.185409 6.871120 4.129734 4.805242 22 C 6.652923 7.247115 1.368380 8.008584 8.521615 23 C 2.362362 2.386027 8.617269 1.386677 1.385385 24 C 7.911491 7.745642 1.475041 9.258631 9.116788 25 C 4.534322 4.152944 7.385428 5.130741 4.785239 26 C 9.126485 9.106514 2.508015 10.487857 10.473568 27 C 8.099896 7.516101 2.484464 9.395865 8.888343 28 C 10.322536 10.100974 3.778894 11.675286 11.479346 29 C 9.423428 8.687663 3.763882 10.701012 10.047156 30 C 10.454815 9.913374 4.266624 11.771410 11.285958 31 C 11.808811 11.139073 5.704521 13.109933 12.500249 32 H 2.766232 3.847286 4.314982 3.986348 4.812287 33 H 4.123210 4.470976 3.661117 5.449227 5.722579 34 H 2.942197 4.210178 4.682370 4.230015 5.209992 35 H 4.550345 3.773488 4.072075 5.566216 4.932213 36 H 3.379827 2.959225 5.335452 4.154781 3.803214 37 H 4.573789 4.589837 4.289602 5.531463 5.540608 38 H 3.962214 2.850410 4.918565 5.011946 4.164435 39 H 3.355146 1.083636 6.546898 3.873201 2.148257 40 H 2.153590 3.872237 8.657135 1.082684 3.413437 41 H 3.839258 2.167375 8.869291 3.400616 1.083206 42 H 3.336517 4.694208 7.096340 3.998610 5.205590 43 H 7.568558 8.282216 2.213740 8.915754 9.545174 44 H 5.408441 4.672032 8.125890 5.877235 5.187527 45 H 9.249922 9.498169 2.735400 10.614691 10.840146 46 H 7.331218 6.551026 2.673622 8.582251 7.912260 47 H 11.258549 11.134369 4.655116 12.620251 12.511435 48 H 9.762555 8.771522 4.633938 10.984425 10.096051 21 22 23 24 25 21 C 0.000000 22 C 6.838663 0.000000 23 C 4.756855 8.826592 0.000000 24 C 7.936046 2.536580 9.768450 0.000000 25 C 2.091659 7.702876 5.217380 8.164248 0.000000 26 C 9.020304 3.022409 11.072325 1.401396 9.330205 27 C 8.101631 3.766711 9.714164 1.400881 7.981719 28 C 10.096835 4.404193 12.175111 2.421991 10.204649 29 C 9.282695 4.948019 10.948978 2.422087 8.983497 30 C 10.214431 5.202819 12.118567 2.791720 10.046258 31 C 11.476909 6.616532 13.395548 4.229634 11.165408 32 H 4.769641 4.230419 4.839247 5.697264 5.924703 33 H 3.245528 3.817783 6.102017 4.694269 3.888794 34 H 2.642639 4.446087 5.188144 5.973792 4.134754 35 H 6.321532 4.870564 5.692618 4.864234 6.510973 36 H 5.984447 5.798393 4.301587 6.375666 6.461956 37 H 6.875125 4.677438 5.930309 5.330436 7.535792 38 H 3.770873 5.622613 5.056057 5.624089 3.250752 39 H 4.680560 7.217025 3.372181 7.353932 4.237404 40 H 4.581990 8.525500 2.163084 9.987478 5.829543 41 H 5.641942 9.388800 2.141589 9.780722 5.299309 42 H 1.081185 6.862989 4.883094 8.275287 3.152581 43 H 7.558418 1.079931 9.797313 2.941604 8.488919 44 H 3.136023 8.552086 5.750610 8.776170 1.080514 45 H 9.164972 2.726829 11.317463 2.162030 9.696786 46 H 7.455890 4.031194 8.803355 2.146759 7.219457 47 H 10.971453 5.067929 13.169755 3.406308 11.141648 48 H 9.611690 5.890256 11.100657 3.406751 9.087471 26 27 28 29 30 26 C 0.000000 27 C 2.416604 0.000000 28 C 1.385773 2.791403 0.000000 29 C 2.791071 1.386779 2.428716 0.000000 30 C 2.407456 2.407627 1.400244 1.399206 0.000000 31 C 3.721582 3.722174 2.455568 2.455116 1.437914 32 H 6.805330 6.152958 8.075613 7.531969 8.391889 33 H 5.794613 4.973457 6.894250 6.217960 7.075125 34 H 7.004844 6.441343 8.237340 7.762749 8.570145 35 H 6.184349 4.663784 7.124957 5.847117 6.979255 36 H 7.651026 6.350472 8.708911 7.586068 8.679447 37 H 6.460582 5.534989 7.554369 6.775677 7.690457 38 H 6.963225 5.268322 7.826241 6.358497 7.562158 39 H 8.744799 6.945277 9.631331 8.024912 9.310699 40 H 11.158509 10.231396 12.394299 11.563379 12.578677 41 H 11.162032 9.421838 12.094077 10.501574 11.793091 42 H 9.289738 8.602230 10.445847 9.837940 10.693751 43 H 2.915979 4.304116 4.246575 5.302256 5.276626 44 H 9.948900 8.449620 10.722564 9.342486 10.444228 45 H 1.084489 3.404086 2.133931 3.875434 3.386111 46 H 3.394552 1.083535 3.874861 2.148332 3.394223 47 H 2.149139 3.875464 1.084094 3.409451 2.157027 48 H 3.875243 2.150570 3.409336 1.084200 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801111 0.000000 33 H 8.400817 3.328701 0.000000 34 H 9.948877 2.561743 1.782495 0.000000 35 H 8.227833 3.061646 4.270737 4.700133 0.000000 36 H 9.964073 2.502072 4.748454 4.521511 1.777449 37 H 9.003056 2.488025 4.909406 4.831412 1.774739 38 H 8.742724 4.038730 2.568779 3.507415 3.451191 39 H 10.467683 4.301822 4.513877 4.670882 3.444174 40 H 13.943692 4.521028 6.127596 4.696417 6.452283 41 H 12.943239 5.786532 6.577129 6.217387 5.483407 42 H 12.002902 4.678436 3.636108 2.534488 6.707430 43 H 6.618647 5.166465 4.632514 5.207861 5.933189 44 H 11.475307 6.864820 4.778464 5.186555 7.124821 45 H 4.587312 6.825406 5.998957 7.008849 6.639472 46 H 4.600538 5.593380 4.469673 5.941297 3.823921 47 H 2.674451 8.950811 7.788946 9.077433 8.139502 48 H 2.673186 8.068539 6.703532 8.302510 6.075724 36 37 38 39 40 36 H 0.000000 37 H 1.773923 0.000000 38 H 3.964589 4.801555 0.000000 39 H 3.096994 4.633329 2.388835 0.000000 40 H 4.973674 6.200108 5.987799 4.955820 0.000000 41 H 4.460822 6.230357 4.723585 2.501618 4.297739 42 H 6.205069 6.991517 4.582258 5.346631 4.213664 43 H 6.842606 5.654576 6.600912 8.271970 9.366580 44 H 7.148785 8.296856 3.767687 4.598011 6.604707 45 H 7.950339 6.659893 7.483211 9.248610 11.197550 46 H 5.534985 4.946390 4.346818 5.923392 9.469393 47 H 9.688936 8.459596 8.860556 10.690930 13.302157 48 H 7.841927 7.199776 6.450958 8.003521 11.903323 41 42 43 44 45 41 H 0.000000 42 H 6.128456 0.000000 43 H 10.431224 7.514226 0.000000 44 H 5.501812 4.169046 9.341448 0.000000 45 H 11.600244 9.312668 2.267115 10.394801 0.000000 46 H 8.399965 8.023893 4.774047 7.655675 4.295494 47 H 13.147207 11.273655 4.702493 11.670105 2.461171 48 H 10.445871 10.257442 6.322097 9.331947 4.959574 46 47 48 46 H 0.000000 47 H 4.958938 0.000000 48 H 2.484443 4.302109 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894028 0.0617289 0.0598160 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5949107887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000012 0.000001 0.000006 Rot= 1.000000 -0.000013 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3436 3138. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 494 439. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275043 A.U. after 5 cycles NFock= 5 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 -0.000004123 -0.000004020 -0.000010586 2 9 0.000003578 -0.000001320 -0.000002583 3 9 -0.000006643 -0.000000325 -0.000000948 4 8 -0.000002296 -0.000000449 -0.000008737 5 7 -0.000004688 0.000004223 0.000007938 6 7 0.000001619 -0.000002175 0.000005546 7 7 0.000003257 -0.000005351 -0.000001222 8 7 0.000000026 0.000003547 0.000005080 9 7 -0.000006486 -0.000005020 0.000002019 10 6 0.000007334 -0.000003775 0.000004816 11 6 0.000000173 0.000011371 0.000001335 12 6 0.000002448 -0.000001879 -0.000002545 13 6 -0.000007327 -0.000000879 -0.000003456 14 6 0.000000304 -0.000002240 -0.000002943 15 6 0.000005299 0.000001498 0.000001048 16 6 0.000006329 -0.000000247 0.000008378 17 6 0.000002066 0.000002397 0.000002518 18 6 -0.000004930 0.000001872 -0.000004842 19 6 -0.000006873 -0.000000292 -0.000008125 20 6 -0.000006237 0.000000403 -0.000001496 21 6 0.000006211 -0.000004919 -0.000007362 22 6 0.000003644 -0.000005282 0.000002020 23 6 0.000010610 0.000003962 0.000005764 24 6 0.000001489 -0.000001586 -0.000001726 25 6 -0.000004591 -0.000003506 0.000017143 26 6 0.000003985 0.000002890 -0.000005916 27 6 -0.000000279 0.000001921 -0.000003527 28 6 -0.000008740 -0.000003429 -0.000000596 29 6 0.000001285 -0.000000184 0.000002701 30 6 0.000000233 -0.000003087 -0.000002491 31 6 0.000006495 0.000016393 -0.000006633 32 1 -0.000001040 -0.000004139 0.000001662 33 1 -0.000000086 -0.000001511 0.000003500 34 1 -0.000003267 -0.000005028 0.000002058 35 1 -0.000000526 0.000002189 -0.000002037 36 1 -0.000001182 0.000001566 -0.000003587 37 1 -0.000000607 0.000000363 -0.000005148 38 1 0.000003180 0.000003873 0.000003601 39 1 -0.000000577 0.000003041 0.000002033 40 1 0.000002511 -0.000001858 0.000002224 41 1 -0.000000103 0.000003963 0.000001172 42 1 -0.000002867 -0.000001871 0.000002714 43 1 0.000001875 -0.000003860 -0.000002293 44 1 -0.000001801 0.000001159 0.000007451 45 1 0.000001083 -0.000003006 0.000000535 46 1 0.000000628 0.000002333 -0.000001772 47 1 0.000001126 -0.000001508 -0.000000502 48 1 -0.000001520 0.000003783 -0.000002184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017143 RMS 0.000004433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013252 RMS 0.000002584 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -5.99D-09 DEPred=-7.99D-09 R= 7.49D-01 Trust test= 7.49D-01 RLast= 1.43D-03 DXMaxT set to 1.65D-01 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00146 0.00358 0.00471 0.00566 0.00741 Eigenvalues --- 0.00927 0.01007 0.01328 0.01371 0.01520 Eigenvalues --- 0.01713 0.01762 0.01794 0.02028 0.02085 Eigenvalues --- 0.02097 0.02148 0.02151 0.02171 0.02181 Eigenvalues --- 0.02184 0.02197 0.02200 0.02209 0.02213 Eigenvalues --- 0.02236 0.02252 0.02272 0.02279 0.02290 Eigenvalues --- 0.02409 0.02471 0.02499 0.02571 0.02790 Eigenvalues --- 0.03466 0.04058 0.04893 0.05105 0.05472 Eigenvalues --- 0.05646 0.05713 0.05829 0.06517 0.06991 Eigenvalues --- 0.07369 0.07829 0.08483 0.09237 0.12486 Eigenvalues --- 0.14778 0.15781 0.15943 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16023 0.16048 0.16113 0.16379 0.17061 Eigenvalues --- 0.17348 0.19239 0.20239 0.21986 0.22341 Eigenvalues --- 0.22697 0.23228 0.23470 0.23967 0.24101 Eigenvalues --- 0.24268 0.24482 0.24708 0.24917 0.24998 Eigenvalues --- 0.25058 0.25189 0.25739 0.26035 0.26929 Eigenvalues --- 0.28086 0.29240 0.29346 0.29998 0.31066 Eigenvalues --- 0.31586 0.32873 0.33801 0.34054 0.34488 Eigenvalues --- 0.34563 0.34591 0.34775 0.34881 0.35233 Eigenvalues --- 0.35447 0.35479 0.35515 0.35544 0.35616 Eigenvalues --- 0.35693 0.35856 0.35909 0.36117 0.36354 Eigenvalues --- 0.37632 0.39265 0.39838 0.41887 0.42598 Eigenvalues --- 0.43019 0.43692 0.45196 0.45871 0.46668 Eigenvalues --- 0.46673 0.46903 0.47203 0.47545 0.47597 Eigenvalues --- 0.48040 0.49096 0.49257 0.51036 0.52754 Eigenvalues --- 0.53062 0.53969 0.56067 0.56710 0.61188 Eigenvalues --- 0.63300 0.65689 1.30375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.08890752D-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: 1.26522 -0.26522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016576 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 3.29661 -0.00001 0.00001 -0.00000 0.00001 3.29662 R2 3.24129 0.00000 -0.00000 -0.00000 -0.00000 3.24128 R3 2.55370 -0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53309 0.00001 -0.00000 0.00001 0.00001 2.53310 R5 2.65979 0.00001 -0.00000 0.00000 0.00000 2.65979 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54937 -0.00000 -0.00000 -0.00000 -0.00000 2.54937 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53486 -0.00000 0.00000 -0.00000 -0.00000 2.53486 R10 2.44987 -0.00000 -0.00000 -0.00001 -0.00001 2.44986 R11 2.60911 -0.00000 0.00001 0.00000 0.00001 2.60912 R12 2.49818 0.00000 -0.00000 -0.00000 -0.00000 2.49818 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56163 -0.00001 0.00000 -0.00000 0.00000 2.56163 R15 2.18843 -0.00001 0.00000 -0.00000 -0.00000 2.18843 R16 2.93960 -0.00001 0.00000 -0.00001 -0.00001 2.93959 R17 2.92480 -0.00000 -0.00000 -0.00001 -0.00001 2.92479 R18 2.89470 0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89270 0.00000 -0.00000 0.00000 0.00000 2.89270 R20 2.84887 0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06921 0.00000 -0.00000 0.00000 0.00000 2.06921 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05955 0.00000 -0.00000 0.00000 0.00000 2.05955 R24 2.63364 -0.00000 -0.00000 -0.00001 -0.00001 2.63362 R25 2.63711 -0.00000 0.00000 0.00000 0.00000 2.63712 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61520 0.00000 0.00000 0.00001 0.00001 2.61521 R30 2.63073 0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58586 0.00000 -0.00000 0.00000 -0.00000 2.58586 R33 2.78742 0.00000 -0.00000 -0.00000 -0.00000 2.78742 R34 2.62044 -0.00000 -0.00000 -0.00001 -0.00001 2.62043 R35 2.04598 0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04078 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64825 R41 2.64728 0.00000 -0.00000 0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61873 -0.00001 0.00000 -0.00000 -0.00000 2.61873 R44 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64608 0.00000 -0.00000 -0.00000 -0.00000 2.64607 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64412 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R51 2.71726 0.00000 0.00000 0.00001 0.00001 2.71727 A1 1.56120 0.00000 -0.00000 0.00000 -0.00000 1.56120 A2 1.87568 0.00000 -0.00000 0.00002 0.00002 1.87570 A3 2.09785 0.00000 -0.00000 -0.00001 -0.00001 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00001 0.00001 2.26347 A6 1.95004 0.00000 0.00000 0.00000 0.00001 1.95005 A7 1.79331 -0.00001 0.00000 -0.00001 -0.00001 1.79330 A8 1.79213 -0.00000 0.00000 -0.00001 -0.00001 1.79212 A9 1.87175 -0.00000 -0.00000 0.00001 0.00001 1.87176 A10 1.90132 0.00001 -0.00000 0.00003 0.00003 1.90135 A11 1.92926 0.00000 0.00000 0.00001 0.00001 1.92927 A12 1.92118 -0.00000 -0.00000 -0.00001 -0.00001 1.92116 A13 1.91111 0.00000 -0.00000 -0.00000 -0.00001 1.91110 A14 1.92842 -0.00001 0.00001 -0.00004 -0.00003 1.92839 A15 1.94114 -0.00000 0.00000 -0.00001 -0.00001 1.94114 A16 1.94884 0.00000 -0.00001 0.00001 0.00001 1.94885 A17 1.85774 0.00000 -0.00000 0.00001 0.00001 1.85774 A18 1.92109 0.00000 0.00000 0.00001 0.00001 1.92110 A19 1.91088 -0.00000 0.00000 -0.00001 -0.00001 1.91087 A20 1.88191 -0.00000 0.00000 -0.00001 -0.00001 1.88190 A21 1.92740 0.00000 0.00000 -0.00000 0.00000 1.92740 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87771 -0.00000 -0.00000 -0.00001 -0.00001 1.87770 A24 1.89421 0.00000 -0.00000 0.00003 0.00003 1.89424 A25 1.95345 -0.00000 0.00000 -0.00003 -0.00003 1.95342 A26 1.91130 0.00000 -0.00000 0.00000 0.00000 1.91130 A27 2.13217 -0.00001 0.00000 -0.00001 -0.00001 2.13216 A28 2.11557 0.00001 -0.00000 0.00001 0.00001 2.11557 A29 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91807 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91856 0.00000 -0.00000 0.00001 0.00001 1.91857 A33 1.90299 -0.00000 -0.00000 -0.00001 -0.00001 1.90299 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89549 A36 1.98879 0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11381 -0.00001 0.00000 -0.00002 -0.00002 2.11379 A38 2.18058 0.00000 0.00000 0.00002 0.00002 2.18060 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A40 2.04871 0.00001 -0.00000 0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 0.00000 2.15989 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06360 -0.00000 0.00000 -0.00000 0.00000 2.06360 A44 2.09217 0.00000 -0.00000 0.00000 -0.00000 2.09216 A45 2.00348 -0.00000 -0.00001 -0.00000 -0.00001 2.00347 A46 2.07651 -0.00000 -0.00000 -0.00000 -0.00001 2.07650 A47 2.20317 0.00000 0.00001 0.00001 0.00001 2.20319 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11464 -0.00000 0.00000 -0.00001 -0.00001 2.11463 A50 2.12643 0.00000 -0.00000 0.00001 0.00001 2.12645 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12461 0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09175 0.00000 -0.00000 0.00000 0.00000 2.09175 A54 1.92496 0.00000 -0.00000 0.00001 0.00001 1.92497 A55 2.13964 0.00000 -0.00000 0.00000 -0.00000 2.13964 A56 2.21855 -0.00001 0.00001 -0.00001 -0.00000 2.21855 A57 1.92124 -0.00000 0.00001 -0.00000 0.00001 1.92125 A58 2.10957 0.00000 -0.00001 -0.00000 -0.00001 2.10956 A59 2.25233 0.00000 0.00000 0.00000 0.00000 2.25233 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08187 -0.00000 -0.00000 -0.00000 -0.00001 2.08186 A62 2.13469 0.00000 -0.00000 0.00000 0.00000 2.13469 A63 2.11784 -0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08547 0.00000 -0.00000 0.00001 0.00001 2.08548 A65 2.07987 -0.00000 -0.00000 -0.00000 -0.00001 2.07986 A66 2.00080 0.00001 -0.00000 0.00001 0.00001 2.00081 A67 2.12476 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15761 -0.00000 -0.00000 -0.00002 -0.00002 2.15760 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09993 0.00000 0.00000 0.00000 0.00001 2.09993 A71 2.07693 -0.00000 -0.00000 -0.00000 -0.00001 2.07693 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07704 0.00000 -0.00000 0.00000 0.00000 2.07705 A74 2.10036 -0.00000 0.00000 -0.00001 -0.00001 2.10036 A75 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A76 2.10243 -0.00000 -0.00000 -0.00001 -0.00001 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A78 2.08707 0.00000 -0.00000 0.00000 0.00000 2.08707 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09295 0.00000 -0.00000 0.00000 0.00000 2.09295 A81 2.10058 -0.00000 -0.00000 -0.00000 -0.00000 2.10058 A82 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14183 -0.00000 -0.00000 -0.00002 -0.00003 3.14180 A85 3.14149 0.00001 -0.00012 0.00027 0.00015 3.14164 D1 0.00620 0.00000 0.00000 0.00001 0.00001 0.00621 D2 -3.13854 -0.00000 0.00001 -0.00002 -0.00001 -3.13855 D3 -0.00612 0.00000 -0.00000 0.00001 0.00000 -0.00612 D4 3.12656 0.00000 0.00002 0.00001 0.00003 3.12659 D5 -2.90130 0.00000 -0.00002 0.00020 0.00018 -2.90112 D6 -0.82246 0.00000 -0.00003 0.00021 0.00019 -0.82227 D7 1.29958 0.00000 -0.00001 0.00019 0.00017 1.29976 D8 3.02896 0.00000 0.00003 0.00007 0.00010 3.02906 D9 0.01392 0.00000 -0.00001 0.00008 0.00006 0.01399 D10 -1.01956 -0.00000 0.00002 -0.00007 -0.00006 -1.01961 D11 1.05783 0.00000 0.00002 -0.00003 -0.00002 1.05781 D12 3.12709 0.00000 0.00001 -0.00003 -0.00002 3.12707 D13 1.96693 -0.00000 0.00006 -0.00008 -0.00002 1.96692 D14 -2.23887 0.00000 0.00006 -0.00004 0.00002 -2.23884 D15 -0.16961 0.00000 0.00006 -0.00004 0.00002 -0.16958 D16 -0.01973 -0.00000 0.00002 -0.00009 -0.00007 -0.01979 D17 3.12913 -0.00000 0.00000 -0.00004 -0.00004 3.12909 D18 -3.01908 -0.00000 -0.00003 -0.00008 -0.00010 -3.01919 D19 0.12977 -0.00000 -0.00004 -0.00003 -0.00007 0.12970 D20 -0.00438 -0.00000 -0.00000 -0.00002 -0.00002 -0.00439 D21 3.14051 0.00000 -0.00000 0.00001 0.00001 3.14051 D22 -0.00055 0.00000 -0.00000 0.00002 0.00002 -0.00053 D23 -3.13484 -0.00000 -0.00001 -0.00001 -0.00002 -3.13486 D24 -0.00401 -0.00000 0.00001 -0.00004 -0.00004 -0.00405 D25 3.13237 -0.00000 0.00001 -0.00002 -0.00002 3.13235 D26 0.01594 0.00000 -0.00001 0.00005 0.00004 0.01598 D27 -3.13332 0.00000 0.00000 0.00000 0.00001 -3.13332 D28 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D29 3.13961 -0.00000 0.00000 -0.00003 -0.00002 3.13958 D30 -0.92981 0.00000 0.00000 0.00000 0.00000 -0.92980 D31 1.22371 0.00000 -0.00000 0.00002 0.00002 1.22373 D32 -3.01000 0.00000 -0.00000 0.00002 0.00002 -3.00998 D33 -2.99582 -0.00001 0.00001 -0.00004 -0.00003 -2.99585 D34 -0.84231 -0.00000 0.00001 -0.00002 -0.00001 -0.84232 D35 1.20717 -0.00000 0.00001 -0.00002 -0.00002 1.20716 D36 1.16412 0.00000 0.00000 0.00002 0.00002 1.16414 D37 -2.96555 0.00000 0.00000 0.00004 0.00004 -2.96551 D38 -0.91607 0.00000 0.00000 0.00003 0.00003 -0.91603 D39 1.29051 0.00000 0.00001 -0.00005 -0.00004 1.29047 D40 -0.78987 -0.00000 0.00001 -0.00007 -0.00006 -0.78993 D41 -2.90120 -0.00000 0.00001 -0.00008 -0.00007 -2.90127 D42 -2.94494 0.00000 0.00000 -0.00002 -0.00002 -2.94496 D43 1.25786 0.00000 -0.00000 -0.00004 -0.00004 1.25782 D44 -0.85347 0.00000 0.00000 -0.00005 -0.00005 -0.85351 D45 -0.83204 0.00000 -0.00000 -0.00005 -0.00005 -0.83209 D46 -2.91242 -0.00000 -0.00000 -0.00008 -0.00008 -2.91250 D47 1.25944 -0.00000 0.00000 -0.00008 -0.00008 1.25935 D48 -3.04283 -0.00000 0.00000 -0.00006 -0.00006 -3.04288 D49 0.09999 -0.00000 0.00001 -0.00009 -0.00008 0.09991 D50 1.18201 -0.00000 0.00001 -0.00008 -0.00007 1.18193 D51 -1.95836 -0.00000 0.00001 -0.00011 -0.00010 -1.95846 D52 -0.93687 0.00000 0.00001 -0.00004 -0.00003 -0.93690 D53 2.20595 0.00000 0.00002 -0.00007 -0.00006 2.20589 D54 1.10575 0.00000 -0.00002 0.00005 0.00003 1.10579 D55 -0.99545 0.00000 -0.00002 0.00006 0.00004 -0.99542 D56 -3.08767 0.00000 -0.00002 0.00006 0.00004 -3.08763 D57 -1.06354 -0.00000 -0.00002 0.00003 0.00002 -1.06353 D58 3.11844 -0.00000 -0.00002 0.00004 0.00002 3.11846 D59 1.02622 -0.00000 -0.00002 0.00004 0.00002 1.02624 D60 -3.12928 0.00000 -0.00002 0.00005 0.00003 -3.12926 D61 1.05269 0.00000 -0.00002 0.00006 0.00003 1.05273 D62 -1.03952 0.00000 -0.00002 0.00006 0.00003 -1.03949 D63 1.86172 0.00000 -0.00002 0.00008 0.00006 1.86178 D64 -1.28338 0.00000 -0.00002 0.00006 0.00004 -1.28335 D65 -2.25662 0.00000 -0.00002 0.00009 0.00007 -2.25655 D66 0.88146 -0.00000 -0.00002 0.00006 0.00004 0.88150 D67 -0.17314 0.00000 -0.00002 0.00007 0.00006 -0.17308 D68 2.96494 -0.00000 -0.00001 0.00005 0.00003 2.96497 D69 0.00759 -0.00000 0.00000 -0.00003 -0.00002 0.00757 D70 3.14041 -0.00000 0.00000 -0.00002 -0.00002 3.14039 D71 -3.13517 0.00000 -0.00000 0.00001 0.00000 -3.13517 D72 -0.00235 0.00000 -0.00000 0.00001 0.00000 -0.00235 D73 3.14050 0.00000 -0.00000 0.00002 0.00002 3.14052 D74 0.00768 0.00000 -0.00000 0.00002 0.00002 0.00769 D75 0.00006 -0.00000 0.00000 -0.00001 -0.00001 0.00006 D76 -3.13276 -0.00000 0.00000 -0.00001 -0.00001 -3.13276 D77 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D79 0.00302 -0.00000 0.00000 -0.00001 -0.00000 0.00301 D80 -3.13698 -0.00000 0.00000 -0.00001 -0.00000 -3.13698 D81 0.00137 0.00000 0.00000 0.00001 0.00001 0.00138 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13405 0.00000 -0.00000 0.00001 0.00001 3.13406 D84 -0.00697 0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00516 -0.00000 0.00001 -0.00002 -0.00001 0.00515 D86 -3.12658 -0.00000 -0.00002 -0.00002 -0.00004 -3.12662 D87 3.13884 0.00000 0.00001 0.00001 0.00003 3.13887 D88 0.00710 0.00000 -0.00001 0.00001 -0.00000 0.00710 D89 -2.95626 -0.00000 -0.00016 -0.00011 -0.00026 -2.95653 D90 0.18539 -0.00000 -0.00015 -0.00011 -0.00026 0.18513 D91 0.19354 -0.00000 -0.00016 -0.00014 -0.00030 0.19324 D92 -2.94799 -0.00000 -0.00016 -0.00014 -0.00030 -2.94829 D93 3.14107 -0.00000 0.00000 -0.00001 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D96 3.13856 0.00000 0.00000 0.00001 0.00001 3.13856 D97 3.14002 0.00000 -0.00000 0.00001 0.00000 3.14002 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00001 -0.00067 D99 -0.00213 0.00000 -0.00000 0.00001 0.00001 -0.00212 D100 3.14037 0.00000 -0.00000 0.00000 0.00000 3.14037 D101 -3.13347 -0.00000 -0.00000 -0.00001 -0.00001 -3.13348 D102 0.02108 -0.00000 -0.00001 -0.00001 -0.00003 0.02105 D103 0.00806 -0.00000 -0.00001 -0.00001 -0.00001 0.00804 D104 -3.12058 -0.00000 -0.00002 -0.00001 -0.00003 -3.12061 D105 3.13520 0.00000 0.00000 0.00001 0.00001 3.13520 D106 -0.00348 0.00000 0.00000 0.00000 0.00001 -0.00348 D107 -0.00633 0.00000 0.00001 0.00001 0.00001 -0.00632 D108 3.13817 0.00000 0.00001 0.00000 0.00001 3.13818 D109 -0.00446 0.00000 0.00000 0.00001 0.00001 -0.00445 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D111 3.12435 0.00000 0.00001 0.00001 0.00003 3.12437 D112 -0.01067 -0.00000 0.00001 0.00000 0.00001 -0.01066 D113 0.00105 -0.00000 0.00000 -0.00001 -0.00001 0.00105 D114 -3.13881 0.00000 -0.00000 0.00000 -0.00000 -3.13881 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D117 -0.00094 -0.00000 0.00000 -0.00001 -0.00000 -0.00094 D118 -3.13938 -0.00000 0.00000 -0.00001 -0.00001 -3.13940 D119 3.13411 0.00000 0.00001 0.00000 0.00001 3.13412 D120 -0.00434 -0.00000 0.00001 -0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00001 0.00000 0.00263 D122 3.14108 0.00000 -0.00000 0.00001 0.00001 3.14109 D123 -3.14068 0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00223 0.00000 -0.00000 0.00001 0.00001 -0.00223 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000957 0.000006 NO RMS Displacement 0.000166 0.000004 NO Predicted change in Energy=-4.666867D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758500 -1.549344 2.613359 2 9 0 -3.555963 -0.925410 1.739893 3 9 0 -6.938192 -0.987347 -1.492867 4 8 0 -0.783266 0.307702 -1.220864 5 7 0 -2.204987 2.004792 0.785015 6 7 0 1.569473 -1.036537 0.238626 7 7 0 -1.995776 2.742750 -0.324776 8 7 0 -3.831122 3.466169 0.764931 9 7 0 8.697569 0.778662 -1.731979 10 6 0 -1.506795 -0.179063 -0.116043 11 6 0 -0.867428 -1.537266 0.291727 12 6 0 -1.388702 0.834378 1.047769 13 6 0 -2.976164 -0.397409 -0.489840 14 6 0 -0.783742 -2.490998 -0.902674 15 6 0 0.499032 -1.348718 0.899974 16 6 0 -3.934734 -0.764987 0.452658 17 6 0 -3.419814 -0.237002 -1.803182 18 6 0 2.669549 -0.932195 1.066419 19 6 0 -5.270013 -0.969359 0.151884 20 6 0 -4.751409 -0.433018 -2.158768 21 6 0 -3.307934 2.438525 1.413276 22 6 0 2.416841 -1.172813 2.389561 23 6 0 -5.651359 -0.795934 -1.169991 24 6 0 3.974371 -0.574131 0.479076 25 6 0 -2.994721 3.608017 -0.292353 26 6 0 5.158615 -0.667076 1.222604 27 6 0 4.034826 -0.131680 -0.848722 28 6 0 6.375974 -0.317978 0.659990 29 6 0 5.247695 0.218428 -1.422770 30 6 0 6.421610 0.126919 -0.666909 31 6 0 7.682325 0.487912 -1.256731 32 1 0 -1.519074 -1.968711 1.058665 33 1 0 -0.344539 1.144951 1.133243 34 1 0 -1.720123 0.407542 1.994228 35 1 0 -0.126049 -2.073384 -1.665704 36 1 0 -1.774010 -2.651423 -1.334930 37 1 0 -0.383328 -3.454971 -0.581857 38 1 0 -1.027323 1.242243 -1.341197 39 1 0 -2.694560 0.040446 -2.559023 40 1 0 -5.980402 -1.250435 0.919052 41 1 0 -5.092635 -0.309517 -3.179379 42 1 0 -3.675965 1.985504 2.323380 43 1 0 3.096228 -1.142345 3.228463 44 1 0 -3.116250 4.364711 -1.054033 45 1 0 5.135873 -1.025813 2.245791 46 1 0 3.117993 -0.063858 -1.422191 47 1 0 7.290162 -0.393118 1.237808 48 1 0 5.291339 0.563003 -2.449830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445990 0.000000 3 F 8.741625 4.679108 0.000000 4 O 4.530666 4.239634 6.295574 0.000000 5 N 4.975639 3.364969 6.045235 2.987466 0.000000 6 N 2.561251 5.341933 8.682215 3.077738 4.877989 7 N 5.885640 4.489147 6.301233 2.864020 1.349069 8 N 7.045331 4.506909 5.880930 4.817543 2.186399 9 N 9.345073 12.849389 15.736995 9.506276 11.256304 10 C 3.802482 2.863673 5.661187 1.407503 2.463453 11 C 2.834390 3.114446 6.351486 2.387241 3.818189 12 C 3.569829 2.876267 6.369487 2.406374 1.450941 13 C 4.990442 2.363612 4.129377 2.416688 2.826754 14 C 3.953190 4.137564 6.362904 2.816730 5.008029 15 C 1.744495 4.162648 7.821035 2.980935 4.309405 16 C 5.225925 1.351361 3.585425 3.726002 3.282402 17 C 6.219838 3.611900 3.610858 2.754484 3.633209 18 C 2.534957 6.261838 9.942922 4.323302 5.697911 19 C 6.537447 2.337022 2.342724 4.862738 4.317501 20 C 7.374177 4.107445 2.352175 4.144211 4.592716 21 C 5.820583 3.388843 5.775902 4.225286 1.341390 22 C 1.715213 6.013124 10.130365 5.046561 5.833784 23 C 7.481154 3.588158 1.340458 4.991887 4.852174 24 C 3.980959 7.643232 11.096998 5.128600 6.702903 25 C 7.009152 4.999698 6.173295 4.079797 2.086800 26 C 4.698256 8.733739 12.401980 6.498206 7.845572 27 C 4.972936 8.059220 11.025163 4.852377 6.794768 28 C 6.073543 10.008923 13.503698 7.428580 8.890657 29 C 6.290329 9.424182 12.245598 6.035001 7.975455 30 C 6.755801 10.317561 13.431609 7.228402 8.947216 31 C 8.189467 11.716499 14.696655 8.467585 10.209240 32 H 2.789317 2.387774 6.069615 3.304500 4.041545 33 H 3.265987 3.868807 7.410763 2.536786 2.078908 34 H 3.218120 2.282928 6.429137 3.350296 2.061189 35 H 4.400844 4.967922 6.900337 2.509859 5.192257 36 H 4.818420 3.950825 5.427972 3.122660 5.134223 37 H 3.891605 4.674913 7.062956 3.837446 5.915724 38 H 5.159519 4.537164 6.319213 0.973350 2.547381 39 H 6.419080 4.489496 4.494604 2.348434 3.909082 40 H 6.955057 2.580179 2.608435 5.832431 4.986805 41 H 8.326390 5.190369 2.590340 4.773615 5.423187 42 H 5.678356 2.971242 5.834699 4.872821 2.128548 43 H 2.451321 6.820158 11.090743 6.078620 6.631576 44 H 7.964892 5.998729 6.591232 4.682944 3.127573 45 H 4.423866 8.707125 12.639704 6.988002 8.075064 46 H 4.905053 7.435236 10.098747 3.924081 6.122515 47 H 6.774335 10.870780 14.500199 8.468557 9.803717 48 H 7.116497 9.901712 12.364497 6.202932 8.290831 6 7 8 9 10 6 N 0.000000 7 N 5.226035 0.000000 8 N 7.051085 2.253728 0.000000 9 N 7.614984 10.962915 13.054707 0.000000 10 C 3.213173 2.969792 4.412066 10.375815 0.000000 11 C 2.488380 4.468980 5.834532 10.047292 1.555564 12 C 3.592470 2.427819 3.601630 10.462455 1.547730 13 C 4.647792 3.293783 4.151221 11.798394 1.531811 14 C 2.992599 5.403250 6.896033 10.063483 2.546887 15 C 1.296411 4.946130 6.477007 8.869551 2.534508 16 C 5.515057 4.082669 4.243929 12.912420 2.561565 17 C 5.449883 3.618354 4.525246 12.160083 2.551359 18 C 1.380687 6.099665 7.854631 6.862586 4.405369 19 C 6.840366 4.972684 4.703205 14.202037 3.854628 20 C 6.787141 4.587215 4.959698 13.510193 3.842491 21 C 6.102865 2.198894 1.322925 12.521177 3.526285 22 C 2.315842 6.493878 7.949630 7.761630 4.760305 23 C 7.360877 5.157515 5.022221 14.446001 4.320735 24 C 2.460726 6.876812 8.793831 5.387709 5.527516 25 C 6.533429 1.321979 1.355558 12.115586 4.072713 26 C 3.739873 8.075061 9.904977 4.831554 6.815998 27 C 2.842368 6.701122 8.798951 4.832188 5.590048 28 C 4.878147 8.967944 10.886486 3.509123 7.922094 29 C 4.226641 7.748914 9.887304 3.508718 6.891203 30 C 5.071179 8.821113 10.877467 2.595983 7.953408 31 C 6.475105 9.980905 12.063026 1.158066 9.283639 32 H 3.328744 4.933459 5.913524 10.941460 2.140777 33 H 3.036885 2.721280 4.204756 9.492280 2.159761 34 H 3.998618 3.302569 3.914421 11.070260 2.200650 35 H 2.752512 5.337520 7.093815 9.273338 2.810047 36 H 4.032718 5.492422 6.787198 11.026200 2.769414 37 H 3.214879 6.409198 7.848776 10.085094 3.494385 38 H 3.798951 2.054881 4.152459 9.743774 1.936752 39 H 5.212361 3.575277 4.906732 11.445941 2.725274 40 H 7.583492 5.776667 5.185509 15.052841 4.715126 41 H 7.522965 5.201502 5.603999 13.908588 4.717975 42 H 6.402621 3.226327 2.155273 13.076955 3.916814 43 H 3.358765 7.324479 8.677303 7.724718 5.770742 44 H 7.266392 2.101911 2.151058 12.364694 4.910810 45 H 4.092436 8.465832 10.137942 5.635997 7.100725 46 H 2.470290 5.935655 8.095357 5.651325 4.807074 47 H 5.842828 9.924918 11.781370 3.489053 8.903100 48 H 4.861955 7.897417 10.098632 3.487725 7.225777 11 12 13 14 15 11 C 0.000000 12 C 2.543231 0.000000 13 C 2.521287 2.530134 0.000000 14 C 1.530752 3.902349 3.059454 0.000000 15 C 1.507557 2.889861 3.861808 2.489951 0.000000 16 C 3.167125 3.065030 1.393654 3.839894 4.494343 17 C 3.548803 3.660764 1.395501 3.583334 4.888796 18 C 3.671031 4.426120 5.880648 4.269944 2.216380 19 C 4.441264 4.372717 2.449628 4.853257 5.829703 20 C 4.723304 4.816220 2.436819 4.642783 6.145043 21 C 4.798005 2.527911 3.431391 6.002946 5.394412 22 C 3.914096 4.506814 6.162524 4.777045 2.434707 23 C 5.056896 5.074114 2.788924 5.161240 6.512883 24 C 4.940217 5.574035 7.019970 5.312557 3.585404 25 C 5.598255 3.473946 4.010335 6.516050 6.180387 26 C 6.159298 6.719546 8.317441 6.569255 4.720216 27 C 5.225743 5.826200 7.025197 5.365435 4.128070 28 C 7.354532 7.859293 9.422892 7.643656 5.971470 29 C 6.589134 7.108075 8.299487 6.632475 5.513700 30 C 7.537809 8.027553 9.414056 7.669823 6.301552 31 C 8.921734 9.365590 10.722654 8.981846 7.721676 32 H 1.094980 2.806141 2.643854 2.158783 2.117151 33 H 2.859344 1.092720 3.455246 4.190224 2.642804 34 H 2.721741 1.089868 2.897616 4.203615 3.034220 35 H 2.160695 4.172807 3.509232 1.090494 2.738352 36 H 2.170081 4.239874 2.690712 1.092342 3.443626 37 H 2.162196 4.697337 4.009981 1.092016 2.722257 38 H 3.227642 2.450328 2.685378 3.766792 3.750425 39 H 3.735553 3.917211 2.133668 3.578117 4.908510 40 H 5.159294 5.044474 3.426087 5.644728 6.480208 41 H 5.604312 5.735538 3.423565 5.339363 6.999129 42 H 4.942206 2.860742 3.752626 6.229883 5.529352 43 H 4.948833 5.364463 7.159236 5.825747 3.494263 44 H 6.457677 4.457044 4.797471 7.243220 7.037875 45 H 6.334001 6.889532 8.583922 6.863049 4.838986 46 H 4.581705 5.217071 6.174082 4.624332 3.728575 47 H 8.291587 8.767300 10.410679 8.612241 6.866349 48 H 7.060996 7.545183 8.550764 6.973322 6.151591 16 17 18 19 20 16 C 0.000000 17 C 2.373336 0.000000 18 C 6.634849 6.767441 0.000000 19 C 1.383908 2.789600 7.992146 0.000000 20 C 2.756213 1.392124 8.106888 2.428112 0.000000 21 C 3.402669 4.185279 6.871126 4.129714 4.805089 22 C 6.652850 7.247163 1.368380 8.008514 8.521643 23 C 2.362362 2.386028 8.617286 1.386671 1.385388 24 C 7.911452 7.745730 1.475040 9.258612 9.116873 25 C 4.534516 4.153008 7.385374 5.130953 4.785334 26 C 9.126412 9.106580 2.508013 10.487807 10.473635 27 C 8.099911 7.516232 2.484466 9.395901 8.888473 28 C 10.322475 10.101051 3.778892 11.675250 11.479428 29 C 9.423447 8.687799 3.763885 10.701054 10.047296 30 C 10.454798 9.913485 4.266628 11.771419 11.286077 31 C 11.808803 11.139192 5.704529 13.109953 12.500380 32 H 2.766154 3.847310 4.314973 3.986288 4.812298 33 H 4.123174 4.470984 3.661110 5.449189 5.722572 34 H 2.942068 4.210072 4.682408 4.229871 5.209858 35 H 4.550324 3.773605 4.072122 5.566226 4.932329 36 H 3.379770 2.959284 5.335489 4.154755 3.803280 37 H 4.573698 4.589903 4.289670 5.531395 5.540666 38 H 3.962314 2.850546 4.918502 5.012075 4.164582 39 H 3.355142 1.083636 6.547024 3.873200 2.148255 40 H 2.153587 3.872236 8.657058 1.082683 3.413440 41 H 3.839256 2.167373 8.869387 3.400614 1.083205 42 H 3.336429 4.694002 7.096371 3.998449 5.205332 43 H 7.568482 8.282265 2.213741 8.915674 9.545199 44 H 5.408681 4.672166 8.125823 5.877519 5.187715 45 H 9.249826 9.498220 2.735404 10.614617 10.840198 46 H 7.331276 6.551187 2.673629 8.582324 7.912415 47 H 11.258466 11.134432 4.655109 12.620193 12.511505 48 H 9.762603 8.771679 4.633940 10.984498 10.096215 21 22 23 24 25 21 C 0.000000 22 C 6.838708 0.000000 23 C 4.756747 8.826568 0.000000 24 C 7.936044 2.536587 9.768486 0.000000 25 C 2.091647 7.702857 5.217544 8.164173 0.000000 26 C 9.020175 3.022397 11.072338 1.401394 9.329974 27 C 8.101772 3.766738 9.714249 1.400880 7.981818 28 C 10.096722 4.404190 12.175139 2.421990 10.204426 29 C 9.282821 4.948046 10.949074 2.422090 8.983573 30 C 10.214437 5.202835 12.118636 2.791726 10.046175 31 C 11.476916 6.616553 13.395630 4.229643 11.165321 32 H 4.769643 4.230386 4.839224 5.697256 5.924752 33 H 3.245529 3.817798 6.101989 4.694269 3.888764 34 H 2.642639 4.446153 5.187992 5.973829 4.134743 35 H 6.321538 4.870574 5.692686 4.864287 6.511045 36 H 5.984407 5.798392 4.301614 6.375708 6.462020 37 H 6.875112 4.677447 5.930306 5.330512 7.535847 38 H 3.770862 5.622571 5.056203 5.624016 3.250787 39 H 4.680403 7.217125 3.372181 7.354073 4.237388 40 H 4.582005 8.525380 2.163086 9.987416 5.829782 41 H 5.641753 9.388855 2.141592 9.780844 5.299362 42 H 1.081186 6.863063 4.882850 8.275315 3.152570 43 H 7.558494 1.079932 9.797280 2.941621 8.488920 44 H 3.136009 8.552052 5.750868 8.776075 1.080514 45 H 9.164747 2.726796 11.317456 2.162033 9.696449 46 H 7.456161 4.031234 8.803470 2.146760 7.219728 47 H 10.971264 5.067911 13.169766 3.406304 11.141333 48 H 9.611902 5.890288 11.100781 3.406753 9.087663 26 27 28 29 30 26 C 0.000000 27 C 2.416598 0.000000 28 C 1.385773 2.791396 0.000000 29 C 2.791067 1.386780 2.428710 0.000000 30 C 2.407457 2.407627 1.400243 1.399205 0.000000 31 C 3.721587 3.722178 2.455572 2.455119 1.437917 32 H 6.805341 6.152936 8.075620 7.531950 8.391886 33 H 5.794492 4.973611 6.894158 6.218097 7.075148 34 H 7.004801 6.441472 8.237314 7.762868 8.570194 35 H 6.184473 4.663749 7.125069 5.847097 6.979310 36 H 7.651137 6.350439 8.709013 7.586047 8.679495 37 H 6.460772 5.534941 7.554540 6.775649 7.690537 38 H 6.963074 5.268353 7.826100 6.358514 7.562091 39 H 8.744921 6.945458 9.631464 8.025096 9.310861 40 H 11.158412 10.231394 12.394217 11.563384 12.578644 41 H 11.162143 9.422002 12.094206 10.501754 11.793253 42 H 9.289656 8.602384 10.445782 9.838085 10.693793 43 H 2.915954 4.304167 4.246570 5.302309 5.276658 44 H 9.948635 8.449708 10.722301 9.342548 10.444114 45 H 1.084491 3.404084 2.133926 3.875432 3.386109 46 H 3.394548 1.083536 3.874854 2.148329 3.394221 47 H 2.149134 3.875458 1.084094 3.409448 2.157028 48 H 3.875239 2.150570 3.409331 1.084199 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801112 0.000000 33 H 8.400846 3.328662 0.000000 34 H 9.948930 2.561694 1.782498 0.000000 35 H 8.227891 3.061644 4.270776 4.700125 0.000000 36 H 9.964126 2.502076 4.748444 4.521445 1.777447 37 H 9.003140 2.488010 4.909414 4.831380 1.774739 38 H 8.742660 4.038735 2.568757 3.507386 3.451230 39 H 10.467852 4.301876 4.513907 4.670801 3.444350 40 H 13.943671 4.520935 6.127537 4.696261 6.452260 41 H 12.943417 5.786560 6.577127 6.217252 5.483559 42 H 12.002946 4.678408 3.636118 2.534487 6.707405 43 H 6.618684 5.166423 4.632554 5.207948 5.933193 44 H 11.475184 6.864888 4.778431 5.186545 7.124922 45 H 4.587313 6.825442 5.998741 7.008742 6.639655 46 H 4.600538 5.593345 4.469965 5.941507 3.823781 47 H 2.674458 8.950823 7.788790 9.077360 8.139647 48 H 2.673188 8.068509 6.703744 8.302675 6.075646 36 37 38 39 40 36 H 0.000000 37 H 1.773923 0.000000 38 H 3.964620 4.801577 0.000000 39 H 3.097091 4.633456 2.388953 0.000000 40 H 4.973624 6.199995 5.987918 4.955818 0.000000 41 H 4.460918 6.230455 4.723731 2.501615 4.297743 42 H 6.204979 6.991468 4.582234 5.346425 4.213534 43 H 6.842594 5.654563 6.600888 8.272074 9.366444 44 H 7.148891 8.296941 3.767742 4.598052 6.605021 45 H 7.950513 6.660179 7.483017 9.248720 11.197422 46 H 5.534871 4.946216 4.346965 5.923600 9.469434 47 H 9.689073 8.459821 8.860374 10.691051 13.302048 48 H 7.841855 7.199672 6.451040 8.003722 11.903363 41 42 43 44 45 41 H 0.000000 42 H 6.128167 0.000000 43 H 10.431276 7.514335 0.000000 44 H 5.501963 4.169031 9.341430 0.000000 45 H 11.600342 9.312494 2.267019 10.394427 0.000000 46 H 8.400147 8.024155 4.774117 7.655948 4.295497 47 H 13.147326 11.273521 4.702460 11.669742 2.461157 48 H 10.446073 10.257660 6.322162 9.332137 4.959572 46 47 48 46 H 0.000000 47 H 4.958932 0.000000 48 H 2.484437 4.302108 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894030 0.0617288 0.0598157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5919834130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000008 -0.000018 -0.000001 Rot= 1.000000 -0.000004 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1622 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275043 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004394 -0.000003230 -0.000010834 2 9 0.000000830 -0.000001709 -0.000001493 3 9 -0.000004195 0.000000205 0.000000194 4 8 -0.000001747 -0.000000011 -0.000005908 5 7 -0.000003886 -0.000002656 0.000004616 6 7 0.000004657 0.000000453 0.000003091 7 7 0.000006485 0.000000981 0.000004113 8 7 0.000001189 -0.000000396 0.000000067 9 7 -0.000004823 0.000001395 0.000001506 10 6 0.000006039 -0.000004818 0.000006226 11 6 -0.000001094 0.000008099 -0.000000450 12 6 -0.000000963 -0.000000787 -0.000000278 13 6 -0.000005882 0.000000630 -0.000008710 14 6 0.000000443 -0.000003150 -0.000003940 15 6 0.000003886 -0.000001517 0.000005172 16 6 0.000000783 -0.000002098 0.000008781 17 6 0.000002398 0.000002352 0.000003133 18 6 -0.000008482 -0.000000565 -0.000007196 19 6 -0.000001757 -0.000000187 -0.000003480 20 6 -0.000006663 0.000000552 0.000000040 21 6 0.000009387 -0.000003278 0.000002649 22 6 0.000005249 -0.000004748 0.000003412 23 6 0.000007753 0.000003573 0.000000732 24 6 0.000001696 -0.000000546 -0.000001541 25 6 -0.000009615 0.000000507 0.000010712 26 6 0.000005527 0.000001495 -0.000004116 27 6 -0.000001119 0.000002018 -0.000005617 28 6 -0.000007544 -0.000003117 0.000001568 29 6 0.000000928 0.000000370 0.000003421 30 6 0.000001068 0.000002519 -0.000004214 31 6 0.000003531 0.000003984 -0.000005397 32 1 0.000000167 -0.000002893 0.000000090 33 1 -0.000000669 -0.000000956 0.000002459 34 1 -0.000000917 -0.000004160 0.000001153 35 1 0.000000008 0.000002632 -0.000002219 36 1 -0.000000266 0.000001821 -0.000002813 37 1 -0.000000520 0.000000994 -0.000004871 38 1 0.000000953 0.000002814 0.000002984 39 1 0.000000410 0.000003294 0.000002097 40 1 0.000001448 -0.000001900 0.000001800 41 1 -0.000000307 0.000003866 0.000000919 42 1 -0.000002078 -0.000001584 0.000003315 43 1 0.000001730 -0.000003462 -0.000002545 44 1 -0.000001035 0.000001264 0.000006526 45 1 0.000000928 -0.000002728 -0.000000872 46 1 0.000000901 0.000002068 -0.000001144 47 1 0.000001218 -0.000001261 -0.000000905 48 1 -0.000001656 0.000003872 -0.000002231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010834 RMS 0.000003709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007371 RMS 0.000001650 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= -6.13D-09 DEPred=-4.67D-09 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.69D-04 DXMaxT set to 1.65D-01 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00167 0.00304 0.00436 0.00519 0.00742 Eigenvalues --- 0.00914 0.00990 0.01320 0.01396 0.01521 Eigenvalues --- 0.01723 0.01766 0.01796 0.02034 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02177 0.02182 Eigenvalues --- 0.02185 0.02198 0.02204 0.02209 0.02213 Eigenvalues --- 0.02237 0.02251 0.02273 0.02280 0.02293 Eigenvalues --- 0.02411 0.02491 0.02512 0.02563 0.02792 Eigenvalues --- 0.03920 0.04572 0.04894 0.05131 0.05514 Eigenvalues --- 0.05648 0.05712 0.05813 0.06701 0.07054 Eigenvalues --- 0.07300 0.07829 0.08488 0.09246 0.12421 Eigenvalues --- 0.14764 0.15822 0.15944 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16003 0.16010 Eigenvalues --- 0.16013 0.16043 0.16100 0.16469 0.16985 Eigenvalues --- 0.17348 0.19333 0.20340 0.22001 0.22334 Eigenvalues --- 0.22695 0.23290 0.23622 0.23904 0.24106 Eigenvalues --- 0.24294 0.24373 0.24809 0.24943 0.25012 Eigenvalues --- 0.25145 0.25388 0.25815 0.25987 0.27034 Eigenvalues --- 0.28048 0.29244 0.29328 0.30224 0.31283 Eigenvalues --- 0.31610 0.33302 0.33624 0.34045 0.34504 Eigenvalues --- 0.34543 0.34586 0.34606 0.34875 0.35296 Eigenvalues --- 0.35443 0.35479 0.35500 0.35553 0.35609 Eigenvalues --- 0.35685 0.35887 0.35949 0.36175 0.36315 Eigenvalues --- 0.37087 0.39584 0.39866 0.41894 0.42581 Eigenvalues --- 0.43045 0.43792 0.45183 0.45829 0.46667 Eigenvalues --- 0.46759 0.47209 0.47426 0.47571 0.47785 Eigenvalues --- 0.48094 0.49318 0.49906 0.51625 0.52881 Eigenvalues --- 0.53244 0.54389 0.55695 0.56718 0.61695 Eigenvalues --- 0.63341 0.65400 1.29826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.10769314D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.50082 -1.50082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029746 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 3.29662 -0.00001 0.00001 -0.00002 -0.00001 3.29661 R2 3.24128 0.00000 -0.00001 0.00001 0.00000 3.24128 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53310 0.00000 0.00001 0.00000 0.00001 2.53311 R5 2.65979 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54937 0.00000 -0.00000 0.00001 0.00000 2.54937 R8 2.74188 0.00000 0.00001 -0.00000 0.00000 2.74188 R9 2.53486 -0.00000 -0.00000 -0.00000 -0.00001 2.53485 R10 2.44986 -0.00000 -0.00001 0.00000 -0.00001 2.44985 R11 2.60912 -0.00001 0.00001 -0.00001 -0.00000 2.60912 R12 2.49818 0.00001 -0.00001 0.00001 0.00000 2.49818 R13 2.49997 0.00000 -0.00001 0.00001 -0.00000 2.49997 R14 2.56163 -0.00001 0.00000 -0.00001 -0.00001 2.56163 R15 2.18843 -0.00001 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93959 -0.00000 -0.00001 0.00000 -0.00001 2.93958 R17 2.92479 -0.00000 -0.00002 0.00000 -0.00001 2.92477 R18 2.89470 0.00000 -0.00000 0.00001 0.00001 2.89471 R19 2.89270 0.00000 0.00000 0.00001 0.00001 2.89271 R20 2.84887 0.00000 -0.00001 0.00001 -0.00000 2.84887 R21 2.06921 0.00000 0.00001 -0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05955 0.00000 0.00001 -0.00000 0.00000 2.05956 R24 2.63362 0.00000 -0.00002 0.00001 -0.00000 2.63362 R25 2.63712 -0.00000 0.00001 -0.00001 -0.00000 2.63711 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00001 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00002 -0.00001 0.00001 2.61522 R30 2.63073 0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04777 -0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58586 0.00000 -0.00000 0.00001 0.00000 2.58587 R33 2.78742 0.00000 -0.00000 0.00001 0.00000 2.78742 R34 2.62043 0.00000 -0.00002 0.00001 -0.00001 2.62042 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00001 -0.00000 0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04078 0.00000 0.00000 -0.00000 0.00000 2.04078 R40 2.64825 0.00000 -0.00000 0.00001 0.00000 2.64825 R41 2.64728 0.00000 -0.00000 0.00000 0.00000 2.64728 R42 2.04188 0.00000 -0.00000 0.00000 -0.00000 2.04187 R43 2.61873 -0.00001 -0.00000 -0.00001 -0.00001 2.61872 R44 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64607 0.00000 -0.00001 0.00001 0.00000 2.64608 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R51 2.71727 0.00000 0.00001 -0.00001 0.00000 2.71727 A1 1.56120 0.00000 -0.00000 0.00000 0.00000 1.56120 A2 1.87570 0.00000 0.00002 -0.00001 0.00001 1.87571 A3 2.09784 0.00000 -0.00001 0.00001 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26347 -0.00000 0.00002 -0.00000 0.00001 2.26348 A6 1.95005 0.00000 0.00001 -0.00000 0.00001 1.95005 A7 1.79330 -0.00000 -0.00001 0.00001 -0.00000 1.79330 A8 1.79212 0.00000 -0.00002 0.00001 -0.00001 1.79211 A9 1.87176 -0.00000 0.00001 -0.00000 0.00001 1.87177 A10 1.90135 0.00000 0.00005 -0.00001 0.00004 1.90139 A11 1.92927 -0.00000 0.00002 -0.00003 -0.00002 1.92926 A12 1.92116 -0.00000 -0.00002 0.00002 0.00000 1.92116 A13 1.91110 0.00000 -0.00001 0.00002 0.00001 1.91111 A14 1.92839 -0.00000 -0.00005 0.00001 -0.00004 1.92835 A15 1.94114 -0.00000 -0.00001 -0.00000 -0.00001 1.94113 A16 1.94885 0.00000 0.00001 0.00001 0.00002 1.94887 A17 1.85774 0.00000 0.00001 0.00001 0.00001 1.85776 A18 1.92110 -0.00000 0.00002 -0.00001 0.00000 1.92110 A19 1.91087 0.00000 -0.00002 0.00000 -0.00001 1.91085 A20 1.88190 -0.00000 -0.00001 -0.00000 -0.00002 1.88188 A21 1.92740 0.00000 0.00000 -0.00000 0.00000 1.92740 A22 1.89915 -0.00000 0.00001 -0.00001 -0.00001 1.89915 A23 1.87770 -0.00000 -0.00002 0.00001 -0.00000 1.87769 A24 1.89424 0.00000 0.00004 -0.00000 0.00004 1.89428 A25 1.95342 -0.00000 -0.00004 0.00000 -0.00004 1.95339 A26 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A27 2.13216 -0.00001 -0.00001 0.00001 -0.00000 2.13216 A28 2.11557 0.00000 0.00001 -0.00001 -0.00000 2.11557 A29 2.03545 0.00000 -0.00000 0.00001 0.00001 2.03546 A30 1.91807 -0.00000 0.00001 -0.00001 0.00000 1.91807 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91857 0.00000 0.00001 0.00000 0.00001 1.91858 A33 1.90299 0.00000 -0.00001 0.00000 -0.00001 1.90298 A34 1.89914 0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89549 -0.00000 -0.00001 0.00000 -0.00000 1.89549 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11379 -0.00000 -0.00003 0.00000 -0.00003 2.11376 A38 2.18060 0.00000 0.00003 -0.00001 0.00003 2.18063 A39 2.07454 0.00000 -0.00000 0.00001 0.00001 2.07456 A40 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00001 -0.00001 2.15989 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06360 -0.00000 0.00000 -0.00001 -0.00001 2.06359 A44 2.09216 0.00000 -0.00000 0.00001 0.00001 2.09217 A45 2.00347 0.00000 -0.00001 0.00001 -0.00001 2.00346 A46 2.07650 0.00000 -0.00001 0.00000 -0.00001 2.07649 A47 2.20319 -0.00000 0.00002 -0.00001 0.00001 2.20320 A48 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 A49 2.11463 -0.00000 -0.00002 -0.00000 -0.00002 2.11461 A50 2.12645 0.00000 0.00002 0.00000 0.00002 2.12647 A51 2.06683 -0.00000 -0.00000 -0.00001 -0.00001 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09175 0.00000 0.00000 0.00000 0.00001 2.09176 A54 1.92497 0.00000 0.00001 -0.00000 0.00001 1.92498 A55 2.13964 0.00000 -0.00000 0.00001 0.00001 2.13965 A56 2.21855 -0.00000 -0.00001 -0.00001 -0.00002 2.21853 A57 1.92125 -0.00000 0.00001 -0.00001 -0.00000 1.92125 A58 2.10956 0.00000 -0.00001 0.00001 -0.00001 2.10956 A59 2.25233 0.00000 0.00000 0.00000 0.00001 2.25234 A60 2.06663 -0.00000 0.00001 -0.00001 0.00000 2.06663 A61 2.08186 -0.00000 -0.00001 0.00000 -0.00001 2.08186 A62 2.13469 0.00000 0.00000 0.00001 0.00001 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08548 0.00000 0.00001 0.00000 0.00001 2.08549 A65 2.07986 -0.00000 -0.00001 0.00000 -0.00001 2.07986 A66 2.00081 0.00000 0.00002 -0.00001 0.00001 2.00081 A67 2.12477 0.00000 0.00001 0.00000 0.00001 2.12478 A68 2.15760 -0.00000 -0.00002 0.00001 -0.00001 2.15758 A69 2.10625 0.00000 0.00000 0.00000 0.00001 2.10626 A70 2.09993 0.00000 0.00001 0.00000 0.00001 2.09994 A71 2.07693 -0.00000 -0.00001 -0.00000 -0.00001 2.07691 A72 2.10578 -0.00000 0.00001 -0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00001 2.07705 A74 2.10036 -0.00000 -0.00001 0.00000 -0.00001 2.10035 A75 2.08679 0.00000 0.00001 -0.00000 0.00000 2.08679 A76 2.10242 -0.00000 -0.00001 -0.00000 -0.00001 2.10241 A77 2.09395 0.00000 0.00001 0.00000 0.00001 2.09396 A78 2.08707 0.00000 0.00000 0.00000 0.00000 2.08708 A79 2.10316 -0.00000 -0.00000 -0.00001 -0.00001 2.10315 A80 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A81 2.10058 -0.00000 -0.00001 -0.00000 -0.00001 2.10057 A82 2.09099 0.00000 0.00001 0.00000 0.00001 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14180 -0.00000 -0.00004 0.00001 -0.00003 3.14177 A85 3.14164 -0.00000 0.00022 -0.00022 0.00000 3.14164 D1 0.00621 0.00000 0.00001 -0.00002 -0.00001 0.00621 D2 -3.13855 -0.00000 -0.00002 -0.00001 -0.00003 -3.13858 D3 -0.00612 0.00000 0.00000 0.00002 0.00002 -0.00609 D4 3.12659 0.00000 0.00004 -0.00000 0.00004 3.12663 D5 -2.90112 0.00000 0.00027 -0.00006 0.00021 -2.90091 D6 -0.82227 0.00000 0.00028 -0.00004 0.00024 -0.82203 D7 1.29976 0.00000 0.00026 -0.00006 0.00020 1.29996 D8 3.02906 -0.00000 0.00014 -0.00011 0.00003 3.02909 D9 0.01399 -0.00000 0.00009 -0.00015 -0.00006 0.01393 D10 -1.01961 -0.00000 -0.00008 -0.00001 -0.00009 -1.01970 D11 1.05781 0.00000 -0.00002 -0.00002 -0.00004 1.05777 D12 3.12707 -0.00000 -0.00003 -0.00002 -0.00004 3.12703 D13 1.96692 -0.00000 -0.00002 0.00004 0.00002 1.96694 D14 -2.23884 0.00000 0.00003 0.00003 0.00007 -2.23878 D15 -0.16958 0.00000 0.00003 0.00003 0.00006 -0.16952 D16 -0.01979 0.00000 -0.00010 0.00016 0.00005 -0.01974 D17 3.12909 0.00000 -0.00005 0.00005 -0.00001 3.12908 D18 -3.01919 0.00000 -0.00016 0.00011 -0.00005 -3.01923 D19 0.12970 -0.00000 -0.00011 0.00000 -0.00010 0.12959 D20 -0.00439 -0.00000 -0.00003 0.00001 -0.00001 -0.00441 D21 3.14051 0.00000 0.00001 0.00000 0.00001 3.14052 D22 -0.00053 0.00000 0.00003 0.00000 0.00003 -0.00050 D23 -3.13486 -0.00000 -0.00002 0.00000 -0.00002 -3.13488 D24 -0.00405 0.00000 -0.00006 0.00010 0.00004 -0.00400 D25 3.13235 0.00000 -0.00002 0.00004 0.00002 3.13237 D26 0.01598 -0.00000 0.00006 -0.00009 -0.00002 0.01596 D27 -3.13332 0.00000 0.00001 0.00003 0.00004 -3.13328 D28 -0.00731 -0.00000 -0.00000 -0.00001 -0.00001 -0.00733 D29 3.13958 0.00000 -0.00004 0.00005 0.00002 3.13960 D30 -0.92980 0.00000 0.00001 0.00008 0.00009 -0.92971 D31 1.22373 0.00000 0.00003 0.00007 0.00010 1.22384 D32 -3.00998 0.00000 0.00003 0.00008 0.00010 -3.00987 D33 -2.99585 -0.00000 -0.00005 0.00009 0.00004 -2.99581 D34 -0.84232 -0.00000 -0.00002 0.00008 0.00005 -0.84226 D35 1.20716 -0.00000 -0.00003 0.00008 0.00005 1.20721 D36 1.16414 0.00000 0.00003 0.00005 0.00008 1.16423 D37 -2.96551 0.00000 0.00006 0.00004 0.00010 -2.96541 D38 -0.91603 0.00000 0.00005 0.00004 0.00010 -0.91594 D39 1.29047 -0.00000 -0.00006 -0.00003 -0.00009 1.29038 D40 -0.78993 -0.00000 -0.00009 -0.00002 -0.00011 -0.79005 D41 -2.90127 -0.00000 -0.00010 -0.00002 -0.00012 -2.90138 D42 -2.94496 0.00000 -0.00003 -0.00003 -0.00006 -2.94502 D43 1.25782 -0.00000 -0.00006 -0.00002 -0.00008 1.25774 D44 -0.85351 0.00000 -0.00007 -0.00002 -0.00009 -0.85360 D45 -0.83209 0.00000 -0.00008 0.00001 -0.00007 -0.83217 D46 -2.91250 -0.00000 -0.00012 0.00003 -0.00009 -2.91259 D47 1.25935 -0.00000 -0.00012 0.00003 -0.00010 1.25926 D48 -3.04288 -0.00000 -0.00009 0.00002 -0.00006 -3.04295 D49 0.09991 -0.00000 -0.00012 0.00001 -0.00011 0.09980 D50 1.18193 -0.00000 -0.00011 0.00004 -0.00007 1.18186 D51 -1.95846 -0.00000 -0.00015 0.00003 -0.00012 -1.95858 D52 -0.93690 0.00000 -0.00005 -0.00001 -0.00006 -0.93696 D53 2.20589 0.00000 -0.00009 -0.00002 -0.00010 2.20579 D54 1.10579 0.00000 0.00005 -0.00000 0.00004 1.10583 D55 -0.99542 0.00000 0.00006 -0.00000 0.00005 -0.99536 D56 -3.08763 0.00000 0.00006 -0.00000 0.00005 -3.08758 D57 -1.06353 -0.00000 0.00002 -0.00000 0.00002 -1.06351 D58 3.11846 -0.00000 0.00003 -0.00000 0.00003 3.11849 D59 1.02624 -0.00000 0.00003 -0.00001 0.00003 1.02627 D60 -3.12926 0.00000 0.00004 0.00000 0.00005 -3.12921 D61 1.05273 0.00000 0.00005 0.00001 0.00006 1.05278 D62 -1.03949 0.00000 0.00005 0.00000 0.00006 -1.03943 D63 1.86178 0.00000 0.00009 -0.00001 0.00009 1.86187 D64 -1.28335 0.00000 0.00006 0.00001 0.00006 -1.28328 D65 -2.25655 0.00000 0.00010 -0.00001 0.00009 -2.25646 D66 0.88150 -0.00000 0.00007 0.00000 0.00007 0.88157 D67 -0.17308 0.00000 0.00009 -0.00002 0.00007 -0.17301 D68 2.96497 -0.00000 0.00005 -0.00000 0.00005 2.96502 D69 0.00757 -0.00000 -0.00003 0.00001 -0.00003 0.00754 D70 3.14039 -0.00000 -0.00003 0.00001 -0.00002 3.14037 D71 -3.13517 0.00000 0.00000 0.00001 0.00002 -3.13516 D72 -0.00235 0.00000 0.00001 0.00001 0.00002 -0.00233 D73 3.14052 0.00000 0.00003 -0.00000 0.00003 3.14054 D74 0.00769 0.00000 0.00002 -0.00000 0.00002 0.00771 D75 0.00006 -0.00000 -0.00001 -0.00001 -0.00002 0.00004 D76 -3.13276 -0.00000 -0.00001 -0.00001 -0.00002 -3.13279 D77 3.13596 -0.00000 -0.00000 -0.00001 -0.00001 3.13595 D78 -0.00404 -0.00000 -0.00000 -0.00001 -0.00001 -0.00405 D79 0.00301 -0.00000 -0.00000 -0.00001 -0.00001 0.00300 D80 -3.13698 -0.00000 -0.00001 -0.00001 -0.00001 -3.13699 D81 0.00138 0.00000 0.00001 -0.00000 0.00001 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13406 0.00000 0.00001 0.00000 0.00001 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00001 -0.00696 D85 0.00515 -0.00000 -0.00002 -0.00002 -0.00003 0.00512 D86 -3.12662 -0.00000 -0.00006 0.00001 -0.00005 -3.12667 D87 3.13887 0.00000 0.00004 -0.00002 0.00002 3.13889 D88 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95653 -0.00000 -0.00040 -0.00011 -0.00050 -2.95703 D90 0.18513 -0.00000 -0.00039 -0.00011 -0.00051 0.18463 D91 0.19324 -0.00000 -0.00045 -0.00010 -0.00056 0.19268 D92 -2.94829 -0.00000 -0.00045 -0.00011 -0.00056 -2.94885 D93 3.14106 -0.00000 -0.00001 -0.00000 -0.00001 3.14106 D94 -0.00142 0.00000 0.00001 -0.00000 0.00000 -0.00142 D95 -0.00214 -0.00000 -0.00000 -0.00000 -0.00001 -0.00215 D96 3.13856 0.00000 0.00001 -0.00000 0.00000 3.13856 D97 3.14002 0.00000 0.00000 0.00001 0.00001 3.14003 D98 -0.00067 -0.00000 -0.00001 0.00001 -0.00000 -0.00068 D99 -0.00212 0.00000 0.00001 0.00000 0.00002 -0.00211 D100 3.14037 0.00000 0.00000 0.00000 0.00001 3.14037 D101 -3.13348 -0.00000 -0.00002 -0.00001 -0.00002 -3.13351 D102 0.02105 -0.00000 -0.00004 -0.00001 -0.00005 0.02100 D103 0.00804 -0.00000 -0.00002 0.00000 -0.00002 0.00802 D104 -3.12061 -0.00000 -0.00004 -0.00000 -0.00005 -3.12065 D105 3.13520 0.00000 0.00001 0.00000 0.00002 3.13522 D106 -0.00348 -0.00000 0.00001 0.00000 0.00001 -0.00346 D107 -0.00632 0.00000 0.00002 -0.00000 0.00001 -0.00631 D108 3.13818 -0.00000 0.00001 -0.00000 0.00001 3.13819 D109 -0.00445 0.00000 0.00002 -0.00000 0.00001 -0.00443 D110 -3.13948 -0.00000 -0.00001 -0.00000 -0.00001 -3.13948 D111 3.12437 0.00000 0.00004 0.00000 0.00004 3.12442 D112 -0.01066 -0.00000 0.00002 0.00000 0.00002 -0.01064 D113 0.00105 -0.00000 -0.00001 0.00000 -0.00000 0.00104 D114 -3.13881 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00094 -0.00000 -0.00001 0.00000 -0.00001 -0.00095 D118 -3.13940 -0.00000 -0.00002 0.00000 -0.00002 -3.13941 D119 3.13412 0.00000 0.00002 0.00000 0.00002 3.13414 D120 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14109 0.00000 0.00001 -0.00000 0.00001 3.14110 D123 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00223 0.00000 0.00001 0.00000 0.00001 -0.00222 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001728 0.000006 NO RMS Displacement 0.000297 0.000004 NO Predicted change in Energy=-3.230924D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758466 -1.549648 2.613202 2 9 0 -3.555821 -0.925634 1.739915 3 9 0 -6.938346 -0.987214 -1.492546 4 8 0 -0.783381 0.307656 -1.221027 5 7 0 -2.204918 2.004758 0.784940 6 7 0 1.569479 -1.036523 0.238557 7 7 0 -1.995617 2.742783 -0.324790 8 7 0 -3.830953 3.466252 0.764907 9 7 0 8.697615 0.778823 -1.731776 10 6 0 -1.506813 -0.179112 -0.116143 11 6 0 -0.867423 -1.537316 0.291575 12 6 0 -1.388678 0.834306 1.047676 13 6 0 -2.976217 -0.397434 -0.489827 14 6 0 -0.783737 -2.490996 -0.902872 15 6 0 0.499032 -1.348800 0.899841 16 6 0 -3.934700 -0.765082 0.452729 17 6 0 -3.419988 -0.236877 -1.803110 18 6 0 2.669538 -0.932262 1.066382 19 6 0 -5.270013 -0.969407 0.152053 20 6 0 -4.751618 -0.432839 -2.158594 21 6 0 -3.307831 2.438548 1.413211 22 6 0 2.416809 -1.173080 2.389486 23 6 0 -5.651477 -0.795842 -1.169765 24 6 0 3.974366 -0.574130 0.479089 25 6 0 -2.994524 3.608097 -0.292352 26 6 0 5.158529 -0.666577 1.222807 27 6 0 4.034919 -0.132124 -0.848855 28 6 0 6.375894 -0.317450 0.660236 29 6 0 5.247800 0.218015 -1.422859 30 6 0 6.421631 0.126995 -0.666813 31 6 0 7.682354 0.488040 -1.256590 32 1 0 -1.519057 -1.968817 1.058495 33 1 0 -0.344510 1.144849 1.133196 34 1 0 -1.720146 0.407445 1.994109 35 1 0 -0.126020 -2.073362 -1.665872 36 1 0 -1.774002 -2.651369 -1.335157 37 1 0 -0.383358 -3.455000 -0.582104 38 1 0 -1.027291 1.242252 -1.341226 39 1 0 -2.694796 0.040648 -2.558983 40 1 0 -5.980320 -1.250553 0.919272 41 1 0 -5.092937 -0.309223 -3.179160 42 1 0 -3.675934 1.985495 2.323270 43 1 0 3.096183 -1.142757 3.228405 44 1 0 -3.115996 4.364844 -1.053986 45 1 0 5.135729 -1.024925 2.246130 46 1 0 3.118157 -0.064674 -1.422480 47 1 0 7.290012 -0.392204 1.238217 48 1 0 5.291509 0.562241 -2.450034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741534 4.679110 0.000000 4 O 4.530803 4.239647 6.295555 0.000000 5 N 4.975739 3.365132 6.045178 2.987445 0.000000 6 N 2.561245 5.341823 8.682294 3.077849 4.877909 7 N 5.885723 4.489380 6.301358 2.864019 1.349070 8 N 7.045439 4.507216 5.880930 4.817505 2.186402 9 N 9.345090 12.849300 15.737198 9.506427 11.256199 10 C 3.802522 2.863683 5.661190 1.407504 2.463450 11 C 2.834364 3.114375 6.351520 2.387247 3.818192 12 C 3.569921 2.876299 6.369418 2.406400 1.450943 13 C 4.990415 2.363617 4.129377 2.416679 2.826740 14 C 3.953138 4.137527 6.363041 2.816678 5.008020 15 C 1.744492 4.162527 7.821052 2.981025 4.309397 16 C 5.225801 1.351360 3.585432 3.725995 3.282457 17 C 6.219859 3.611906 3.610859 2.754457 3.633088 18 C 2.534959 6.261692 9.942966 4.323458 5.697861 19 C 6.537315 2.337023 2.342724 4.862727 4.317524 20 C 7.374166 4.107451 2.352177 4.144185 4.592597 21 C 5.820692 3.389094 5.775804 4.225253 1.341386 22 C 1.715213 6.012943 10.130333 5.046742 5.833831 23 C 7.481072 3.588155 1.340464 4.991863 4.852113 24 C 3.980965 7.643098 11.097083 5.128751 6.702817 25 C 7.009244 4.999988 6.173418 4.079767 2.086799 26 C 4.698252 8.733523 12.402030 6.498289 7.845261 27 C 4.972963 8.059201 11.025338 4.852621 6.794933 28 C 6.073540 10.008724 13.503779 7.428669 8.890362 29 C 6.290353 9.424161 12.245799 6.035223 7.975577 30 C 6.755817 10.317457 13.431764 7.228554 8.947118 31 C 8.189486 11.716402 14.696833 8.467731 10.209134 32 H 2.789253 2.387670 6.069600 3.304507 4.041600 33 H 3.266081 3.868789 7.410728 2.536901 2.078904 34 H 3.218230 2.282853 6.428954 3.350312 2.061189 35 H 4.400803 4.967917 6.900547 2.509832 5.192240 36 H 4.818373 3.950836 5.428134 3.122529 5.134201 37 H 3.891543 4.674824 7.063055 3.837424 5.915728 38 H 5.159567 4.537249 6.319335 0.973350 2.547313 39 H 6.419155 4.489498 4.494609 2.348388 3.908904 40 H 6.954861 2.580159 2.608453 5.832415 4.986858 41 H 8.326405 5.190374 2.590342 4.773583 5.423030 42 H 5.678485 2.971431 5.834448 4.872786 2.128548 43 H 2.451317 6.819964 11.090687 6.078829 6.631670 44 H 7.964982 5.999041 6.591451 4.682924 3.127574 45 H 4.423856 8.706845 12.639715 6.988048 8.074599 46 H 4.905101 7.435320 10.098973 3.924438 6.122939 47 H 6.774316 10.870526 14.500251 8.468610 9.803294 48 H 7.116524 9.901752 12.364747 6.203190 8.291099 6 7 8 9 10 6 N 0.000000 7 N 5.225938 0.000000 8 N 7.051006 2.253731 0.000000 9 N 7.614987 10.962754 13.054529 0.000000 10 C 3.213181 2.969838 4.412091 10.375850 0.000000 11 C 2.488391 4.469002 5.834573 10.047308 1.555561 12 C 3.592404 2.427822 3.601639 10.462397 1.547723 13 C 4.647831 3.293901 4.151265 11.798491 1.531814 14 C 2.992654 5.403266 6.896072 10.063540 2.546879 15 C 1.296406 4.946115 6.477013 8.869552 2.534523 16 C 5.515028 4.082855 4.244102 12.912440 2.561565 17 C 5.450010 3.618376 4.525126 12.160306 2.551359 18 C 1.380686 6.099589 7.854565 6.862595 4.405395 19 C 6.840368 4.972867 4.703355 14.202104 3.854630 20 C 6.787270 4.587260 4.959575 13.510447 3.842492 21 C 6.102793 2.198889 1.322925 12.521037 3.526292 22 C 2.315839 6.493903 7.949666 7.761652 4.760353 23 C 7.360945 5.157632 5.022221 14.446172 4.320731 24 C 2.460720 6.876687 8.793712 5.387717 5.527536 25 C 6.533336 1.321981 1.355555 12.115397 4.072749 26 C 3.739905 8.074689 9.904582 4.831550 6.815951 27 C 2.842323 6.701276 8.799118 4.832195 5.590158 28 C 4.878166 8.967580 10.886095 3.509120 7.922055 29 C 4.226608 7.749019 9.887422 3.508727 6.891299 30 C 5.071179 8.820963 10.877313 2.595984 7.953437 31 C 6.475106 9.980743 12.062853 1.158064 9.283668 32 H 3.328742 4.933534 5.913630 10.941459 2.140786 33 H 3.036794 2.721262 4.204739 9.492211 2.159784 34 H 3.998580 3.302572 3.914427 11.070226 2.200619 35 H 2.752563 5.337523 7.093837 9.273395 2.810059 36 H 4.032761 5.492435 6.787238 11.026255 2.769376 37 H 3.214978 6.409221 7.848826 10.085191 3.494383 38 H 3.798914 2.054846 4.152408 9.743772 1.936762 39 H 5.212540 3.575193 4.906511 11.446231 2.725265 40 H 7.583445 5.776875 5.185736 15.052847 4.715118 41 H 7.523134 5.201497 5.603791 13.908922 4.717975 42 H 6.402575 3.226325 2.155265 13.076856 3.916803 43 H 3.358765 7.324551 8.677384 7.724759 5.770804 44 H 7.266300 2.101918 2.151047 12.364480 4.910861 45 H 4.092508 8.465303 10.137360 5.635981 7.100640 46 H 2.470211 5.936112 8.095815 5.651328 4.807282 47 H 5.842856 9.924416 11.780813 3.489056 8.903023 48 H 4.861901 7.897698 10.098932 3.487745 7.225914 11 12 13 14 15 11 C 0.000000 12 C 2.543224 0.000000 13 C 2.521296 2.530095 0.000000 14 C 1.530756 3.902336 3.059506 0.000000 15 C 1.507556 2.889854 3.861817 2.489956 0.000000 16 C 3.167098 3.065002 1.393652 3.839922 4.494288 17 C 3.548864 3.660688 1.395501 3.583476 4.888868 18 C 3.671036 4.426086 5.880679 4.269979 2.216379 19 C 4.441260 4.372675 2.449625 4.853327 5.829667 20 C 4.723364 4.816139 2.436819 4.642944 6.145107 21 C 4.798037 2.527915 3.431373 6.002974 5.394420 22 C 3.914087 4.506860 6.162532 4.777030 2.434705 23 C 5.056924 5.074040 2.788917 5.161364 6.512895 24 C 4.940223 5.573977 7.020016 5.312601 3.585399 25 C 5.598285 3.473950 4.010438 6.516076 6.180379 26 C 6.159340 6.719319 8.317431 6.569440 4.720238 27 C 5.225715 5.826339 7.025334 5.365318 4.128042 28 C 7.354564 7.859085 9.422899 7.643816 5.971482 29 C 6.589113 7.108178 8.299625 6.632387 5.513677 30 C 7.537820 8.027496 9.414133 7.669871 6.301551 31 C 8.921746 9.365530 10.722739 8.981896 7.721676 32 H 1.094983 2.806175 2.643834 2.158779 2.117139 33 H 2.859331 1.092720 3.455246 4.190211 2.642784 34 H 2.721738 1.089871 2.897496 4.203608 3.034234 35 H 2.160699 4.172791 3.509336 1.090494 2.738350 36 H 2.170082 4.239847 2.690748 1.092344 3.443630 37 H 2.162208 4.697340 4.010005 1.092016 2.722288 38 H 3.227630 2.450280 2.685473 3.766778 3.750412 39 H 3.735632 3.917120 2.133664 3.578278 4.908622 40 H 5.159259 5.044433 3.426077 5.644766 6.480126 41 H 5.604390 5.735446 3.423565 5.339553 6.999221 42 H 4.942238 2.860754 3.752529 6.229909 5.529377 43 H 4.948820 5.364544 7.159246 5.825717 3.494260 44 H 6.457717 4.457052 4.797615 7.243260 7.037869 45 H 6.334087 6.889188 8.583873 6.863356 4.839044 46 H 4.581648 5.217413 6.174299 4.624047 3.728534 47 H 8.291631 8.767000 10.410650 8.612468 6.866366 48 H 7.060949 7.545389 8.550947 6.973133 6.151551 16 17 18 19 20 16 C 0.000000 17 C 2.373339 0.000000 18 C 6.634794 6.767560 0.000000 19 C 1.383913 2.789599 7.992112 0.000000 20 C 2.756220 1.392124 8.107000 2.428113 0.000000 21 C 3.402754 4.185117 6.871070 4.129750 4.804912 22 C 6.652756 7.247243 1.368382 8.008423 8.521698 23 C 2.362362 2.386025 8.617323 1.386666 1.385389 24 C 7.911415 7.745878 1.475041 9.258603 9.117024 25 C 4.534729 4.152979 7.385297 5.131168 4.785332 26 C 9.126311 9.106688 2.508014 10.487742 10.473754 27 C 8.099975 7.516462 2.484475 9.395990 8.888705 28 C 10.322392 10.101181 3.778891 11.675207 11.479574 29 C 9.423514 8.688041 3.763893 10.701155 10.047550 30 C 10.454797 9.913679 4.266637 11.771456 11.286289 31 C 11.808812 11.139397 5.704540 13.110005 12.500611 32 H 2.766091 3.847328 4.314956 3.986242 4.812311 33 H 4.123147 4.470976 3.661058 5.449156 5.722550 34 H 2.941925 4.209927 4.682395 4.229710 5.209688 35 H 4.550397 3.773822 4.072157 5.566348 4.932570 36 H 3.379827 2.959395 5.335519 4.154863 3.803436 37 H 4.573682 4.590021 4.289742 5.531416 5.540801 38 H 3.962410 2.850642 4.918499 5.012186 4.164689 39 H 3.355141 1.083636 6.547206 3.873199 2.148259 40 H 2.153579 3.872235 8.656962 1.082683 3.413448 41 H 3.839262 2.167373 8.869545 3.400615 1.083205 42 H 3.336399 4.693768 7.096343 3.998339 5.205050 43 H 7.568378 8.282345 2.213747 8.915561 9.545246 44 H 5.408938 4.672199 8.125743 5.877802 5.187791 45 H 9.249675 9.498297 2.735414 10.614505 10.840286 46 H 7.331424 6.551478 2.673649 8.582488 7.912697 47 H 11.258339 11.134536 4.655101 12.620109 12.511628 48 H 9.762723 8.771959 4.633945 10.984651 10.096510 21 22 23 24 25 21 C 0.000000 22 C 6.838748 0.000000 23 C 4.756650 8.826541 0.000000 24 C 7.935944 2.536600 9.768558 0.000000 25 C 2.091638 7.702884 5.217656 8.164040 0.000000 26 C 9.019829 3.022369 11.072369 1.401395 9.329567 27 C 8.101931 3.766792 9.714411 1.400882 7.981981 28 C 10.096387 4.404175 12.175197 2.421990 10.204022 29 C 9.282935 4.948093 10.949256 2.422093 8.983685 30 C 10.214314 5.202860 12.118768 2.791733 10.046007 31 C 11.476780 6.616581 13.395781 4.229653 11.165134 32 H 4.769738 4.230341 4.839205 5.697241 5.924842 33 H 3.245510 3.817846 6.101951 4.694192 3.888746 34 H 2.642644 4.446210 5.187809 5.973796 4.134745 35 H 6.321551 4.870566 5.692878 4.864331 6.511055 36 H 5.984431 5.798379 4.301762 6.375746 6.462045 37 H 6.875153 4.677439 5.930392 5.330600 7.535879 38 H 3.770797 5.622621 5.056316 5.623998 3.250748 39 H 4.680177 7.217270 3.372181 7.354288 4.237233 40 H 4.582100 8.525216 2.163094 9.987345 5.830051 41 H 5.641517 9.388949 2.141596 9.781050 5.299282 42 H 1.081186 6.863126 4.882612 8.275250 3.152560 43 H 7.558576 1.079932 9.797235 2.941646 8.488996 44 H 3.135997 8.552078 5.751065 8.775934 1.080514 45 H 9.164230 2.726724 11.317448 2.162040 9.695864 46 H 7.456580 4.031319 8.803690 2.146765 7.220201 47 H 10.970782 5.067868 13.169793 3.406301 11.140768 48 H 9.612172 5.890347 11.101010 3.406753 9.087968 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385768 2.791391 0.000000 29 C 2.791061 1.386779 2.428704 0.000000 30 C 2.407456 2.407629 1.400243 1.399203 0.000000 31 C 3.721591 3.722181 2.455580 2.455119 1.437919 32 H 6.805365 6.152892 8.075635 7.531912 8.391880 33 H 5.794199 4.973790 6.893899 6.218229 7.075078 34 H 7.004614 6.441612 8.237145 7.762978 8.570163 35 H 6.184656 4.663618 7.125229 5.846999 6.979357 36 H 7.651311 6.350326 8.709166 7.585958 8.679538 37 H 6.461077 5.534784 7.554807 6.775533 7.690626 38 H 6.962921 5.268521 7.825961 6.358655 7.562081 39 H 8.745103 6.945751 9.631667 8.025401 9.311123 40 H 11.158276 10.231430 12.394103 11.563431 12.578620 41 H 11.162329 9.422284 12.094425 10.502067 11.793534 42 H 9.289362 8.602554 10.445500 9.838216 10.693710 43 H 2.915895 4.304260 4.246543 5.302396 5.276703 44 H 9.948204 8.449875 10.721866 9.342663 10.443927 45 H 1.084492 3.404087 2.133915 3.875428 3.386104 46 H 3.394547 1.083534 3.874848 2.148323 3.394217 47 H 2.149125 3.875454 1.084095 3.409446 2.157033 48 H 3.875234 2.150566 3.409329 1.084201 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400775 3.328672 0.000000 34 H 9.948897 2.561724 1.782501 0.000000 35 H 8.227940 3.061642 4.270761 4.700117 0.000000 36 H 9.964172 2.502087 4.748419 4.521422 1.777444 37 H 9.003233 2.487994 4.909417 4.831393 1.774739 38 H 8.742649 4.038744 2.568743 3.507337 3.451229 39 H 10.468124 4.301913 4.513900 4.670667 3.444604 40 H 13.943663 4.520857 6.127485 4.696095 6.452349 41 H 12.943723 5.786587 6.577104 6.217077 5.483839 42 H 12.002852 4.678499 3.636116 2.534501 6.707418 43 H 6.618734 5.166365 4.632646 5.208036 5.933175 44 H 11.474974 6.864987 4.778417 5.186549 7.124946 45 H 4.587310 6.825510 5.998297 7.008439 6.639954 46 H 4.600533 5.593277 4.470402 5.941814 3.823448 47 H 2.674476 8.950850 7.788420 9.077101 8.139874 48 H 2.673191 8.068447 6.704005 8.302872 6.075437 36 37 38 39 40 36 H 0.000000 37 H 1.773923 0.000000 38 H 3.964581 4.801572 0.000000 39 H 3.097188 4.633612 2.389008 0.000000 40 H 4.973715 6.199975 5.988023 4.955817 0.000000 41 H 4.461091 6.230630 4.723829 2.501621 4.297754 42 H 6.204993 6.991512 4.582166 5.346163 4.213480 43 H 6.842566 5.654524 6.600972 8.272228 9.366249 44 H 7.148934 8.296984 3.767729 4.597945 6.605361 45 H 7.950806 6.660667 7.482782 9.248875 11.197232 46 H 5.534604 4.945821 4.347344 5.923948 9.469551 47 H 9.689294 8.460194 8.860163 10.691234 13.301887 48 H 7.841664 7.199410 6.451287 8.004061 11.903469 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.431364 7.514439 0.000000 44 H 5.501960 4.169016 9.341505 0.000000 45 H 11.600501 9.312034 2.266825 10.393813 0.000000 46 H 8.400464 8.024556 4.774251 7.656441 4.295507 47 H 13.147530 11.273099 4.702380 11.669135 2.461130 48 H 10.446425 10.257929 6.322274 9.332464 4.959569 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484421 4.302113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894046 0.0617290 0.0598150 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5864720441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000003 -0.000025 0.000012 Rot= 1.000000 -0.000010 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3144. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 5 cycles NFock= 5 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 -0.000002091 -0.000003582 -0.000008927 2 9 0.000000448 -0.000001955 -0.000001303 3 9 -0.000000683 0.000001125 0.000001572 4 8 0.000003059 0.000000839 -0.000000318 5 7 0.000002485 0.000002839 0.000006969 6 7 0.000006405 0.000003118 -0.000001329 7 7 0.000001830 -0.000002389 0.000000182 8 7 0.000002950 -0.000002123 0.000000394 9 7 -0.000000730 0.000003026 -0.000001533 10 6 0.000001961 -0.000003913 0.000002983 11 6 -0.000002198 0.000003787 -0.000002385 12 6 -0.000001643 0.000000571 0.000002811 13 6 -0.000003394 0.000000389 -0.000008188 14 6 0.000000168 -0.000001960 -0.000005071 15 6 -0.000000982 -0.000003246 0.000008094 16 6 -0.000004357 -0.000003637 0.000005441 17 6 0.000001536 0.000001992 0.000002796 18 6 -0.000007677 -0.000003131 -0.000007315 19 6 0.000003674 -0.000000098 0.000002434 20 6 -0.000005337 0.000001058 0.000002241 21 6 0.000000991 -0.000008634 0.000005053 22 6 0.000004717 -0.000002029 0.000002612 23 6 0.000001816 0.000002244 -0.000004842 24 6 0.000001814 -0.000000437 -0.000001805 25 6 -0.000006121 0.000005359 0.000009922 26 6 0.000003922 -0.000000158 -0.000001947 27 6 -0.000001873 0.000001672 -0.000004008 28 6 -0.000003136 -0.000002006 0.000001811 29 6 0.000000769 0.000001397 0.000001958 30 6 0.000001638 0.000003051 -0.000005821 31 6 -0.000001559 0.000001196 -0.000000110 32 1 0.000000662 -0.000000962 -0.000001592 33 1 0.000000289 -0.000001819 0.000001328 34 1 0.000000941 -0.000002612 0.000000678 35 1 -0.000000027 0.000002597 -0.000001782 36 1 0.000000037 0.000002056 -0.000002455 37 1 -0.000000354 0.000001315 -0.000003828 38 1 -0.000000729 0.000002350 0.000001862 39 1 -0.000000081 0.000002808 0.000001999 40 1 -0.000000090 -0.000001736 0.000000387 41 1 -0.000000755 0.000003640 0.000000930 42 1 -0.000000320 -0.000001688 0.000004026 43 1 0.000001151 -0.000003291 -0.000002759 44 1 0.000000228 0.000000809 0.000005569 45 1 0.000000506 -0.000002261 -0.000002686 46 1 0.000000391 0.000001849 -0.000000397 47 1 0.000000901 -0.000000965 -0.000002215 48 1 -0.000001152 0.000003540 -0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009922 RMS 0.000003144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005823 RMS 0.000001219 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.56D-09 DEPred=-3.23D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.26D-03 DXMaxT set to 1.65D-01 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00288 0.00441 0.00514 0.00743 Eigenvalues --- 0.00910 0.00986 0.01343 0.01412 0.01526 Eigenvalues --- 0.01752 0.01779 0.01800 0.02035 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02176 0.02183 Eigenvalues --- 0.02185 0.02196 0.02204 0.02209 0.02213 Eigenvalues --- 0.02237 0.02252 0.02273 0.02281 0.02294 Eigenvalues --- 0.02415 0.02498 0.02524 0.02642 0.02799 Eigenvalues --- 0.03971 0.04663 0.04899 0.05135 0.05518 Eigenvalues --- 0.05644 0.05713 0.05815 0.06693 0.07092 Eigenvalues --- 0.07490 0.07885 0.08518 0.09259 0.12410 Eigenvalues --- 0.14781 0.15847 0.15937 0.15965 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16013 0.16082 0.16139 0.16319 0.17078 Eigenvalues --- 0.17413 0.19299 0.20335 0.22006 0.22247 Eigenvalues --- 0.22687 0.23058 0.23560 0.23897 0.24171 Eigenvalues --- 0.24262 0.24618 0.24839 0.24971 0.25009 Eigenvalues --- 0.25183 0.25501 0.25827 0.26020 0.27172 Eigenvalues --- 0.28334 0.29074 0.29347 0.30295 0.31555 Eigenvalues --- 0.31664 0.33042 0.33526 0.34054 0.34489 Eigenvalues --- 0.34524 0.34570 0.34624 0.34883 0.35309 Eigenvalues --- 0.35467 0.35478 0.35502 0.35555 0.35604 Eigenvalues --- 0.35677 0.35836 0.35896 0.36100 0.36288 Eigenvalues --- 0.37130 0.39634 0.39995 0.41894 0.42595 Eigenvalues --- 0.43048 0.43813 0.45055 0.45811 0.46620 Eigenvalues --- 0.46718 0.47184 0.47426 0.47576 0.47827 Eigenvalues --- 0.48375 0.49312 0.49461 0.52125 0.52882 Eigenvalues --- 0.53281 0.53809 0.54917 0.56742 0.61792 Eigenvalues --- 0.63697 0.66391 1.29815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.03630994D-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: 1.40423 -0.40423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015693 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 3.29661 -0.00001 -0.00000 -0.00001 -0.00002 3.29659 R2 3.24128 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00001 2.65980 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54937 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00001 2.53485 R10 2.44985 0.00000 -0.00000 0.00001 0.00000 2.44985 R11 2.60912 -0.00001 -0.00000 -0.00001 -0.00001 2.60911 R12 2.49818 0.00000 0.00000 0.00000 0.00001 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56163 -0.00000 -0.00000 -0.00000 -0.00001 2.56162 R15 2.18842 0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93958 -0.00000 -0.00000 -0.00001 -0.00002 2.93957 R17 2.92477 0.00000 -0.00001 0.00001 0.00000 2.92478 R18 2.89471 0.00001 0.00000 0.00001 0.00002 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63362 0.00000 -0.00000 0.00001 0.00001 2.63363 R25 2.63711 -0.00000 -0.00000 -0.00000 -0.00000 2.63711 R26 2.06074 -0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61522 -0.00000 0.00000 -0.00001 -0.00000 2.61521 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58587 0.00000 0.00000 0.00000 0.00001 2.58587 R33 2.78742 0.00000 0.00000 0.00000 0.00001 2.78743 R34 2.62042 0.00000 -0.00000 0.00001 0.00000 2.62042 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61801 -0.00000 0.00000 -0.00001 -0.00000 2.61800 R37 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04078 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64825 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 -0.00000 0.00000 2.64728 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00001 2.61872 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R48 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56120 0.00000 0.00000 0.00000 0.00000 1.56120 A2 1.87571 -0.00000 0.00001 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09785 A4 1.91339 0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26348 -0.00000 0.00001 -0.00001 -0.00001 2.26348 A6 1.95005 -0.00000 0.00000 -0.00000 0.00000 1.95005 A7 1.79330 -0.00000 -0.00000 0.00000 0.00000 1.79330 A8 1.79211 0.00000 -0.00000 0.00001 0.00001 1.79212 A9 1.87177 -0.00000 0.00000 -0.00001 -0.00001 1.87176 A10 1.90139 -0.00000 0.00001 -0.00001 0.00001 1.90139 A11 1.92926 0.00000 -0.00001 0.00002 0.00001 1.92927 A12 1.92116 -0.00000 0.00000 -0.00001 -0.00001 1.92116 A13 1.91111 -0.00000 0.00000 -0.00000 0.00000 1.91111 A14 1.92835 0.00000 -0.00002 0.00001 -0.00000 1.92834 A15 1.94113 0.00000 -0.00000 0.00000 -0.00000 1.94112 A16 1.94887 -0.00000 0.00001 -0.00001 -0.00000 1.94887 A17 1.85776 -0.00000 0.00001 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91085 0.00000 -0.00001 0.00001 0.00000 1.91085 A20 1.88188 0.00000 -0.00001 0.00001 -0.00000 1.88188 A21 1.92740 0.00000 0.00000 0.00001 0.00001 1.92741 A22 1.89915 -0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87769 -0.00000 -0.00000 0.00000 -0.00000 1.87769 A24 1.89428 -0.00000 0.00002 -0.00001 0.00001 1.89429 A25 1.95339 -0.00000 -0.00001 0.00000 -0.00001 1.95337 A26 1.91130 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13216 -0.00000 -0.00000 -0.00001 -0.00001 2.13215 A28 2.11557 0.00000 -0.00000 0.00001 0.00001 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91807 -0.00000 0.00000 -0.00001 -0.00001 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00001 -0.00000 0.00000 1.91859 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89549 0.00000 -0.00000 0.00000 0.00000 1.89549 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11376 0.00000 -0.00001 0.00001 -0.00000 2.11376 A38 2.18063 -0.00000 0.00001 -0.00001 -0.00000 2.18063 A39 2.07456 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06359 -0.00000 -0.00000 -0.00000 -0.00001 2.06359 A44 2.09217 0.00000 0.00000 0.00000 0.00001 2.09218 A45 2.00346 0.00000 -0.00000 0.00000 0.00000 2.00346 A46 2.07649 0.00000 -0.00000 0.00000 -0.00000 2.07649 A47 2.20320 -0.00000 0.00001 -0.00001 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00001 0.00000 -0.00000 2.11460 A50 2.12647 -0.00000 0.00001 -0.00000 0.00000 2.12647 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92498 -0.00000 0.00000 -0.00001 -0.00000 1.92497 A55 2.13965 0.00000 0.00000 0.00001 0.00001 2.13966 A56 2.21853 -0.00000 -0.00001 -0.00000 -0.00001 2.21853 A57 1.92125 -0.00000 -0.00000 -0.00001 -0.00001 1.92124 A58 2.10956 0.00000 -0.00000 0.00000 0.00000 2.10956 A59 2.25234 0.00000 0.00000 0.00000 0.00000 2.25234 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07986 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00001 -0.00001 2.00081 A67 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A68 2.15758 0.00000 -0.00001 0.00001 0.00001 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09994 -0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07691 0.00000 -0.00001 0.00000 -0.00001 2.07691 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08679 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10241 0.00000 -0.00000 0.00000 -0.00000 2.10241 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A78 2.08708 0.00000 0.00000 0.00000 0.00001 2.08709 A79 2.10315 -0.00000 -0.00000 -0.00000 -0.00001 2.10314 A80 2.09295 -0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00001 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14177 0.00000 -0.00001 0.00001 0.00000 3.14178 A85 3.14164 -0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00621 0.00000 -0.00000 0.00002 0.00002 0.00622 D2 -3.13858 0.00000 -0.00001 0.00003 0.00002 -3.13856 D3 -0.00609 -0.00000 0.00001 -0.00003 -0.00003 -0.00612 D4 3.12663 -0.00000 0.00002 -0.00001 0.00001 3.12664 D5 -2.90091 0.00000 0.00009 -0.00004 0.00005 -2.90086 D6 -0.82203 -0.00000 0.00010 -0.00006 0.00004 -0.82199 D7 1.29996 0.00000 0.00008 -0.00004 0.00005 1.30000 D8 3.02909 -0.00000 0.00001 0.00001 0.00002 3.02911 D9 0.01393 0.00000 -0.00002 0.00006 0.00004 0.01397 D10 -1.01970 -0.00000 -0.00004 0.00002 -0.00002 -1.01971 D11 1.05777 0.00000 -0.00002 0.00002 -0.00000 1.05777 D12 3.12703 0.00000 -0.00002 0.00001 -0.00000 3.12703 D13 1.96694 -0.00000 0.00001 -0.00004 -0.00004 1.96690 D14 -2.23878 -0.00000 0.00003 -0.00005 -0.00002 -2.23880 D15 -0.16952 -0.00000 0.00003 -0.00005 -0.00002 -0.16954 D16 -0.01974 -0.00000 0.00002 -0.00004 -0.00002 -0.01976 D17 3.12908 -0.00000 -0.00000 -0.00001 -0.00002 3.12907 D18 -3.01923 0.00000 -0.00002 0.00002 0.00000 -3.01923 D19 0.12959 0.00000 -0.00004 0.00004 0.00000 0.12959 D20 -0.00441 0.00000 -0.00001 0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D22 -0.00050 -0.00000 0.00001 -0.00003 -0.00002 -0.00052 D23 -3.13488 -0.00000 -0.00001 -0.00001 -0.00002 -3.13490 D24 -0.00400 -0.00000 0.00002 -0.00007 -0.00005 -0.00405 D25 3.13237 -0.00000 0.00001 -0.00001 -0.00000 3.13237 D26 0.01596 -0.00000 -0.00001 -0.00000 -0.00001 0.01594 D27 -3.13328 -0.00000 0.00002 -0.00003 -0.00001 -3.13329 D28 -0.00733 0.00000 -0.00001 0.00004 0.00004 -0.00729 D29 3.13960 -0.00000 0.00001 -0.00001 -0.00001 3.13959 D30 -0.92971 -0.00000 0.00004 -0.00005 -0.00001 -0.92973 D31 1.22384 -0.00000 0.00004 -0.00006 -0.00002 1.22382 D32 -3.00987 -0.00000 0.00004 -0.00006 -0.00002 -3.00989 D33 -2.99581 0.00000 0.00002 -0.00003 -0.00001 -2.99583 D34 -0.84226 0.00000 0.00002 -0.00004 -0.00002 -0.84228 D35 1.20721 0.00000 0.00002 -0.00004 -0.00002 1.20720 D36 1.16423 0.00000 0.00003 -0.00004 -0.00000 1.16422 D37 -2.96541 -0.00000 0.00004 -0.00005 -0.00001 -2.96542 D38 -0.91594 -0.00000 0.00004 -0.00005 -0.00001 -0.91594 D39 1.29038 0.00000 -0.00004 0.00002 -0.00002 1.29036 D40 -0.79005 0.00000 -0.00004 0.00002 -0.00003 -0.79007 D41 -2.90138 0.00000 -0.00005 0.00003 -0.00002 -2.90141 D42 -2.94502 -0.00000 -0.00002 -0.00000 -0.00003 -2.94505 D43 1.25774 -0.00000 -0.00003 -0.00001 -0.00004 1.25770 D44 -0.85360 -0.00000 -0.00003 0.00000 -0.00003 -0.85363 D45 -0.83217 -0.00000 -0.00003 -0.00000 -0.00003 -0.83220 D46 -2.91259 -0.00000 -0.00004 -0.00001 -0.00004 -2.91263 D47 1.25926 -0.00000 -0.00004 0.00000 -0.00004 1.25922 D48 -3.04295 -0.00000 -0.00003 -0.00002 -0.00004 -3.04299 D49 0.09980 -0.00000 -0.00004 -0.00001 -0.00005 0.09975 D50 1.18186 -0.00000 -0.00003 -0.00001 -0.00004 1.18182 D51 -1.95858 -0.00000 -0.00005 -0.00000 -0.00005 -1.95863 D52 -0.93696 0.00000 -0.00002 -0.00001 -0.00003 -0.93699 D53 2.20579 0.00000 -0.00004 0.00000 -0.00004 2.20575 D54 1.10583 -0.00000 0.00002 0.00002 0.00003 1.10587 D55 -0.99536 0.00000 0.00002 0.00002 0.00004 -0.99532 D56 -3.08758 -0.00000 0.00002 0.00001 0.00003 -3.08754 D57 -1.06351 0.00000 0.00001 0.00003 0.00004 -1.06347 D58 3.11849 0.00000 0.00001 0.00003 0.00004 3.11853 D59 1.02627 0.00000 0.00001 0.00003 0.00004 1.02631 D60 -3.12921 0.00000 0.00002 0.00002 0.00004 -3.12917 D61 1.05278 0.00000 0.00002 0.00002 0.00004 1.05283 D62 -1.03943 0.00000 0.00002 0.00002 0.00004 -1.03939 D63 1.86187 0.00000 0.00004 -0.00001 0.00002 1.86189 D64 -1.28328 0.00000 0.00003 0.00000 0.00003 -1.28326 D65 -2.25646 -0.00000 0.00004 -0.00002 0.00002 -2.25645 D66 0.88157 0.00000 0.00003 -0.00001 0.00002 0.88159 D67 -0.17301 0.00000 0.00003 -0.00001 0.00002 -0.17300 D68 2.96502 0.00000 0.00002 0.00000 0.00002 2.96504 D69 0.00754 0.00000 -0.00001 0.00001 -0.00000 0.00754 D70 3.14037 -0.00000 -0.00001 0.00000 -0.00001 3.14036 D71 -3.13516 0.00000 0.00001 0.00000 0.00001 -3.13515 D72 -0.00233 -0.00000 0.00001 -0.00001 -0.00000 -0.00233 D73 3.14054 0.00000 0.00001 -0.00000 0.00001 3.14055 D74 0.00771 0.00000 0.00001 -0.00000 0.00001 0.00772 D75 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00004 D76 -3.13279 -0.00000 -0.00001 0.00001 -0.00000 -3.13279 D77 3.13595 -0.00000 -0.00000 -0.00000 -0.00001 3.13594 D78 -0.00405 -0.00000 -0.00000 -0.00000 -0.00001 -0.00405 D79 0.00300 0.00000 -0.00001 0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 -0.00001 0.00001 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00001 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D83 3.13407 0.00000 0.00001 -0.00001 -0.00000 3.13407 D84 -0.00696 -0.00000 0.00000 -0.00001 -0.00000 -0.00697 D85 0.00512 0.00000 -0.00001 0.00005 0.00003 0.00515 D86 -3.12667 0.00000 -0.00002 0.00002 -0.00001 -3.12668 D87 3.13889 0.00000 0.00001 0.00002 0.00003 3.13892 D88 0.00710 0.00000 -0.00000 -0.00001 -0.00001 0.00709 D89 -2.95703 -0.00000 -0.00020 -0.00006 -0.00026 -2.95729 D90 0.18463 -0.00000 -0.00020 -0.00006 -0.00026 0.18436 D91 0.19268 -0.00000 -0.00023 -0.00004 -0.00026 0.19242 D92 -2.94885 -0.00000 -0.00023 -0.00004 -0.00026 -2.94912 D93 3.14106 0.00000 -0.00000 0.00001 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00068 0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00001 -0.00001 0.00000 -0.00211 D100 3.14037 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13351 -0.00000 -0.00001 0.00000 -0.00001 -3.13352 D102 0.02100 -0.00000 -0.00002 -0.00000 -0.00002 0.02098 D103 0.00802 -0.00000 -0.00001 -0.00000 -0.00001 0.00801 D104 -3.12065 -0.00000 -0.00002 -0.00000 -0.00002 -3.12067 D105 3.13522 -0.00000 0.00001 -0.00000 0.00001 3.13523 D106 -0.00346 -0.00000 0.00001 -0.00000 0.00000 -0.00346 D107 -0.00631 0.00000 0.00001 0.00000 0.00001 -0.00630 D108 3.13819 -0.00000 0.00000 0.00000 0.00000 3.13819 D109 -0.00443 0.00000 0.00001 -0.00000 0.00001 -0.00442 D110 -3.13948 0.00000 -0.00000 0.00000 -0.00000 -3.13948 D111 3.12442 0.00000 0.00002 0.00000 0.00002 3.12443 D112 -0.01064 0.00000 0.00001 0.00000 0.00001 -0.01063 D113 0.00104 0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13941 -0.00000 -0.00001 0.00000 -0.00001 -3.13942 D119 3.13414 0.00000 0.00001 0.00000 0.00001 3.13414 D120 -0.00433 -0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 0.00001 -0.00000 0.00000 3.14110 D123 -3.14068 0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00222 0.00000 0.00000 0.00000 0.00001 -0.00221 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000997 0.000006 NO RMS Displacement 0.000157 0.000004 NO Predicted change in Energy=-9.954883D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758462 -1.549728 2.613170 2 9 0 -3.555813 -0.925767 1.739880 3 9 0 -6.938359 -0.987169 -1.492561 4 8 0 -0.783360 0.307661 -1.221003 5 7 0 -2.204895 2.004744 0.784992 6 7 0 1.569467 -1.036515 0.238547 7 7 0 -1.995538 2.742815 -0.324700 8 7 0 -3.830902 3.466262 0.764951 9 7 0 8.697598 0.778822 -1.731809 10 6 0 -1.506815 -0.179124 -0.116138 11 6 0 -0.867432 -1.537329 0.291557 12 6 0 -1.388692 0.834263 1.047711 13 6 0 -2.976225 -0.397439 -0.489839 14 6 0 -0.783747 -2.490988 -0.902910 15 6 0 0.499025 -1.348826 0.899825 16 6 0 -3.934700 -0.765147 0.452706 17 6 0 -3.420003 -0.236804 -1.803107 18 6 0 2.669525 -0.932268 1.066368 19 6 0 -5.270013 -0.969457 0.152025 20 6 0 -4.751638 -0.432747 -2.158595 21 6 0 -3.307831 2.438514 1.413230 22 6 0 2.416799 -1.173108 2.389472 23 6 0 -5.651486 -0.795813 -1.169781 24 6 0 3.974352 -0.574125 0.479076 25 6 0 -2.994414 3.608166 -0.292248 26 6 0 5.158483 -0.666288 1.222884 27 6 0 4.034942 -0.132400 -0.848960 28 6 0 6.375845 -0.317165 0.660311 29 6 0 5.247824 0.217734 -1.422965 30 6 0 6.421621 0.126995 -0.666834 31 6 0 7.682340 0.488041 -1.256616 32 1 0 -1.519066 -1.968843 1.058470 33 1 0 -0.344521 1.144778 1.133283 34 1 0 -1.720205 0.407372 1.994116 35 1 0 -0.126000 -2.073352 -1.665882 36 1 0 -1.774007 -2.651318 -1.335221 37 1 0 -0.383405 -3.455011 -0.582154 38 1 0 -1.027229 1.242273 -1.341167 39 1 0 -2.694813 0.040769 -2.558963 40 1 0 -5.980312 -1.250651 0.919233 41 1 0 -5.092964 -0.309068 -3.179150 42 1 0 -3.675996 1.985424 2.323246 43 1 0 3.096172 -1.142804 3.228391 44 1 0 -3.115837 4.364956 -1.053849 45 1 0 5.135660 -1.024397 2.246290 46 1 0 3.118210 -0.065165 -1.422656 47 1 0 7.289935 -0.391698 1.238366 48 1 0 5.291557 0.561740 -2.450214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445777 0.000000 3 F 8.741542 4.679109 0.000000 4 O 4.530783 4.239654 6.295582 0.000000 5 N 4.975740 3.365216 6.045202 2.987452 0.000000 6 N 2.561239 5.341793 8.682296 3.077806 4.877875 7 N 5.885705 4.489481 6.301441 2.864037 1.349072 8 N 7.045448 4.507336 5.880960 4.817498 2.186398 9 N 9.345098 12.849293 15.737189 9.506391 11.256177 10 C 3.802520 2.863681 5.661197 1.407506 2.463459 11 C 2.834356 3.114328 6.351528 2.387236 3.818188 12 C 3.569922 2.876320 6.369411 2.406408 1.450943 13 C 4.990423 2.363619 4.129375 2.416697 2.826769 14 C 3.953124 4.137463 6.363051 2.816669 5.008022 15 C 1.744483 4.162497 7.821061 2.981002 4.309385 16 C 5.225796 1.351358 3.585432 3.726012 3.282520 17 C 6.219875 3.611906 3.610861 2.754483 3.633081 18 C 2.534958 6.261668 9.942966 4.323413 5.697822 19 C 6.537313 2.337023 2.342724 4.862746 4.317576 20 C 7.374184 4.107453 2.352177 4.144215 4.592599 21 C 5.820711 3.389186 5.775782 4.225243 1.341383 22 C 1.715215 6.012923 10.130338 5.046704 5.833794 23 C 7.481079 3.588155 1.340465 4.991886 4.852138 24 C 3.980968 7.643079 11.097082 5.128707 6.702779 25 C 7.009237 5.000126 6.173537 4.079789 2.086804 26 C 4.698249 8.733474 12.402024 6.498204 7.845094 27 C 4.972975 8.059223 11.025343 4.852638 6.795053 28 C 6.073538 10.008681 13.503770 7.428591 8.890214 29 C 6.290364 9.424182 12.245803 6.035234 7.975682 30 C 6.755826 10.317449 13.431763 7.228519 8.947095 31 C 8.189494 11.716395 14.696828 8.467696 10.209112 32 H 2.789244 2.387606 6.069611 3.304502 4.041602 33 H 3.266037 3.868787 7.410733 2.536929 2.078904 34 H 3.218270 2.282838 6.428902 3.350315 2.061189 35 H 4.400766 4.967875 6.900585 2.509834 5.192250 36 H 4.818370 3.950772 5.428138 3.122497 5.134187 37 H 3.891536 4.674729 7.063039 3.837420 5.915728 38 H 5.159529 4.537288 6.319398 0.973351 2.547314 39 H 6.419170 4.489494 4.494614 2.348408 3.908868 40 H 6.954851 2.580156 2.608453 5.832432 4.986922 41 H 8.326428 5.190377 2.590345 4.773614 5.423015 42 H 5.678537 2.971497 5.834355 4.872775 2.128553 43 H 2.451320 6.819947 11.090691 6.078793 6.631634 44 H 7.964967 5.999187 6.591615 4.682951 3.127579 45 H 4.423848 8.706772 12.639713 6.987939 8.074332 46 H 4.905123 7.435378 10.098989 3.924527 6.123208 47 H 6.774308 10.870464 14.500238 8.468512 9.803075 48 H 7.116537 9.901793 12.364751 6.203235 8.291297 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050964 2.253726 0.000000 9 N 7.614986 10.962681 13.054481 0.000000 10 C 3.213165 2.969861 4.412090 10.375842 0.000000 11 C 2.488393 4.469007 5.834567 10.047306 1.555553 12 C 3.592389 2.427827 3.601633 10.462412 1.547724 13 C 4.647825 3.293966 4.151283 11.798484 1.531822 14 C 2.992662 5.403282 6.896067 10.063530 2.546871 15 C 1.296407 4.946092 6.477000 8.869554 2.534517 16 C 5.515012 4.082953 4.244184 12.912432 2.561569 17 C 5.450018 3.618413 4.525092 12.160298 2.551368 18 C 1.380682 6.099517 7.854519 6.862601 4.405378 19 C 6.840355 4.972969 4.703437 14.202094 3.854633 20 C 6.787281 4.587314 4.959551 13.510440 3.842503 21 C 6.102765 2.198890 1.322926 12.521030 3.526281 22 C 2.315838 6.493835 7.949629 7.761664 4.760340 23 C 7.360943 5.157713 5.022250 14.446160 4.320737 24 C 2.460718 6.876608 8.793660 5.387720 5.527522 25 C 6.533285 1.321984 1.355551 12.115308 4.072779 26 C 3.739924 8.074467 9.904379 4.831551 6.815901 27 C 2.842299 6.701372 8.799238 4.832195 5.590195 28 C 4.878178 8.967373 10.885907 3.509125 7.922011 29 C 4.226592 7.749097 9.887527 3.508724 6.891331 30 C 5.071180 8.820891 10.877267 2.595982 7.953431 31 C 6.475106 9.980670 12.062805 1.158064 9.283661 32 H 3.328745 4.933549 5.913637 10.941460 2.140783 33 H 3.036764 2.721267 4.204737 9.492238 2.159791 34 H 3.998596 3.302576 3.914421 11.070281 2.200610 35 H 2.752542 5.337547 7.093841 9.273355 2.810064 36 H 4.032760 5.492440 6.787218 11.026226 2.769350 37 H 3.215024 6.409235 7.848818 10.085220 3.494375 38 H 3.798842 2.054860 4.152402 9.743698 1.936767 39 H 5.212551 3.575187 4.906435 11.446219 2.725268 40 H 7.583425 5.776986 5.185849 15.052834 4.715118 41 H 7.523152 5.201531 5.603736 13.908915 4.717987 42 H 6.402575 3.226329 2.155263 13.076895 3.916786 43 H 3.358764 7.324480 8.677349 7.724779 5.770792 44 H 7.266240 2.101921 2.151047 12.364353 4.910897 45 H 4.092544 8.464978 10.137042 5.635980 7.100565 46 H 2.470167 5.936385 8.096096 5.651324 4.807373 47 H 5.842875 9.924130 11.780535 3.489065 8.902959 48 H 4.861873 7.897888 10.099148 3.487742 7.225970 11 12 13 14 15 11 C 0.000000 12 C 2.543212 0.000000 13 C 2.521296 2.530101 0.000000 14 C 1.530758 3.902329 3.059500 0.000000 15 C 1.507557 2.889848 3.861822 2.489958 0.000000 16 C 3.167075 3.065012 1.393655 3.839886 4.494276 17 C 3.548887 3.660679 1.395498 3.583511 4.888887 18 C 3.671034 4.426071 5.880673 4.269982 2.216377 19 C 4.441246 4.372678 2.449624 4.853301 5.829659 20 C 4.723389 4.816131 2.436819 4.642980 6.145128 21 C 4.798023 2.527908 3.431364 6.002957 5.394412 22 C 3.914087 4.506842 6.162532 4.777036 2.434704 23 C 5.056928 5.074035 2.788914 5.161368 6.512901 24 C 4.940223 5.573970 7.020010 5.312603 3.585399 25 C 5.598303 3.473956 4.010517 6.516106 6.180366 26 C 6.159362 6.719215 8.317402 6.569523 4.720252 27 C 5.225694 5.826457 7.025360 5.365222 4.128032 28 C 7.354580 7.859002 9.422871 7.643881 5.971491 29 C 6.589096 7.108284 8.299647 6.632306 5.513670 30 C 7.537823 8.027508 9.414131 7.669869 6.301556 31 C 8.921746 9.365544 10.722734 8.981890 7.721679 32 H 1.094983 2.806157 2.643839 2.158783 2.117140 33 H 2.859307 1.092720 3.455260 4.190202 2.642751 34 H 2.721725 1.089871 2.897470 4.203594 3.034252 35 H 2.160697 4.172794 3.509352 1.090495 2.738329 36 H 2.170082 4.239824 2.690720 1.092344 3.443630 37 H 2.162211 4.697332 4.009986 1.092015 2.722307 38 H 3.227617 2.450279 2.685517 3.766775 3.750372 39 H 3.735663 3.917101 2.133657 3.578335 4.908644 40 H 5.159234 5.044437 3.426075 5.644726 6.480110 41 H 5.604423 5.735433 3.423564 5.339607 6.999249 42 H 4.942224 2.860755 3.752487 6.229884 5.529390 43 H 4.948818 5.364529 7.159246 5.825720 3.494258 44 H 6.457740 4.457059 4.797708 7.243300 7.037853 45 H 6.334129 6.889004 8.583831 6.863506 4.839071 46 H 4.581609 5.217648 6.174358 4.623854 3.728516 47 H 8.291656 8.766864 10.410609 8.612573 6.866379 48 H 7.060916 7.545560 8.550983 6.972992 6.151535 16 17 18 19 20 16 C 0.000000 17 C 2.373342 0.000000 18 C 6.634779 6.767563 0.000000 19 C 1.383912 2.789598 7.992100 0.000000 20 C 2.756224 1.392126 8.107007 2.428114 0.000000 21 C 3.402795 4.185061 6.871046 4.129778 4.804857 22 C 6.652746 7.247251 1.368385 8.008416 8.521710 23 C 2.362363 2.386023 8.617319 1.386667 1.385387 24 C 7.911403 7.745878 1.475044 9.258592 9.117028 25 C 4.534861 4.153025 7.385227 5.131312 4.785402 26 C 9.126277 9.106674 2.508019 10.487716 10.473750 27 C 8.099994 7.516482 2.484479 9.396000 8.888720 28 C 10.322361 10.101165 3.778895 11.675181 11.479567 29 C 9.423532 8.688058 3.763896 10.701164 10.047563 30 C 10.454792 9.913679 4.266644 11.771450 11.286291 31 C 11.808805 11.139393 5.704546 13.109996 12.500608 32 H 2.766066 3.847355 4.314956 3.986228 4.812340 33 H 4.123153 4.470990 3.661020 5.449159 5.722563 34 H 2.941893 4.209890 4.682422 4.229668 5.209644 35 H 4.550386 3.773884 4.072128 5.566349 4.932634 36 H 3.379781 2.959409 5.335517 4.154830 3.803457 37 H 4.573620 4.590045 4.289782 5.531359 5.540822 38 H 3.962462 2.850689 4.918419 5.012244 4.164745 39 H 3.355141 1.083635 6.547209 3.873198 2.148264 40 H 2.153576 3.872235 8.656944 1.082684 3.413449 41 H 3.839266 2.167376 8.869557 3.400616 1.083205 42 H 3.336389 4.693679 7.096359 3.998302 5.204946 43 H 7.568369 8.282352 2.213752 8.915556 9.545257 44 H 5.409085 4.672269 8.125657 5.877973 5.187896 45 H 9.249626 9.498278 2.735421 10.614471 10.840282 46 H 7.331473 6.551522 2.673655 8.582520 7.912726 47 H 11.258293 11.134511 4.655104 12.620073 12.511615 48 H 9.762755 8.771984 4.633947 10.984670 10.096524 21 22 23 24 25 21 C 0.000000 22 C 6.838732 0.000000 23 C 4.756631 8.826543 0.000000 24 C 7.935921 2.536605 9.768553 0.000000 25 C 2.091643 7.702820 5.217770 8.163958 0.000000 26 C 9.019673 3.022354 11.072355 1.401396 9.329326 27 C 8.102063 3.766816 9.714418 1.400882 7.982081 28 C 10.096249 4.404166 12.175181 2.421992 10.203791 29 C 9.283055 4.948113 10.949262 2.422092 8.983766 30 C 10.214305 5.202871 12.118763 2.791738 10.045924 31 C 11.476771 6.616592 13.395772 4.229656 11.165046 32 H 4.769731 4.230342 4.839214 5.697243 5.924873 33 H 3.245510 3.817786 6.101957 4.694175 3.888747 34 H 2.642636 4.446238 5.187761 5.973832 4.134749 35 H 6.321544 4.870540 5.692909 4.864300 6.511093 36 H 5.984396 5.798387 4.301757 6.375738 6.462069 37 H 6.875134 4.677476 5.930372 5.330643 7.535906 38 H 3.770788 5.622549 5.056374 5.623913 3.250769 39 H 4.680095 7.217277 3.372181 7.354287 4.237225 40 H 4.582153 8.525203 2.163096 9.987330 5.830213 41 H 5.641442 9.388965 2.141596 9.781058 5.299325 42 H 1.081187 6.863153 4.882528 8.275270 3.152563 43 H 7.558565 1.079931 9.797236 2.941655 8.488926 44 H 3.136004 8.551998 5.751216 8.775828 1.080514 45 H 9.163967 2.726687 11.317434 2.162042 9.695511 46 H 7.456854 4.031356 8.803713 2.146766 7.220482 47 H 10.970567 5.067850 13.169770 3.406302 11.140446 48 H 9.612386 5.890372 11.101020 3.406751 9.088171 26 27 28 29 30 26 C 0.000000 27 C 2.416593 0.000000 28 C 1.385765 2.791391 0.000000 29 C 2.791056 1.386780 2.428700 0.000000 30 C 2.407457 2.407632 1.400245 1.399202 0.000000 31 C 3.721592 3.722182 2.455584 2.455118 1.437918 32 H 6.805391 6.152871 8.075655 7.531895 8.391884 33 H 5.794052 4.973948 6.893787 6.218371 7.075095 34 H 7.004563 6.441751 8.237113 7.763108 8.570216 35 H 6.184704 4.663485 7.125262 5.846885 6.979324 36 H 7.651383 6.350219 8.709220 7.585860 8.679521 37 H 6.461243 5.534683 7.554949 6.775452 7.690664 38 H 6.962758 5.268545 7.825808 6.358669 7.562006 39 H 8.745088 6.945769 9.631650 8.025416 9.311120 40 H 11.158245 10.231437 12.394073 11.563437 12.578611 41 H 11.162334 9.422296 12.094425 10.502077 11.793539 42 H 9.289263 8.602711 10.445419 9.838364 10.693746 43 H 2.915863 4.304300 4.246525 5.302432 5.276721 44 H 9.947929 8.449960 10.721596 9.342726 10.443811 45 H 1.084492 3.404087 2.133908 3.875423 3.386102 46 H 3.394546 1.083533 3.874847 2.148322 3.394218 47 H 2.149122 3.875454 1.084096 3.409444 2.157035 48 H 3.875230 2.150564 3.409328 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801111 0.000000 33 H 8.400798 3.328632 0.000000 34 H 9.948950 2.561696 1.782501 0.000000 35 H 8.227904 3.061643 4.270766 4.700114 0.000000 36 H 9.964148 2.502104 4.748398 4.521389 1.777445 37 H 9.003265 2.487985 4.909408 4.831377 1.774741 38 H 8.742574 4.038741 2.568754 3.507333 3.451236 39 H 10.468116 4.301947 4.513910 4.670630 3.444692 40 H 13.943651 4.520829 6.127482 4.696054 6.452335 41 H 12.943721 5.786625 6.577117 6.217031 5.483924 42 H 12.002890 4.678486 3.636128 2.534501 6.707406 43 H 6.618752 5.166364 4.632589 5.208068 5.933146 44 H 11.474851 6.865026 4.778419 5.186554 7.124993 45 H 4.587308 6.825561 5.998040 7.008313 6.640065 46 H 4.600531 5.593238 4.470715 5.942044 3.823202 47 H 2.674482 8.950880 7.788242 9.077021 8.139945 48 H 2.673191 8.068414 6.704234 8.303054 6.075262 36 37 38 39 40 36 H 0.000000 37 H 1.773924 0.000000 38 H 3.964564 4.801571 0.000000 39 H 3.097219 4.633666 2.389032 0.000000 40 H 4.973674 6.199898 5.988081 4.955816 0.000000 41 H 4.461131 6.230674 4.723880 2.501629 4.297757 42 H 6.204943 6.991483 4.582157 5.346061 4.213468 43 H 6.842574 5.654556 6.600901 8.272232 9.366237 44 H 7.148970 8.297021 3.767755 4.597958 6.605552 45 H 7.950949 6.660935 7.482569 9.248856 11.197192 46 H 5.534404 4.945585 4.347494 5.923990 9.469579 47 H 9.689390 8.460397 8.859970 10.691208 13.301846 48 H 7.841501 7.199244 6.451369 8.004083 11.903485 41 42 43 44 45 41 H 0.000000 42 H 6.127712 0.000000 43 H 10.431379 7.514477 0.000000 44 H 5.502039 4.169019 9.341416 0.000000 45 H 11.600511 9.311833 2.266728 10.393423 0.000000 46 H 8.400485 8.024833 4.774310 7.656718 4.295509 47 H 13.147527 11.272947 4.702341 11.668766 2.461122 48 H 10.446432 10.258158 6.322321 9.332661 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894014 0.0617291 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5851392303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000003 -0.000011 -0.000003 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1621 763. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 5 cycles NFock= 5 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 -0.000000385 -0.000001637 -0.000005245 2 9 0.000000166 -0.000002268 -0.000000303 3 9 0.000000725 0.000001307 0.000001588 4 8 -0.000000907 0.000002424 0.000000740 5 7 0.000001988 -0.000000052 0.000002465 6 7 0.000004324 0.000000778 -0.000002271 7 7 0.000005325 0.000000963 0.000004355 8 7 0.000001643 0.000000920 0.000005435 9 7 0.000000030 0.000003372 -0.000001759 10 6 0.000000578 -0.000001308 0.000001496 11 6 -0.000000723 -0.000000518 -0.000002350 12 6 -0.000002331 -0.000000096 0.000001855 13 6 0.000000262 0.000001589 -0.000004499 14 6 0.000000015 -0.000000682 -0.000004259 15 6 -0.000001404 -0.000003312 0.000004727 16 6 -0.000003792 -0.000002182 0.000002623 17 6 0.000000888 0.000002126 0.000002149 18 6 -0.000004665 -0.000000204 -0.000004442 19 6 0.000003802 -0.000000449 0.000003260 20 6 -0.000002664 0.000001626 0.000001986 21 6 -0.000001398 -0.000004865 0.000003510 22 6 0.000003322 -0.000004218 -0.000000112 23 6 -0.000000988 0.000001640 -0.000003914 24 6 0.000001272 -0.000000147 -0.000001380 25 6 -0.000006527 -0.000002618 0.000006404 26 6 0.000002125 -0.000000938 -0.000001674 27 6 -0.000000862 0.000001530 -0.000002800 28 6 -0.000000966 -0.000001339 0.000000554 29 6 -0.000000113 0.000001833 -0.000000064 30 6 0.000000457 0.000002580 -0.000004093 31 6 -0.000001692 0.000000817 -0.000000066 32 1 0.000001138 -0.000001127 -0.000002144 33 1 0.000000256 -0.000001741 0.000000753 34 1 0.000001199 -0.000002043 0.000000900 35 1 -0.000000165 0.000002281 -0.000001967 36 1 0.000000171 0.000001647 -0.000002521 37 1 -0.000000121 0.000001009 -0.000003766 38 1 -0.000000875 0.000001347 0.000001884 39 1 -0.000000134 0.000003046 0.000001161 40 1 -0.000000298 -0.000001648 -0.000000156 41 1 -0.000000815 0.000003514 0.000000888 42 1 0.000000544 -0.000002082 0.000003850 43 1 0.000001141 -0.000003895 -0.000002300 44 1 0.000000231 0.000000803 0.000005990 45 1 0.000000472 -0.000002280 -0.000002697 46 1 0.000000016 0.000001932 -0.000000425 47 1 0.000000542 -0.000000898 -0.000002412 48 1 -0.000000809 0.000003462 -0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006527 RMS 0.000002389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003242 RMS 0.000000767 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= -1.07D-09 DEPred=-9.95D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.80D-04 DXMaxT set to 1.65D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00275 0.00446 0.00515 0.00742 Eigenvalues --- 0.00898 0.00971 0.01343 0.01403 0.01525 Eigenvalues --- 0.01667 0.01794 0.01804 0.02050 0.02086 Eigenvalues --- 0.02098 0.02147 0.02151 0.02177 0.02183 Eigenvalues --- 0.02185 0.02196 0.02204 0.02209 0.02213 Eigenvalues --- 0.02236 0.02255 0.02273 0.02281 0.02295 Eigenvalues --- 0.02411 0.02501 0.02588 0.02796 0.03237 Eigenvalues --- 0.04039 0.04877 0.05042 0.05286 0.05618 Eigenvalues --- 0.05644 0.05716 0.05825 0.06696 0.07186 Eigenvalues --- 0.07591 0.08224 0.08502 0.09271 0.12554 Eigenvalues --- 0.14862 0.15521 0.15927 0.15950 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16016 0.16064 0.16168 0.16304 0.17108 Eigenvalues --- 0.17457 0.19304 0.20368 0.21373 0.22014 Eigenvalues --- 0.22537 0.22749 0.23462 0.23927 0.24127 Eigenvalues --- 0.24264 0.24660 0.24855 0.24980 0.25064 Eigenvalues --- 0.25189 0.25274 0.25958 0.26037 0.27428 Eigenvalues --- 0.28360 0.28503 0.29405 0.30246 0.31428 Eigenvalues --- 0.32100 0.32831 0.33519 0.34041 0.34511 Eigenvalues --- 0.34543 0.34570 0.34659 0.34887 0.35214 Eigenvalues --- 0.35472 0.35478 0.35543 0.35553 0.35616 Eigenvalues --- 0.35647 0.35722 0.35898 0.36099 0.36281 Eigenvalues --- 0.37081 0.39939 0.40125 0.41896 0.42625 Eigenvalues --- 0.43116 0.43603 0.44547 0.45797 0.46435 Eigenvalues --- 0.46707 0.47064 0.47338 0.47584 0.47643 Eigenvalues --- 0.48249 0.49139 0.49388 0.51499 0.52599 Eigenvalues --- 0.53078 0.53497 0.54988 0.56817 0.61556 Eigenvalues --- 0.63860 0.66397 1.30204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.44599843D-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= 1.07455392D-03 Quartic linear search produced a step of -0.00363. Iteration 1 RMS(Cart)= 0.00008215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29659 -0.00000 0.00000 -0.00002 -0.00002 3.29658 R2 3.24129 0.00000 -0.00000 0.00001 0.00001 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.44985 0.00000 -0.00000 0.00000 0.00000 2.44986 R11 2.60911 -0.00000 0.00000 -0.00001 -0.00001 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00001 -0.00001 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00001 -0.00001 2.93956 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00001 0.00001 2.89473 R19 2.89271 0.00000 -0.00000 0.00001 0.00001 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63363 0.00000 -0.00000 0.00001 0.00001 2.63363 R25 2.63711 -0.00000 0.00000 -0.00001 -0.00001 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 -0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58587 0.00000 -0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 -0.00000 0.00001 0.00001 2.78743 R34 2.62042 0.00000 -0.00000 0.00000 0.00000 2.62042 R35 2.04598 0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64608 0.00000 -0.00000 0.00000 0.00000 2.64608 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56120 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09785 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A4 1.91339 0.00000 -0.00000 0.00001 0.00001 1.91339 A5 2.26348 -0.00000 0.00000 -0.00001 -0.00001 2.26347 A6 1.95005 -0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79330 -0.00000 -0.00000 -0.00001 -0.00001 1.79329 A8 1.79212 -0.00000 -0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91111 0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94112 0.00000 0.00000 0.00000 0.00000 1.94112 A16 1.94887 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91085 0.00000 -0.00000 0.00000 0.00000 1.91085 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89429 -0.00000 -0.00000 0.00000 0.00000 1.89429 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A27 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13214 A28 2.11557 -0.00000 -0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03547 A30 1.91806 -0.00000 0.00000 -0.00001 -0.00001 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91859 -0.00000 -0.00000 -0.00000 -0.00000 1.91859 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89549 0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11376 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18063 -0.00000 0.00000 -0.00000 -0.00000 2.18063 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06359 -0.00000 0.00000 -0.00001 -0.00001 2.06358 A44 2.09218 0.00000 -0.00000 0.00001 0.00001 2.09218 A45 2.00346 0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07649 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 A49 2.11460 0.00000 0.00000 0.00000 0.00000 2.11460 A50 2.12647 -0.00000 -0.00000 -0.00000 -0.00000 2.12647 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 -0.00000 0.00001 0.00001 2.13967 A56 2.21853 -0.00000 0.00000 -0.00001 -0.00001 2.21852 A57 1.92124 -0.00000 0.00000 -0.00001 -0.00001 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 0.00000 2.10956 A59 2.25234 0.00000 -0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13471 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12478 -0.00000 0.00000 -0.00001 -0.00001 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 0.00000 2.09995 A71 2.07691 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07706 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A78 2.08709 0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10056 A82 2.09100 -0.00000 -0.00000 0.00000 0.00000 2.09101 A83 2.09161 0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14178 0.00000 -0.00000 0.00001 0.00001 3.14178 A85 3.14164 -0.00000 -0.00000 -0.00001 -0.00001 3.14164 D1 0.00622 -0.00000 -0.00000 -0.00002 -0.00002 0.00620 D2 -3.13856 -0.00000 -0.00000 -0.00002 -0.00002 -3.13858 D3 -0.00612 0.00000 0.00000 0.00003 0.00003 -0.00609 D4 3.12664 0.00000 -0.00000 0.00002 0.00002 3.12666 D5 -2.90086 -0.00000 -0.00000 0.00001 0.00001 -2.90085 D6 -0.82199 0.00000 -0.00000 0.00001 0.00001 -0.82198 D7 1.30000 -0.00000 -0.00000 0.00001 0.00001 1.30001 D8 3.02911 -0.00000 -0.00000 -0.00005 -0.00005 3.02906 D9 0.01397 -0.00000 -0.00000 -0.00002 -0.00002 0.01395 D10 -1.01971 0.00000 0.00000 -0.00002 -0.00002 -1.01973 D11 1.05777 -0.00000 0.00000 -0.00001 -0.00001 1.05776 D12 3.12703 -0.00000 0.00000 -0.00001 -0.00001 3.12701 D13 1.96690 -0.00000 0.00000 -0.00005 -0.00005 1.96685 D14 -2.23880 -0.00000 0.00000 -0.00005 -0.00005 -2.23884 D15 -0.16954 -0.00000 0.00000 -0.00004 -0.00004 -0.16959 D16 -0.01976 0.00000 0.00000 -0.00001 -0.00001 -0.01977 D17 3.12907 0.00000 0.00000 0.00001 0.00001 3.12908 D18 -3.01923 0.00000 -0.00000 0.00002 0.00002 -3.01921 D19 0.12959 0.00000 -0.00000 0.00004 0.00004 0.12964 D20 -0.00441 0.00000 0.00000 0.00001 0.00001 -0.00440 D21 3.14051 0.00000 0.00000 0.00001 0.00001 3.14052 D22 -0.00052 0.00000 0.00000 0.00001 0.00001 -0.00051 D23 -3.13490 -0.00000 0.00000 -0.00002 -0.00002 -3.13492 D24 -0.00405 0.00000 0.00000 0.00004 0.00004 -0.00401 D25 3.13237 -0.00000 0.00000 -0.00001 -0.00001 3.13236 D26 0.01594 0.00000 0.00000 0.00003 0.00003 0.01598 D27 -3.13329 0.00000 0.00000 0.00001 0.00001 -3.13328 D28 -0.00729 -0.00000 -0.00000 -0.00005 -0.00005 -0.00734 D29 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D30 -0.92973 0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99583 0.00000 0.00000 0.00001 0.00001 -2.99582 D34 -0.84228 0.00000 0.00000 0.00001 0.00001 -0.84228 D35 1.20720 0.00000 0.00000 0.00000 0.00000 1.20720 D36 1.16422 -0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96542 -0.00000 0.00000 0.00001 0.00001 -2.96542 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29036 -0.00000 0.00000 -0.00001 -0.00001 1.29036 D40 -0.79007 -0.00000 0.00000 -0.00001 -0.00001 -0.79008 D41 -2.90141 -0.00000 0.00000 -0.00001 -0.00001 -2.90141 D42 -2.94505 -0.00000 0.00000 -0.00000 -0.00000 -2.94505 D43 1.25770 0.00000 0.00000 -0.00001 -0.00001 1.25770 D44 -0.85363 -0.00000 0.00000 -0.00001 -0.00001 -0.85364 D45 -0.83220 0.00000 0.00000 -0.00000 -0.00000 -0.83220 D46 -2.91263 0.00000 0.00000 -0.00000 -0.00000 -2.91264 D47 1.25922 0.00000 0.00000 -0.00000 -0.00000 1.25922 D48 -3.04299 0.00000 0.00000 -0.00001 -0.00001 -3.04300 D49 0.09975 0.00000 0.00000 -0.00002 -0.00002 0.09973 D50 1.18182 0.00000 0.00000 -0.00002 -0.00002 1.18181 D51 -1.95863 0.00000 0.00000 -0.00002 -0.00002 -1.95865 D52 -0.93699 -0.00000 0.00000 -0.00002 -0.00002 -0.93700 D53 2.20575 -0.00000 0.00000 -0.00003 -0.00002 2.20573 D54 1.10587 0.00000 -0.00000 0.00003 0.00003 1.10590 D55 -0.99532 0.00000 -0.00000 0.00003 0.00003 -0.99529 D56 -3.08754 0.00000 -0.00000 0.00003 0.00003 -3.08751 D57 -1.06347 -0.00000 -0.00000 0.00003 0.00003 -1.06344 D58 3.11853 -0.00000 -0.00000 0.00003 0.00003 3.11856 D59 1.02631 -0.00000 -0.00000 0.00003 0.00003 1.02634 D60 -3.12917 0.00000 -0.00000 0.00004 0.00004 -3.12914 D61 1.05283 0.00000 -0.00000 0.00004 0.00004 1.05286 D62 -1.03939 0.00000 -0.00000 0.00003 0.00003 -1.03936 D63 1.86189 -0.00000 -0.00000 0.00000 0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 0.00000 -0.00000 0.00001 0.00001 -2.25644 D66 0.88159 0.00000 -0.00000 0.00001 0.00001 0.88160 D67 -0.17300 -0.00000 -0.00000 0.00000 0.00000 -0.17300 D68 2.96504 0.00000 -0.00000 0.00001 0.00001 2.96505 D69 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13515 0.00000 -0.00000 0.00001 0.00001 -3.13514 D72 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D73 3.14055 -0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00772 -0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13594 -0.00000 0.00000 -0.00001 -0.00001 3.13593 D78 -0.00405 -0.00000 0.00000 -0.00001 -0.00001 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13966 0.00000 0.00000 -0.00000 -0.00000 -3.13966 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13408 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00515 -0.00000 -0.00000 -0.00003 -0.00003 0.00512 D86 -3.12668 -0.00000 0.00000 -0.00002 -0.00002 -3.12670 D87 3.13892 -0.00000 -0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00001 0.00001 0.00710 D89 -2.95729 -0.00000 0.00000 -0.00015 -0.00014 -2.95744 D90 0.18436 -0.00000 0.00000 -0.00014 -0.00014 0.18422 D91 0.19242 -0.00000 0.00000 -0.00017 -0.00017 0.19224 D92 -2.94912 -0.00000 0.00000 -0.00017 -0.00017 -2.94929 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02098 -0.00000 0.00000 -0.00001 -0.00001 0.02097 D103 0.00801 0.00000 0.00000 -0.00001 -0.00001 0.00801 D104 -3.12067 -0.00000 0.00000 -0.00001 -0.00001 -3.12069 D105 3.13523 0.00000 -0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 -0.00000 0.00000 0.00000 -0.00346 D107 -0.00630 -0.00000 -0.00000 0.00000 0.00000 -0.00630 D108 3.13819 0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12443 0.00000 -0.00000 0.00001 0.00001 3.12444 D112 -0.01063 0.00000 -0.00000 0.00001 0.00001 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13414 0.00000 -0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 -0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000520 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-5.466062D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758466 -1.549752 2.613151 2 9 0 -3.555803 -0.925815 1.739871 3 9 0 -6.938369 -0.987126 -1.492549 4 8 0 -0.783363 0.307687 -1.220997 5 7 0 -2.204896 2.004739 0.785018 6 7 0 1.569467 -1.036493 0.238544 7 7 0 -1.995523 2.742833 -0.324657 8 7 0 -3.830933 3.466220 0.764965 9 7 0 8.697610 0.778800 -1.731815 10 6 0 -1.506815 -0.179117 -0.116136 11 6 0 -0.867429 -1.537322 0.291542 12 6 0 -1.388694 0.834257 1.047726 13 6 0 -2.976230 -0.397427 -0.489839 14 6 0 -0.783734 -2.490969 -0.902938 15 6 0 0.499027 -1.348824 0.899818 16 6 0 -3.934699 -0.765165 0.452705 17 6 0 -3.420015 -0.236749 -1.803097 18 6 0 2.669525 -0.932265 1.066360 19 6 0 -5.270011 -0.969465 0.152023 20 6 0 -4.751654 -0.432682 -2.158585 21 6 0 -3.307860 2.438467 1.413235 22 6 0 2.416810 -1.173151 2.389460 23 6 0 -5.651492 -0.795780 -1.169777 24 6 0 3.974357 -0.574125 0.479069 25 6 0 -2.994442 3.608140 -0.292226 26 6 0 5.158468 -0.666144 1.222929 27 6 0 4.034971 -0.132548 -0.849015 28 6 0 6.375832 -0.317032 0.660358 29 6 0 5.247859 0.217575 -1.423017 30 6 0 6.421634 0.126978 -0.666839 31 6 0 7.682354 0.488018 -1.256619 32 1 0 -1.519062 -1.968850 1.058449 33 1 0 -0.344522 1.144769 1.133305 34 1 0 -1.720211 0.407353 1.994122 35 1 0 -0.125959 -2.073331 -1.665885 36 1 0 -1.773987 -2.651272 -1.335277 37 1 0 -0.383419 -3.455003 -0.582186 38 1 0 -1.027230 1.242303 -1.341141 39 1 0 -2.694826 0.040852 -2.558943 40 1 0 -5.980307 -1.250682 0.919226 41 1 0 -5.092987 -0.308968 -3.179134 42 1 0 -3.676038 1.985364 2.323239 43 1 0 3.096190 -1.142888 3.228375 44 1 0 -3.115861 4.364938 -1.053819 45 1 0 5.135627 -1.024126 2.246379 46 1 0 3.118258 -0.065419 -1.422750 47 1 0 7.289905 -0.391453 1.238454 48 1 0 5.291608 0.561465 -2.450305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445766 0.000000 3 F 8.741544 4.679108 0.000000 4 O 4.530784 4.239658 6.295585 0.000000 5 N 4.975740 3.365241 6.045192 2.987447 0.000000 6 N 2.561234 5.341782 8.682304 3.077806 4.877863 7 N 5.885699 4.489513 6.301452 2.864034 1.349073 8 N 7.045448 4.507340 5.880886 4.817474 2.186395 9 N 9.345101 12.849299 15.737205 9.506405 11.256199 10 C 3.802518 2.863682 5.661199 1.407508 2.463457 11 C 2.834354 3.114314 6.351536 2.387237 3.818184 12 C 3.569923 2.876332 6.369406 2.406409 1.450941 13 C 4.990426 2.363622 4.129373 2.416701 2.826768 14 C 3.953120 4.137453 6.363074 2.816672 5.008022 15 C 1.744474 4.162484 7.821068 2.981008 4.309381 16 C 5.225791 1.351357 3.585431 3.726018 3.282532 17 C 6.219881 3.611907 3.610862 2.754485 3.633060 18 C 2.534956 6.261659 9.942970 4.323415 5.697818 19 C 6.537309 2.337022 2.342723 4.862748 4.317581 20 C 7.374193 4.107456 2.352177 4.144219 4.592581 21 C 5.820712 3.389183 5.775714 4.225220 1.341382 22 C 1.715218 6.012924 10.130349 5.046720 5.833814 23 C 7.481081 3.588157 1.340466 4.991888 4.852129 24 C 3.980968 7.643077 11.097091 5.128715 6.702784 25 C 7.009236 5.000130 6.173477 4.079764 2.086800 26 C 4.698245 8.733453 12.402029 6.498190 7.845031 27 C 4.972982 8.059248 11.025364 4.852682 6.795146 28 C 6.073533 10.008663 13.503776 7.428582 8.890166 29 C 6.290370 9.424207 12.245827 6.035276 7.975771 30 C 6.755830 10.317455 13.431780 7.228535 8.947116 31 C 8.189497 11.716402 14.696845 8.467712 10.209135 32 H 2.789242 2.387587 6.069618 3.304504 4.041601 33 H 3.266032 3.868794 7.410729 2.536932 2.078904 34 H 3.218275 2.282845 6.428889 3.350315 2.061188 35 H 4.400738 4.967877 6.900639 2.509851 5.192260 36 H 4.818376 3.950773 5.428164 3.122473 5.134177 37 H 3.891537 4.674694 7.063041 3.837431 5.915725 38 H 5.159526 4.537297 6.319403 0.973351 2.547305 39 H 6.419175 4.489492 4.494618 2.348403 3.908832 40 H 6.954846 2.580158 2.608449 5.832436 4.986934 41 H 8.326440 5.190380 2.590348 4.773617 5.422989 42 H 5.678549 2.971488 5.834273 4.872759 2.128558 43 H 2.451325 6.819954 11.090706 6.078816 6.631671 44 H 7.964963 5.999194 6.591559 4.682924 3.127574 45 H 4.423838 8.706732 12.639712 6.987908 8.074210 46 H 4.905136 7.435425 10.099018 3.924609 6.123378 47 H 6.774301 10.870435 14.500241 8.468492 9.802989 48 H 7.116545 9.901832 12.364780 6.203295 8.291437 6 7 8 9 10 6 N 0.000000 7 N 5.225864 0.000000 8 N 7.050947 2.253728 0.000000 9 N 7.614988 10.962693 13.054521 0.000000 10 C 3.213161 2.969866 4.412068 10.375853 0.000000 11 C 2.488394 4.469007 5.834545 10.047307 1.555550 12 C 3.592381 2.427825 3.601626 10.462431 1.547725 13 C 4.647828 3.293980 4.151243 11.798498 1.531827 14 C 2.992664 5.403288 6.896044 10.063514 2.546873 15 C 1.296409 4.946087 6.476988 8.869558 2.534518 16 C 5.515009 4.082982 4.244160 12.912443 2.561572 17 C 5.450029 3.618407 4.525016 12.160316 2.551371 18 C 1.380678 6.099504 7.854518 6.862605 4.405377 19 C 6.840354 4.972992 4.703397 14.202103 3.854634 20 C 6.787296 4.587313 4.959466 13.510460 3.842508 21 C 6.102750 2.198894 1.322927 12.521068 3.526256 22 C 2.315838 6.493847 7.949657 7.761667 4.760352 23 C 7.360948 5.157724 5.022181 14.446173 4.320738 24 C 2.460718 6.876602 8.793672 5.387722 5.527526 25 C 6.533269 1.321986 1.355548 12.115349 4.072758 26 C 3.739934 8.074388 9.904317 4.831553 6.815885 27 C 2.842290 6.701465 8.799347 4.832193 5.590231 28 C 4.878185 8.967308 10.885861 3.509131 7.922000 29 C 4.226587 7.749187 9.887639 3.508720 6.891366 30 C 5.071184 8.820903 10.877303 2.595981 7.953444 31 C 6.475109 9.980684 12.062846 1.158064 9.283674 32 H 3.328745 4.933553 5.913616 10.941460 2.140781 33 H 3.036751 2.721262 4.204744 9.492260 2.159792 34 H 3.998591 3.302575 3.914414 11.070302 2.200608 35 H 2.752517 5.337565 7.093834 9.273316 2.810077 36 H 4.032754 5.492431 6.787175 11.026195 2.769338 37 H 3.215050 6.409241 7.848789 10.085229 3.494374 38 H 3.798835 2.054854 4.152378 9.743715 1.936769 39 H 5.212562 3.575159 4.906348 11.446236 2.725264 40 H 7.583422 5.777016 5.185824 15.052843 4.715120 41 H 7.523171 5.201520 5.603636 13.908937 4.717991 42 H 6.402570 3.226335 2.155260 13.076943 3.916766 43 H 3.358764 7.324507 8.677401 7.724784 5.770811 44 H 7.266221 2.101918 2.151046 12.364391 4.910877 45 H 4.092560 8.464839 10.136912 5.635982 7.100532 46 H 2.470149 5.936569 8.096284 5.651319 4.807439 47 H 5.842886 9.924024 11.780444 3.489073 8.902937 48 H 4.861863 7.898040 10.099322 3.487738 7.226020 11 12 13 14 15 11 C 0.000000 12 C 2.543210 0.000000 13 C 2.521301 2.530103 0.000000 14 C 1.530761 3.902332 3.059511 0.000000 15 C 1.507559 2.889846 3.861828 2.489960 0.000000 16 C 3.167071 3.065019 1.393659 3.839889 4.494273 17 C 3.548901 3.660670 1.395496 3.583542 4.888901 18 C 3.671033 4.426069 5.880676 4.269975 2.216375 19 C 4.441244 4.372679 2.449622 4.853308 5.829657 20 C 4.723404 4.816125 2.436818 4.643014 6.145144 21 C 4.797999 2.527901 3.431321 6.002933 5.394400 22 C 3.914091 4.506862 6.162548 4.777030 2.434705 23 C 5.056935 5.074030 2.788911 5.161389 6.512907 24 C 4.940224 5.573977 7.020019 5.312595 3.585402 25 C 5.598281 3.473950 4.010480 6.516083 6.180355 26 C 6.159373 6.719169 8.317397 6.569556 4.720259 27 C 5.225686 5.826533 7.025391 5.365164 4.128032 28 C 7.354588 7.858968 9.422870 7.643905 5.971497 29 C 6.589091 7.108354 8.299679 6.632255 5.513672 30 C 7.537827 8.027527 9.414148 7.669858 6.301562 31 C 8.921749 9.365564 10.722750 8.981876 7.721684 32 H 1.094983 2.806157 2.643843 2.158786 2.117139 33 H 2.859302 1.092720 3.455264 4.190201 2.642744 34 H 2.721723 1.089871 2.897468 4.203596 3.034250 35 H 2.160695 4.172799 3.509385 1.090494 2.738312 36 H 2.170085 4.239819 2.690719 1.092343 3.443633 37 H 2.162213 4.697333 4.009984 1.092015 2.722322 38 H 3.227616 2.450274 2.685522 3.766780 3.750373 39 H 3.735676 3.917082 2.133651 3.578371 4.908658 40 H 5.159231 5.044442 3.426075 5.644729 6.480106 41 H 5.604442 5.735424 3.423564 5.339649 6.999269 42 H 4.942206 2.860756 3.752444 6.229864 5.529386 43 H 4.948823 5.364561 7.159267 5.825708 3.494258 44 H 6.457718 4.457051 4.797676 7.243276 7.037840 45 H 6.334149 6.888913 8.583814 6.863575 4.839082 46 H 4.581593 5.217785 6.174409 4.623747 3.728515 47 H 8.291669 8.766803 10.410599 8.612618 6.866387 48 H 7.060905 7.545666 8.551026 6.972910 6.151534 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634777 6.767572 0.000000 19 C 1.383910 2.789597 7.992098 0.000000 20 C 2.756229 1.392129 8.107018 2.428115 0.000000 21 C 3.402764 4.184991 6.871047 4.129733 4.804783 22 C 6.652754 7.247269 1.368387 8.008422 8.521730 23 C 2.362364 2.386021 8.617323 1.386669 1.385384 24 C 7.911406 7.745892 1.475046 9.258595 9.117044 25 C 4.534843 4.152953 7.385226 5.131281 4.785325 26 C 9.126266 9.106679 2.508022 10.487708 10.473761 27 C 8.100020 7.516512 2.484483 9.396021 8.888748 28 C 10.322353 10.101172 3.778897 11.675175 11.479579 29 C 9.423559 8.688090 3.763899 10.701187 10.047594 30 C 10.454804 9.913700 4.266650 11.771461 11.286314 31 C 11.808818 11.139413 5.704550 13.110007 12.500631 32 H 2.766059 3.847368 4.314954 3.986226 4.812356 33 H 4.123158 4.470985 3.661015 5.449159 5.722561 34 H 2.941890 4.209878 4.682425 4.229661 5.209633 35 H 4.550409 3.773946 4.072091 5.566379 4.932700 36 H 3.379786 2.959423 5.335507 4.154843 3.803482 37 H 4.573600 4.590066 4.289799 5.531342 5.540842 38 H 3.962473 2.850688 4.918415 5.012250 4.164748 39 H 3.355142 1.083635 6.547217 3.873197 2.148269 40 H 2.153574 3.872234 8.656941 1.082684 3.413449 41 H 3.839271 2.167378 8.869572 3.400618 1.083205 42 H 3.336347 4.693611 7.096371 3.998243 5.204867 43 H 7.568382 8.282374 2.213755 8.915567 9.545280 44 H 5.409073 4.672200 8.125652 5.877949 5.187821 45 H 9.249602 9.498275 2.735423 10.614453 10.840287 46 H 7.331519 6.551567 2.673659 8.582556 7.912764 47 H 11.258277 11.134512 4.655106 12.620060 12.511623 48 H 9.762794 8.772024 4.633949 10.984701 10.096561 21 22 23 24 25 21 C 0.000000 22 C 6.838761 0.000000 23 C 4.756565 8.826555 0.000000 24 C 7.935934 2.536607 9.768561 0.000000 25 C 2.091641 7.702846 5.217712 8.163970 0.000000 26 C 9.019620 3.022340 11.072357 1.401397 9.329263 27 C 8.102164 3.766832 9.714440 1.400883 7.982194 28 C 10.096211 4.404155 12.175184 2.421992 10.203746 29 C 9.283157 4.948124 10.949286 2.422092 8.983882 30 C 10.214340 5.202875 12.118779 2.791741 10.045960 31 C 11.476810 6.616595 13.395787 4.229658 11.165088 32 H 4.769707 4.230345 4.839221 5.697244 5.924853 33 H 3.245518 3.817805 6.101954 4.694181 3.888755 34 H 2.642628 4.446260 5.187750 5.973842 4.134742 35 H 6.321534 4.870505 5.692958 4.864261 6.511087 36 H 5.984356 5.798386 4.301777 6.375723 6.462020 37 H 6.875103 4.677479 5.930373 5.330659 7.535882 38 H 3.770765 5.622563 5.056377 5.623917 3.250744 39 H 4.680018 7.217294 3.372181 7.354299 4.237137 40 H 4.582122 8.525209 2.163098 9.987332 5.830194 41 H 5.641358 9.388988 2.141595 9.781077 5.299232 42 H 1.081187 6.863192 4.882453 8.275294 3.152560 43 H 7.558616 1.079931 9.797252 2.941658 8.488975 44 H 3.136003 8.552021 5.751164 8.775835 1.080514 45 H 9.163850 2.726654 11.317429 2.162043 9.695382 46 H 7.457026 4.031382 8.803745 2.146766 7.220680 47 H 10.970489 5.067832 13.169769 3.406302 11.140356 48 H 9.612540 5.890389 11.101050 3.406751 9.088353 26 27 28 29 30 26 C 0.000000 27 C 2.416593 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791054 1.386780 2.428699 0.000000 30 C 2.407458 2.407634 1.400248 1.399201 0.000000 31 C 3.721592 3.722182 2.455587 2.455116 1.437917 32 H 6.805403 6.152862 8.075662 7.531888 8.391887 33 H 5.793992 4.974042 6.893743 6.218456 7.075117 34 H 7.004525 6.441821 8.237085 7.763173 8.570237 35 H 6.184707 4.663396 7.125256 5.846807 6.979286 36 H 7.651411 6.350151 8.709235 7.585795 8.679498 37 H 6.461323 5.534626 7.555014 6.775405 7.690676 38 H 6.962721 5.268613 7.825780 6.358734 7.562024 39 H 8.745092 6.945797 9.631657 8.025447 9.311140 40 H 11.158237 10.231457 12.394066 11.563459 12.578621 41 H 11.162350 9.422324 12.094443 10.502108 11.793564 42 H 9.289224 8.602814 10.445396 9.838468 10.693790 43 H 2.915835 4.304325 4.246505 5.302451 5.276725 44 H 9.947859 8.450073 10.721543 9.342844 10.443843 45 H 1.084492 3.404088 2.133905 3.875420 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394218 47 H 2.149121 3.875455 1.084096 3.409443 2.157037 48 H 3.875229 2.150562 3.409329 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801112 0.000000 33 H 8.400821 3.328628 0.000000 34 H 9.948973 2.561695 1.782501 0.000000 35 H 8.227865 3.061642 4.270761 4.700116 0.000000 36 H 9.964121 2.502121 4.748388 4.521391 1.777445 37 H 9.003275 2.487975 4.909411 4.831373 1.774742 38 H 8.742593 4.038742 2.568752 3.507328 3.451257 39 H 10.468136 4.301959 4.513896 4.670611 3.444764 40 H 13.943661 4.520825 6.127486 4.696051 6.452360 41 H 12.943747 5.786644 6.577111 6.217017 5.484000 42 H 12.002937 4.678466 3.636144 2.534501 6.707397 43 H 6.618756 5.166366 4.632622 5.208104 5.933106 44 H 11.474889 6.865007 4.778423 5.186547 7.124988 45 H 4.587308 6.825581 5.997922 7.008230 6.640100 46 H 4.600529 5.593222 4.470885 5.942164 3.823057 47 H 2.674486 8.950893 7.788165 9.076967 8.139960 48 H 2.673190 8.068400 6.704362 8.303150 6.075154 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964543 4.801582 0.000000 39 H 3.097230 4.633700 2.389018 0.000000 40 H 4.973687 6.199873 5.988089 4.955816 0.000000 41 H 4.461161 6.230706 4.723880 2.501636 4.297757 42 H 6.204912 6.991454 4.582140 5.345990 4.213420 43 H 6.842569 5.654549 6.600924 8.272252 9.366247 44 H 7.148919 8.296997 3.767730 4.597868 6.605540 45 H 7.951014 6.661066 7.482499 9.248854 11.197172 46 H 5.534288 4.945459 4.347627 5.924033 9.469614 47 H 9.689428 8.460495 8.859921 10.691210 13.301831 48 H 7.841403 7.199154 6.451472 8.004122 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127627 0.000000 43 H 10.431404 7.514539 0.000000 44 H 5.501944 4.169016 9.341462 0.000000 45 H 11.600524 9.311733 2.266655 10.393285 0.000000 46 H 8.400520 8.024999 4.774347 7.656919 4.295510 47 H 13.147543 11.272885 4.702307 11.668665 2.461118 48 H 10.446466 10.258308 6.322348 9.332851 4.959563 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484412 4.302115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894037 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5857180040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-66136.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3100 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2829 2535. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 5 cycles NFock= 5 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 0.000001751 -0.000003797 -0.000002161 2 9 0.000000329 -0.000002480 0.000000107 3 9 0.000000971 0.000001340 0.000001250 4 8 -0.000001509 0.000001782 0.000001465 5 7 0.000003642 -0.000001579 0.000003556 6 7 0.000002000 -0.000000110 -0.000003224 7 7 -0.000001186 -0.000001291 0.000003704 8 7 -0.000002907 -0.000002815 0.000003067 9 7 0.000000521 0.000003190 -0.000001822 10 6 -0.000000706 0.000000239 -0.000000173 11 6 0.000000037 -0.000001773 -0.000002230 12 6 -0.000001858 -0.000001277 0.000001867 13 6 0.000001808 0.000001211 -0.000000413 14 6 0.000000096 0.000001137 -0.000002899 15 6 -0.000001115 -0.000001471 0.000000869 16 6 -0.000002251 -0.000001064 0.000000014 17 6 0.000000016 0.000001885 0.000001130 18 6 -0.000000630 -0.000001835 -0.000002434 19 6 0.000002663 -0.000000721 0.000002714 20 6 -0.000000675 0.000002295 0.000001429 21 6 -0.000000379 -0.000001305 0.000004354 22 6 0.000000568 -0.000002107 -0.000001871 23 6 -0.000002089 0.000001131 -0.000001755 24 6 0.000000243 0.000000062 -0.000001535 25 6 0.000000730 0.000002857 0.000007334 26 6 0.000000504 -0.000001434 -0.000001449 27 6 -0.000000165 0.000001200 -0.000001111 28 6 0.000000952 -0.000000444 -0.000001433 29 6 -0.000000460 0.000002321 -0.000001524 30 6 -0.000000188 0.000001580 -0.000002041 31 6 -0.000001977 0.000001286 -0.000000125 32 1 0.000000879 -0.000001149 -0.000002419 33 1 0.000000159 -0.000001575 0.000000719 34 1 0.000001262 -0.000002047 0.000001270 35 1 -0.000000193 0.000002053 -0.000002393 36 1 0.000000049 0.000001574 -0.000002487 37 1 0.000000091 0.000000747 -0.000003768 38 1 -0.000000733 0.000001043 0.000001921 39 1 -0.000000585 0.000002972 0.000000608 40 1 -0.000000232 -0.000001573 -0.000000344 41 1 -0.000000827 0.000003439 0.000000934 42 1 0.000001252 -0.000002783 0.000003716 43 1 0.000000698 -0.000003721 -0.000001942 44 1 -0.000000399 0.000000871 0.000005983 45 1 0.000000631 -0.000002194 -0.000002841 46 1 -0.000000423 0.000001933 -0.000000651 47 1 0.000000261 -0.000000910 -0.000002500 48 1 -0.000000625 0.000003307 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007334 RMS 0.000001953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001898 RMS 0.000000496 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.21D-10 DEPred=-5.47D-10 R= 9.53D-01 Trust test= 9.53D-01 RLast= 3.72D-04 DXMaxT set to 1.65D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00090 0.00268 0.00446 0.00519 0.00737 Eigenvalues --- 0.00835 0.00938 0.01338 0.01354 0.01511 Eigenvalues --- 0.01552 0.01795 0.01811 0.02053 0.02086 Eigenvalues --- 0.02098 0.02147 0.02151 0.02178 0.02184 Eigenvalues --- 0.02187 0.02197 0.02204 0.02209 0.02214 Eigenvalues --- 0.02237 0.02256 0.02273 0.02281 0.02295 Eigenvalues --- 0.02438 0.02501 0.02556 0.02795 0.03975 Eigenvalues --- 0.04600 0.04884 0.05221 0.05464 0.05647 Eigenvalues --- 0.05712 0.05811 0.05863 0.06697 0.07137 Eigenvalues --- 0.07612 0.08201 0.08475 0.09246 0.12514 Eigenvalues --- 0.14808 0.15491 0.15940 0.15982 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16020 0.16054 0.16171 0.16476 0.17107 Eigenvalues --- 0.17396 0.19326 0.20342 0.21766 0.22037 Eigenvalues --- 0.22519 0.22743 0.23416 0.23944 0.24089 Eigenvalues --- 0.24294 0.24577 0.24871 0.24930 0.25015 Eigenvalues --- 0.25229 0.25279 0.25978 0.26156 0.27500 Eigenvalues --- 0.28284 0.28627 0.29411 0.30663 0.31534 Eigenvalues --- 0.32623 0.33048 0.33994 0.34074 0.34516 Eigenvalues --- 0.34569 0.34598 0.34872 0.34925 0.35161 Eigenvalues --- 0.35470 0.35479 0.35532 0.35559 0.35626 Eigenvalues --- 0.35707 0.35862 0.36007 0.36170 0.36497 Eigenvalues --- 0.37070 0.39935 0.39981 0.41897 0.42649 Eigenvalues --- 0.43018 0.43807 0.44270 0.45791 0.46226 Eigenvalues --- 0.46726 0.46922 0.47285 0.47554 0.47595 Eigenvalues --- 0.48096 0.49254 0.49546 0.50739 0.52707 Eigenvalues --- 0.53231 0.53931 0.55100 0.56820 0.61247 Eigenvalues --- 0.64165 0.65875 1.30416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.67590251D-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= 8.99510163D-04 Quartic linear search produced a step of -0.08724. Iteration 1 RMS(Cart)= 0.00004556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00001 -0.00001 3.29657 R2 3.24129 -0.00000 -0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55369 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 -0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00001 -0.00001 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49997 0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93956 0.00000 0.00000 0.00000 0.00000 2.93956 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84888 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63363 0.00000 -0.00000 0.00001 0.00001 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 -0.00000 0.00000 0.00000 2.63075 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 -0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62042 0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64608 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64410 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26347 0.00000 0.00000 -0.00001 -0.00001 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92927 -0.00000 0.00000 -0.00001 -0.00001 1.92926 A12 1.92116 0.00000 0.00000 0.00001 0.00001 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92834 0.00000 0.00000 -0.00000 0.00000 1.92834 A15 1.94112 0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91085 0.00000 -0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89429 -0.00000 -0.00000 -0.00000 -0.00000 1.89428 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91130 -0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03547 -0.00000 -0.00000 0.00000 0.00000 2.03547 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91805 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91859 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 -0.00000 0.00001 0.00001 2.11377 A38 2.18063 -0.00000 0.00000 -0.00001 -0.00001 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12739 0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04212 A49 2.11460 0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12647 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 0.00000 0.00000 2.10957 A59 2.25235 0.00000 -0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13471 -0.00000 -0.00000 0.00000 0.00000 2.13471 A63 2.11784 0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 -0.00000 0.00000 0.00000 2.00082 A67 2.12477 -0.00000 0.00000 -0.00001 -0.00001 2.12476 A68 2.15759 0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07706 -0.00000 -0.00000 0.00000 0.00000 2.07706 A74 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10241 0.00000 -0.00000 0.00000 0.00000 2.10241 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10056 A82 2.09101 -0.00000 -0.00000 0.00000 0.00000 2.09101 A83 2.09161 0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14178 0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00620 0.00000 0.00000 0.00001 0.00001 0.00622 D2 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D3 -0.00609 -0.00000 -0.00000 -0.00001 -0.00001 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 0.00000 3.12666 D5 -2.90085 -0.00000 -0.00000 -0.00001 -0.00001 -2.90086 D6 -0.82198 0.00000 -0.00000 -0.00000 -0.00000 -0.82199 D7 1.30001 -0.00000 -0.00000 -0.00001 -0.00001 1.30000 D8 3.02906 -0.00000 0.00000 -0.00003 -0.00003 3.02903 D9 0.01395 0.00000 0.00000 0.00001 0.00001 0.01396 D10 -1.01973 0.00000 0.00000 -0.00001 -0.00001 -1.01974 D11 1.05776 -0.00000 0.00000 -0.00002 -0.00002 1.05774 D12 3.12701 -0.00000 0.00000 -0.00002 -0.00002 3.12700 D13 1.96685 -0.00000 0.00000 -0.00006 -0.00006 1.96679 D14 -2.23884 -0.00000 0.00000 -0.00007 -0.00007 -2.23891 D15 -0.16959 -0.00000 0.00000 -0.00007 -0.00006 -0.16965 D16 -0.01977 0.00000 0.00000 0.00001 0.00001 -0.01975 D17 3.12908 0.00000 -0.00000 0.00000 0.00000 3.12908 D18 -3.01921 0.00000 -0.00000 0.00006 0.00006 -3.01916 D19 0.12964 0.00000 -0.00000 0.00005 0.00004 0.12968 D20 -0.00440 -0.00000 -0.00000 -0.00001 -0.00001 -0.00441 D21 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 -0.00000 0.00001 0.00001 -0.00050 D23 -3.13492 0.00000 0.00000 -0.00000 0.00000 -3.13492 D24 -0.00401 -0.00000 -0.00000 -0.00003 -0.00003 -0.00404 D25 3.13236 0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01598 -0.00000 -0.00000 -0.00003 -0.00003 0.01595 D27 -3.13328 -0.00000 -0.00000 -0.00001 -0.00002 -3.13330 D28 -0.00734 0.00000 0.00000 0.00003 0.00004 -0.00730 D29 3.13959 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 -0.00000 0.00001 0.00001 -0.92972 D31 1.22382 -0.00000 -0.00000 0.00000 0.00000 1.22383 D32 -3.00989 0.00000 -0.00000 0.00000 0.00000 -3.00989 D33 -2.99582 0.00000 -0.00000 0.00001 0.00001 -2.99581 D34 -0.84228 0.00000 -0.00000 0.00000 0.00000 -0.84227 D35 1.20720 0.00000 -0.00000 0.00000 0.00000 1.20720 D36 1.16423 -0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29036 -0.00000 0.00000 0.00000 0.00000 1.29036 D40 -0.79008 -0.00000 0.00000 0.00001 0.00001 -0.79007 D41 -2.90141 -0.00000 0.00000 0.00001 0.00001 -2.90141 D42 -2.94505 -0.00000 0.00000 0.00001 0.00001 -2.94504 D43 1.25770 0.00000 0.00000 0.00001 0.00001 1.25771 D44 -0.85364 -0.00000 0.00000 0.00001 0.00001 -0.85363 D45 -0.83220 0.00000 0.00000 0.00002 0.00002 -0.83218 D46 -2.91264 0.00000 0.00000 0.00002 0.00002 -2.91262 D47 1.25922 0.00000 0.00000 0.00002 0.00002 1.25924 D48 -3.04300 0.00000 0.00000 0.00001 0.00001 -3.04299 D49 0.09973 0.00000 0.00000 0.00000 0.00000 0.09973 D50 1.18181 0.00000 0.00000 0.00001 0.00001 1.18182 D51 -1.95865 0.00000 0.00000 0.00000 0.00000 -1.95865 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10590 0.00000 -0.00000 0.00003 0.00002 1.10592 D55 -0.99529 0.00000 -0.00000 0.00003 0.00002 -0.99527 D56 -3.08751 0.00000 -0.00000 0.00003 0.00002 -3.08749 D57 -1.06344 -0.00000 -0.00000 0.00002 0.00002 -1.06342 D58 3.11856 -0.00000 -0.00000 0.00002 0.00002 3.11858 D59 1.02634 -0.00000 -0.00000 0.00002 0.00002 1.02636 D60 -3.12914 0.00000 -0.00000 0.00003 0.00002 -3.12911 D61 1.05286 0.00000 -0.00000 0.00003 0.00003 1.05289 D62 -1.03936 0.00000 -0.00000 0.00003 0.00002 -1.03933 D63 1.86189 0.00000 -0.00000 0.00001 0.00001 1.86190 D64 -1.28325 -0.00000 -0.00000 -0.00000 -0.00001 -1.28325 D65 -2.25644 0.00000 -0.00000 0.00001 0.00001 -2.25643 D66 0.88160 -0.00000 -0.00000 -0.00000 -0.00000 0.88160 D67 -0.17300 0.00000 -0.00000 0.00001 0.00001 -0.17299 D68 2.96505 -0.00000 -0.00000 -0.00001 -0.00001 2.96504 D69 0.00754 0.00000 -0.00000 0.00000 0.00000 0.00754 D70 3.14035 0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13514 0.00000 -0.00000 0.00001 0.00001 -3.13513 D72 -0.00233 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13408 -0.00000 -0.00000 0.00000 0.00000 3.13408 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00512 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00001 -0.00001 -3.12671 D87 3.13893 0.00000 -0.00000 0.00001 0.00001 3.13894 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95744 -0.00000 0.00001 -0.00008 -0.00007 -2.95750 D90 0.18422 -0.00000 0.00001 -0.00008 -0.00007 0.18415 D91 0.19224 0.00000 0.00002 -0.00009 -0.00007 0.19217 D92 -2.94929 0.00000 0.00002 -0.00009 -0.00007 -2.94936 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02097 -0.00000 0.00000 -0.00001 -0.00001 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00001 -0.00001 -3.12069 D105 3.13523 0.00000 -0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 -0.00000 0.00000 0.00000 -0.00346 D107 -0.00630 -0.00000 -0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12444 0.00000 -0.00000 0.00001 0.00001 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 -0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 -0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.930144D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549786 2.613147 2 9 0 -3.555812 -0.925803 1.739877 3 9 0 -6.938361 -0.987090 -1.492560 4 8 0 -0.783364 0.307712 -1.220980 5 7 0 -2.204905 2.004740 0.785041 6 7 0 1.569474 -1.036494 0.238546 7 7 0 -1.995536 2.742843 -0.324627 8 7 0 -3.831017 3.466138 0.764939 9 7 0 8.697615 0.778788 -1.731831 10 6 0 -1.506811 -0.179105 -0.116121 11 6 0 -0.867423 -1.537314 0.291544 12 6 0 -1.388691 0.834267 1.047744 13 6 0 -2.976226 -0.397409 -0.489831 14 6 0 -0.783723 -2.490950 -0.902946 15 6 0 0.499034 -1.348825 0.899824 16 6 0 -3.934701 -0.765149 0.452710 17 6 0 -3.420004 -0.236719 -1.803088 18 6 0 2.669533 -0.932275 1.066357 19 6 0 -5.270010 -0.969442 0.152019 20 6 0 -4.751642 -0.432646 -2.158585 21 6 0 -3.307905 2.438417 1.413230 22 6 0 2.416827 -1.173176 2.389456 23 6 0 -5.651484 -0.795747 -1.169784 24 6 0 3.974366 -0.574135 0.479064 25 6 0 -2.994490 3.608114 -0.292213 26 6 0 5.158470 -0.666087 1.222945 27 6 0 4.034988 -0.132625 -0.849043 28 6 0 6.375832 -0.316979 0.660373 29 6 0 5.247876 0.217494 -1.423047 30 6 0 6.421643 0.126963 -0.666848 31 6 0 7.682361 0.488001 -1.256630 32 1 0 -1.519055 -1.968850 1.058446 33 1 0 -0.344521 1.144787 1.133311 34 1 0 -1.720195 0.407360 1.994144 35 1 0 -0.125928 -2.073311 -1.665876 36 1 0 -1.773971 -2.651232 -1.335303 37 1 0 -0.383428 -3.454993 -0.582196 38 1 0 -1.027242 1.242325 -1.341118 39 1 0 -2.694808 0.040886 -2.558927 40 1 0 -5.980315 -1.250661 0.919214 41 1 0 -5.092969 -0.308923 -3.179134 42 1 0 -3.676089 1.985300 2.323224 43 1 0 3.096211 -1.142927 3.228368 44 1 0 -3.115920 4.364905 -1.053811 45 1 0 5.135622 -1.024010 2.246415 46 1 0 3.118281 -0.065547 -1.422793 47 1 0 7.289900 -0.391346 1.238485 48 1 0 5.291631 0.561330 -2.450353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741559 4.679106 0.000000 4 O 4.530797 4.239658 6.295573 0.000000 5 N 4.975770 3.365225 6.045173 2.987441 0.000000 6 N 2.561231 5.341798 8.682305 3.077816 4.877878 7 N 5.885729 4.489499 6.301427 2.864031 1.349073 8 N 7.045486 4.507260 5.880742 4.817439 2.186397 9 N 9.345100 12.849313 15.737195 9.506411 11.256222 10 C 3.802529 2.863685 5.661197 1.407508 2.463454 11 C 2.834355 3.114329 6.351539 2.387240 3.818185 12 C 3.569951 2.876336 6.369405 2.406406 1.450939 13 C 4.990441 2.363625 4.129371 2.416695 2.826757 14 C 3.953113 4.137472 6.363081 2.816674 5.008022 15 C 1.744469 4.162501 7.821073 2.981019 4.309392 16 C 5.225813 1.351357 3.585429 3.726015 3.282517 17 C 6.219890 3.611908 3.610862 2.754473 3.633045 18 C 2.534954 6.261677 9.942971 4.323422 5.697837 19 C 6.537330 2.337022 2.342722 4.862740 4.317562 20 C 7.374205 4.107459 2.352177 4.144208 4.592565 21 C 5.820746 3.389120 5.775632 4.225195 1.341382 22 C 1.715219 6.012950 10.130361 5.046732 5.833841 23 C 7.481098 3.588159 1.340465 4.991877 4.852111 24 C 3.980968 7.643095 11.097092 5.128724 6.702806 25 C 7.009269 5.000087 6.173398 4.079747 2.086799 26 C 4.698241 8.733464 12.402029 6.498189 7.845022 27 C 4.972986 8.059274 11.025362 4.852706 6.795207 28 C 6.073529 10.008674 13.503773 7.428581 8.890161 29 C 6.290372 9.424231 12.245824 6.035299 7.975829 30 C 6.755830 10.317473 13.431776 7.228545 8.947142 31 C 8.189496 11.716417 14.696839 8.467720 10.209160 32 H 2.789245 2.387608 6.069626 3.304506 4.041603 33 H 3.266076 3.868806 7.410723 2.536921 2.078904 34 H 3.218296 2.282863 6.428907 3.350314 2.061188 35 H 4.400715 4.967900 6.900663 2.509866 5.192267 36 H 4.818378 3.950797 5.428169 3.122454 5.134163 37 H 3.891528 4.674702 7.063034 3.837439 5.915724 38 H 5.159545 4.537287 6.319379 0.973351 2.547296 39 H 6.419175 4.489491 4.494621 2.348386 3.908817 40 H 6.954875 2.580162 2.608442 5.832431 4.986918 41 H 8.326449 5.190382 2.590350 4.773605 5.422973 42 H 5.678584 2.971411 5.834186 4.872734 2.128560 43 H 2.451327 6.819982 11.090720 6.078829 6.631703 44 H 7.964995 5.999149 6.591464 4.682903 3.127572 45 H 4.423831 8.706736 12.639713 6.987898 8.074173 46 H 4.905143 7.435459 10.099017 3.924651 6.123474 47 H 6.774296 10.870442 14.500239 8.468486 9.802967 48 H 7.116549 9.901860 12.364775 6.203326 8.291517 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050963 2.253731 0.000000 9 N 7.614987 10.962719 13.054590 0.000000 10 C 3.213165 2.969866 4.412029 10.375856 0.000000 11 C 2.488393 4.469010 5.834511 10.047304 1.555551 12 C 3.592393 2.427823 3.601622 10.462441 1.547727 13 C 4.647832 3.293968 4.151158 11.798498 1.531828 14 C 2.992655 5.403289 6.895994 10.063499 2.546876 15 C 1.296411 4.946101 6.476991 8.869559 2.534523 16 C 5.515019 4.082967 4.244058 12.912450 2.561575 17 C 5.450027 3.618389 4.524913 12.160305 2.551369 18 C 1.380675 6.099525 7.854556 6.862606 4.405380 19 C 6.840360 4.972970 4.703269 14.202103 3.854633 20 C 6.787295 4.587292 4.959340 13.510448 3.842508 21 C 6.102763 2.198894 1.322927 12.521114 3.526227 22 C 2.315838 6.493874 7.949707 7.761666 4.760360 23 C 7.360950 5.157700 5.022044 14.446166 4.320737 24 C 2.460718 6.876627 8.793722 5.387720 5.527531 25 C 6.533288 1.321988 1.355546 12.115399 4.072741 26 C 3.739939 8.074379 9.904339 4.831553 6.815880 27 C 2.842286 6.701534 8.799436 4.832191 5.590248 28 C 4.878188 8.967304 10.885894 3.509133 7.921996 29 C 4.226585 7.749254 9.887733 3.508717 6.891382 30 C 5.071185 8.820932 10.877368 2.595980 7.953449 31 C 6.475109 9.980713 12.062915 1.158064 9.283678 32 H 3.328744 4.933556 5.913579 10.941458 2.140782 33 H 3.036769 2.721254 4.204762 9.492271 2.159789 34 H 3.998594 3.302574 3.914414 11.070303 2.200612 35 H 2.752490 5.337576 7.093803 9.273281 2.810088 36 H 4.032741 5.492413 6.787096 11.026168 2.769330 37 H 3.215055 6.409243 7.848738 10.085232 3.494375 38 H 3.798854 2.054848 4.152345 9.743735 1.936767 39 H 5.212552 3.575143 4.906262 11.446217 2.725258 40 H 7.583435 5.776995 5.185699 15.052851 4.715123 41 H 7.523167 5.201498 5.603510 13.908918 4.717990 42 H 6.402582 3.226336 2.155258 13.076991 3.916736 43 H 3.358764 7.324539 8.677468 7.724784 5.770821 44 H 7.266238 2.101917 2.151046 12.364447 4.910857 45 H 4.092568 8.464801 10.136904 5.635984 7.100518 46 H 2.470140 5.936678 8.096402 5.651316 4.807470 47 H 5.842891 9.924000 11.780459 3.489076 8.902928 48 H 4.861859 7.898133 10.099441 3.487734 7.226043 11 12 13 14 15 11 C 0.000000 12 C 2.543217 0.000000 13 C 2.521305 2.530105 0.000000 14 C 1.530762 3.902339 3.059517 0.000000 15 C 1.507560 2.889858 3.861834 2.489959 0.000000 16 C 3.167082 3.065023 1.393661 3.839903 4.494285 17 C 3.548900 3.660667 1.395494 3.583544 4.888903 18 C 3.671031 4.426082 5.880680 4.269965 2.216374 19 C 4.441251 4.372680 2.449621 4.853319 5.829666 20 C 4.723407 4.816124 2.436818 4.643019 6.145148 21 C 4.797976 2.527897 3.431263 6.002902 5.394402 22 C 3.914095 4.506882 6.162559 4.777025 2.434705 23 C 5.056940 5.074031 2.788910 5.161396 6.512914 24 C 4.940223 5.573991 7.020023 5.312584 3.585404 25 C 5.598268 3.473946 4.010436 6.516062 6.180365 26 C 6.159378 6.719157 8.317396 6.569567 4.720264 27 C 5.225680 5.826575 7.025401 5.365127 4.128033 28 C 7.354591 7.858959 9.422867 7.643909 5.971499 29 C 6.589086 7.108392 8.299689 6.632221 5.513673 30 C 7.537826 8.027541 9.414151 7.669844 6.301564 31 C 8.921747 9.365577 10.722752 8.981861 7.721685 32 H 1.094983 2.806167 2.643849 2.158787 2.117138 33 H 2.859312 1.092719 3.455261 4.190206 2.642764 34 H 2.721731 1.089870 2.897481 4.203606 3.034254 35 H 2.160694 4.172806 3.509405 1.090494 2.738297 36 H 2.170086 4.239818 2.690717 1.092343 3.443633 37 H 2.162213 4.697341 4.009981 1.092014 2.722327 38 H 3.227618 2.450269 2.685508 3.766781 3.750387 39 H 3.735670 3.917074 2.133648 3.578367 4.908654 40 H 5.159244 5.044448 3.426076 5.644745 6.480121 41 H 5.604444 5.735422 3.423563 5.339651 6.999271 42 H 4.942179 2.860754 3.752385 6.229829 5.529386 43 H 4.948826 5.364584 7.159280 5.825703 3.494258 44 H 6.457701 4.457046 4.797627 7.243248 7.037848 45 H 6.334158 6.888880 8.583807 6.863603 4.839087 46 H 4.581581 5.217856 6.174428 4.623684 3.728513 47 H 8.291675 8.766781 10.410593 8.612634 6.866391 48 H 7.060896 7.545719 8.551040 6.972862 6.151534 16 17 18 19 20 16 C 0.000000 17 C 2.373347 0.000000 18 C 6.634787 6.767567 0.000000 19 C 1.383908 2.789597 7.992105 0.000000 20 C 2.756231 1.392130 8.107017 2.428116 0.000000 21 C 3.402691 4.184928 6.871074 4.129650 4.804710 22 C 6.652773 7.247273 1.368388 8.008439 8.521738 23 C 2.362365 2.386020 8.617325 1.386671 1.385382 24 C 7.911418 7.745888 1.475048 9.258602 9.117041 25 C 4.534791 4.152895 7.385256 5.131213 4.785255 26 C 9.126272 9.106671 2.508024 10.487712 10.473756 27 C 8.100037 7.516511 2.484485 9.396030 8.888745 28 C 10.322358 10.101162 3.778897 11.675178 11.479573 29 C 9.423575 8.688088 3.763901 10.701195 10.047590 30 C 10.454814 9.913693 4.266651 11.771465 11.286308 31 C 11.808826 11.139405 5.704551 13.110010 12.500622 32 H 2.766073 3.847371 4.314953 3.986238 4.812362 33 H 4.123162 4.470972 3.661037 5.449160 5.722551 34 H 2.941909 4.209888 4.682427 4.229680 5.209648 35 H 4.550433 3.773968 4.072059 5.566403 4.932725 36 H 3.379801 2.959412 5.335495 4.154857 3.803478 37 H 4.573601 4.590060 4.289802 5.531339 5.540837 38 H 3.962460 2.850666 4.918432 5.012230 4.164725 39 H 3.355143 1.083635 6.547204 3.873197 2.148272 40 H 2.153575 3.872234 8.656956 1.082684 3.413448 41 H 3.839274 2.167379 8.869566 3.400620 1.083205 42 H 3.336266 4.693548 7.096399 3.998151 5.204794 43 H 7.568403 8.282380 2.213758 8.915586 9.545290 44 H 5.409016 4.672132 8.125681 5.877873 5.187736 45 H 9.249603 9.498265 2.735425 10.614455 10.840283 46 H 7.331542 6.551572 2.673660 8.582569 7.912765 47 H 11.258279 11.134501 4.655107 12.620061 12.511616 48 H 9.762813 8.772024 4.633951 10.984710 10.096556 21 22 23 24 25 21 C 0.000000 22 C 6.838800 0.000000 23 C 4.756485 8.826568 0.000000 24 C 7.935970 2.536607 9.768562 0.000000 25 C 2.091639 7.702885 5.217638 8.164008 0.000000 26 C 9.019627 3.022333 11.072357 1.401398 9.329269 27 C 8.102236 3.766838 9.714441 1.400884 7.982278 28 C 10.096226 4.404149 12.175181 2.421991 10.203759 29 C 9.283230 4.948129 10.949285 2.422092 8.983968 30 C 10.214384 5.202875 12.118776 2.791741 10.046010 31 C 11.476856 6.616593 13.395783 4.229657 11.165140 32 H 4.769682 4.230349 4.839231 5.697244 5.924839 33 H 3.245532 3.817839 6.101949 4.694200 3.888758 34 H 2.642628 4.446270 5.187769 5.973845 4.134741 35 H 6.321516 4.870479 5.692982 4.864228 6.511082 36 H 5.984306 5.798385 4.301782 6.375707 6.461974 37 H 6.875069 4.677482 5.930368 5.330665 7.535861 38 H 3.770742 5.622583 5.056354 5.623938 3.250726 39 H 4.679965 7.217289 3.372181 7.354286 4.237088 40 H 4.582044 8.525234 2.163097 9.987347 5.830128 41 H 5.641289 9.388992 2.141594 9.781070 5.299161 42 H 1.081186 6.863234 4.882368 8.275331 3.152556 43 H 7.558668 1.079931 9.797268 2.941659 8.489023 44 H 3.136002 8.552059 5.751075 8.775875 1.080514 45 H 9.163829 2.726638 11.317429 2.162044 9.695356 46 H 7.457127 4.031393 8.803749 2.146766 7.220801 47 H 10.970486 5.067823 13.169766 3.406302 11.140350 48 H 9.612635 5.890395 11.101049 3.406751 9.088468 26 27 28 29 30 26 C 0.000000 27 C 2.416595 0.000000 28 C 1.385761 2.791392 0.000000 29 C 2.791054 1.386780 2.428700 0.000000 30 C 2.407458 2.407634 1.400250 1.399200 0.000000 31 C 3.721591 3.722181 2.455587 2.455115 1.437916 32 H 6.805409 6.152856 8.075666 7.531883 8.391886 33 H 5.793980 4.974094 6.893734 6.218500 7.075133 34 H 7.004503 6.441850 8.237067 7.763199 8.570241 35 H 6.184694 4.663336 7.125239 5.846753 6.979252 36 H 7.651417 6.350105 8.709234 7.585751 8.679475 37 H 6.461360 5.534595 7.555045 6.775380 7.690681 38 H 6.962722 5.268663 7.825784 6.358781 7.562047 39 H 8.745076 6.945788 9.631639 8.025437 9.311125 40 H 11.158249 10.231473 12.394076 11.563474 12.578633 41 H 11.162342 9.422315 12.094432 10.502097 11.793552 42 H 9.289236 8.602883 10.445414 9.838538 10.693836 43 H 2.915821 4.304335 4.246494 5.302459 5.276726 44 H 9.947866 8.450160 10.721559 9.342935 10.443897 45 H 1.084492 3.404089 2.133904 3.875421 3.386103 46 H 3.394548 1.083532 3.874847 2.148322 3.394217 47 H 2.149120 3.875456 1.084096 3.409443 2.157038 48 H 3.875229 2.150562 3.409330 1.084203 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400835 3.328644 0.000000 34 H 9.948975 2.561710 1.782501 0.000000 35 H 8.227830 3.061641 4.270760 4.700123 0.000000 36 H 9.964095 2.502132 4.748383 4.521404 1.777446 37 H 9.003279 2.487966 4.909425 4.831381 1.774742 38 H 8.742616 4.038742 2.568740 3.507324 3.451272 39 H 10.468120 4.301956 4.513876 4.670613 3.444781 40 H 13.943671 4.520843 6.127494 4.696076 6.452386 41 H 12.943732 5.786649 6.577099 6.217031 5.484024 42 H 12.002985 4.678436 3.636166 2.534504 6.707375 43 H 6.618755 5.166371 4.632659 5.208115 5.933078 44 H 11.474947 6.864988 4.778422 5.186545 7.124977 45 H 4.587307 6.825593 5.997887 7.008187 6.640103 46 H 4.600528 5.593210 4.470971 5.942218 3.822970 47 H 2.674486 8.950901 7.788141 9.076936 8.139953 48 H 2.673190 8.068391 6.704422 8.303190 6.075088 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964521 4.801589 0.000000 39 H 3.097208 4.633693 2.388994 0.000000 40 H 4.973708 6.199875 5.988072 4.955816 0.000000 41 H 4.461152 6.230700 4.723856 2.501640 4.297757 42 H 6.204861 6.991414 4.582118 5.345938 4.213329 43 H 6.842569 5.654550 6.600947 8.272249 9.366276 44 H 7.148863 8.296971 3.767708 4.597809 6.605465 45 H 7.951040 6.661129 7.482484 9.248835 11.197182 46 H 5.534216 4.945393 4.347708 5.924030 9.469633 47 H 9.689439 8.460543 8.859915 10.691191 13.301841 48 H 7.841340 7.199108 6.451536 8.004115 11.903531 41 42 43 44 45 41 H 0.000000 42 H 6.127557 0.000000 43 H 10.431411 7.514595 0.000000 44 H 5.501853 4.169014 9.341512 0.000000 45 H 11.600518 9.311718 2.266621 10.393260 0.000000 46 H 8.400512 8.025091 4.774363 7.657044 4.295510 47 H 13.147532 11.272889 4.702291 11.668660 2.461118 48 H 10.446453 10.258398 6.322360 9.332975 4.959564 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484412 4.302115 0.000000 Symmetry turned off 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 0.0617288 0.0598151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5868696980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2246 2048. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000002023 -0.000002636 -0.000000289 2 9 0.000000763 -0.000002515 0.000000048 3 9 0.000000398 0.000001360 0.000000830 4 8 -0.000000290 0.000001317 0.000001680 5 7 0.000002789 -0.000001282 0.000004315 6 7 -0.000000190 0.000000619 -0.000002976 7 7 -0.000001762 0.000001520 0.000005672 8 7 0.000000488 -0.000000006 0.000006820 9 7 0.000000434 0.000002960 -0.000001620 10 6 -0.000001377 0.000000505 -0.000000971 11 6 0.000000422 -0.000001645 -0.000001927 12 6 -0.000000515 -0.000002432 0.000001988 13 6 0.000001346 0.000000313 0.000002424 14 6 -0.000000055 0.000002144 -0.000002182 15 6 -0.000000374 -0.000001842 -0.000002427 16 6 -0.000000351 -0.000000589 -0.000001482 17 6 -0.000000673 0.000001748 0.000000390 18 6 0.000001985 -0.000001682 -0.000001028 19 6 0.000000898 -0.000000756 0.000001339 20 6 0.000000262 0.000002663 0.000000893 21 6 -0.000002462 -0.000002842 0.000002762 22 6 -0.000000540 -0.000002793 -0.000003045 23 6 -0.000001704 0.000000689 0.000000454 24 6 -0.000000513 0.000000134 -0.000001803 25 6 -0.000000089 -0.000000571 0.000002084 26 6 -0.000000624 -0.000001627 -0.000001554 27 6 0.000000101 0.000000903 0.000000069 28 6 0.000001889 0.000000230 -0.000002873 29 6 -0.000000567 0.000002546 -0.000002110 30 6 -0.000000540 0.000000862 -0.000000504 31 6 -0.000001407 0.000001810 -0.000000694 32 1 0.000000276 -0.000001131 -0.000002271 33 1 0.000000259 -0.000001545 0.000001056 34 1 0.000001016 -0.000002303 0.000001372 35 1 -0.000000257 0.000001885 -0.000002653 36 1 -0.000000089 0.000001448 -0.000002590 37 1 0.000000244 0.000000575 -0.000003851 38 1 -0.000000363 0.000001219 0.000001684 39 1 -0.000001049 0.000002783 0.000000451 40 1 0.000000030 -0.000001536 -0.000000252 41 1 -0.000000807 0.000003421 0.000001034 42 1 0.000001298 -0.000003308 0.000003666 43 1 0.000000529 -0.000003843 -0.000001863 44 1 -0.000000557 0.000001210 0.000006308 45 1 0.000000746 -0.000002221 -0.000002859 46 1 -0.000000651 0.000001961 -0.000000804 47 1 0.000000151 -0.000000962 -0.000002501 48 1 -0.000000541 0.000003242 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006820 RMS 0.000001905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001683 RMS 0.000000381 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= -2.10D-10 DEPred=-2.93D-10 R= 7.15D-01 Trust test= 7.15D-01 RLast= 2.27D-04 DXMaxT set to 1.65D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00101 0.00258 0.00442 0.00523 0.00657 Eigenvalues --- 0.00761 0.00938 0.01279 0.01378 0.01489 Eigenvalues --- 0.01541 0.01796 0.01827 0.02056 0.02086 Eigenvalues --- 0.02098 0.02147 0.02151 0.02179 0.02184 Eigenvalues --- 0.02187 0.02198 0.02207 0.02209 0.02214 Eigenvalues --- 0.02237 0.02257 0.02273 0.02281 0.02296 Eigenvalues --- 0.02443 0.02499 0.02519 0.02795 0.04028 Eigenvalues --- 0.04872 0.05117 0.05227 0.05625 0.05651 Eigenvalues --- 0.05713 0.05816 0.06689 0.06752 0.06999 Eigenvalues --- 0.07676 0.08464 0.08500 0.09260 0.12416 Eigenvalues --- 0.14830 0.15666 0.15940 0.15987 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16018 Eigenvalues --- 0.16021 0.16066 0.16147 0.16593 0.17193 Eigenvalues --- 0.17424 0.19359 0.20340 0.21982 0.22307 Eigenvalues --- 0.22693 0.23232 0.23413 0.23919 0.24052 Eigenvalues --- 0.24284 0.24566 0.24876 0.24910 0.25000 Eigenvalues --- 0.25230 0.25307 0.25976 0.26266 0.27513 Eigenvalues --- 0.28558 0.28798 0.29412 0.30850 0.31666 Eigenvalues --- 0.32660 0.33306 0.34004 0.34193 0.34514 Eigenvalues --- 0.34571 0.34624 0.34788 0.34901 0.35271 Eigenvalues --- 0.35473 0.35481 0.35523 0.35595 0.35630 Eigenvalues --- 0.35701 0.35891 0.36003 0.36168 0.36660 Eigenvalues --- 0.37198 0.39893 0.40189 0.41900 0.42630 Eigenvalues --- 0.43152 0.43924 0.44664 0.45866 0.46594 Eigenvalues --- 0.46785 0.46970 0.47285 0.47516 0.47596 Eigenvalues --- 0.48030 0.49349 0.50288 0.51123 0.52795 Eigenvalues --- 0.53301 0.53882 0.55214 0.56724 0.61217 Eigenvalues --- 0.64842 0.65227 1.30162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.21764835D-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= 1.01218672D-03 Quartic linear search produced a step of -0.21390. Iteration 1 RMS(Cart)= 0.00007629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 0.00000 3.29657 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55369 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 -0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 0.00000 2.60910 R12 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49997 0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93956 -0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84888 -0.00000 -0.00000 0.00000 -0.00000 2.84888 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63075 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64410 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09785 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79212 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92926 0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92834 0.00000 -0.00000 0.00000 0.00000 1.92834 A15 1.94113 0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87770 A24 1.89428 -0.00000 0.00000 -0.00001 -0.00001 1.89428 A25 1.95337 0.00000 -0.00000 0.00001 0.00001 1.95338 A26 1.91131 -0.00000 -0.00000 -0.00000 -0.00000 1.91130 A27 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 A30 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20319 A48 2.04212 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A59 2.25235 0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13471 -0.00000 -0.00000 -0.00000 -0.00000 2.13471 A63 2.11784 0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 0.00000 2.07985 A66 2.00082 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12476 0.00000 0.00000 -0.00000 0.00000 2.12476 A68 2.15759 0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 0.00000 0.00000 2.07691 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07706 -0.00000 -0.00000 -0.00000 -0.00000 2.07706 A74 2.10035 -0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10241 0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10056 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09101 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13858 -0.00000 -0.00000 0.00001 0.00001 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 -0.00001 -0.00001 3.12665 D5 -2.90086 -0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02903 -0.00000 0.00001 -0.00003 -0.00002 3.02901 D9 0.01396 -0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01974 0.00000 0.00000 -0.00000 -0.00000 -1.01974 D11 1.05774 -0.00000 0.00000 -0.00001 -0.00001 1.05773 D12 3.12700 -0.00000 0.00000 -0.00001 -0.00001 3.12699 D13 1.96679 0.00000 0.00001 -0.00004 -0.00003 1.96676 D14 -2.23891 -0.00000 0.00001 -0.00005 -0.00004 -2.23895 D15 -0.16965 -0.00000 0.00001 -0.00005 -0.00004 -0.16969 D16 -0.01975 -0.00000 -0.00000 -0.00001 -0.00001 -0.01977 D17 3.12908 0.00000 -0.00000 0.00001 0.00001 3.12909 D18 -3.01916 -0.00000 -0.00001 0.00003 0.00002 -3.01914 D19 0.12968 0.00000 -0.00001 0.00004 0.00003 0.12971 D20 -0.00441 0.00000 0.00000 0.00000 0.00001 -0.00440 D21 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00050 -0.00000 -0.00000 -0.00001 -0.00001 -0.00051 D23 -3.13492 0.00000 -0.00000 0.00001 0.00001 -3.13491 D24 -0.00404 0.00000 0.00001 -0.00000 0.00001 -0.00403 D25 3.13236 -0.00000 -0.00000 -0.00000 -0.00001 3.13236 D26 0.01595 0.00000 0.00001 0.00001 0.00001 0.01596 D27 -3.13330 0.00000 0.00000 -0.00001 -0.00000 -3.13330 D28 -0.00730 -0.00000 -0.00001 -0.00000 -0.00001 -0.00731 D29 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 -0.00000 0.00001 0.00001 -0.92971 D31 1.22383 -0.00000 -0.00000 0.00001 0.00001 1.22383 D32 -3.00989 -0.00000 -0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 -0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 -0.00000 0.00001 0.00001 -0.84226 D35 1.20720 0.00000 -0.00000 0.00001 0.00001 1.20721 D36 1.16423 0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96542 -0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29036 0.00000 -0.00000 0.00001 0.00001 1.29037 D40 -0.79007 0.00000 -0.00000 0.00001 0.00001 -0.79006 D41 -2.90141 0.00000 -0.00000 0.00001 0.00001 -2.90139 D42 -2.94504 -0.00000 -0.00000 0.00000 0.00000 -2.94504 D43 1.25771 -0.00000 -0.00000 0.00001 0.00001 1.25771 D44 -0.85363 0.00000 -0.00000 0.00001 0.00001 -0.85362 D45 -0.83218 -0.00000 -0.00000 0.00001 0.00000 -0.83218 D46 -2.91262 -0.00000 -0.00000 0.00001 0.00001 -2.91261 D47 1.25924 0.00000 -0.00000 0.00001 0.00001 1.25925 D48 -3.04299 -0.00000 -0.00000 0.00001 0.00001 -3.04299 D49 0.09973 -0.00000 -0.00000 0.00001 0.00001 0.09974 D50 1.18182 0.00000 -0.00000 0.00001 0.00001 1.18182 D51 -1.95865 0.00000 -0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10592 -0.00000 -0.00000 -0.00000 -0.00001 1.10591 D55 -0.99527 -0.00000 -0.00000 -0.00000 -0.00001 -0.99527 D56 -3.08749 -0.00000 -0.00000 -0.00000 -0.00001 -3.08749 D57 -1.06342 0.00000 -0.00000 0.00000 -0.00000 -1.06342 D58 3.11858 0.00000 -0.00000 -0.00000 -0.00000 3.11858 D59 1.02636 0.00000 -0.00000 0.00000 -0.00000 1.02636 D60 -3.12911 -0.00000 -0.00001 -0.00000 -0.00001 -3.12912 D61 1.05289 -0.00000 -0.00001 -0.00000 -0.00001 1.05288 D62 -1.03933 -0.00000 -0.00001 -0.00000 -0.00001 -1.03934 D63 1.86190 -0.00000 -0.00000 -0.00000 -0.00000 1.86190 D64 -1.28325 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25643 -0.00000 -0.00000 -0.00000 -0.00001 -2.25643 D66 0.88160 0.00000 0.00000 0.00000 0.00001 0.88160 D67 -0.17299 -0.00000 -0.00000 -0.00000 -0.00000 -0.17299 D68 2.96504 0.00000 0.00000 0.00001 0.00001 2.96505 D69 0.00754 -0.00000 -0.00000 0.00000 0.00000 0.00754 D70 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13408 -0.00000 -0.00000 -0.00000 -0.00000 3.13408 D84 -0.00697 -0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 0.00000 0.00513 D86 -3.12671 0.00000 0.00000 0.00001 0.00002 -3.12669 D87 3.13894 -0.00000 -0.00000 -0.00001 -0.00001 3.13892 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95750 0.00000 0.00001 0.00011 0.00012 -2.95738 D90 0.18415 -0.00000 0.00001 0.00011 0.00012 0.18428 D91 0.19217 0.00000 0.00002 0.00013 0.00014 0.19231 D92 -2.94936 0.00000 0.00002 0.00012 0.00014 -2.94922 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 0.00001 0.00001 0.02097 D103 0.00801 0.00000 0.00000 0.00000 0.00001 0.00801 D104 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D105 3.13523 0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00346 0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00001 -0.00001 3.12444 D112 -0.01062 0.00000 -0.00000 -0.00001 -0.00001 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000504 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-1.310948D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758479 -1.549770 2.613162 2 9 0 -3.555807 -0.925756 1.739894 3 9 0 -6.938363 -0.987096 -1.492533 4 8 0 -0.783359 0.307681 -1.220991 5 7 0 -2.204880 2.004748 0.785015 6 7 0 1.569468 -1.036505 0.238553 7 7 0 -1.995515 2.742836 -0.324665 8 7 0 -3.831005 3.466133 0.764881 9 7 0 8.697597 0.778829 -1.731815 10 6 0 -1.506807 -0.179114 -0.116124 11 6 0 -0.867428 -1.537323 0.291555 12 6 0 -1.388670 0.834274 1.047727 13 6 0 -2.976223 -0.397414 -0.489826 14 6 0 -0.783728 -2.490969 -0.902925 15 6 0 0.499029 -1.348834 0.899836 16 6 0 -3.934699 -0.765127 0.452725 17 6 0 -3.420002 -0.236752 -1.803086 18 6 0 2.669528 -0.932280 1.066363 19 6 0 -5.270010 -0.969419 0.152042 20 6 0 -4.751643 -0.432678 -2.158575 21 6 0 -3.307891 2.438423 1.413187 22 6 0 2.416822 -1.173163 2.389465 23 6 0 -5.651486 -0.795752 -1.169765 24 6 0 3.974358 -0.574133 0.479071 25 6 0 -2.994478 3.608096 -0.292273 26 6 0 5.158480 -0.666219 1.222908 27 6 0 4.034959 -0.132482 -0.848990 28 6 0 6.375840 -0.317098 0.660337 29 6 0 5.247843 0.217650 -1.422992 30 6 0 6.421628 0.126987 -0.666837 31 6 0 7.682345 0.488035 -1.256616 32 1 0 -1.519064 -1.968848 1.058460 33 1 0 -0.344497 1.144789 1.133272 34 1 0 -1.720161 0.407385 1.994140 35 1 0 -0.125934 -2.073339 -1.665859 36 1 0 -1.773976 -2.651257 -1.335279 37 1 0 -0.383432 -3.455009 -0.582165 38 1 0 -1.027237 1.242291 -1.341148 39 1 0 -2.694808 0.040829 -2.558935 40 1 0 -5.980317 -1.250617 0.919242 41 1 0 -5.092971 -0.308978 -3.179127 42 1 0 -3.676071 1.985318 2.323189 43 1 0 3.096204 -1.142893 3.228378 44 1 0 -3.115909 4.364876 -1.053883 45 1 0 5.135646 -1.024263 2.246335 46 1 0 3.118236 -0.065304 -1.422705 47 1 0 7.289923 -0.391570 1.238411 48 1 0 5.291583 0.561597 -2.450261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741551 4.679106 0.000000 4 O 4.530797 4.239655 6.295574 0.000000 5 N 4.975762 3.365212 6.045182 2.987443 0.000000 6 N 2.561233 5.341791 8.682298 3.077808 4.877862 7 N 5.885726 4.489486 6.301433 2.864036 1.349073 8 N 7.045481 4.507225 5.880718 4.817433 2.186399 9 N 9.345095 12.849291 15.737185 9.506390 11.256167 10 C 3.802528 2.863682 5.661196 1.407507 2.463455 11 C 2.834358 3.114335 6.351534 2.387238 3.818186 12 C 3.569944 2.876331 6.369411 2.406405 1.450939 13 C 4.990436 2.363623 4.129371 2.416694 2.826760 14 C 3.953116 4.137488 6.363082 2.816666 5.008022 15 C 1.744470 4.162498 7.821067 2.981018 4.309387 16 C 5.225809 1.351357 3.585428 3.726014 3.282514 17 C 6.219885 3.611907 3.610861 2.754474 3.633058 18 C 2.534954 6.261667 9.942963 4.323415 5.697818 19 C 6.537323 2.337022 2.342722 4.862739 4.317563 20 C 7.374199 4.107458 2.352177 4.144209 4.592578 21 C 5.820738 3.389086 5.775614 4.225189 1.341383 22 C 1.715219 6.012940 10.130351 5.046727 5.833824 23 C 7.481091 3.588160 1.340464 4.991878 4.852119 24 C 3.980967 7.643082 11.097083 5.128712 6.702776 25 C 7.009267 5.000061 6.173382 4.079743 2.086802 26 C 4.698243 8.733466 12.402024 6.498198 7.845054 27 C 4.972979 8.059238 11.025348 4.852661 6.795094 28 C 6.073529 10.008672 13.503768 7.428585 8.890178 29 C 6.290366 9.424196 12.245810 6.035256 7.975718 30 C 6.755825 10.317453 13.431765 7.228526 8.947094 31 C 8.189490 11.716396 14.696828 8.467700 10.209108 32 H 2.789252 2.387617 6.069613 3.304503 4.041606 33 H 3.266080 3.868806 7.410726 2.536909 2.078903 34 H 3.218276 2.282871 6.428927 3.350314 2.061189 35 H 4.400720 4.967910 6.900664 2.509854 5.192263 36 H 4.818380 3.950818 5.428173 3.122450 5.134170 37 H 3.891530 4.674723 7.063037 3.837430 5.915724 38 H 5.159550 4.537280 6.319374 0.973351 2.547303 39 H 6.419173 4.489492 4.494619 2.348391 3.908837 40 H 6.954870 2.580165 2.608440 5.832431 4.986917 41 H 8.326442 5.190381 2.590350 4.773606 5.422990 42 H 5.678570 2.971372 5.834169 4.872726 2.128558 43 H 2.451326 6.819969 11.090709 6.078820 6.631678 44 H 7.964994 5.999124 6.591447 4.682899 3.127575 45 H 4.423835 8.706753 12.639708 6.987922 8.074260 46 H 4.905131 7.435405 10.098998 3.924570 6.123292 47 H 6.774300 10.870451 14.500236 8.468501 9.803019 48 H 7.116541 9.901814 12.364759 6.203265 8.291359 6 7 8 9 10 6 N 0.000000 7 N 5.225872 0.000000 8 N 7.050950 2.253729 0.000000 9 N 7.614986 10.962666 13.054539 0.000000 10 C 3.213158 2.969868 4.412018 10.375836 0.000000 11 C 2.488391 4.469012 5.834502 10.047302 1.555551 12 C 3.592376 2.427824 3.601623 10.462396 1.547728 13 C 4.647825 3.293969 4.151137 11.798481 1.531826 14 C 2.992653 5.403289 6.895981 10.063506 2.546875 15 C 1.296412 4.946101 6.476984 8.869557 2.534521 16 C 5.515014 4.082961 4.244026 12.912433 2.561574 17 C 5.450019 3.618402 4.524902 12.160292 2.551368 18 C 1.380675 6.099513 7.854544 6.862603 4.405372 19 C 6.840354 4.972967 4.703236 14.202089 3.854632 20 C 6.787288 4.587304 4.959325 13.510438 3.842507 21 C 6.102748 2.198892 1.322928 12.521064 3.526216 22 C 2.315839 6.493864 7.949697 7.761660 4.760354 23 C 7.360944 5.157705 5.022019 14.446155 4.320737 24 C 2.460718 6.876602 8.793699 5.387718 5.527519 25 C 6.533277 1.321988 1.355547 12.115348 4.072733 26 C 3.739930 8.074421 9.904392 4.831552 6.815888 27 C 2.842296 6.701416 8.799318 4.832191 5.590209 28 C 4.878182 8.967330 10.885930 3.509131 7.921998 29 C 4.226591 7.749137 9.887615 3.508717 6.891344 30 C 5.071183 8.820887 10.877325 2.595980 7.953431 31 C 6.475107 9.980663 12.062867 1.158064 9.283659 32 H 3.328745 4.933559 5.913568 10.941459 2.140781 33 H 3.036746 2.721249 4.204771 9.492213 2.159786 34 H 3.998571 3.302576 3.914420 11.070248 2.200617 35 H 2.752489 5.337572 7.093787 9.273290 2.810085 36 H 4.032739 5.492418 6.787084 11.026176 2.769333 37 H 3.215051 6.409243 7.848726 10.085245 3.494374 38 H 3.798848 2.054856 4.152342 9.743707 1.936767 39 H 5.212546 3.575166 4.906262 11.446207 2.725261 40 H 7.583432 5.776990 5.185663 15.052837 4.715124 41 H 7.523159 5.201515 5.603501 13.908911 4.717990 42 H 6.402562 3.226334 2.155259 13.076939 3.916723 43 H 3.358764 7.324521 8.677452 7.724773 5.770812 44 H 7.266228 2.101917 2.151047 12.364394 4.910850 45 H 4.092550 8.464900 10.137022 5.635984 7.100540 46 H 2.470159 5.936480 8.096205 5.651317 4.807403 47 H 5.842882 9.924065 11.780542 3.489072 8.902942 48 H 4.861870 7.897959 10.099262 3.487734 7.225991 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521303 2.530108 0.000000 14 C 1.530761 3.902338 3.059520 0.000000 15 C 1.507560 2.889851 3.861831 2.489957 0.000000 16 C 3.167084 3.065024 1.393661 3.839914 4.494282 17 C 3.548893 3.660675 1.395494 3.583536 4.888898 18 C 3.671029 4.426063 5.880672 4.269963 2.216373 19 C 4.441251 4.372683 2.449621 4.853328 5.829662 20 C 4.723400 4.816132 2.436818 4.643013 6.145143 21 C 4.797966 2.527897 3.431244 6.002890 5.394394 22 C 3.914094 4.506865 6.162551 4.777025 2.434704 23 C 5.056936 5.074037 2.788911 5.161399 6.512909 24 C 4.940222 5.573963 7.020012 5.312585 3.585403 25 C 5.598262 3.473947 4.010420 6.516051 6.180362 26 C 6.159367 6.719178 8.317398 6.569529 4.720257 27 C 5.225688 5.826483 7.025372 5.365176 4.128038 28 C 7.354582 7.858967 9.422866 7.643881 5.971494 29 C 6.589092 7.108304 8.299660 6.632264 5.513677 30 C 7.537823 8.027499 9.414135 7.669849 6.301562 31 C 8.921744 9.365532 10.722735 8.981868 7.721683 32 H 1.094982 2.806173 2.643843 2.158787 2.117139 33 H 2.859313 1.092719 3.455259 4.190198 2.642760 34 H 2.721735 1.089870 2.897495 4.203612 3.034240 35 H 2.160694 4.172801 3.509406 1.090494 2.738298 36 H 2.170085 4.239824 2.690724 1.092343 3.443631 37 H 2.162211 4.697340 4.009985 1.092014 2.722322 38 H 3.227618 2.450273 2.685503 3.766772 3.750390 39 H 3.735663 3.917086 2.133650 3.578351 4.908651 40 H 5.159247 5.044452 3.426078 5.644759 6.480119 41 H 5.604435 5.735431 3.423563 5.339641 6.999265 42 H 4.942167 2.860752 3.752366 6.229816 5.529372 43 H 4.948826 5.364562 7.159270 5.825706 3.494258 44 H 6.457695 4.457047 4.797611 7.243236 7.037845 45 H 6.334137 6.888943 8.583818 6.863531 4.839073 46 H 4.581598 5.217708 6.174381 4.623780 3.728523 47 H 8.291662 8.766815 10.410600 8.612586 6.866384 48 H 7.060909 7.545599 8.551001 6.972934 6.151541 16 17 18 19 20 16 C 0.000000 17 C 2.373347 0.000000 18 C 6.634780 6.767560 0.000000 19 C 1.383907 2.789597 7.992097 0.000000 20 C 2.756230 1.392130 8.107009 2.428116 0.000000 21 C 3.402662 4.184919 6.871060 4.129623 4.804698 22 C 6.652765 7.247266 1.368388 8.008430 8.521730 23 C 2.362365 2.386021 8.617318 1.386672 1.385382 24 C 7.911408 7.745879 1.475047 9.258593 9.117033 25 C 4.534768 4.152889 7.385247 5.131190 4.785245 26 C 9.126274 9.106670 2.508023 10.487711 10.473753 27 C 8.100009 7.516489 2.484483 9.396008 8.888729 28 C 10.322357 10.101160 3.778897 11.675175 11.479569 29 C 9.423547 8.688066 3.763899 10.701172 10.047573 30 C 10.454798 9.913680 4.266648 11.771451 11.286297 31 C 11.808809 11.139392 5.704547 13.109995 12.500612 32 H 2.766072 3.847358 4.314955 3.986232 4.812348 33 H 4.123163 4.470972 3.661016 5.449162 5.722552 34 H 2.941925 4.209905 4.682397 4.229697 5.209667 35 H 4.550441 3.773960 4.072058 5.566410 4.932720 36 H 3.379818 2.959405 5.335493 4.154871 3.803473 37 H 4.573616 4.590053 4.289798 5.531352 5.540832 38 H 3.962454 2.850663 4.918429 5.012225 4.164722 39 H 3.355144 1.083636 6.547199 3.873198 2.148271 40 H 2.153576 3.872235 8.656950 1.082684 3.413447 41 H 3.839272 2.167379 8.869559 3.400620 1.083205 42 H 3.336237 4.693539 7.096380 3.998124 5.204783 43 H 7.568392 8.282371 2.213757 8.915574 9.545280 44 H 5.408994 4.672125 8.125674 5.877849 5.187725 45 H 9.249614 9.498269 2.735423 10.614459 10.840281 46 H 7.331499 6.551537 2.673657 8.582535 7.912741 47 H 11.258286 11.134504 4.655108 12.620064 12.511616 48 H 9.762776 8.771996 4.633949 10.984681 10.096536 21 22 23 24 25 21 C 0.000000 22 C 6.838787 0.000000 23 C 4.756466 8.826559 0.000000 24 C 7.935945 2.536605 9.768555 0.000000 25 C 2.091640 7.702878 5.217620 8.163988 0.000000 26 C 9.019670 3.022340 11.072354 1.401398 9.329323 27 C 8.102126 3.766826 9.714424 1.400883 7.982158 28 C 10.096254 4.404153 12.175178 2.421991 10.203798 29 C 9.283121 4.948118 10.949268 2.422091 8.983847 30 C 10.214342 5.202869 12.118765 2.791738 10.045968 31 C 11.476809 6.616587 13.395772 4.229654 11.165092 32 H 4.769672 4.230353 4.839220 5.697246 5.924832 33 H 3.245543 3.817827 6.101952 4.694165 3.888761 34 H 2.642633 4.446239 5.187789 5.973806 4.134745 35 H 6.321501 4.870480 5.692984 4.864231 6.511067 36 H 5.984297 5.798385 4.301788 6.375708 6.461965 37 H 6.875059 4.677481 5.930372 5.330666 7.535851 38 H 3.770739 5.622583 5.056349 5.623927 3.250724 39 H 4.679966 7.217285 3.372181 7.354280 4.237092 40 H 4.582014 8.525227 2.163096 9.987339 5.830102 41 H 5.641283 9.388984 2.141594 9.781063 5.299157 42 H 1.081186 6.863216 4.882351 8.275302 3.152557 43 H 7.558649 1.079931 9.797257 2.941654 8.489010 44 H 3.136003 8.552054 5.751057 8.775856 1.080514 45 H 9.163932 2.726658 11.317428 2.162043 9.695474 46 H 7.456946 4.031374 8.803724 2.146766 7.220597 47 H 10.970555 5.067833 13.169767 3.406303 11.140433 48 H 9.612474 5.890382 11.101028 3.406751 9.088282 26 27 28 29 30 26 C 0.000000 27 C 2.416596 0.000000 28 C 1.385762 2.791393 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400249 1.399200 0.000000 31 C 3.721590 3.722180 2.455585 2.455115 1.437916 32 H 6.805401 6.152867 8.075661 7.531892 8.391887 33 H 5.794009 4.973974 6.893745 6.218387 7.075080 34 H 7.004508 6.441758 8.237059 7.763109 8.570190 35 H 6.184658 4.663392 7.125211 5.846801 6.979258 36 H 7.651381 6.350151 8.709206 7.585793 8.679480 37 H 6.461302 5.534668 7.555002 6.775446 7.690689 38 H 6.962750 5.268591 7.825803 6.358712 7.562023 39 H 8.745077 6.945769 9.631639 8.025418 9.311115 40 H 11.158250 10.231452 12.394076 11.563453 12.578620 41 H 11.162338 9.422303 12.094428 10.502084 11.793543 42 H 9.289271 8.602777 10.445435 9.838432 10.693791 43 H 2.915838 4.304313 4.246502 5.302439 5.276716 44 H 9.947924 8.450036 10.721601 9.342808 10.443855 45 H 1.084491 3.404089 2.133906 3.875422 3.386104 46 H 3.394548 1.083532 3.874848 2.148322 3.394218 47 H 2.149121 3.875457 1.084096 3.409444 2.157037 48 H 3.875231 2.150563 3.409331 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801111 0.000000 33 H 8.400778 3.328654 0.000000 34 H 9.948921 2.561722 1.782501 0.000000 35 H 8.227838 3.061641 4.270744 4.700122 0.000000 36 H 9.964102 2.502129 4.748380 4.521418 1.777446 37 H 9.003290 2.487968 4.909417 4.831385 1.774743 38 H 8.742589 4.038741 2.568734 3.507329 3.451259 39 H 10.468110 4.301944 4.513876 4.670630 3.444765 40 H 13.943658 4.520842 6.127499 4.696094 6.452397 41 H 12.943723 5.786633 6.577099 6.217050 5.484014 42 H 12.002935 4.678423 3.636176 2.534507 6.707360 43 H 6.618744 5.166377 4.632643 5.208078 5.933082 44 H 11.474897 6.864981 4.778424 5.186549 7.124961 45 H 4.587307 6.825574 5.997972 7.008232 6.640034 46 H 4.600528 5.593229 4.470779 5.942083 3.823083 47 H 2.674483 8.950891 7.788185 9.076953 8.139906 48 H 2.673190 8.068406 6.704269 8.303074 6.075167 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964514 4.801580 0.000000 39 H 3.097191 4.633677 2.388997 0.000000 40 H 4.973728 6.199894 5.988067 4.955817 0.000000 41 H 4.461141 6.230689 4.723854 2.501637 4.297755 42 H 6.204851 6.991402 4.582114 5.345937 4.213299 43 H 6.842571 5.654554 6.600942 8.272243 9.366266 44 H 7.148852 8.296960 3.767705 4.597813 6.605438 45 H 7.950971 6.661018 7.482542 9.248841 11.197189 46 H 5.534304 4.945531 4.347575 5.923999 9.469601 47 H 9.689393 8.460469 8.859954 10.691196 13.301846 48 H 7.841411 7.199215 6.451431 8.004089 11.903503 41 42 43 44 45 41 H 0.000000 42 H 6.127551 0.000000 43 H 10.431401 7.514571 0.000000 44 H 5.501849 4.169016 9.341500 0.000000 45 H 11.600512 9.311812 2.266672 10.393383 0.000000 46 H 8.400495 8.024922 4.774332 7.656832 4.295509 47 H 13.147530 11.272948 4.702311 11.668750 2.461122 48 H 10.446440 10.258246 6.322334 9.332776 4.959565 46 47 48 46 H 0.000000 47 H 4.958928 0.000000 48 H 2.484414 4.302115 0.000000 Symmetry turned off 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 0.0617291 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5893303836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-66136.chk" B after Tr= -0.000001 0.000005 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1468. 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 4.00D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001518 -0.000003032 -0.000001057 2 9 0.000000699 -0.000002423 0.000000015 3 9 -0.000000161 0.000001354 0.000000680 4 8 -0.000000494 0.000001653 0.000001153 5 7 0.000000709 -0.000000718 0.000003486 6 7 -0.000000471 -0.000000229 -0.000002000 7 7 -0.000000783 0.000000840 0.000004214 8 7 -0.000000319 -0.000001504 0.000006152 9 7 -0.000000220 0.000002787 -0.000001305 10 6 -0.000000830 0.000000274 -0.000000388 11 6 0.000000535 -0.000001135 -0.000001583 12 6 -0.000000022 -0.000002063 0.000001353 13 6 0.000000634 0.000000311 0.000001623 14 6 -0.000000081 0.000001622 -0.000002322 15 6 0.000000045 -0.000000989 -0.000002584 16 6 0.000000312 -0.000000673 -0.000000795 17 6 -0.000000580 0.000001910 0.000000591 18 6 0.000001646 -0.000000901 -0.000000981 19 6 0.000000047 -0.000000657 0.000000472 20 6 -0.000000046 0.000002461 0.000000737 21 6 -0.000001125 -0.000001776 0.000003725 22 6 0.000000014 -0.000002898 -0.000002727 23 6 -0.000000712 0.000000720 0.000000959 24 6 -0.000000294 -0.000000252 -0.000001781 25 6 0.000000867 -0.000000497 0.000004127 26 6 -0.000000361 -0.000001290 -0.000001905 27 6 -0.000000038 0.000000961 -0.000000337 28 6 0.000001047 -0.000000005 -0.000002522 29 6 -0.000000534 0.000002345 -0.000001629 30 6 -0.000000501 0.000000962 -0.000000721 31 6 -0.000000367 0.000002132 -0.000001310 32 1 0.000000323 -0.000001393 -0.000002005 33 1 0.000000243 -0.000001435 0.000001335 34 1 0.000000662 -0.000002434 0.000001220 35 1 -0.000000327 0.000001884 -0.000002478 36 1 -0.000000199 0.000001422 -0.000002708 37 1 0.000000166 0.000000552 -0.000003982 38 1 -0.000000341 0.000001463 0.000001785 39 1 -0.000000899 0.000002851 0.000000635 40 1 0.000000263 -0.000001565 -0.000000020 41 1 -0.000000784 0.000003456 0.000001089 42 1 0.000000801 -0.000003282 0.000003630 43 1 0.000000718 -0.000003888 -0.000001958 44 1 -0.000000657 0.000001067 0.000006316 45 1 0.000000731 -0.000002256 -0.000002618 46 1 -0.000000508 0.000001948 -0.000000817 47 1 0.000000253 -0.000000961 -0.000002365 48 1 -0.000000579 0.000003280 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006316 RMS 0.000001771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001036 RMS 0.000000199 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= -1.40D-10 DEPred=-1.31D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.86D-04 DXMaxT set to 1.65D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00270 0.00451 0.00514 0.00556 Eigenvalues --- 0.00753 0.00938 0.01284 0.01380 0.01482 Eigenvalues --- 0.01541 0.01796 0.01820 0.02055 0.02086 Eigenvalues --- 0.02098 0.02147 0.02151 0.02179 0.02184 Eigenvalues --- 0.02188 0.02197 0.02206 0.02210 0.02214 Eigenvalues --- 0.02237 0.02256 0.02273 0.02281 0.02298 Eigenvalues --- 0.02443 0.02495 0.02510 0.02799 0.04029 Eigenvalues --- 0.04875 0.05073 0.05213 0.05625 0.05645 Eigenvalues --- 0.05714 0.05812 0.06677 0.06707 0.07049 Eigenvalues --- 0.07716 0.08467 0.08513 0.09269 0.12388 Eigenvalues --- 0.14862 0.15718 0.15937 0.15962 0.15993 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16019 0.16085 0.16101 0.16429 0.17200 Eigenvalues --- 0.17458 0.19343 0.20325 0.21986 0.22218 Eigenvalues --- 0.22671 0.23039 0.23501 0.23919 0.24031 Eigenvalues --- 0.24237 0.24410 0.24907 0.24978 0.25006 Eigenvalues --- 0.25250 0.25472 0.25979 0.26223 0.27541 Eigenvalues --- 0.28585 0.28916 0.29456 0.30566 0.31628 Eigenvalues --- 0.32795 0.33159 0.33873 0.34089 0.34516 Eigenvalues --- 0.34571 0.34604 0.34675 0.34894 0.35286 Eigenvalues --- 0.35477 0.35482 0.35530 0.35585 0.35634 Eigenvalues --- 0.35689 0.35838 0.35906 0.36114 0.36359 Eigenvalues --- 0.37157 0.40031 0.40202 0.41904 0.42623 Eigenvalues --- 0.43161 0.43832 0.44752 0.45872 0.46639 Eigenvalues --- 0.46740 0.47166 0.47354 0.47545 0.47624 Eigenvalues --- 0.48014 0.49401 0.49814 0.51820 0.52827 Eigenvalues --- 0.52990 0.53498 0.55131 0.56785 0.62146 Eigenvalues --- 0.64546 0.65062 1.29926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.98869102D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55857 0.44143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 -0.00000 0.00000 0.00000 3.29657 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 -0.00000 0.00000 0.00000 2.56161 R15 2.18842 0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84888 -0.00000 0.00000 -0.00000 -0.00000 2.84888 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61520 R30 2.63074 -0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62043 -0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 -0.00000 0.00000 0.00000 1.87571 A3 2.09785 -0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 0.00000 1.95005 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79212 0.00000 -0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92834 0.00000 -0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 -0.00000 0.00000 0.00000 1.87770 A24 1.89428 -0.00000 0.00000 -0.00001 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00001 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13214 0.00000 -0.00000 0.00000 0.00000 2.13214 A28 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11557 A29 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 A30 1.91806 0.00000 -0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 0.00000 2.11378 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18061 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 -0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20319 0.00000 0.00000 0.00000 0.00000 2.20319 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13471 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12476 0.00000 -0.00000 -0.00000 -0.00000 2.12476 A68 2.15759 -0.00000 -0.00000 0.00000 0.00000 2.15760 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07691 -0.00000 -0.00000 -0.00000 -0.00000 2.07691 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 -0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 -0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12665 0.00000 0.00000 0.00000 0.00001 3.12665 D5 -2.90087 0.00000 0.00001 -0.00001 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00001 -0.00001 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00001 -0.00000 1.29999 D8 3.02901 -0.00000 0.00001 -0.00002 -0.00001 3.02900 D9 0.01396 -0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01974 0.00000 0.00000 -0.00001 -0.00000 -1.01975 D11 1.05773 -0.00000 0.00000 -0.00001 -0.00001 1.05772 D12 3.12699 -0.00000 0.00000 -0.00001 -0.00001 3.12698 D13 1.96676 -0.00000 0.00001 -0.00003 -0.00002 1.96674 D14 -2.23895 -0.00000 0.00002 -0.00004 -0.00002 -2.23898 D15 -0.16969 -0.00000 0.00002 -0.00004 -0.00002 -0.16971 D16 -0.01977 -0.00000 0.00000 -0.00001 -0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 0.00000 0.00000 3.12909 D18 -3.01914 0.00000 -0.00001 0.00002 0.00001 -3.01913 D19 0.12971 0.00000 -0.00001 0.00003 0.00002 0.12973 D20 -0.00440 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13236 -0.00000 0.00000 -0.00000 -0.00000 3.13236 D26 0.01596 0.00000 -0.00001 0.00001 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00731 -0.00000 0.00001 -0.00001 -0.00000 -0.00732 D29 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 -0.00000 0.00000 -0.00000 1.22383 D32 -3.00988 -0.00000 -0.00000 0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00001 0.00001 0.00000 -2.99580 D34 -0.84226 0.00000 -0.00000 0.00001 0.00000 -0.84226 D35 1.20721 0.00000 -0.00000 0.00001 0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 0.00000 0.00000 1.16423 D37 -2.96541 0.00000 -0.00000 0.00000 -0.00000 -2.96541 D38 -0.91594 0.00000 -0.00000 0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 0.00001 0.00000 1.29037 D40 -0.79006 0.00000 -0.00001 0.00001 0.00001 -0.79006 D41 -2.90139 0.00000 -0.00001 0.00001 0.00001 -2.90139 D42 -2.94504 0.00000 -0.00000 0.00000 0.00000 -2.94504 D43 1.25771 0.00000 -0.00000 0.00001 0.00001 1.25772 D44 -0.85362 0.00000 -0.00000 0.00001 0.00001 -0.85361 D45 -0.83218 -0.00000 -0.00000 0.00001 0.00000 -0.83218 D46 -2.91261 0.00000 -0.00000 0.00001 0.00001 -2.91260 D47 1.25925 -0.00000 -0.00000 0.00001 0.00001 1.25925 D48 -3.04299 0.00000 -0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 -0.00000 0.00001 0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 0.00000 0.00000 1.18183 D51 -1.95863 -0.00000 -0.00001 0.00001 0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00001 0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 0.00000 1.10592 D55 -0.99527 -0.00000 0.00000 -0.00000 0.00000 -0.99527 D56 -3.08749 -0.00000 0.00000 -0.00000 0.00000 -3.08749 D57 -1.06342 0.00000 0.00000 0.00000 0.00000 -1.06342 D58 3.11858 0.00000 0.00000 -0.00000 0.00000 3.11858 D59 1.02636 0.00000 0.00000 0.00000 0.00000 1.02636 D60 -3.12912 -0.00000 0.00000 -0.00000 0.00000 -3.12912 D61 1.05288 -0.00000 0.00000 -0.00000 0.00000 1.05288 D62 -1.03934 -0.00000 0.00000 -0.00000 0.00000 -1.03934 D63 1.86190 -0.00000 0.00000 -0.00001 -0.00001 1.86190 D64 -1.28325 -0.00000 -0.00000 0.00000 -0.00000 -1.28325 D65 -2.25643 -0.00000 0.00000 -0.00001 -0.00001 -2.25644 D66 0.88160 0.00000 -0.00000 0.00000 -0.00000 0.88160 D67 -0.17299 -0.00000 0.00000 -0.00001 -0.00000 -0.17299 D68 2.96505 0.00000 -0.00000 0.00000 -0.00000 2.96505 D69 0.00754 -0.00000 -0.00000 0.00000 0.00000 0.00754 D70 3.14036 0.00000 -0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 -0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12669 -0.00000 -0.00001 0.00000 -0.00001 -3.12670 D87 3.13892 -0.00000 0.00001 -0.00000 0.00000 3.13892 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95738 -0.00000 -0.00005 -0.00001 -0.00006 -2.95744 D90 0.18428 -0.00000 -0.00005 -0.00001 -0.00006 0.18421 D91 0.19231 -0.00000 -0.00006 -0.00000 -0.00006 0.19224 D92 -2.94922 -0.00000 -0.00006 -0.00000 -0.00007 -2.94929 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02097 -0.00000 -0.00000 -0.00000 -0.00001 0.02096 D103 0.00801 0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12068 -0.00000 -0.00001 -0.00000 -0.00001 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12444 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D123 -3.14068 0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000038 0.000004 NO Predicted change in Energy=-5.547907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758478 -1.549780 2.613157 2 9 0 -3.555807 -0.925762 1.739889 3 9 0 -6.938359 -0.987079 -1.492542 4 8 0 -0.783356 0.307694 -1.220982 5 7 0 -2.204880 2.004744 0.785036 6 7 0 1.569469 -1.036507 0.238549 7 7 0 -1.995514 2.742842 -0.324637 8 7 0 -3.831022 3.466111 0.764898 9 7 0 8.697597 0.778818 -1.731824 10 6 0 -1.506805 -0.179110 -0.116121 11 6 0 -0.867427 -1.537322 0.291548 12 6 0 -1.388668 0.834270 1.047739 13 6 0 -2.976220 -0.397405 -0.489826 14 6 0 -0.783726 -2.490959 -0.902939 15 6 0 0.499029 -1.348838 0.899831 16 6 0 -3.934698 -0.765124 0.452721 17 6 0 -3.419998 -0.236735 -1.803085 18 6 0 2.669528 -0.932284 1.066361 19 6 0 -5.270008 -0.969414 0.152035 20 6 0 -4.751639 -0.432658 -2.158577 21 6 0 -3.307903 2.438401 1.413200 22 6 0 2.416820 -1.173172 2.389462 23 6 0 -5.651483 -0.795738 -1.169772 24 6 0 3.974359 -0.574135 0.479070 25 6 0 -2.994487 3.608091 -0.292249 26 6 0 5.158473 -0.666152 1.222928 27 6 0 4.034967 -0.132555 -0.849014 28 6 0 6.375832 -0.317034 0.660354 29 6 0 5.247851 0.217574 -1.423019 30 6 0 6.421628 0.126980 -0.666843 31 6 0 7.682344 0.488026 -1.256623 32 1 0 -1.519065 -1.968852 1.058448 33 1 0 -0.344495 1.144786 1.133280 34 1 0 -1.720153 0.407374 1.994150 35 1 0 -0.125929 -2.073324 -1.665869 36 1 0 -1.773973 -2.651241 -1.335297 37 1 0 -0.383432 -3.455001 -0.582185 38 1 0 -1.027235 1.242305 -1.341134 39 1 0 -2.694803 0.040850 -2.558933 40 1 0 -5.980318 -1.250616 0.919232 41 1 0 -5.092965 -0.308951 -3.179129 42 1 0 -3.676084 1.985286 2.323196 43 1 0 3.096201 -1.142910 3.228376 44 1 0 -3.115918 4.364875 -1.053854 45 1 0 5.135633 -1.024136 2.246376 46 1 0 3.118251 -0.065430 -1.422745 47 1 0 7.289909 -0.391450 1.238446 48 1 0 5.291597 0.561465 -2.450306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741551 4.679106 0.000000 4 O 4.530793 4.239653 6.295574 0.000000 5 N 4.975757 3.365206 6.045180 2.987443 0.000000 6 N 2.561234 5.341791 8.682296 3.077807 4.877864 7 N 5.885721 4.489481 6.301432 2.864037 1.349073 8 N 7.045477 4.507205 5.880688 4.817425 2.186399 9 N 9.345097 12.849291 15.737178 9.506386 11.256175 10 C 3.802526 2.863681 5.661195 1.407507 2.463454 11 C 2.834359 3.114335 6.351533 2.387237 3.818186 12 C 3.569939 2.876330 6.369412 2.406404 1.450939 13 C 4.990435 2.363623 4.129371 2.416694 2.826757 14 C 3.953118 4.137489 6.363081 2.816667 5.008022 15 C 1.744470 4.162498 7.821066 2.981017 4.309386 16 C 5.225809 1.351357 3.585427 3.726014 3.282510 17 C 6.219883 3.611907 3.610861 2.754474 3.633058 18 C 2.534954 6.261667 9.942962 4.323412 5.697817 19 C 6.537323 2.337022 2.342722 4.862739 4.317559 20 C 7.374198 4.107457 2.352176 4.144210 4.592577 21 C 5.820734 3.389067 5.775592 4.225182 1.341384 22 C 1.715218 6.012939 10.130349 5.046722 5.833819 23 C 7.481091 3.588160 1.340464 4.991878 4.852118 24 C 3.980967 7.643082 11.097080 5.128708 6.702777 25 C 7.009263 5.000048 6.173364 4.079738 2.086802 26 C 4.698243 8.733459 12.402021 6.498184 7.845023 27 C 4.972981 8.059246 11.025345 4.852671 6.795135 28 C 6.073530 10.008666 13.503764 7.428573 8.890153 29 C 6.290368 9.424203 12.245805 6.035263 7.975756 30 C 6.755826 10.317453 13.431760 7.228521 8.947099 31 C 8.189492 11.716395 14.696822 8.467696 10.209114 32 H 2.789255 2.387617 6.069611 3.304502 4.041604 33 H 3.266079 3.868807 7.410725 2.536902 2.078902 34 H 3.218266 2.282877 6.428935 3.350314 2.061190 35 H 4.400720 4.967912 6.900665 2.509857 5.192264 36 H 4.818383 3.950821 5.428172 3.122449 5.134169 37 H 3.891534 4.674724 7.063035 3.837431 5.915723 38 H 5.159547 4.537278 6.319373 0.973350 2.547304 39 H 6.419172 4.489492 4.494619 2.348393 3.908840 40 H 6.954872 2.580167 2.608438 5.832432 4.986914 41 H 8.326441 5.190381 2.590351 4.773607 5.422990 42 H 5.678566 2.971348 5.834146 4.872719 2.128558 43 H 2.451324 6.819968 11.090706 6.078816 6.631673 44 H 7.964990 5.999112 6.591428 4.682894 3.127575 45 H 4.423835 8.706741 12.639707 6.987902 8.074203 46 H 4.905132 7.435420 10.098996 3.924597 6.123368 47 H 6.774301 10.870441 14.500231 8.468483 9.802976 48 H 7.116543 9.901825 12.364754 6.203281 8.291421 6 7 8 9 10 6 N 0.000000 7 N 5.225874 0.000000 8 N 7.050951 2.253729 0.000000 9 N 7.614984 10.962672 13.054557 0.000000 10 C 3.213158 2.969868 4.412008 10.375835 0.000000 11 C 2.488390 4.469012 5.834493 10.047299 1.555552 12 C 3.592376 2.427823 3.601622 10.462398 1.547728 13 C 4.647824 3.293968 4.151118 11.798477 1.531825 14 C 2.992650 5.403290 6.895969 10.063497 2.546876 15 C 1.296413 4.946101 6.476982 8.869557 2.534521 16 C 5.515014 4.082958 4.244002 12.912431 2.561573 17 C 5.450017 3.618404 4.524881 12.160285 2.551368 18 C 1.380675 6.099511 7.854547 6.862603 4.405371 19 C 6.840353 4.972965 4.703208 14.202085 3.854631 20 C 6.787286 4.587304 4.959298 13.510430 3.842507 21 C 6.102749 2.198893 1.322928 12.521079 3.526207 22 C 2.315838 6.493858 7.949698 7.761663 4.760351 23 C 7.360943 5.157704 5.021990 14.446149 4.320737 24 C 2.460718 6.876602 8.793706 5.387719 5.527518 25 C 6.533278 1.321988 1.355547 12.115362 4.072727 26 C 3.739935 8.074386 9.904363 4.831552 6.815878 27 C 2.842289 6.701461 8.799369 4.832191 5.590219 28 C 4.878185 8.967301 10.885908 3.509130 7.921989 29 C 4.226585 7.749178 9.887665 3.508718 6.891351 30 C 5.071182 8.820891 10.877339 2.595980 7.953429 31 C 6.475105 9.980668 12.062883 1.158064 9.283657 32 H 3.328745 4.933558 5.913556 10.941457 2.140780 33 H 3.036747 2.721244 4.204775 9.492216 2.159784 34 H 3.998567 3.302576 3.914422 11.070247 2.200619 35 H 2.752485 5.337575 7.093778 9.273277 2.810087 36 H 4.032737 5.492418 6.787067 11.026165 2.769333 37 H 3.215050 6.409243 7.848714 10.085236 3.494374 38 H 3.798849 2.054858 4.152337 9.743706 1.936767 39 H 5.212545 3.575170 4.906246 11.446200 2.725262 40 H 7.583432 5.776987 5.185635 15.052836 4.715124 41 H 7.523157 5.201516 5.603476 13.908901 4.717989 42 H 6.402562 3.226334 2.155260 13.076954 3.916713 43 H 3.358764 7.324516 8.677455 7.724781 5.770809 44 H 7.266229 2.101917 2.151048 12.364408 4.910843 45 H 4.092560 8.464839 10.136963 5.635983 7.100525 46 H 2.470144 5.936566 8.096293 5.651317 4.807425 47 H 5.842887 9.924016 11.780498 3.489071 8.902928 48 H 4.861862 7.898029 10.099341 3.487735 7.226005 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530761 3.902339 3.059520 0.000000 15 C 1.507560 2.889851 3.861830 2.489956 0.000000 16 C 3.167084 3.065025 1.393661 3.839915 4.494282 17 C 3.548892 3.660676 1.395494 3.583535 4.888896 18 C 3.671029 4.426060 5.880670 4.269962 2.216374 19 C 4.441250 4.372683 2.449621 4.853329 5.829661 20 C 4.723399 4.816133 2.436818 4.643012 6.145141 21 C 4.797958 2.527897 3.431227 6.002880 5.394392 22 C 3.914094 4.506860 6.162548 4.777025 2.434704 23 C 5.056935 5.074039 2.788911 5.161398 6.512908 24 C 4.940221 5.573961 7.020010 5.312582 3.585404 25 C 5.598257 3.473946 4.010407 6.516043 6.180360 26 C 6.159373 6.719152 8.317390 6.569547 4.720261 27 C 5.225679 5.826512 7.025376 5.365145 4.128033 28 C 7.354586 7.858946 9.422858 7.643894 5.971498 29 C 6.589084 7.108329 8.299662 6.632236 5.513673 30 C 7.537821 8.027501 9.414131 7.669842 6.301562 31 C 8.921741 9.365534 10.722731 8.981859 7.721682 32 H 1.094982 2.806174 2.643842 2.158787 2.117140 33 H 2.859314 1.092719 3.455258 4.190197 2.642762 34 H 2.721735 1.089870 2.897501 4.203613 3.034236 35 H 2.160694 4.172802 3.509408 1.090494 2.738297 36 H 2.170084 4.239824 2.690725 1.092343 3.443631 37 H 2.162210 4.697339 4.009984 1.092014 2.722322 38 H 3.227618 2.450273 2.685501 3.766772 3.750391 39 H 3.735663 3.917088 2.133651 3.578350 4.908650 40 H 5.159248 5.044453 3.426079 5.644761 6.480120 41 H 5.604433 5.735432 3.423563 5.339639 6.999263 42 H 4.942157 2.860752 3.752348 6.229804 5.529369 43 H 4.948825 5.364557 7.159267 5.825705 3.494257 44 H 6.457689 4.457046 4.797599 7.243228 7.037844 45 H 6.334149 6.888898 8.583808 6.863569 4.839082 46 H 4.581582 5.217764 6.174392 4.623722 3.728514 47 H 8.291669 8.766782 10.410589 8.612610 6.866389 48 H 7.060896 7.545640 8.551007 6.972890 6.151535 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634780 6.767558 0.000000 19 C 1.383907 2.789597 7.992096 0.000000 20 C 2.756230 1.392130 8.107007 2.428116 0.000000 21 C 3.402641 4.184903 6.871062 4.129600 4.804680 22 C 6.652764 7.247263 1.368388 8.008428 8.521727 23 C 2.362365 2.386021 8.617317 1.386672 1.385382 24 C 7.911407 7.745875 1.475047 9.258591 9.117030 25 C 4.534753 4.152875 7.385248 5.131173 4.785228 26 C 9.126268 9.106663 2.508024 10.487706 10.473748 27 C 8.100014 7.516489 2.484482 9.396010 8.888727 28 C 10.322352 10.101152 3.778898 11.675170 11.479563 29 C 9.423551 8.688064 3.763899 10.701173 10.047569 30 C 10.454796 9.913674 4.266649 11.771448 11.286291 31 C 11.808807 11.139386 5.704548 13.109992 12.500605 32 H 2.766072 3.847357 4.314956 3.986231 4.812347 33 H 4.123164 4.470969 3.661015 5.449162 5.722549 34 H 2.941933 4.209911 4.682390 4.229705 5.209674 35 H 4.550443 3.773961 4.072055 5.566412 4.932721 36 H 3.379820 2.959403 5.335492 4.154872 3.803472 37 H 4.573616 4.590051 4.289799 5.531351 5.540830 38 H 3.962453 2.850662 4.918427 5.012223 4.164721 39 H 3.355144 1.083636 6.547197 3.873198 2.148270 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839272 2.167379 8.869556 3.400620 1.083205 42 H 3.336212 4.693523 7.096382 3.998098 5.204763 43 H 7.568391 8.282368 2.213758 8.915572 9.545277 44 H 5.408979 4.672111 8.125674 5.877832 5.187708 45 H 9.249606 9.498261 2.735425 10.614454 10.840277 46 H 7.331510 6.551542 2.673656 8.582541 7.912741 47 H 11.258278 11.134494 4.655109 12.620057 12.511608 48 H 9.762783 8.771996 4.633949 10.984684 10.096533 21 22 23 24 25 21 C 0.000000 22 C 6.838787 0.000000 23 C 4.756445 8.826558 0.000000 24 C 7.935951 2.536606 9.768552 0.000000 25 C 2.091640 7.702876 5.217603 8.163992 0.000000 26 C 9.019644 3.022338 11.072350 1.401398 9.329290 27 C 8.102171 3.766830 9.714423 1.400883 7.982208 28 C 10.096234 4.404153 12.175173 2.421991 10.203771 29 C 9.283165 4.948123 10.949266 2.422092 8.983896 30 C 10.214354 5.202872 12.118761 2.791739 10.045978 31 C 11.476823 6.616590 13.395766 4.229654 11.165104 32 H 4.769662 4.230354 4.839219 5.697247 5.924824 33 H 3.245549 3.817824 6.101951 4.694164 3.888761 34 H 2.642636 4.446228 5.187797 5.973800 4.134747 35 H 6.321494 4.870478 5.692986 4.864225 6.511062 36 H 5.984283 5.798385 4.301788 6.375705 6.461953 37 H 6.875048 4.677483 5.930371 5.330665 7.535843 38 H 3.770736 5.622579 5.056348 5.623925 3.250720 39 H 4.679955 7.217282 3.372181 7.354277 4.237083 40 H 4.581992 8.525227 2.163095 9.987339 5.830086 41 H 5.641266 9.388981 2.141594 9.781058 5.299142 42 H 1.081186 6.863216 4.882327 8.275307 3.152558 43 H 7.558651 1.079931 9.797255 2.941657 8.489010 44 H 3.136003 8.552052 5.751039 8.775859 1.080514 45 H 9.163878 2.726652 11.317425 2.162043 9.695411 46 H 7.457024 4.031379 8.803725 2.146765 7.220688 47 H 10.970516 5.067832 13.169761 3.406303 11.140384 48 H 9.612543 5.890388 11.101026 3.406751 9.088363 26 27 28 29 30 26 C 0.000000 27 C 2.416595 0.000000 28 C 1.385762 2.791393 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400249 1.399200 0.000000 31 C 3.721589 3.722180 2.455585 2.455115 1.437916 32 H 6.805409 6.152859 8.075666 7.531885 8.391886 33 H 5.793978 4.974010 6.893720 6.218418 7.075082 34 H 7.004479 6.441779 8.237036 7.763128 8.570187 35 H 6.184673 4.663356 7.125221 5.846768 6.979247 36 H 7.651398 6.350121 8.709218 7.585763 8.679471 37 H 6.461333 5.534627 7.555025 6.775409 7.690683 38 H 6.962729 5.268616 7.825784 6.358733 7.562022 39 H 8.745071 6.945769 9.631631 8.025415 9.311109 40 H 11.158247 10.231456 12.394073 11.563455 12.578619 41 H 11.162333 9.422298 12.094421 10.502077 11.793535 42 H 9.289246 8.602818 10.445417 9.838473 10.693803 43 H 2.915833 4.304324 4.246503 5.302451 5.276723 44 H 9.947889 8.450089 10.721572 9.342860 10.443865 45 H 1.084491 3.404089 2.133905 3.875422 3.386103 46 H 3.394548 1.083532 3.874848 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157037 48 H 3.875231 2.150563 3.409331 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400781 3.328657 0.000000 34 H 9.948919 2.561724 1.782501 0.000000 35 H 8.227826 3.061641 4.270742 4.700123 0.000000 36 H 9.964092 2.502129 4.748379 4.521421 1.777446 37 H 9.003282 2.487967 4.909417 4.831384 1.774743 38 H 8.742588 4.038740 2.568729 3.507330 3.451261 39 H 10.468103 4.301943 4.513874 4.670637 3.444766 40 H 13.943656 4.520843 6.127501 4.696103 6.452400 41 H 12.943714 5.786631 6.577096 6.217058 5.484015 42 H 12.002949 4.678410 3.636183 2.534510 6.707351 43 H 6.618752 5.166377 4.632641 5.208067 5.933079 44 H 11.474910 6.864973 4.778422 5.186550 7.124956 45 H 4.587306 6.825590 5.997917 7.008184 6.640067 46 H 4.600528 5.593213 4.470849 5.942126 3.823015 47 H 2.674482 8.950901 7.788145 9.076917 8.139926 48 H 2.673190 8.068394 6.704319 8.303107 6.075117 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964512 4.801580 0.000000 39 H 3.097188 4.633675 2.388998 0.000000 40 H 4.973730 6.199894 5.988066 4.955817 0.000000 41 H 4.461138 6.230686 4.723853 2.501636 4.297755 42 H 6.204835 6.991389 4.582110 5.345926 4.213273 43 H 6.842571 5.654555 6.600939 8.272241 9.366266 44 H 7.148840 8.296952 3.767701 4.597802 6.605422 45 H 7.951007 6.661077 7.482508 9.248834 11.197186 46 H 5.534249 4.945454 4.347630 5.924003 9.469607 47 H 9.689415 8.460509 8.859925 10.691186 13.301841 48 H 7.841365 7.199156 6.451469 8.004089 11.903508 41 42 43 44 45 41 H 0.000000 42 H 6.127533 0.000000 43 H 10.431398 7.514573 0.000000 44 H 5.501832 4.169017 9.341500 0.000000 45 H 11.600510 9.311760 2.266653 10.393318 0.000000 46 H 8.400491 8.024992 4.774345 7.656928 4.295509 47 H 13.147523 11.272912 4.702308 11.668698 2.461121 48 H 10.446432 10.258309 6.322348 9.332862 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302115 0.000000 Symmetry turned off 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 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5902120788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3359 2814. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001205 -0.000003140 -0.000001332 2 9 0.000000649 -0.000002394 0.000000049 3 9 -0.000000402 0.000001319 0.000000599 4 8 -0.000000444 0.000001524 0.000000833 5 7 0.000000145 -0.000000651 0.000003513 6 7 -0.000000758 -0.000000536 -0.000001520 7 7 -0.000000674 0.000000661 0.000003953 8 7 -0.000000356 -0.000001737 0.000005999 9 7 -0.000000576 0.000002694 -0.000001129 10 6 -0.000000539 0.000000136 -0.000000073 11 6 0.000000568 -0.000000867 -0.000001498 12 6 0.000000224 -0.000001901 0.000001257 13 6 0.000000261 0.000000228 0.000001280 14 6 -0.000000099 0.000001442 -0.000002377 15 6 0.000000401 -0.000000704 -0.000002799 16 6 0.000000668 -0.000000731 -0.000000520 17 6 -0.000000585 0.000001950 0.000000609 18 6 0.000001438 -0.000000803 -0.000001001 19 6 -0.000000405 -0.000000621 0.000000012 20 6 -0.000000152 0.000002374 0.000000652 21 6 -0.000000555 -0.000001550 0.000003712 22 6 0.000000230 -0.000002815 -0.000002507 23 6 -0.000000271 0.000000794 0.000001270 24 6 -0.000000046 -0.000000426 -0.000001681 25 6 0.000000886 -0.000000376 0.000004598 26 6 -0.000000171 -0.000001153 -0.000002084 27 6 -0.000000038 0.000001147 -0.000000692 28 6 0.000000623 -0.000000115 -0.000002486 29 6 -0.000000497 0.000002240 -0.000001349 30 6 -0.000000465 0.000001014 -0.000000791 31 6 0.000000026 0.000002255 -0.000001575 32 1 0.000000314 -0.000001496 -0.000001902 33 1 0.000000219 -0.000001413 0.000001483 34 1 0.000000514 -0.000002470 0.000001154 35 1 -0.000000341 0.000001907 -0.000002452 36 1 -0.000000235 0.000001401 -0.000002740 37 1 0.000000157 0.000000561 -0.000004061 38 1 -0.000000364 0.000001531 0.000001834 39 1 -0.000000817 0.000002880 0.000000721 40 1 0.000000384 -0.000001576 0.000000106 41 1 -0.000000781 0.000003467 0.000001102 42 1 0.000000623 -0.000003247 0.000003585 43 1 0.000000849 -0.000003842 -0.000002009 44 1 -0.000000729 0.000001075 0.000006334 45 1 0.000000704 -0.000002359 -0.000002488 46 1 -0.000000460 0.000001980 -0.000000823 47 1 0.000000293 -0.000001004 -0.000002298 48 1 -0.000000619 0.000003346 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006334 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000794 RMS 0.000000155 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= -2.00D-11 DEPred=-5.55D-11 R= 3.61D-01 Trust test= 3.61D-01 RLast= 1.40D-04 DXMaxT set to 1.65D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00130 0.00268 0.00424 0.00456 0.00536 Eigenvalues --- 0.00751 0.00938 0.01278 0.01388 0.01477 Eigenvalues --- 0.01542 0.01797 0.01854 0.02056 0.02085 Eigenvalues --- 0.02098 0.02147 0.02152 0.02178 0.02184 Eigenvalues --- 0.02188 0.02196 0.02203 0.02209 0.02214 Eigenvalues --- 0.02237 0.02257 0.02273 0.02282 0.02302 Eigenvalues --- 0.02442 0.02498 0.02515 0.02797 0.04052 Eigenvalues --- 0.04880 0.05092 0.05244 0.05638 0.05655 Eigenvalues --- 0.05715 0.05815 0.06700 0.06964 0.07128 Eigenvalues --- 0.07714 0.08490 0.08543 0.09278 0.12393 Eigenvalues --- 0.14882 0.15423 0.15856 0.15942 0.15994 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16021 0.16067 0.16167 0.16244 0.17147 Eigenvalues --- 0.17483 0.19329 0.20334 0.21685 0.22030 Eigenvalues --- 0.22604 0.22735 0.23467 0.23959 0.24110 Eigenvalues --- 0.24202 0.24387 0.24895 0.24984 0.25031 Eigenvalues --- 0.25247 0.25495 0.25979 0.26618 0.27637 Eigenvalues --- 0.28504 0.28758 0.29437 0.30614 0.31493 Eigenvalues --- 0.32455 0.33322 0.33770 0.34098 0.34520 Eigenvalues --- 0.34568 0.34574 0.34707 0.34900 0.35226 Eigenvalues --- 0.35476 0.35483 0.35565 0.35569 0.35640 Eigenvalues --- 0.35654 0.35733 0.35922 0.36105 0.36325 Eigenvalues --- 0.37109 0.40207 0.40357 0.41905 0.42655 Eigenvalues --- 0.43180 0.43617 0.44603 0.45816 0.46470 Eigenvalues --- 0.46728 0.47151 0.47421 0.47587 0.47700 Eigenvalues --- 0.48107 0.49132 0.49509 0.51640 0.52457 Eigenvalues --- 0.53132 0.53391 0.54848 0.56862 0.62182 Eigenvalues --- 0.65007 0.66543 1.30363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.73151379D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30275459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29657 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84888 -0.00000 0.00000 -0.00000 -0.00000 2.84888 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61520 0.00000 0.00000 0.00000 0.00000 2.61520 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18061 0.00000 0.00000 0.00000 0.00000 2.18061 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20319 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15760 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07691 -0.00000 0.00000 -0.00000 -0.00000 2.07691 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12665 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90087 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02900 -0.00000 0.00000 -0.00001 -0.00001 3.02899 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00001 -0.00001 -1.01976 D11 1.05772 -0.00000 0.00000 -0.00001 -0.00001 1.05771 D12 3.12698 -0.00000 0.00000 -0.00001 -0.00001 3.12697 D13 1.96674 -0.00000 0.00000 -0.00003 -0.00003 1.96671 D14 -2.23898 -0.00000 0.00000 -0.00003 -0.00003 -2.23901 D15 -0.16971 -0.00000 0.00000 -0.00003 -0.00003 -0.16975 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01913 0.00000 0.00000 0.00002 0.00002 -3.01911 D19 0.12973 0.00000 0.00000 0.00002 0.00002 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13236 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00000 -0.00000 -0.92971 D31 1.22383 0.00000 0.00000 -0.00000 -0.00000 1.22383 D32 -3.00988 -0.00000 0.00000 -0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 0.00000 -0.00000 -0.00000 -2.99580 D34 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D35 1.20721 0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 0.00000 0.00000 -0.00000 -0.00000 -2.96541 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79006 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18183 -0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10592 -0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99527 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08749 -0.00000 0.00000 -0.00000 -0.00000 -3.08749 D57 -1.06342 -0.00000 0.00000 -0.00000 -0.00000 -1.06342 D58 3.11858 -0.00000 0.00000 -0.00000 -0.00000 3.11858 D59 1.02636 0.00000 0.00000 -0.00000 -0.00000 1.02636 D60 -3.12912 -0.00000 0.00000 -0.00000 -0.00000 -3.12912 D61 1.05288 -0.00000 0.00000 -0.00000 -0.00000 1.05288 D62 -1.03934 -0.00000 0.00000 -0.00000 -0.00000 -1.03934 D63 1.86190 0.00000 0.00000 0.00000 0.00000 1.86190 D64 -1.28325 -0.00000 0.00000 -0.00000 -0.00000 -1.28325 D65 -2.25644 0.00000 0.00000 0.00000 0.00000 -2.25644 D66 0.88160 -0.00000 0.00000 -0.00000 -0.00000 0.88160 D67 -0.17299 0.00000 0.00000 0.00000 0.00000 -0.17299 D68 2.96505 -0.00000 0.00000 -0.00000 -0.00000 2.96505 D69 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95744 0.00000 0.00000 0.00000 0.00000 -2.95744 D90 0.18421 0.00000 0.00000 0.00000 0.00000 0.18421 D91 0.19224 -0.00000 0.00000 0.00000 0.00000 0.19224 D92 -2.94929 -0.00000 0.00000 0.00000 0.00000 -2.94929 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.864239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549779 2.613160 2 9 0 -3.555805 -0.925757 1.739891 3 9 0 -6.938357 -0.987076 -1.492542 4 8 0 -0.783354 0.307699 -1.220978 5 7 0 -2.204880 2.004746 0.785040 6 7 0 1.569470 -1.036505 0.238551 7 7 0 -1.995508 2.742849 -0.324629 8 7 0 -3.831043 3.466091 0.764879 9 7 0 8.697598 0.778812 -1.731828 10 6 0 -1.506804 -0.179106 -0.116117 11 6 0 -0.867426 -1.537319 0.291551 12 6 0 -1.388667 0.834274 1.047742 13 6 0 -2.976218 -0.397401 -0.489824 14 6 0 -0.783726 -2.490956 -0.902936 15 6 0 0.499030 -1.348835 0.899833 16 6 0 -3.934697 -0.765121 0.452722 17 6 0 -3.419995 -0.236731 -1.803083 18 6 0 2.669530 -0.932284 1.066363 19 6 0 -5.270006 -0.969411 0.152037 20 6 0 -4.751635 -0.432654 -2.158575 21 6 0 -3.307920 2.438387 1.413188 22 6 0 2.416823 -1.173175 2.389463 23 6 0 -5.651481 -0.795735 -1.169770 24 6 0 3.974361 -0.574136 0.479071 25 6 0 -2.994493 3.608084 -0.292254 26 6 0 5.158476 -0.666157 1.222926 27 6 0 4.034967 -0.132553 -0.849012 28 6 0 6.375835 -0.317039 0.660351 29 6 0 5.247850 0.217576 -1.423019 30 6 0 6.421629 0.126978 -0.666845 31 6 0 7.682345 0.488022 -1.256627 32 1 0 -1.519064 -1.968849 1.058451 33 1 0 -0.344493 1.144792 1.133279 34 1 0 -1.720147 0.407379 1.994156 35 1 0 -0.125932 -2.073321 -1.665868 36 1 0 -1.773974 -2.651240 -1.335291 37 1 0 -0.383430 -3.454997 -0.582183 38 1 0 -1.027230 1.242311 -1.341128 39 1 0 -2.694802 0.040854 -2.558932 40 1 0 -5.980317 -1.250613 0.919232 41 1 0 -5.092961 -0.308947 -3.179128 42 1 0 -3.676106 1.985264 2.323178 43 1 0 3.096204 -1.142917 3.228377 44 1 0 -3.115923 4.364868 -1.053860 45 1 0 5.135638 -1.024143 2.246373 46 1 0 3.118249 -0.065424 -1.422740 47 1 0 7.289913 -0.391459 1.238440 48 1 0 5.291595 0.561470 -2.450305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530793 4.239651 6.295574 0.000000 5 N 4.975759 3.365202 6.045178 2.987443 0.000000 6 N 2.561234 5.341791 8.682295 3.077806 4.877866 7 N 5.885721 4.489481 6.301437 2.864038 1.349073 8 N 7.045482 4.507186 5.880649 4.817414 2.186399 9 N 9.345097 12.849291 15.737176 9.506386 11.256179 10 C 3.802527 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114334 6.351532 2.387238 3.818186 12 C 3.569941 2.876329 6.369413 2.406403 1.450939 13 C 4.990436 2.363622 4.129371 2.416693 2.826756 14 C 3.953119 4.137487 6.363078 2.816668 5.008022 15 C 1.744471 4.162497 7.821065 2.981016 4.309387 16 C 5.225810 1.351358 3.585427 3.726013 3.282509 17 C 6.219884 3.611906 3.610862 2.754474 3.633057 18 C 2.534954 6.261667 9.942962 4.323412 5.697821 19 C 6.537324 2.337022 2.342722 4.862739 4.317558 20 C 7.374199 4.107457 2.352176 4.144209 4.592576 21 C 5.820740 3.389048 5.775563 4.225174 1.341384 22 C 1.715217 6.012939 10.130349 5.046722 5.833824 23 C 7.481093 3.588160 1.340464 4.991878 4.852117 24 C 3.980967 7.643082 11.097080 5.128708 6.702780 25 C 7.009265 5.000039 6.173349 4.079731 2.086802 26 C 4.698244 8.733460 12.402020 6.498184 7.845029 27 C 4.972980 8.059244 11.025343 4.852669 6.795136 28 C 6.073532 10.008667 13.503763 7.428572 8.890158 29 C 6.290367 9.424200 12.245802 6.035260 7.975756 30 C 6.755827 10.317452 13.431757 7.228520 8.947102 31 C 8.189492 11.716395 14.696819 8.467694 10.209118 32 H 2.789256 2.387617 6.069611 3.304502 4.041603 33 H 3.266085 3.868807 7.410724 2.536897 2.078901 34 H 3.218265 2.282880 6.428940 3.350314 2.061191 35 H 4.400723 4.967909 6.900659 2.509858 5.192264 36 H 4.818382 3.950817 5.428169 3.122454 5.134170 37 H 3.891533 4.674724 7.063034 3.837432 5.915723 38 H 5.159547 4.537278 6.319376 0.973350 2.547304 39 H 6.419174 4.489492 4.494618 2.348395 3.908841 40 H 6.954874 2.580168 2.608438 5.832431 4.986912 41 H 8.326441 5.190380 2.590350 4.773606 5.422989 42 H 5.678572 2.971319 5.834106 4.872708 2.128557 43 H 2.451322 6.819968 11.090706 6.078817 6.631680 44 H 7.964991 5.999104 6.591414 4.682887 3.127575 45 H 4.423837 8.706744 12.639708 6.987904 8.074211 46 H 4.905130 7.435415 10.098992 3.924594 6.123365 47 H 6.774303 10.870443 14.500231 8.468483 9.802983 48 H 7.116543 9.901822 12.364750 6.203278 8.291420 6 7 8 9 10 6 N 0.000000 7 N 5.225874 0.000000 8 N 7.050952 2.253730 0.000000 9 N 7.614984 10.962672 13.054573 0.000000 10 C 3.213158 2.969870 4.411995 10.375835 0.000000 11 C 2.488390 4.469015 5.834482 10.047299 1.555552 12 C 3.592377 2.427822 3.601622 10.462400 1.547728 13 C 4.647823 3.293972 4.151093 11.798476 1.531824 14 C 2.992650 5.403293 6.895952 10.063496 2.546876 15 C 1.296412 4.946101 6.476979 8.869557 2.534521 16 C 5.515013 4.082962 4.243976 12.912430 2.561572 17 C 5.450016 3.618409 4.524851 12.160283 2.551367 18 C 1.380676 6.099512 7.854556 6.862603 4.405372 19 C 6.840352 4.972969 4.703176 14.202084 3.854631 20 C 6.787284 4.587310 4.959263 13.510427 3.842506 21 C 6.102752 2.198893 1.322927 12.521094 3.526196 22 C 2.315838 6.493859 7.949710 7.761664 4.760353 23 C 7.360942 5.157711 5.021954 14.446147 4.320736 24 C 2.460718 6.876602 8.793717 5.387719 5.527519 25 C 6.533278 1.321987 1.355548 12.115368 4.072720 26 C 3.739935 8.074387 9.904379 4.831552 6.815879 27 C 2.842288 6.701459 8.799375 4.832192 5.590217 28 C 4.878186 8.967301 10.885926 3.509129 7.921991 29 C 4.226584 7.749175 9.887672 3.508719 6.891350 30 C 5.071181 8.820889 10.877353 2.595980 7.953429 31 C 6.475105 9.980667 12.062898 1.158064 9.283657 32 H 3.328745 4.933559 5.913544 10.941457 2.140780 33 H 3.036749 2.721237 4.204780 9.492218 2.159783 34 H 3.998566 3.302576 3.914424 11.070245 2.200621 35 H 2.752488 5.337577 7.093762 9.273279 2.810086 36 H 4.032737 5.492424 6.787046 11.026166 2.769335 37 H 3.215048 6.409246 7.848699 10.085232 3.494374 38 H 3.798847 2.054860 4.152329 9.743704 1.936767 39 H 5.212545 3.575178 4.906222 11.446198 2.725263 40 H 7.583432 5.776991 5.185604 15.052836 4.715124 41 H 7.523155 5.201523 5.603440 13.908897 4.717988 42 H 6.402564 3.226334 2.155261 13.076971 3.916699 43 H 3.358764 7.324518 8.677473 7.724784 5.770811 44 H 7.266228 2.101916 2.151048 12.364414 4.910837 45 H 4.092561 8.464841 10.136982 5.635982 7.100528 46 H 2.470142 5.936561 8.096292 5.651319 4.807422 47 H 5.842887 9.924018 11.780519 3.489069 8.902930 48 H 4.861861 7.898024 10.099345 3.487736 7.226003 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902339 3.059518 0.000000 15 C 1.507560 2.889851 3.861829 2.489956 0.000000 16 C 3.167083 3.065025 1.393661 3.839913 4.494281 17 C 3.548892 3.660676 1.395494 3.583533 4.888895 18 C 3.671030 4.426063 5.880670 4.269962 2.216375 19 C 4.441249 4.372684 2.449622 4.853326 5.829661 20 C 4.723398 4.816133 2.436818 4.643010 6.145140 21 C 4.797950 2.527897 3.431205 6.002866 5.394391 22 C 3.914093 4.506863 6.162548 4.777023 2.434703 23 C 5.056935 5.074039 2.788912 5.161396 6.512908 24 C 4.940221 5.573963 7.020009 5.312582 3.585404 25 C 5.598251 3.473945 4.010396 6.516035 6.180358 26 C 6.159373 6.719155 8.317390 6.569547 4.720262 27 C 5.225678 5.826511 7.025374 5.365145 4.128032 28 C 7.354586 7.858949 9.422858 7.643893 5.971498 29 C 6.589083 7.108328 8.299659 6.632235 5.513672 30 C 7.537820 8.027502 9.414129 7.669841 6.301561 31 C 8.921740 9.365536 10.722729 8.981858 7.721682 32 H 1.094982 2.806174 2.643841 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190198 2.642764 34 H 2.721737 1.089870 2.897505 4.203614 3.034235 35 H 2.160694 4.172803 3.509404 1.090494 2.738299 36 H 2.170084 4.239825 2.690724 1.092343 3.443630 37 H 2.162210 4.697340 4.009984 1.092015 2.722320 38 H 3.227619 2.450272 2.685503 3.766774 3.750389 39 H 3.735664 3.917090 2.133652 3.578350 4.908651 40 H 5.159248 5.044454 3.426079 5.644759 6.480120 41 H 5.604432 5.735432 3.423563 5.339636 6.999261 42 H 4.942144 2.860751 3.752321 6.229785 5.529366 43 H 4.948824 5.364561 7.159268 5.825703 3.494256 44 H 6.457684 4.457044 4.797589 7.243221 7.037841 45 H 6.334150 6.888903 8.583810 6.863568 4.839083 46 H 4.581580 5.217761 6.174388 4.623723 3.728511 47 H 8.291669 8.766786 10.410590 8.612609 6.866390 48 H 7.060895 7.545638 8.551003 6.972890 6.151534 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634780 6.767557 0.000000 19 C 1.383907 2.789598 7.992096 0.000000 20 C 2.756229 1.392130 8.107006 2.428116 0.000000 21 C 3.402617 4.184879 6.871071 4.129572 4.804652 22 C 6.652764 7.247263 1.368387 8.008429 8.521726 23 C 2.362364 2.386021 8.617317 1.386672 1.385383 24 C 7.911407 7.745874 1.475047 9.258591 9.117028 25 C 4.534742 4.152861 7.385251 5.131161 4.785213 26 C 9.126269 9.106663 2.508024 10.487707 10.473747 27 C 8.100012 7.516487 2.484481 9.396008 8.888724 28 C 10.322352 10.101151 3.778898 11.675170 11.479561 29 C 9.423548 8.688060 3.763899 10.701170 10.047565 30 C 10.454795 9.913672 4.266648 11.771447 11.286287 31 C 11.808806 11.139383 5.704548 13.109991 12.500601 32 H 2.766071 3.847356 4.314957 3.986230 4.812345 33 H 4.123164 4.470966 3.661019 5.449162 5.722547 34 H 2.941939 4.209915 4.682389 4.229711 5.209679 35 H 4.550439 3.773956 4.072059 5.566408 4.932715 36 H 3.379817 2.959404 5.335493 4.154869 3.803471 37 H 4.573615 4.590051 4.289796 5.531351 5.540830 38 H 3.962454 2.850665 4.918426 5.012225 4.164723 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413446 41 H 3.839271 2.167378 8.869555 3.400620 1.083205 42 H 3.336179 4.693494 7.096391 3.998059 5.204729 43 H 7.568392 8.282368 2.213758 8.915573 9.545277 44 H 5.408970 4.672099 8.125677 5.877822 5.187694 45 H 9.249608 9.498262 2.735426 10.614456 10.840278 46 H 7.331506 6.551538 2.673654 8.582537 7.912736 47 H 11.258279 11.134494 4.655109 12.620059 12.511607 48 H 9.762780 8.771991 4.633949 10.984681 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838800 0.000000 23 C 4.756416 8.826558 0.000000 24 C 7.935961 2.536606 9.768552 0.000000 25 C 2.091641 7.702882 5.217589 8.163996 0.000000 26 C 9.019659 3.022340 11.072350 1.401398 9.329298 27 C 8.102177 3.766830 9.714421 1.400883 7.982209 28 C 10.096250 4.404155 12.175173 2.421992 10.203779 29 C 9.283172 4.948123 10.949263 2.422092 8.983897 30 C 10.214366 5.202873 12.118758 2.791739 10.045983 31 C 11.476836 6.616591 13.395764 4.229655 11.165110 32 H 4.769651 4.230354 4.839218 5.697247 5.924818 33 H 3.245556 3.817831 6.101950 4.694167 3.888760 34 H 2.642639 4.446228 5.187803 5.973799 4.134748 35 H 6.321482 4.870480 5.692980 4.864228 6.511053 36 H 5.984265 5.798383 4.301785 6.375706 6.461945 37 H 6.875036 4.677479 5.930370 5.330662 7.535836 38 H 3.770730 5.622578 5.056351 5.623923 3.250714 39 H 4.679937 7.217283 3.372181 7.354277 4.237071 40 H 4.581966 8.525229 2.163095 9.987340 5.830075 41 H 5.641239 9.388980 2.141594 9.781056 5.299126 42 H 1.081186 6.863229 4.882289 8.275319 3.152559 43 H 7.558668 1.079931 9.797256 2.941659 8.489019 44 H 3.136003 8.552057 5.751027 8.775863 1.080514 45 H 9.163896 2.726654 11.317427 2.162043 9.695421 46 H 7.457024 4.031377 8.803721 2.146765 7.220684 47 H 10.970535 5.067834 13.169761 3.406303 11.140394 48 H 9.612547 5.890388 11.101022 3.406751 9.088361 26 27 28 29 30 26 C 0.000000 27 C 2.416595 0.000000 28 C 1.385763 2.791393 0.000000 29 C 2.791056 1.386780 2.428702 0.000000 30 C 2.407458 2.407632 1.400249 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805410 6.152858 8.075667 7.531884 8.391885 33 H 5.793983 4.974009 6.893724 6.218416 7.075083 34 H 7.004479 6.441775 8.237036 7.763124 8.570185 35 H 6.184675 4.663359 7.125223 5.846770 6.979249 36 H 7.651398 6.350123 8.709218 7.585765 8.679471 37 H 6.461329 5.534625 7.555021 6.775406 7.690679 38 H 6.962728 5.268612 7.825782 6.358728 7.562019 39 H 8.745071 6.945767 9.631631 8.025413 9.311107 40 H 11.158249 10.231454 12.394074 11.563453 12.578619 41 H 11.162331 9.422294 12.094418 10.502073 11.793531 42 H 9.289264 8.602825 10.445436 9.838481 10.693817 43 H 2.915836 4.304325 4.246507 5.302453 5.276726 44 H 9.947896 8.450088 10.721579 9.342859 10.443869 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874848 2.148323 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400782 3.328659 0.000000 34 H 9.948917 2.561725 1.782501 0.000000 35 H 8.227828 3.061641 4.270743 4.700124 0.000000 36 H 9.964092 2.502127 4.748380 4.521423 1.777446 37 H 9.003278 2.487967 4.909418 4.831385 1.774742 38 H 8.742585 4.038741 2.568722 3.507330 3.451262 39 H 10.468101 4.301944 4.513873 4.670642 3.444762 40 H 13.943656 4.520842 6.127502 4.696109 6.452396 41 H 12.943710 5.786630 6.577093 6.217062 5.484008 42 H 12.002965 4.678394 3.636193 2.534512 6.707335 43 H 6.618755 5.166376 4.632650 5.208067 5.933081 44 H 11.474914 6.864968 4.778419 5.186550 7.124947 45 H 4.587305 6.825591 5.997925 7.008186 6.640070 46 H 4.600529 5.593211 4.470843 5.942121 3.823019 47 H 2.674481 8.950902 7.788151 9.076918 8.139928 48 H 2.673190 8.068393 6.704315 8.303102 6.075119 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964518 4.801581 0.000000 39 H 3.097191 4.633676 2.389003 0.000000 40 H 4.973726 6.199895 5.988068 4.955817 0.000000 41 H 4.461137 6.230685 4.723856 2.501634 4.297754 42 H 6.204811 6.991372 4.582103 5.345903 4.213235 43 H 6.842568 5.654550 6.600939 8.272243 9.366268 44 H 7.148833 8.296945 3.767695 4.597791 6.605412 45 H 7.951007 6.661074 7.482508 9.248836 11.197189 46 H 5.534252 4.945453 4.347624 5.924001 9.469604 47 H 9.689415 8.460504 8.859924 10.691186 13.301843 48 H 7.841367 7.199154 6.451463 8.004085 11.903505 41 42 43 44 45 41 H 0.000000 42 H 6.127500 0.000000 43 H 10.431397 7.514592 0.000000 44 H 5.501817 4.169017 9.341508 0.000000 45 H 11.600509 9.311781 2.266657 10.393327 0.000000 46 H 8.400487 8.024992 4.774344 7.656923 4.295508 47 H 13.147520 11.272935 4.702312 11.668707 2.461122 48 H 10.446426 10.258314 6.322350 9.332859 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484416 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909176813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3685. 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 3.55D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000742 -0.000003323 -0.000001773 2 9 0.000000571 -0.000002415 0.000000035 3 9 -0.000000489 0.000001268 0.000000603 4 8 -0.000000316 0.000001417 0.000000555 5 7 0.000000003 -0.000001126 0.000003463 6 7 -0.000000606 -0.000000416 -0.000001152 7 7 -0.000000557 0.000000377 0.000003890 8 7 -0.000000001 -0.000001340 0.000005709 9 7 -0.000000738 0.000002670 -0.000001090 10 6 -0.000000089 0.000000004 0.000000297 11 6 0.000000383 -0.000000346 -0.000001419 12 6 0.000000395 -0.000001659 0.000001330 13 6 -0.000000134 0.000000262 0.000000661 14 6 -0.000000068 0.000001132 -0.000002588 15 6 0.000000731 -0.000000775 -0.000002526 16 6 0.000000593 -0.000000792 0.000000032 17 6 -0.000000589 0.000001927 0.000000556 18 6 0.000000858 -0.000001112 -0.000001502 19 6 -0.000000467 -0.000000607 -0.000000178 20 6 -0.000000406 0.000002260 0.000000689 21 6 0.000000061 -0.000001689 0.000003643 22 6 0.000000564 -0.000002640 -0.000002095 23 6 0.000000020 0.000000962 0.000001158 24 6 0.000000138 -0.000000434 -0.000001602 25 6 0.000000033 -0.000000093 0.000005007 26 6 0.000000294 -0.000001059 -0.000002199 27 6 -0.000000098 0.000001390 -0.000001170 28 6 0.000000118 -0.000000260 -0.000002265 29 6 -0.000000329 0.000002044 -0.000000919 30 6 -0.000000230 0.000001219 -0.000001234 31 6 -0.000000150 0.000002194 -0.000001487 32 1 0.000000349 -0.000001509 -0.000001813 33 1 0.000000203 -0.000001421 0.000001615 34 1 0.000000420 -0.000002570 0.000001085 35 1 -0.000000315 0.000001962 -0.000002414 36 1 -0.000000206 0.000001429 -0.000002709 37 1 0.000000127 0.000000620 -0.000004093 38 1 -0.000000447 0.000001520 0.000001914 39 1 -0.000000678 0.000002928 0.000000855 40 1 0.000000454 -0.000001594 0.000000216 41 1 -0.000000797 0.000003486 0.000001089 42 1 0.000000460 -0.000003161 0.000003519 43 1 0.000000987 -0.000003716 -0.000002044 44 1 -0.000000714 0.000001078 0.000006334 45 1 0.000000669 -0.000002399 -0.000002341 46 1 -0.000000377 0.000001936 -0.000000836 47 1 0.000000321 -0.000000994 -0.000002208 48 1 -0.000000695 0.000003362 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006334 RMS 0.000001731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000627 RMS 0.000000107 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= 1.82D-12 DEPred=-1.86D-11 R=-9.76D-02 Trust test=-9.76D-02 RLast= 6.57D-05 DXMaxT set to 8.25D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00125 0.00270 0.00445 0.00479 0.00537 Eigenvalues --- 0.00750 0.00934 0.01263 0.01397 0.01470 Eigenvalues --- 0.01539 0.01801 0.01858 0.02069 0.02087 Eigenvalues --- 0.02098 0.02148 0.02152 0.02178 0.02185 Eigenvalues --- 0.02188 0.02197 0.02204 0.02210 0.02214 Eigenvalues --- 0.02237 0.02259 0.02273 0.02283 0.02301 Eigenvalues --- 0.02444 0.02495 0.02511 0.02796 0.04050 Eigenvalues --- 0.04873 0.05084 0.05260 0.05640 0.05666 Eigenvalues --- 0.05714 0.05805 0.06712 0.07008 0.07034 Eigenvalues --- 0.07706 0.08474 0.08567 0.09260 0.12353 Eigenvalues --- 0.14780 0.14936 0.15882 0.15944 0.15994 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16021 0.16051 0.16177 0.16242 0.17150 Eigenvalues --- 0.17527 0.19303 0.20281 0.21033 0.22028 Eigenvalues --- 0.22524 0.22718 0.23436 0.23931 0.24125 Eigenvalues --- 0.24294 0.24516 0.24902 0.24936 0.25008 Eigenvalues --- 0.25293 0.25409 0.25973 0.26724 0.27608 Eigenvalues --- 0.28238 0.28747 0.29439 0.30726 0.31378 Eigenvalues --- 0.32355 0.33388 0.33847 0.34128 0.34526 Eigenvalues --- 0.34570 0.34573 0.34747 0.34896 0.35171 Eigenvalues --- 0.35474 0.35485 0.35552 0.35596 0.35631 Eigenvalues --- 0.35673 0.35719 0.35926 0.36122 0.36366 Eigenvalues --- 0.37073 0.40035 0.40397 0.41912 0.42678 Eigenvalues --- 0.43143 0.43337 0.44386 0.45773 0.46227 Eigenvalues --- 0.46724 0.47039 0.47330 0.47514 0.47604 Eigenvalues --- 0.48089 0.48959 0.49569 0.50886 0.52472 Eigenvalues --- 0.53097 0.53453 0.54811 0.56825 0.61574 Eigenvalues --- 0.65146 0.67099 1.30559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.08879457D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25160142D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29657 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84888 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61520 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11378 A38 2.18061 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07691 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00001 0.00001 -3.13856 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02899 0.00000 0.00000 0.00000 0.00000 3.02899 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 0.00000 0.00000 0.00001 0.00001 -1.01975 D11 1.05771 0.00000 0.00000 0.00000 0.00000 1.05771 D12 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D13 1.96671 0.00000 0.00000 0.00001 0.00001 1.96672 D14 -2.23901 0.00000 0.00000 0.00001 0.00001 -2.23900 D15 -0.16975 0.00000 0.00000 0.00001 0.00001 -0.16974 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 -0.00000 0.00000 -0.00000 -0.00000 -3.01911 D19 0.12975 -0.00000 0.00000 -0.00000 -0.00000 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22383 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00988 -0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99580 0.00000 0.00000 0.00000 0.00000 -2.99580 D34 -0.84226 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20722 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16424 D37 -2.96541 0.00000 0.00000 0.00000 0.00000 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91593 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18183 -0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08749 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06342 0.00000 0.00000 -0.00000 -0.00000 -1.06342 D58 3.11858 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02636 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12912 -0.00000 0.00000 -0.00000 -0.00000 -3.12912 D61 1.05288 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03934 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86190 -0.00000 0.00000 -0.00001 -0.00001 1.86189 D64 -1.28325 -0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25644 -0.00000 0.00000 -0.00001 -0.00001 -2.25644 D66 0.88160 0.00000 0.00000 0.00000 0.00000 0.88160 D67 -0.17299 -0.00000 0.00000 -0.00001 -0.00001 -0.17300 D68 2.96505 0.00000 0.00000 0.00000 0.00000 2.96505 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95744 -0.00000 0.00000 -0.00006 -0.00006 -2.95750 D90 0.18421 -0.00000 0.00000 -0.00006 -0.00006 0.18415 D91 0.19224 -0.00000 0.00000 -0.00006 -0.00006 0.19218 D92 -2.94929 -0.00000 0.00000 -0.00006 -0.00006 -2.94935 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00001 -0.00001 -3.12070 D105 3.13523 -0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00001 0.00001 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 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=-2.104735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758473 -1.549798 2.613147 2 9 0 -3.555801 -0.925764 1.739887 3 9 0 -6.938364 -0.987057 -1.492536 4 8 0 -0.783357 0.307697 -1.220985 5 7 0 -2.204868 2.004740 0.785050 6 7 0 1.569468 -1.036516 0.238542 7 7 0 -1.995502 2.742845 -0.324618 8 7 0 -3.831019 3.466098 0.764913 9 7 0 8.697596 0.778829 -1.731815 10 6 0 -1.506804 -0.179111 -0.116124 11 6 0 -0.867429 -1.537329 0.291535 12 6 0 -1.388658 0.834261 1.047740 13 6 0 -2.976219 -0.397400 -0.489827 14 6 0 -0.783731 -2.490958 -0.902958 15 6 0 0.499027 -1.348850 0.899819 16 6 0 -3.934696 -0.765120 0.452720 17 6 0 -3.420001 -0.236722 -1.803084 18 6 0 2.669526 -0.932292 1.066357 19 6 0 -5.270008 -0.969405 0.152038 20 6 0 -4.751642 -0.432639 -2.158573 21 6 0 -3.307898 2.438386 1.413211 22 6 0 2.416814 -1.173185 2.389456 23 6 0 -5.651486 -0.795722 -1.169767 24 6 0 3.974357 -0.574139 0.479069 25 6 0 -2.994480 3.608087 -0.292230 26 6 0 5.158461 -0.666086 1.222950 27 6 0 4.034975 -0.132623 -0.849035 28 6 0 6.375821 -0.316964 0.660378 29 6 0 5.247858 0.217509 -1.423040 30 6 0 6.421626 0.126984 -0.666841 31 6 0 7.682343 0.488033 -1.256619 32 1 0 -1.519068 -1.968862 1.058432 33 1 0 -0.344483 1.144775 1.133274 34 1 0 -1.720135 0.407363 1.994153 35 1 0 -0.125939 -2.073318 -1.665889 36 1 0 -1.773980 -2.651240 -1.335312 37 1 0 -0.383435 -3.455002 -0.582212 38 1 0 -1.027231 1.242310 -1.341130 39 1 0 -2.694809 0.040864 -2.558934 40 1 0 -5.980316 -1.250608 0.919235 41 1 0 -5.092971 -0.308927 -3.179124 42 1 0 -3.676077 1.985263 2.323204 43 1 0 3.096191 -1.142928 3.228373 44 1 0 -3.115912 4.364876 -1.053830 45 1 0 5.135617 -1.024014 2.246418 46 1 0 3.118265 -0.065549 -1.422783 47 1 0 7.289890 -0.391326 1.238488 48 1 0 5.291612 0.561350 -2.450343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445780 0.000000 3 F 8.741544 4.679107 0.000000 4 O 4.530794 4.239650 6.295573 0.000000 5 N 4.975748 3.365202 6.045182 2.987444 0.000000 6 N 2.561234 5.341787 8.682297 3.077810 4.877860 7 N 5.885714 4.489477 6.301434 2.864038 1.349073 8 N 7.045468 4.507190 5.880667 4.817420 2.186399 9 N 9.345099 12.849284 15.737180 9.506386 11.256162 10 C 3.802523 2.863679 5.661194 1.407507 2.463455 11 C 2.834359 3.114335 6.351532 2.387238 3.818187 12 C 3.569931 2.876328 6.369414 2.406402 1.450939 13 C 4.990430 2.363621 4.129371 2.416692 2.826759 14 C 3.953122 4.137492 6.363083 2.816666 5.008023 15 C 1.744472 4.162493 7.821064 2.981018 4.309384 16 C 5.225802 1.351358 3.585427 3.726012 3.282510 17 C 6.219880 3.611906 3.610861 2.754473 3.633061 18 C 2.534955 6.261659 9.942961 4.323413 5.697806 19 C 6.537315 2.337022 2.342722 4.862738 4.317560 20 C 7.374193 4.107457 2.352176 4.144208 4.592580 21 C 5.820725 3.389053 5.775578 4.225179 1.341384 22 C 1.715217 6.012927 10.130343 5.046720 5.833804 23 C 7.481085 3.588160 1.340464 4.991877 4.852120 24 C 3.980968 7.643074 11.097080 5.128709 6.702764 25 C 7.009255 5.000038 6.173354 4.079734 2.086802 26 C 4.698243 8.733443 12.402018 6.498174 7.844978 27 C 4.972983 8.059248 11.025348 4.852684 6.795159 28 C 6.073532 10.008651 13.503761 7.428563 8.890111 29 C 6.290370 9.424203 12.245808 6.035272 7.975775 30 C 6.755828 10.317445 13.431760 7.228520 8.947086 31 C 8.189494 11.716388 14.696823 8.467695 10.209101 32 H 2.789255 2.387618 6.069608 3.304502 4.041605 33 H 3.266077 3.868807 7.410724 2.536896 2.078901 34 H 3.218250 2.282881 6.428943 3.350314 2.061191 35 H 4.400728 4.967912 6.900663 2.509855 5.192264 36 H 4.818384 3.950823 5.428175 3.122453 5.134174 37 H 3.891538 4.674730 7.063040 3.837430 5.915725 38 H 5.159546 4.537276 6.319374 0.973350 2.547306 39 H 6.419173 4.489492 4.494617 2.348394 3.908846 40 H 6.954864 2.580168 2.608439 5.832431 4.986913 41 H 8.326437 5.190380 2.590350 4.773605 5.422994 42 H 5.678553 2.971330 5.834129 4.872713 2.128557 43 H 2.451321 6.819952 11.090697 6.078815 6.631657 44 H 7.964983 5.999102 6.591417 4.682890 3.127575 45 H 4.423836 8.706720 12.639705 6.987888 8.074135 46 H 4.905134 7.435430 10.099001 3.924626 6.123428 47 H 6.774301 10.870421 14.500227 8.468468 9.802916 48 H 7.116546 9.901831 12.364759 6.203298 8.291463 6 7 8 9 10 6 N 0.000000 7 N 5.225872 0.000000 8 N 7.050948 2.253730 0.000000 9 N 7.614985 10.962660 13.054550 0.000000 10 C 3.213158 2.969870 4.412001 10.375832 0.000000 11 C 2.488391 4.469014 5.834487 10.047299 1.555552 12 C 3.592370 2.427822 3.601622 10.462386 1.547728 13 C 4.647824 3.293970 4.151104 11.798475 1.531824 14 C 2.992653 5.403292 6.895961 10.063502 2.546876 15 C 1.296412 4.946099 6.476977 8.869557 2.534520 16 C 5.515012 4.082959 4.243986 12.912427 2.561572 17 C 5.450019 3.618408 4.524867 12.160286 2.551367 18 C 1.380676 6.099502 7.854539 6.862604 4.405369 19 C 6.840352 4.972966 4.703189 14.202084 3.854631 20 C 6.787287 4.587309 4.959281 13.510432 3.842505 21 C 6.102745 2.198893 1.322927 12.521071 3.526202 22 C 2.315838 6.493845 7.949686 7.761666 4.760346 23 C 7.360944 5.157708 5.021971 14.446150 4.320736 24 C 2.460718 6.876591 8.793697 5.387720 5.527515 25 C 6.533275 1.321987 1.355548 12.115352 4.072722 26 C 3.739940 8.074340 9.904317 4.831551 6.815866 27 C 2.842283 6.701491 8.799403 4.832192 5.590227 28 C 4.878189 8.967257 10.885866 3.509129 7.921978 29 C 4.226581 7.749202 9.887694 3.508719 6.891357 30 C 5.071182 8.820878 10.877331 2.595980 7.953426 31 C 6.475105 9.980655 12.062875 1.158064 9.283654 32 H 3.328745 4.933559 5.913549 10.941458 2.140781 33 H 3.036739 2.721239 4.204779 9.492199 2.159782 34 H 3.998556 3.302576 3.914424 11.070228 2.200621 35 H 2.752494 5.337575 7.093768 9.273287 2.810086 36 H 4.032740 5.492424 6.787059 11.026173 2.769336 37 H 3.215049 6.409245 7.848707 10.085238 3.494375 38 H 3.798850 2.054860 4.152334 9.743701 1.936767 39 H 5.212550 3.575178 4.906237 11.446204 2.725264 40 H 7.583431 5.776988 5.185615 15.052833 4.715123 41 H 7.523159 5.201521 5.603459 13.908905 4.717988 42 H 6.402555 3.226333 2.155261 13.076943 3.916706 43 H 3.358764 7.324502 8.677442 7.724789 5.770804 44 H 7.266227 2.101917 2.151048 12.364400 4.910839 45 H 4.092571 8.464769 10.136889 5.635980 7.100508 46 H 2.470132 5.936637 8.096364 5.651319 4.807444 47 H 5.842892 9.923953 11.780434 3.489069 8.902912 48 H 4.861855 7.898079 10.099398 3.487736 7.226017 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059521 0.000000 15 C 1.507560 2.889847 3.861828 2.489957 0.000000 16 C 3.167084 3.065026 1.393661 3.839917 4.494279 17 C 3.548892 3.660677 1.395495 3.583535 4.888896 18 C 3.671031 4.426049 5.880668 4.269968 2.216375 19 C 4.441250 4.372685 2.449622 4.853331 5.829659 20 C 4.723398 4.816134 2.436818 4.643012 6.145140 21 C 4.797954 2.527898 3.431216 6.002874 5.394387 22 C 3.914093 4.506846 6.162542 4.777029 2.434703 23 C 5.056935 5.074040 2.788912 5.161400 6.512907 24 C 4.940221 5.573949 7.020007 5.312588 3.585404 25 C 5.598253 3.473945 4.010400 6.516038 6.180356 26 C 6.159379 6.719115 8.317381 6.569573 4.720265 27 C 5.225673 5.826527 7.025381 5.365126 4.128029 28 C 7.354590 7.858913 9.422850 7.643916 5.971501 29 C 6.589079 7.108339 8.299666 6.632221 5.513670 30 C 7.537820 8.027488 9.414128 7.669846 6.301562 31 C 8.921741 9.365522 10.722728 8.981863 7.721683 32 H 1.094982 2.806176 2.643840 2.158786 2.117140 33 H 2.859314 1.092719 3.455256 4.190195 2.642759 34 H 2.721736 1.089870 2.897507 4.203614 3.034227 35 H 2.160694 4.172800 3.509405 1.090494 2.738302 36 H 2.170084 4.239826 2.690728 1.092343 3.443631 37 H 2.162210 4.697339 4.009987 1.092015 2.722321 38 H 3.227619 2.450272 2.685502 3.766772 3.750391 39 H 3.735664 3.917091 2.133652 3.578351 4.908653 40 H 5.159248 5.044454 3.426079 5.644763 6.480118 41 H 5.604431 5.735433 3.423563 5.339638 6.999262 42 H 4.942149 2.860751 3.752336 6.229795 5.529361 43 H 4.948823 5.364542 7.159259 5.825709 3.494256 44 H 6.457687 4.457045 4.797592 7.243224 7.037841 45 H 6.334162 6.888844 8.583796 6.863612 4.839091 46 H 4.581569 5.217806 6.174405 4.623678 3.728505 47 H 8.291676 8.766735 10.410577 8.612642 6.866394 48 H 7.060887 7.545666 8.551015 6.972860 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634776 6.767558 0.000000 19 C 1.383907 2.789598 7.992093 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402627 4.184893 6.871053 4.129585 4.804667 22 C 6.652755 7.247259 1.368387 8.008420 8.521722 23 C 2.362364 2.386022 8.617316 1.386672 1.385383 24 C 7.911402 7.745876 1.475047 9.258588 9.117030 25 C 4.534744 4.152867 7.385239 5.131163 4.785220 26 C 9.126258 9.106659 2.508024 10.487699 10.473746 27 C 8.100017 7.516496 2.484482 9.396013 8.888731 28 C 10.322342 10.101149 3.778898 11.675163 11.479560 29 C 9.423553 8.688069 3.763899 10.701175 10.047573 30 C 10.454792 9.913675 4.266649 11.771445 11.286291 31 C 11.808803 11.139386 5.704548 13.109989 12.500606 32 H 2.766070 3.847354 4.314957 3.986228 4.812343 33 H 4.123164 4.470966 3.661002 5.449162 5.722547 34 H 2.941941 4.209917 4.682372 4.229713 5.209681 35 H 4.550442 3.773957 4.072067 5.566411 4.932717 36 H 3.379822 2.959407 5.335498 4.154875 3.803475 37 H 4.573620 4.590053 4.289803 5.531357 5.540833 38 H 3.962452 2.850664 4.918424 5.012224 4.164722 39 H 3.355144 1.083636 6.547202 3.873198 2.148269 40 H 2.153577 3.872235 8.656947 1.082684 3.413446 41 H 3.839271 2.167378 8.869557 3.400620 1.083205 42 H 3.336196 4.693511 7.096370 3.998079 5.204749 43 H 7.568380 8.282363 2.213758 8.915561 9.545271 44 H 5.408971 4.672104 8.125668 5.877823 5.187699 45 H 9.249592 9.498257 2.735427 10.614444 10.840275 46 H 7.331520 6.551553 2.673655 8.582549 7.912748 47 H 11.258264 11.134488 4.655109 12.620047 12.511604 48 H 9.762790 8.772004 4.633949 10.984690 10.096539 21 22 23 24 25 21 C 0.000000 22 C 6.838774 0.000000 23 C 4.756430 8.826551 0.000000 24 C 7.935941 2.536607 9.768552 0.000000 25 C 2.091640 7.702863 5.217594 8.163982 0.000000 26 C 9.019600 3.022336 11.072346 1.401398 9.329243 27 C 8.102199 3.766835 9.714427 1.400883 7.982242 28 C 10.096194 4.404153 12.175169 2.421992 10.203727 29 C 9.283188 4.948128 10.949269 2.422092 8.983924 30 C 10.214345 5.202875 12.118760 2.791739 10.045968 31 C 11.476814 6.616593 13.395766 4.229655 11.165094 32 H 4.769656 4.230354 4.839216 5.697247 5.924820 33 H 3.245554 3.817813 6.101950 4.694148 3.888760 34 H 2.642639 4.446206 5.187805 5.973781 4.134748 35 H 6.321487 4.870488 5.692984 4.864237 6.511055 36 H 5.984277 5.798388 4.301791 6.375712 6.461951 37 H 6.875043 4.677488 5.930375 5.330669 7.535839 38 H 3.770734 5.622574 5.056350 5.623921 3.250717 39 H 4.679949 7.217282 3.372181 7.354281 4.237078 40 H 4.581977 8.525218 2.163095 9.987335 5.830076 41 H 5.641254 9.388977 2.141594 9.781060 5.299134 42 H 1.081186 6.863199 4.882311 8.275295 3.152559 43 H 7.558637 1.079931 9.797247 2.941661 8.488997 44 H 3.136003 8.552041 5.751030 8.775851 1.080514 45 H 9.163809 2.726646 11.317421 2.162044 9.695337 46 H 7.457086 4.031384 8.803732 2.146765 7.220763 47 H 10.970457 5.067830 13.169755 3.406303 11.140318 48 H 9.612590 5.890394 11.101032 3.406751 9.088420 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722181 2.455584 2.455116 1.437916 32 H 6.805416 6.152853 8.075672 7.531880 8.391886 33 H 5.793933 4.974027 6.893679 6.218428 7.075065 34 H 7.004437 6.441786 8.236997 7.763130 8.570168 35 H 6.184705 4.663341 7.125249 5.846756 6.979257 36 H 7.651423 6.350106 8.709241 7.585752 8.679478 37 H 6.461368 5.534595 7.555054 6.775381 7.690685 38 H 6.962706 5.268636 7.825762 6.358748 7.562016 39 H 8.745071 6.945778 9.631632 8.025423 9.311112 40 H 11.158238 10.231458 12.394064 11.563457 12.578615 41 H 11.162333 9.422303 12.094421 10.502082 11.793537 42 H 9.289202 8.602841 10.445377 9.838492 10.693791 43 H 2.915829 4.304334 4.246504 5.302462 5.276731 44 H 9.947842 8.450126 10.721527 9.342892 10.443856 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400764 3.328661 0.000000 34 H 9.948900 2.561728 1.782501 0.000000 35 H 8.227836 3.061641 4.270737 4.700123 0.000000 36 H 9.964099 2.502125 4.748379 4.521426 1.777446 37 H 9.003283 2.487968 4.909415 4.831386 1.774742 38 H 8.742582 4.038741 2.568722 3.507331 3.451259 39 H 10.468106 4.301942 4.513872 4.670644 3.444763 40 H 13.943653 4.520841 6.127502 4.696111 6.452399 41 H 12.943717 5.786627 6.577093 6.217064 5.484010 42 H 12.002938 4.678402 3.636189 2.534512 6.707341 43 H 6.618759 5.166375 4.632631 5.208042 5.933090 44 H 11.474901 6.864970 4.778420 5.186551 7.124950 45 H 4.587304 6.825604 5.997852 7.008125 6.640117 46 H 4.600529 5.593200 4.470899 5.942156 3.822969 47 H 2.674481 8.950910 7.788089 9.076866 8.139964 48 H 2.673190 8.068385 6.704347 8.303124 6.075089 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964517 4.801580 0.000000 39 H 3.097192 4.633676 2.389002 0.000000 40 H 4.973733 6.199901 5.988067 4.955817 0.000000 41 H 4.461140 6.230688 4.723854 2.501634 4.297754 42 H 6.204826 6.991381 4.582107 5.345918 4.213254 43 H 6.842572 5.654559 6.600934 8.272241 9.366253 44 H 7.148839 8.296948 3.767699 4.597798 6.605411 45 H 7.951049 6.661139 7.482474 9.248834 11.197175 46 H 5.534213 4.945387 4.347678 5.924018 9.469615 47 H 9.689448 8.460554 8.859893 10.691184 13.301830 48 H 7.841340 7.199108 6.451499 8.004100 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127520 0.000000 43 H 10.431393 7.514555 0.000000 44 H 5.501824 4.169017 9.341489 0.000000 45 H 11.600511 9.311691 2.266635 10.393243 0.000000 46 H 8.400498 8.025045 4.774358 7.657008 4.295509 47 H 13.147522 11.272854 4.702304 11.668630 2.461120 48 H 10.446438 10.258349 6.322362 9.332927 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617291 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911073982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3126. 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 4.00D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000683 -0.000003074 -0.000001873 2 9 0.000000505 -0.000002432 -0.000000129 3 9 -0.000000486 0.000001262 0.000000641 4 8 -0.000000187 0.000001401 0.000000556 5 7 -0.000000155 -0.000001203 0.000003152 6 7 -0.000000034 -0.000000188 -0.000001428 7 7 -0.000000365 0.000000348 0.000003961 8 7 -0.000000270 -0.000001545 0.000005257 9 7 -0.000000619 0.000002708 -0.000001166 10 6 -0.000000086 0.000000072 0.000000418 11 6 0.000000271 -0.000000537 -0.000001482 12 6 0.000000330 -0.000001374 0.000001430 13 6 -0.000000279 0.000000270 0.000000430 14 6 -0.000000098 0.000001037 -0.000002678 15 6 0.000000443 -0.000000946 -0.000001991 16 6 0.000000455 -0.000000791 0.000000212 17 6 -0.000000474 0.000001916 0.000000684 18 6 0.000000522 -0.000001037 -0.000001524 19 6 -0.000000170 -0.000000603 0.000000059 20 6 -0.000000491 0.000002256 0.000000728 21 6 0.000000387 -0.000001870 0.000004017 22 6 0.000000724 -0.000002838 -0.000002058 23 6 -0.000000032 0.000000970 0.000000923 24 6 0.000000141 -0.000000355 -0.000001626 25 6 0.000000024 0.000000154 0.000005275 26 6 0.000000340 -0.000001076 -0.000002131 27 6 -0.000000197 0.000001329 -0.000001154 28 6 0.000000109 -0.000000380 -0.000001980 29 6 -0.000000465 0.000002095 -0.000000940 30 6 -0.000000180 0.000001253 -0.000001351 31 6 -0.000000173 0.000002160 -0.000001440 32 1 0.000000394 -0.000001463 -0.000001845 33 1 0.000000246 -0.000001430 0.000001662 34 1 0.000000446 -0.000002599 0.000001026 35 1 -0.000000280 0.000002002 -0.000002425 36 1 -0.000000158 0.000001474 -0.000002684 37 1 0.000000102 0.000000651 -0.000004047 38 1 -0.000000454 0.000001560 0.000001917 39 1 -0.000000684 0.000002903 0.000000891 40 1 0.000000399 -0.000001597 0.000000207 41 1 -0.000000821 0.000003484 0.000001062 42 1 0.000000377 -0.000003160 0.000003485 43 1 0.000000946 -0.000003772 -0.000002163 44 1 -0.000000674 0.000001047 0.000006267 45 1 0.000000675 -0.000002431 -0.000002461 46 1 -0.000000352 0.000001970 -0.000000807 47 1 0.000000359 -0.000001016 -0.000002252 48 1 -0.000000693 0.000003392 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006267 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000074 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= -3.68D-11 DEPred=-2.10D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.25D-04 DXMaxT set to 8.25D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00128 0.00267 0.00374 0.00455 0.00536 Eigenvalues --- 0.00749 0.00940 0.01254 0.01400 0.01478 Eigenvalues --- 0.01544 0.01802 0.01906 0.02082 0.02092 Eigenvalues --- 0.02098 0.02148 0.02153 0.02179 0.02185 Eigenvalues --- 0.02187 0.02198 0.02206 0.02212 0.02214 Eigenvalues --- 0.02237 0.02260 0.02273 0.02283 0.02300 Eigenvalues --- 0.02459 0.02502 0.02534 0.02802 0.04043 Eigenvalues --- 0.04878 0.05134 0.05253 0.05640 0.05669 Eigenvalues --- 0.05713 0.05810 0.06703 0.07024 0.07117 Eigenvalues --- 0.07736 0.08456 0.08605 0.09250 0.12401 Eigenvalues --- 0.14639 0.15031 0.15891 0.15943 0.15997 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16025 0.16039 0.16152 0.16335 0.17156 Eigenvalues --- 0.17438 0.19355 0.20310 0.21125 0.22029 Eigenvalues --- 0.22513 0.22716 0.23424 0.23967 0.24084 Eigenvalues --- 0.24325 0.24360 0.24901 0.24990 0.25030 Eigenvalues --- 0.25289 0.25371 0.25978 0.26607 0.27639 Eigenvalues --- 0.28314 0.28750 0.29466 0.30772 0.31383 Eigenvalues --- 0.32461 0.33546 0.33888 0.34172 0.34529 Eigenvalues --- 0.34569 0.34577 0.34751 0.34897 0.35137 Eigenvalues --- 0.35473 0.35485 0.35543 0.35602 0.35636 Eigenvalues --- 0.35695 0.35712 0.35920 0.36128 0.36394 Eigenvalues --- 0.37014 0.39842 0.40513 0.41910 0.42692 Eigenvalues --- 0.43087 0.43377 0.44308 0.45738 0.46082 Eigenvalues --- 0.46723 0.47010 0.47280 0.47542 0.47611 Eigenvalues --- 0.48062 0.48980 0.49648 0.50671 0.52533 Eigenvalues --- 0.53109 0.53462 0.54818 0.56807 0.61254 Eigenvalues --- 0.65245 0.67257 1.30527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.06210560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28145888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00001 -0.00001 0.00621 D2 -3.13856 -0.00000 0.00000 -0.00001 -0.00001 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82200 D7 1.29999 0.00000 0.00000 0.00001 0.00001 1.29999 D8 3.02899 -0.00000 0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00001 -0.00001 -1.01976 D11 1.05771 -0.00000 0.00000 -0.00001 -0.00001 1.05770 D12 3.12697 0.00000 0.00000 -0.00001 -0.00001 3.12696 D13 1.96672 -0.00000 0.00000 -0.00002 -0.00002 1.96670 D14 -2.23900 -0.00000 0.00000 -0.00002 -0.00002 -2.23902 D15 -0.16974 -0.00000 0.00000 -0.00002 -0.00002 -0.16976 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00001 0.00001 -3.01910 D19 0.12975 -0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14051 0.00000 0.00000 0.00001 0.00001 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22383 D32 -3.00988 0.00000 0.00000 -0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99580 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84226 D35 1.20722 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16424 0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00000 -0.00000 -2.96541 D38 -0.91593 0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18183 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06342 -0.00000 0.00000 0.00000 0.00000 -1.06342 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12912 -0.00000 0.00000 0.00000 0.00000 -3.12912 D61 1.05287 -0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00001 0.00001 1.86190 D64 -1.28325 0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25644 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88160 -0.00000 0.00000 -0.00000 -0.00000 0.88160 D67 -0.17300 0.00000 0.00000 0.00001 0.00001 -0.17299 D68 2.96505 -0.00000 0.00000 -0.00000 -0.00000 2.96505 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95750 0.00000 0.00000 0.00006 0.00006 -2.95744 D90 0.18415 0.00000 0.00000 0.00005 0.00005 0.18421 D91 0.19218 0.00000 0.00000 0.00006 0.00006 0.19224 D92 -2.94935 0.00000 0.00000 0.00005 0.00005 -2.94929 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00001 0.00001 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.255718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549779 2.613159 2 9 0 -3.555802 -0.925762 1.739891 3 9 0 -6.938358 -0.987073 -1.492538 4 8 0 -0.783354 0.307701 -1.220977 5 7 0 -2.204879 2.004747 0.785042 6 7 0 1.569470 -1.036501 0.238551 7 7 0 -1.995501 2.742855 -0.324623 8 7 0 -3.831052 3.466081 0.764868 9 7 0 8.697600 0.778810 -1.731828 10 6 0 -1.506804 -0.179105 -0.116117 11 6 0 -0.867425 -1.537318 0.291551 12 6 0 -1.388666 0.834274 1.047744 13 6 0 -2.976217 -0.397400 -0.489822 14 6 0 -0.783727 -2.490954 -0.902937 15 6 0 0.499031 -1.348833 0.899832 16 6 0 -3.934695 -0.765122 0.452723 17 6 0 -3.419997 -0.236726 -1.803081 18 6 0 2.669531 -0.932283 1.066363 19 6 0 -5.270005 -0.969412 0.152039 20 6 0 -4.751637 -0.432649 -2.158572 21 6 0 -3.307930 2.438379 1.413179 22 6 0 2.416823 -1.173177 2.389463 23 6 0 -5.651481 -0.795733 -1.169767 24 6 0 3.974361 -0.574136 0.479071 25 6 0 -2.994491 3.608083 -0.292257 26 6 0 5.158476 -0.666153 1.222927 27 6 0 4.034969 -0.132557 -0.849013 28 6 0 6.375836 -0.317036 0.660351 29 6 0 5.247852 0.217571 -1.423020 30 6 0 6.421630 0.126976 -0.666845 31 6 0 7.682347 0.488020 -1.256628 32 1 0 -1.519063 -1.968848 1.058451 33 1 0 -0.344493 1.144792 1.133282 34 1 0 -1.720148 0.407379 1.994157 35 1 0 -0.125936 -2.073318 -1.665871 36 1 0 -1.773976 -2.651240 -1.335289 37 1 0 -0.383428 -3.454995 -0.582185 38 1 0 -1.027226 1.242314 -1.341124 39 1 0 -2.694804 0.040861 -2.558930 40 1 0 -5.980314 -1.250616 0.919235 41 1 0 -5.092964 -0.308939 -3.179124 42 1 0 -3.676122 1.985251 2.323164 43 1 0 3.096204 -1.142922 3.228377 44 1 0 -3.115919 4.364869 -1.053860 45 1 0 5.135639 -1.024136 2.246376 46 1 0 3.118251 -0.065431 -1.422742 47 1 0 7.289913 -0.391454 1.238441 48 1 0 5.291598 0.561462 -2.450308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445788 0.000000 3 F 8.741551 4.679107 0.000000 4 O 4.530793 4.239651 6.295574 0.000000 5 N 4.975759 3.365206 6.045178 2.987442 0.000000 6 N 2.561234 5.341789 8.682295 3.077805 4.877864 7 N 5.885719 4.489488 6.301445 2.864040 1.349073 8 N 7.045484 4.507185 5.880630 4.817407 2.186399 9 N 9.345098 12.849290 15.737178 9.506387 11.256181 10 C 3.802527 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114332 6.351532 2.387238 3.818186 12 C 3.569941 2.876329 6.369412 2.406403 1.450939 13 C 4.990435 2.363621 4.129371 2.416693 2.826756 14 C 3.953118 4.137483 6.363078 2.816668 5.008021 15 C 1.744472 4.162495 7.821065 2.981015 4.309386 16 C 5.225808 1.351358 3.585427 3.726013 3.282510 17 C 6.219884 3.611906 3.610862 2.754474 3.633055 18 C 2.534954 6.261666 9.942962 4.323413 5.697821 19 C 6.537322 2.337022 2.342722 4.862739 4.317559 20 C 7.374198 4.107456 2.352177 4.144209 4.592574 21 C 5.820743 3.389044 5.775545 4.225168 1.341384 22 C 1.715217 6.012937 10.130349 5.046722 5.833824 23 C 7.481091 3.588160 1.340464 4.991878 4.852116 24 C 3.980967 7.643080 11.097081 5.128709 6.702781 25 C 7.009264 5.000044 6.173347 4.079727 2.086802 26 C 4.698244 8.733458 12.402021 6.498185 7.845027 27 C 4.972980 8.059244 11.025344 4.852672 6.795139 28 C 6.073532 10.008666 13.503764 7.428573 8.890158 29 C 6.290368 9.424200 12.245804 6.035262 7.975760 30 C 6.755827 10.317451 13.431759 7.228521 8.947104 31 C 8.189493 11.716394 14.696821 8.467696 10.209119 32 H 2.789254 2.387613 6.069612 3.304502 4.041603 33 H 3.266084 3.868808 7.410724 2.536898 2.078901 34 H 3.218266 2.282880 6.428939 3.350314 2.061191 35 H 4.400725 4.967905 6.900657 2.509856 5.192263 36 H 4.818381 3.950812 5.428169 3.122456 5.134170 37 H 3.891533 4.674721 7.063036 3.837431 5.915723 38 H 5.159544 4.537279 6.319380 0.973350 2.547303 39 H 6.419176 4.489492 4.494617 2.348396 3.908838 40 H 6.954872 2.580168 2.608439 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773606 5.422986 42 H 5.678577 2.971309 5.834078 4.872701 2.128557 43 H 2.451321 6.819966 11.090706 6.078818 6.631682 44 H 7.964991 5.999110 6.591416 4.682884 3.127576 45 H 4.423838 8.706742 12.639709 6.987904 8.074208 46 H 4.905131 7.435416 10.098994 3.924597 6.123370 47 H 6.774303 10.870441 14.500231 8.468483 9.802981 48 H 7.116543 9.901822 12.364752 6.203280 8.291425 6 7 8 9 10 6 N 0.000000 7 N 5.225870 0.000000 8 N 7.050950 2.253729 0.000000 9 N 7.614984 10.962669 13.054579 0.000000 10 C 3.213158 2.969873 4.411988 10.375837 0.000000 11 C 2.488390 4.469016 5.834477 10.047299 1.555552 12 C 3.592376 2.427822 3.601621 10.462402 1.547728 13 C 4.647823 3.293978 4.151081 11.798477 1.531824 14 C 2.992652 5.403295 6.895943 10.063497 2.546875 15 C 1.296412 4.946099 6.476977 8.869557 2.534520 16 C 5.515012 4.082970 4.243967 12.912431 2.561572 17 C 5.450017 3.618415 4.524832 12.160285 2.551367 18 C 1.380676 6.099509 7.854559 6.862603 4.405373 19 C 6.840352 4.972978 4.703163 14.202086 3.854631 20 C 6.787285 4.587317 4.959241 13.510430 3.842506 21 C 6.102751 2.198893 1.322927 12.521101 3.526190 22 C 2.315838 6.493857 7.949715 7.761665 4.760353 23 C 7.360942 5.157718 5.021935 14.446149 4.320736 24 C 2.460718 6.876599 8.793720 5.387719 5.527520 25 C 6.533274 1.321987 1.355548 12.115368 4.072718 26 C 3.739935 8.074381 9.904383 4.831552 6.815879 27 C 2.842287 6.701458 8.799380 4.832192 5.590219 28 C 4.878186 8.967296 10.885930 3.509129 7.921991 29 C 4.226584 7.749174 9.887678 3.508719 6.891352 30 C 5.071181 8.820886 10.877358 2.595980 7.953430 31 C 6.475105 9.980664 12.062904 1.158064 9.283658 32 H 3.328745 4.933562 5.913539 10.941457 2.140781 33 H 3.036748 2.721235 4.204784 9.492220 2.159783 34 H 3.998566 3.302576 3.914425 11.070248 2.200621 35 H 2.752492 5.337578 7.093752 9.273282 2.810085 36 H 4.032740 5.492429 6.787035 11.026168 2.769335 37 H 3.215048 6.409248 7.848691 10.085230 3.494374 38 H 3.798843 2.054861 4.152322 9.743702 1.936768 39 H 5.212547 3.575181 4.906202 11.446202 2.725264 40 H 7.583431 5.777000 5.185594 15.052836 4.715123 41 H 7.523156 5.201528 5.603415 13.908900 4.717988 42 H 6.402564 3.226333 2.155261 13.076982 3.916690 43 H 3.358764 7.324516 8.677481 7.724786 5.770812 44 H 7.266224 2.101917 2.151048 12.364412 4.910836 45 H 4.092562 8.464833 10.136985 5.635981 7.100528 46 H 2.470141 5.936564 8.096297 5.651319 4.807424 47 H 5.842887 9.924010 11.780523 3.489068 8.902930 48 H 4.861860 7.898026 10.099352 3.487736 7.226005 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902338 3.059517 0.000000 15 C 1.507560 2.889850 3.861828 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839910 4.494280 17 C 3.548893 3.660675 1.395495 3.583535 4.888896 18 C 3.671030 4.426063 5.880671 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853324 5.829660 20 C 4.723399 4.816132 2.436818 4.643011 6.145140 21 C 4.797945 2.527898 3.431193 6.002859 5.394390 22 C 3.914093 4.506864 6.162548 4.777023 2.434703 23 C 5.056935 5.074038 2.788912 5.161396 6.512907 24 C 4.940221 5.573964 7.020010 5.312583 3.585403 25 C 5.598249 3.473945 4.010394 6.516031 6.180355 26 C 6.159373 6.719155 8.317390 6.569549 4.720262 27 C 5.225678 5.826514 7.025375 5.365144 4.128032 28 C 7.354586 7.858949 9.422858 7.643895 5.971498 29 C 6.589083 7.108331 8.299661 6.632235 5.513671 30 C 7.537820 8.027504 9.414130 7.669841 6.301561 31 C 8.921740 9.365538 10.722730 8.981859 7.721682 32 H 1.094982 2.806174 2.643842 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190198 2.642763 34 H 2.721737 1.089870 2.897504 4.203614 3.034235 35 H 2.160695 4.172802 3.509401 1.090494 2.738301 36 H 2.170084 4.239825 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722320 38 H 3.227618 2.450270 2.685506 3.766774 3.750386 39 H 3.735666 3.917090 2.133652 3.578354 4.908652 40 H 5.159246 5.044454 3.426079 5.644756 6.480119 41 H 5.604433 5.735430 3.423563 5.339638 6.999262 42 H 4.942137 2.860751 3.752303 6.229774 5.529366 43 H 4.948823 5.364562 7.159268 5.825702 3.494256 44 H 6.457683 4.457045 4.797589 7.243218 7.037839 45 H 6.334151 6.888901 8.583809 6.863572 4.839084 46 H 4.581580 5.217765 6.174390 4.623721 3.728510 47 H 8.291669 8.766785 10.410589 8.612611 6.866390 48 H 7.060894 7.545642 8.551005 6.972888 6.151533 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634780 6.767559 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402606 4.184862 6.871076 4.129559 4.804632 22 C 6.652763 7.247264 1.368387 8.008428 8.521727 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911406 7.745876 1.475047 9.258591 9.117030 25 C 4.534744 4.152854 7.385250 5.131162 4.785207 26 C 9.126268 9.106664 2.508024 10.487707 10.473748 27 C 8.100013 7.516489 2.484481 9.396009 8.888726 28 C 10.322352 10.101153 3.778898 11.675170 11.479562 29 C 9.423549 8.688063 3.763899 10.701171 10.047567 30 C 10.454795 9.913674 4.266648 11.771447 11.286289 31 C 11.808806 11.139385 5.704548 13.109991 12.500603 32 H 2.766070 3.847358 4.314957 3.986230 4.812347 33 H 4.123164 4.470966 3.661019 5.449162 5.722546 34 H 2.941938 4.209914 4.682390 4.229709 5.209677 35 H 4.550436 3.773954 4.072063 5.566404 4.932713 36 H 3.379813 2.959407 5.335494 4.154866 3.803473 37 H 4.573614 4.590053 4.289796 5.531351 5.540832 38 H 3.962456 2.850669 4.918423 5.012229 4.164727 39 H 3.355144 1.083636 6.547202 3.873198 2.148269 40 H 2.153577 3.872235 8.656952 1.082684 3.413446 41 H 3.839270 2.167378 8.869557 3.400619 1.083205 42 H 3.336159 4.693472 7.096398 3.998035 5.204702 43 H 7.568391 8.282369 2.213758 8.915572 9.545277 44 H 5.408974 4.672095 8.125675 5.877826 5.187691 45 H 9.249607 9.498263 2.735426 10.614456 10.840279 46 H 7.331507 6.551541 2.673654 8.582539 7.912739 47 H 11.258278 11.134495 4.655109 12.620058 12.511608 48 H 9.762781 8.771994 4.633949 10.984682 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838806 0.000000 23 C 4.756398 8.826558 0.000000 24 C 7.935967 2.536606 9.768553 0.000000 25 C 2.091641 7.702882 5.217587 8.163995 0.000000 26 C 9.019664 3.022340 11.072351 1.401398 9.329295 27 C 8.102184 3.766830 9.714422 1.400883 7.982210 28 C 10.096256 4.404155 12.175173 2.421992 10.203777 29 C 9.283179 4.948124 10.949264 2.422092 8.983898 30 C 10.214373 5.202874 12.118760 2.791739 10.045982 31 C 11.476844 6.616592 13.395765 4.229655 11.165110 32 H 4.769646 4.230353 4.839219 5.697246 5.924818 33 H 3.245561 3.817832 6.101950 4.694168 3.888760 34 H 2.642640 4.446229 5.187800 5.973801 4.134748 35 H 6.321474 4.870483 5.692978 4.864233 6.511047 36 H 5.984255 5.798383 4.301785 6.375707 6.461942 37 H 6.875030 4.677477 5.930372 5.330661 7.535833 38 H 3.770724 5.622575 5.056355 5.623921 3.250710 39 H 4.679920 7.217285 3.372181 7.354280 4.237061 40 H 4.581954 8.525227 2.163095 9.987339 5.830078 41 H 5.641218 9.388981 2.141594 9.781058 5.299118 42 H 1.081186 6.863238 4.882262 8.275327 3.152559 43 H 7.558677 1.079931 9.797255 2.941659 8.489022 44 H 3.136003 8.552056 5.751028 8.775860 1.080514 45 H 9.163900 2.726654 11.317427 2.162043 9.695417 46 H 7.457031 4.031378 8.803723 2.146765 7.220687 47 H 10.970540 5.067835 13.169761 3.406303 11.140391 48 H 9.612555 5.890388 11.101024 3.406751 9.088363 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805409 6.152857 8.075667 7.531883 8.391885 33 H 5.793982 4.974012 6.893724 6.218420 7.075085 34 H 7.004480 6.441779 8.237037 7.763128 8.570187 35 H 6.184681 4.663361 7.125228 5.846772 6.979252 36 H 7.651400 6.350124 8.709220 7.585766 8.679473 37 H 6.461329 5.534621 7.555021 6.775402 7.690677 38 H 6.962724 5.268611 7.825779 6.358727 7.562016 39 H 8.745074 6.945771 9.631634 8.025416 9.311110 40 H 11.158247 10.231454 12.394073 11.563453 12.578618 41 H 11.162333 9.422297 12.094420 10.502075 11.793533 42 H 9.289272 8.602833 10.445445 9.838490 10.693827 43 H 2.915836 4.304326 4.246508 5.302455 5.276728 44 H 9.947892 8.450089 10.721575 9.342859 10.443867 45 H 1.084491 3.404088 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148323 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400784 3.328658 0.000000 34 H 9.948920 2.561726 1.782501 0.000000 35 H 8.227831 3.061641 4.270743 4.700125 0.000000 36 H 9.964094 2.502126 4.748381 4.521422 1.777446 37 H 9.003276 2.487968 4.909418 4.831386 1.774742 38 H 8.742583 4.038741 2.568719 3.507329 3.451260 39 H 10.468104 4.301947 4.513873 4.670641 3.444763 40 H 13.943656 4.520841 6.127502 4.696107 6.452392 41 H 12.943712 5.786632 6.577092 6.217060 5.484007 42 H 12.002975 4.678386 3.636199 2.534513 6.707324 43 H 6.618757 5.166374 4.632651 5.208069 5.933084 44 H 11.474912 6.864968 4.778419 5.186551 7.124943 45 H 4.587305 6.825591 5.997922 7.008185 6.640077 46 H 4.600529 5.593210 4.470849 5.942125 3.823019 47 H 2.674481 8.950901 7.788149 9.076918 8.139933 48 H 2.673190 8.068392 6.704320 8.303107 6.075119 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964522 4.801581 0.000000 39 H 3.097197 4.633680 2.389007 0.000000 40 H 4.973722 6.199893 5.988072 4.955817 0.000000 41 H 4.461141 6.230689 4.723859 2.501634 4.297754 42 H 6.204795 6.991363 4.582097 5.345883 4.213212 43 H 6.842567 5.654547 6.600937 8.272245 9.366265 44 H 7.148833 8.296943 3.767693 4.597784 6.605418 45 H 7.951010 6.661076 7.482503 9.248838 11.197188 46 H 5.534252 4.945447 4.347625 5.924005 9.469605 47 H 9.689417 8.460505 8.859919 10.691188 13.301842 48 H 7.841368 7.199148 6.451464 8.004089 11.903506 41 42 43 44 45 41 H 0.000000 42 H 6.127472 0.000000 43 H 10.431398 7.514604 0.000000 44 H 5.501812 4.169017 9.341509 0.000000 45 H 11.600511 9.311790 2.266656 10.393322 0.000000 46 H 8.400490 8.024999 4.774346 7.656925 4.295508 47 H 13.147522 11.272944 4.702312 11.668702 2.461121 48 H 10.446429 10.258323 6.322352 9.332861 4.959564 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5912238770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1675 826. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000779 -0.000003439 -0.000001948 2 9 0.000000514 -0.000002400 0.000000017 3 9 -0.000000384 0.000001283 0.000000663 4 8 -0.000000345 0.000001455 0.000000629 5 7 -0.000000097 -0.000000921 0.000003146 6 7 -0.000000228 -0.000000502 -0.000001343 7 7 -0.000000142 0.000000247 0.000003897 8 7 0.000000013 -0.000001215 0.000005667 9 7 -0.000000680 0.000002694 -0.000001149 10 6 -0.000000017 -0.000000063 0.000000324 11 6 0.000000144 -0.000000213 -0.000001517 12 6 0.000000340 -0.000001407 0.000001441 13 6 -0.000000235 0.000000315 0.000000425 14 6 -0.000000049 0.000000949 -0.000002748 15 6 0.000000632 -0.000000842 -0.000002040 16 6 0.000000417 -0.000000894 0.000000114 17 6 -0.000000538 0.000001935 0.000000650 18 6 0.000000460 -0.000001131 -0.000001617 19 6 -0.000000153 -0.000000594 0.000000071 20 6 -0.000000452 0.000002256 0.000000750 21 6 0.000000136 -0.000001957 0.000003780 22 6 0.000000707 -0.000002607 -0.000001918 23 6 -0.000000146 0.000000975 0.000000830 24 6 0.000000244 -0.000000390 -0.000001565 25 6 -0.000000308 -0.000000204 0.000005249 26 6 0.000000413 -0.000001096 -0.000002115 27 6 -0.000000197 0.000001422 -0.000001320 28 6 0.000000025 -0.000000380 -0.000001919 29 6 -0.000000402 0.000002043 -0.000000923 30 6 -0.000000163 0.000001290 -0.000001469 31 6 -0.000000175 0.000002169 -0.000001406 32 1 0.000000406 -0.000001468 -0.000001858 33 1 0.000000151 -0.000001408 0.000001619 34 1 0.000000446 -0.000002594 0.000001047 35 1 -0.000000295 0.000001999 -0.000002367 36 1 -0.000000157 0.000001455 -0.000002660 37 1 0.000000119 0.000000657 -0.000004058 38 1 -0.000000462 0.000001551 0.000001872 39 1 -0.000000638 0.000002925 0.000000887 40 1 0.000000396 -0.000001599 0.000000208 41 1 -0.000000821 0.000003483 0.000001065 42 1 0.000000399 -0.000003120 0.000003467 43 1 0.000000981 -0.000003673 -0.000002090 44 1 -0.000000638 0.000001052 0.000006290 45 1 0.000000663 -0.000002361 -0.000002420 46 1 -0.000000341 0.000001929 -0.000000803 47 1 0.000000375 -0.000000978 -0.000002221 48 1 -0.000000699 0.000003370 -0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006290 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000067 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= -5.91D-12 DEPred=-2.26D-11 R= 2.62D-01 Trust test= 2.62D-01 RLast= 1.24D-04 DXMaxT set to 8.25D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00119 0.00276 0.00365 0.00451 0.00541 Eigenvalues --- 0.00749 0.00940 0.01265 0.01407 0.01477 Eigenvalues --- 0.01544 0.01801 0.01906 0.02087 0.02098 Eigenvalues --- 0.02125 0.02148 0.02154 0.02180 0.02186 Eigenvalues --- 0.02190 0.02198 0.02208 0.02214 0.02224 Eigenvalues --- 0.02237 0.02260 0.02273 0.02282 0.02300 Eigenvalues --- 0.02485 0.02501 0.02522 0.02801 0.04044 Eigenvalues --- 0.04868 0.05134 0.05248 0.05642 0.05668 Eigenvalues --- 0.05714 0.05810 0.06712 0.07056 0.07091 Eigenvalues --- 0.07722 0.08480 0.08615 0.09240 0.12410 Eigenvalues --- 0.14584 0.14979 0.15908 0.15946 0.15997 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16013 Eigenvalues --- 0.16026 0.16038 0.16150 0.16341 0.17166 Eigenvalues --- 0.17408 0.19320 0.20311 0.20911 0.22041 Eigenvalues --- 0.22503 0.22725 0.23407 0.23940 0.24085 Eigenvalues --- 0.24311 0.24377 0.24899 0.24982 0.25019 Eigenvalues --- 0.25304 0.25429 0.25980 0.26618 0.27698 Eigenvalues --- 0.28269 0.28640 0.29463 0.30731 0.31387 Eigenvalues --- 0.32524 0.33606 0.33897 0.34251 0.34531 Eigenvalues --- 0.34574 0.34582 0.34714 0.34902 0.35122 Eigenvalues --- 0.35474 0.35486 0.35546 0.35601 0.35641 Eigenvalues --- 0.35687 0.35717 0.35905 0.36126 0.36402 Eigenvalues --- 0.37093 0.39787 0.40629 0.41915 0.42684 Eigenvalues --- 0.43009 0.43368 0.44283 0.45765 0.46056 Eigenvalues --- 0.46735 0.47011 0.47278 0.47526 0.47620 Eigenvalues --- 0.48037 0.49067 0.49746 0.50573 0.52510 Eigenvalues --- 0.53078 0.53497 0.54826 0.56755 0.61034 Eigenvalues --- 0.65248 0.67484 1.30415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.62498803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18832279D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29657 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61520 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00001 0.00001 0.00622 D2 -3.13857 0.00000 0.00000 0.00001 0.00001 -3.13856 D3 -0.00610 -0.00000 0.00000 -0.00001 -0.00001 -0.00611 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 -0.00001 -0.00001 3.02897 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 0.00000 0.00000 -0.00001 -0.00001 1.96669 D14 -2.23902 0.00000 0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16976 0.00000 0.00000 -0.00001 -0.00001 -0.16977 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12976 -0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00440 -0.00000 0.00000 -0.00001 -0.00001 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00001 -0.00001 -0.00732 D29 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 0.00000 -0.00001 -0.00001 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00001 -0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06342 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12912 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86190 -0.00000 0.00000 -0.00001 -0.00001 1.86189 D64 -1.28325 -0.00000 0.00000 -0.00001 -0.00001 -1.28326 D65 -2.25644 -0.00000 0.00000 -0.00001 -0.00001 -2.25645 D66 0.88160 -0.00000 0.00000 -0.00001 -0.00001 0.88159 D67 -0.17299 -0.00000 0.00000 -0.00001 -0.00001 -0.17300 D68 2.96505 -0.00000 0.00000 -0.00001 -0.00001 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00001 0.00001 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12671 D87 3.13892 0.00000 0.00000 0.00001 0.00001 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95744 -0.00000 0.00000 -0.00008 -0.00008 -2.95752 D90 0.18421 -0.00000 0.00000 -0.00008 -0.00008 0.18413 D91 0.19224 -0.00000 0.00000 -0.00008 -0.00008 0.19216 D92 -2.94929 -0.00000 0.00000 -0.00008 -0.00008 -2.94937 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00001 -0.00001 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00001 -0.00001 -3.12070 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00001 0.00001 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.420243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549787 2.613153 2 9 0 -3.555809 -0.925778 1.739881 3 9 0 -6.938350 -0.987056 -1.492564 4 8 0 -0.783350 0.307718 -1.220963 5 7 0 -2.204884 2.004741 0.785071 6 7 0 1.569473 -1.036510 0.238546 7 7 0 -1.995502 2.742862 -0.324584 8 7 0 -3.831064 3.466067 0.764904 9 7 0 8.697601 0.778791 -1.731843 10 6 0 -1.506804 -0.179100 -0.116111 11 6 0 -0.867425 -1.537318 0.291544 12 6 0 -1.388670 0.834265 1.047761 13 6 0 -2.976215 -0.397392 -0.489824 14 6 0 -0.783727 -2.490944 -0.902951 15 6 0 0.499032 -1.348839 0.899826 16 6 0 -3.934697 -0.765126 0.452712 17 6 0 -3.419989 -0.236704 -1.803083 18 6 0 2.669532 -0.932285 1.066359 19 6 0 -5.270005 -0.969413 0.152020 20 6 0 -4.751627 -0.432623 -2.158582 21 6 0 -3.307941 2.438359 1.413205 22 6 0 2.416822 -1.173174 2.389459 23 6 0 -5.651476 -0.795719 -1.169785 24 6 0 3.974363 -0.574140 0.479066 25 6 0 -2.994498 3.608084 -0.292215 26 6 0 5.158466 -0.666062 1.222951 27 6 0 4.034982 -0.132657 -0.849050 28 6 0 6.375826 -0.316950 0.660373 29 6 0 5.247865 0.217466 -1.423060 30 6 0 6.421632 0.126964 -0.666857 31 6 0 7.682348 0.488004 -1.256641 32 1 0 -1.519062 -1.968854 1.058441 33 1 0 -0.344498 1.144784 1.133304 34 1 0 -1.720152 0.407360 1.994170 35 1 0 -0.125938 -2.073300 -1.665883 36 1 0 -1.773977 -2.651228 -1.335303 37 1 0 -0.383427 -3.454987 -0.582208 38 1 0 -1.027225 1.242332 -1.341102 39 1 0 -2.694793 0.040893 -2.558926 40 1 0 -5.980318 -1.250626 0.919210 41 1 0 -5.092950 -0.308902 -3.179134 42 1 0 -3.676136 1.985219 2.323183 43 1 0 3.096200 -1.142919 3.228375 44 1 0 -3.115924 4.364879 -1.053810 45 1 0 5.135621 -1.023962 2.246429 46 1 0 3.118274 -0.065602 -1.422801 47 1 0 7.289894 -0.391293 1.238487 48 1 0 5.291620 0.561280 -2.450373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530785 4.239650 6.295573 0.000000 5 N 4.975750 3.365205 6.045178 2.987443 0.000000 6 N 2.561234 5.341795 8.682295 3.077806 4.877875 7 N 5.885709 4.489487 6.301446 2.864042 1.349073 8 N 7.045477 4.507178 5.880621 4.817405 2.186399 9 N 9.345100 12.849299 15.737168 9.506385 11.256198 10 C 3.802523 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114333 6.351533 2.387238 3.818187 12 C 3.569933 2.876330 6.369413 2.406403 1.450939 13 C 4.990435 2.363621 4.129371 2.416692 2.826757 14 C 3.953122 4.137480 6.363074 2.816672 5.008022 15 C 1.744472 4.162500 7.821066 2.981012 4.309389 16 C 5.225813 1.351358 3.585427 3.726012 3.282511 17 C 6.219883 3.611906 3.610861 2.754473 3.633056 18 C 2.534955 6.261673 9.942962 4.323407 5.697822 19 C 6.537328 2.337022 2.342722 4.862738 4.317559 20 C 7.374199 4.107456 2.352176 4.144208 4.592574 21 C 5.820737 3.389037 5.775537 4.225166 1.341385 22 C 1.715217 6.012942 10.130350 5.046711 5.833812 23 C 7.481096 3.588160 1.340464 4.991877 4.852116 24 C 3.980968 7.643088 11.097078 5.128704 6.702787 25 C 7.009255 5.000039 6.173339 4.079726 2.086802 26 C 4.698244 8.733456 12.402017 6.498165 7.844989 27 C 4.972983 8.059263 11.025341 4.852688 6.795200 28 C 6.073532 10.008665 13.503758 7.428555 8.890128 29 C 6.290371 9.424218 12.245798 6.035276 7.975818 30 C 6.755829 10.317460 13.431752 7.228518 8.947117 31 C 8.189495 11.716403 14.696812 8.467693 10.209135 32 H 2.789256 2.387615 6.069616 3.304502 4.041602 33 H 3.266073 3.868809 7.410723 2.536896 2.078901 34 H 3.218259 2.282884 6.428943 3.350314 2.061191 35 H 4.400729 4.967902 6.900647 2.509859 5.192265 36 H 4.818384 3.950805 5.428163 3.122463 5.134171 37 H 3.891539 4.674720 7.063034 3.837434 5.915724 38 H 5.159536 4.537278 6.319376 0.973350 2.547304 39 H 6.419172 4.489492 4.494617 2.348394 3.908839 40 H 6.954880 2.580168 2.608438 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773605 5.422987 42 H 5.678573 2.971300 5.834071 4.872698 2.128557 43 H 2.451320 6.819970 11.090706 6.078805 6.631666 44 H 7.964981 5.999105 6.591408 4.682883 3.127576 45 H 4.423836 8.706732 12.639708 6.987875 8.074133 46 H 4.905135 7.435445 10.098992 3.924637 6.123481 47 H 6.774302 10.870434 14.500225 8.468458 9.802927 48 H 7.116547 9.901847 12.364745 6.203306 8.291516 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050961 2.253730 0.000000 9 N 7.614983 10.962683 13.054603 0.000000 10 C 3.213161 2.969874 4.411986 10.375839 0.000000 11 C 2.488390 4.469018 5.834475 10.047297 1.555552 12 C 3.592386 2.427822 3.601621 10.462416 1.547729 13 C 4.647824 3.293980 4.151076 11.798475 1.531823 14 C 2.992649 5.403298 6.895940 10.063490 2.546876 15 C 1.296412 4.946100 6.476979 8.869556 2.534520 16 C 5.515015 4.082970 4.243960 12.912433 2.561572 17 C 5.450015 3.618416 4.524827 12.160275 2.551367 18 C 1.380676 6.099506 7.854561 6.862604 4.405372 19 C 6.840354 4.972978 4.703155 14.202084 3.854630 20 C 6.787283 4.587318 4.959234 13.510418 3.842505 21 C 6.102762 2.198893 1.322927 12.521124 3.526187 22 C 2.315838 6.493841 7.949705 7.761668 4.760346 23 C 7.360942 5.157719 5.021927 14.446142 4.320736 24 C 2.460718 6.876601 8.793728 5.387720 5.527520 25 C 6.533283 1.321987 1.355548 12.115388 4.072716 26 C 3.739941 8.074335 9.904340 4.831551 6.815867 27 C 2.842279 6.701523 8.799451 4.832192 5.590237 28 C 4.878190 8.967258 10.885896 3.509129 7.921981 29 C 4.226578 7.749235 9.887748 3.508719 6.891367 30 C 5.071181 8.820896 10.877376 2.595980 7.953432 31 C 6.475104 9.980676 12.062925 1.158064 9.283660 32 H 3.328745 4.933561 5.913535 10.941456 2.140781 33 H 3.036760 2.721233 4.204785 9.492237 2.159783 34 H 3.998575 3.302576 3.914426 11.070263 2.200622 35 H 2.752491 5.337581 7.093749 9.273275 2.810085 36 H 4.032737 5.492435 6.787030 11.026161 2.769337 37 H 3.215041 6.409251 7.848688 10.085217 3.494375 38 H 3.798848 2.054863 4.152322 9.743706 1.936768 39 H 5.212543 3.575182 4.906198 11.446188 2.725264 40 H 7.583435 5.777000 5.185586 15.052838 4.715123 41 H 7.523153 5.201529 5.603409 13.908883 4.717988 42 H 6.402575 3.226333 2.155261 13.077006 3.916687 43 H 3.358764 7.324497 8.677467 7.724793 5.770804 44 H 7.266232 2.101917 2.151048 12.364430 4.910835 45 H 4.092574 8.464750 10.136899 5.635980 7.100506 46 H 2.470126 5.936687 8.096421 5.651319 4.807459 47 H 5.842894 9.923946 11.780459 3.489069 8.902912 48 H 4.861851 7.898128 10.099463 3.487737 7.226030 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489956 0.000000 16 C 3.167083 3.065026 1.393661 3.839906 4.494284 17 C 3.548894 3.660676 1.395495 3.583533 4.888895 18 C 3.671031 4.426065 5.880670 4.269965 2.216375 19 C 4.441250 4.372685 2.449622 4.853320 5.829663 20 C 4.723399 4.816132 2.436818 4.643008 6.145140 21 C 4.797943 2.527898 3.431188 6.002855 5.394393 22 C 3.914093 4.506854 6.162545 4.777028 2.434703 23 C 5.056936 5.074039 2.788912 5.161392 6.512909 24 C 4.940221 5.573970 7.020008 5.312582 3.585404 25 C 5.598248 3.473944 4.010389 6.516030 6.180356 26 C 6.159380 6.719127 8.317381 6.569575 4.720267 27 C 5.225669 5.826563 7.025383 5.365108 4.128027 28 C 7.354591 7.858929 9.422849 7.643915 5.971502 29 C 6.589075 7.108376 8.299667 6.632202 5.513668 30 C 7.537819 8.027515 9.414128 7.669836 6.301561 31 C 8.921739 9.365551 10.722728 8.981852 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455255 4.190200 2.642766 34 H 2.721737 1.089870 2.897507 4.203614 3.034239 35 H 2.160695 4.172805 3.509396 1.090494 2.738302 36 H 2.170084 4.239826 2.690722 1.092343 3.443630 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227619 2.450271 2.685504 3.766777 3.750385 39 H 3.735667 3.917090 2.133652 3.578355 4.908650 40 H 5.159247 5.044455 3.426079 5.644751 6.480123 41 H 5.604434 5.735431 3.423563 5.339636 6.999261 42 H 4.942134 2.860751 3.752298 6.229768 5.529369 43 H 4.948823 5.364550 7.159263 5.825708 3.494256 44 H 6.457682 4.457044 4.797586 7.243218 7.037839 45 H 6.334167 6.888845 8.583796 6.863623 4.839095 46 H 4.581563 5.217852 6.174409 4.623650 3.728501 47 H 8.291678 8.766746 10.410576 8.612645 6.866396 48 H 7.060882 7.545710 8.551017 6.972835 6.151527 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767555 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402600 4.184857 6.871080 4.129551 4.804626 22 C 6.652765 7.247258 1.368387 8.008431 8.521723 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911409 7.745870 1.475047 9.258593 9.117024 25 C 4.534738 4.152849 7.385250 5.131156 4.785200 26 C 9.126264 9.106653 2.508025 10.487704 10.473740 27 C 8.100024 7.516488 2.484482 9.396015 8.888721 28 C 10.322348 10.101140 3.778899 11.675167 11.479552 29 C 9.423559 8.688060 3.763899 10.701176 10.047560 30 C 10.454798 9.913665 4.266649 11.771448 11.286279 31 C 11.808808 11.139375 5.704549 13.109991 12.500592 32 H 2.766073 3.847362 4.314958 3.986233 4.812352 33 H 4.123165 4.470964 3.661021 5.449163 5.722545 34 H 2.941942 4.209916 4.682394 4.229714 5.209680 35 H 4.550429 3.773947 4.072065 5.566396 4.932705 36 H 3.379806 2.959409 5.335496 4.154858 3.803472 37 H 4.573613 4.590054 4.289797 5.531349 5.540832 38 H 3.962455 2.850665 4.918419 5.012227 4.164723 39 H 3.355144 1.083636 6.547194 3.873198 2.148269 40 H 2.153578 3.872235 8.656957 1.082684 3.413446 41 H 3.839270 2.167378 8.869552 3.400620 1.083205 42 H 3.336152 4.693466 7.096404 3.998027 5.204696 43 H 7.568391 8.282362 2.213759 8.915574 9.545273 44 H 5.408969 4.672091 8.125674 5.877820 5.187685 45 H 9.249599 9.498252 2.735428 10.614452 10.840272 46 H 7.331526 6.551547 2.673654 8.582550 7.912738 47 H 11.258269 11.134479 4.655109 12.620052 12.511596 48 H 9.762795 8.771994 4.633949 10.984689 10.096524 21 22 23 24 25 21 C 0.000000 22 C 6.838798 0.000000 23 C 4.756391 8.826557 0.000000 24 C 7.935976 2.536608 9.768550 0.000000 25 C 2.091640 7.702869 5.217580 8.163999 0.000000 26 C 9.019628 3.022336 11.072346 1.401398 9.329249 27 C 8.102249 3.766837 9.714422 1.400883 7.982280 28 C 10.096228 4.404154 12.175167 2.421992 10.203739 29 C 9.283243 4.948130 10.949262 2.422093 8.983967 30 C 10.214391 5.202877 12.118754 2.791740 10.045997 31 C 11.476865 6.616595 13.395759 4.229655 11.165127 32 H 4.769641 4.230354 4.839223 5.697247 5.924814 33 H 3.245563 3.817819 6.101949 4.694175 3.888760 34 H 2.642641 4.446223 5.187805 5.973808 4.134748 35 H 6.321471 4.870488 5.692969 4.864232 6.511046 36 H 5.984249 5.798387 4.301780 6.375707 6.461942 37 H 6.875026 4.677485 5.930370 5.330658 7.535832 38 H 3.770724 5.622563 5.056352 5.623918 3.250709 39 H 4.679916 7.217277 3.372181 7.354271 4.237057 40 H 4.581947 8.525232 2.163095 9.987343 5.830071 41 H 5.641212 9.388976 2.141594 9.781050 5.299111 42 H 1.081186 6.863234 4.882254 8.275338 3.152559 43 H 7.558666 1.079931 9.797255 2.941663 8.489004 44 H 3.136003 8.552041 5.751022 8.775863 1.080514 45 H 9.163824 2.726645 11.317423 2.162044 9.695329 46 H 7.457144 4.031387 8.803726 2.146764 7.220815 47 H 10.970486 5.067830 13.169753 3.406303 11.140322 48 H 9.612654 5.890396 11.101022 3.406752 9.088477 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722181 2.455584 2.455116 1.437916 32 H 6.805418 6.152849 8.075673 7.531876 8.391884 33 H 5.793946 4.974075 6.893698 6.218476 7.075100 34 H 7.004456 6.441823 8.237020 7.763169 8.570200 35 H 6.184708 4.663322 7.125249 5.846737 6.979247 36 H 7.651426 6.350090 8.709240 7.585735 8.679468 37 H 6.461368 5.534566 7.555050 6.775352 7.690667 38 H 6.962694 5.268648 7.825754 6.358760 7.562018 39 H 8.745059 6.945767 9.631618 8.025409 9.311098 40 H 11.158247 10.231463 12.394072 11.563461 12.578621 41 H 11.162323 9.422287 12.094408 10.502063 11.793520 42 H 9.289241 8.602895 10.445423 9.838552 10.693847 43 H 2.915829 4.304339 4.246505 5.302467 5.276734 44 H 9.947841 8.450161 10.721532 9.342931 10.443880 45 H 1.084491 3.404088 2.133904 3.875422 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400800 3.328656 0.000000 34 H 9.948934 2.561722 1.782501 0.000000 35 H 8.227825 3.061641 4.270747 4.700126 0.000000 36 H 9.964088 2.502125 4.748382 4.521421 1.777446 37 H 9.003264 2.487969 4.909419 4.831386 1.774742 38 H 8.742586 4.038741 2.568719 3.507330 3.451263 39 H 10.468091 4.301950 4.513870 4.670643 3.444757 40 H 13.943658 4.520845 6.127503 4.696112 6.452384 41 H 12.943697 5.786636 6.577091 6.217063 5.483998 42 H 12.002998 4.678380 3.636201 2.534514 6.707320 43 H 6.618764 5.166375 4.632635 5.208059 5.933090 44 H 11.474928 6.864966 4.778418 5.186551 7.124942 45 H 4.587304 6.825609 5.997850 7.008134 6.640128 46 H 4.600529 5.593194 4.470961 5.942201 3.822937 47 H 2.674481 8.950912 7.788102 9.076884 8.139968 48 H 2.673190 8.068379 6.704404 8.303168 6.075062 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964527 4.801583 0.000000 39 H 3.097204 4.633682 2.389003 0.000000 40 H 4.973713 6.199891 5.988070 4.955817 0.000000 41 H 4.461142 6.230689 4.723855 2.501633 4.297754 42 H 6.204786 6.991357 4.582096 5.345879 4.213204 43 H 6.842571 5.654557 6.600923 8.272235 9.366271 44 H 7.148833 8.296943 3.767692 4.597780 6.605412 45 H 7.951059 6.661153 7.482455 9.248824 11.197186 46 H 5.534187 4.945344 4.347703 5.924008 9.469618 47 H 9.689451 8.460556 8.859880 10.691170 13.301838 48 H 7.841317 7.199069 6.451520 8.004085 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127466 0.000000 43 H 10.431392 7.514597 0.000000 44 H 5.501806 4.169017 9.341490 0.000000 45 H 11.600505 9.311720 2.266629 10.393228 0.000000 46 H 8.400482 8.025103 4.774363 7.657058 4.295509 47 H 13.147509 11.272896 4.702304 11.668626 2.461119 48 H 10.446416 10.258415 6.322368 9.332981 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5912137208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 494 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1451 406. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000518 -0.000002715 -0.000001868 2 9 0.000000491 -0.000002427 -0.000000127 3 9 -0.000000478 0.000001263 0.000000643 4 8 -0.000000205 0.000001352 0.000000569 5 7 -0.000000264 -0.000001204 0.000003068 6 7 -0.000000152 -0.000000153 -0.000001260 7 7 -0.000000429 0.000000040 0.000003668 8 7 -0.000000284 -0.000001620 0.000005073 9 7 -0.000000640 0.000002709 -0.000001159 10 6 0.000000124 -0.000000008 0.000000451 11 6 0.000000259 -0.000000453 -0.000001464 12 6 0.000000406 -0.000001382 0.000001419 13 6 -0.000000376 0.000000274 0.000000475 14 6 -0.000000128 0.000000994 -0.000002751 15 6 0.000000581 -0.000001170 -0.000002077 16 6 0.000000496 -0.000000822 0.000000313 17 6 -0.000000549 0.000001940 0.000000588 18 6 0.000000386 -0.000000827 -0.000001599 19 6 -0.000000225 -0.000000590 -0.000000033 20 6 -0.000000487 0.000002253 0.000000736 21 6 0.000000559 -0.000001736 0.000004145 22 6 0.000000861 -0.000003142 -0.000002054 23 6 -0.000000004 0.000000976 0.000000926 24 6 0.000000183 -0.000000374 -0.000001615 25 6 0.000000033 0.000000418 0.000005683 26 6 0.000000415 -0.000001057 -0.000002151 27 6 -0.000000183 0.000001372 -0.000001258 28 6 0.000000059 -0.000000381 -0.000001996 29 6 -0.000000423 0.000002065 -0.000000870 30 6 -0.000000166 0.000001272 -0.000001379 31 6 -0.000000220 0.000002150 -0.000001420 32 1 0.000000370 -0.000001490 -0.000001856 33 1 0.000000212 -0.000001383 0.000001687 34 1 0.000000412 -0.000002629 0.000001013 35 1 -0.000000277 0.000002008 -0.000002417 36 1 -0.000000159 0.000001449 -0.000002691 37 1 0.000000114 0.000000678 -0.000004061 38 1 -0.000000431 0.000001589 0.000001927 39 1 -0.000000666 0.000002894 0.000000902 40 1 0.000000418 -0.000001600 0.000000228 41 1 -0.000000818 0.000003482 0.000001072 42 1 0.000000344 -0.000003159 0.000003486 43 1 0.000001011 -0.000003779 -0.000002140 44 1 -0.000000666 0.000001006 0.000006264 45 1 0.000000659 -0.000002449 -0.000002429 46 1 -0.000000334 0.000001984 -0.000000786 47 1 0.000000356 -0.000001022 -0.000002251 48 1 -0.000000703 0.000003408 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 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 0.000000313 RMS 0.000000079 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= -2.82D-11 DEPred=-2.42D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.63D-04 DXMaxT set to 8.25D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00117 0.00267 0.00355 0.00458 0.00531 Eigenvalues --- 0.00748 0.00937 0.01267 0.01410 0.01472 Eigenvalues --- 0.01542 0.01801 0.01935 0.02087 0.02098 Eigenvalues --- 0.02148 0.02150 0.02179 0.02182 0.02188 Eigenvalues --- 0.02196 0.02200 0.02209 0.02214 0.02237 Eigenvalues --- 0.02260 0.02272 0.02282 0.02298 0.02309 Eigenvalues --- 0.02476 0.02505 0.02551 0.02810 0.04044 Eigenvalues --- 0.04874 0.05137 0.05243 0.05642 0.05667 Eigenvalues --- 0.05714 0.05812 0.06704 0.07022 0.07119 Eigenvalues --- 0.07727 0.08464 0.08636 0.09235 0.12433 Eigenvalues --- 0.14524 0.14987 0.15929 0.15946 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16028 0.16036 0.16161 0.16367 0.17168 Eigenvalues --- 0.17378 0.19326 0.20318 0.20927 0.22045 Eigenvalues --- 0.22500 0.22729 0.23398 0.23947 0.24057 Eigenvalues --- 0.24317 0.24358 0.24894 0.24984 0.25011 Eigenvalues --- 0.25305 0.25459 0.25978 0.26593 0.27664 Eigenvalues --- 0.28298 0.28645 0.29475 0.30709 0.31396 Eigenvalues --- 0.32549 0.33636 0.33909 0.34279 0.34533 Eigenvalues --- 0.34574 0.34583 0.34696 0.34906 0.35103 Eigenvalues --- 0.35474 0.35487 0.35539 0.35602 0.35643 Eigenvalues --- 0.35682 0.35715 0.35902 0.36129 0.36409 Eigenvalues --- 0.37056 0.39697 0.40611 0.41916 0.42675 Eigenvalues --- 0.42974 0.43359 0.44253 0.45754 0.46010 Eigenvalues --- 0.46729 0.46977 0.47264 0.47530 0.47622 Eigenvalues --- 0.48031 0.49082 0.49718 0.50517 0.52543 Eigenvalues --- 0.53091 0.53436 0.54803 0.56743 0.60880 Eigenvalues --- 0.65258 0.67121 1.30314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.32121366D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47301 0.52699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 -0.00000 0.00000 0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61520 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 0.00000 2.64411 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 0.00000 1.89915 A23 1.87770 0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00622 -0.00000 -0.00000 -0.00000 -0.00001 0.00621 D2 -3.13856 -0.00000 -0.00001 -0.00000 -0.00001 -3.13857 D3 -0.00611 0.00000 0.00000 0.00000 0.00001 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02897 0.00000 0.00000 0.00001 0.00001 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00001 1.05770 D12 3.12696 0.00000 0.00000 0.00000 0.00001 3.12696 D13 1.96669 -0.00000 0.00000 0.00001 0.00001 1.96670 D14 -2.23903 0.00000 0.00001 0.00001 0.00002 -2.23902 D15 -0.16977 0.00000 0.00001 0.00001 0.00002 -0.16976 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 -0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 -0.00000 -0.00001 -0.00001 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00000 0.00000 -0.92971 D31 1.22382 0.00000 0.00000 -0.00000 0.00000 1.22383 D32 -3.00989 -0.00000 0.00000 -0.00000 0.00000 -3.00988 D33 -2.99581 -0.00000 0.00000 -0.00000 0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 -0.00000 0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 0.00000 -0.91594 D39 1.29037 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 -0.00000 0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 0.00000 -2.25644 D66 0.88159 -0.00000 0.00000 -0.00000 0.00000 0.88160 D67 -0.17300 -0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 -0.00000 0.00000 2.96504 D69 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12671 -0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95752 0.00000 0.00004 0.00000 0.00004 -2.95748 D90 0.18413 0.00000 0.00004 0.00000 0.00004 0.18417 D91 0.19216 0.00000 0.00004 -0.00000 0.00004 0.19220 D92 -2.94937 0.00000 0.00004 -0.00000 0.00004 -2.94933 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.854238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549776 2.613157 2 9 0 -3.555807 -0.925773 1.739885 3 9 0 -6.938354 -0.987069 -1.492554 4 8 0 -0.783353 0.307710 -1.220970 5 7 0 -2.204885 2.004744 0.785056 6 7 0 1.569472 -1.036505 0.238548 7 7 0 -1.995506 2.742857 -0.324605 8 7 0 -3.831054 3.466081 0.764893 9 7 0 8.697603 0.778796 -1.731836 10 6 0 -1.506805 -0.179103 -0.116114 11 6 0 -0.867425 -1.537318 0.291547 12 6 0 -1.388671 0.834269 1.047752 13 6 0 -2.976217 -0.397398 -0.489824 14 6 0 -0.783727 -2.490949 -0.902944 15 6 0 0.499032 -1.348834 0.899829 16 6 0 -3.934697 -0.765127 0.452716 17 6 0 -3.419993 -0.236716 -1.803083 18 6 0 2.669532 -0.932282 1.066361 19 6 0 -5.270006 -0.969417 0.152027 20 6 0 -4.751632 -0.432639 -2.158579 21 6 0 -3.307933 2.438374 1.413197 22 6 0 2.416822 -1.173171 2.389461 23 6 0 -5.651479 -0.795730 -1.169778 24 6 0 3.974363 -0.574137 0.479068 25 6 0 -2.994494 3.608087 -0.292232 26 6 0 5.158471 -0.666108 1.222939 27 6 0 4.034977 -0.132606 -0.849032 28 6 0 6.375832 -0.316995 0.660362 29 6 0 5.247860 0.217518 -1.423041 30 6 0 6.421632 0.126968 -0.666851 31 6 0 7.682349 0.488009 -1.256635 32 1 0 -1.519062 -1.968851 1.058447 33 1 0 -0.344499 1.144788 1.133295 34 1 0 -1.720155 0.407369 1.994162 35 1 0 -0.125940 -2.073308 -1.665878 36 1 0 -1.773977 -2.651237 -1.335294 37 1 0 -0.383424 -3.454990 -0.582197 38 1 0 -1.027227 1.242323 -1.341114 39 1 0 -2.694799 0.040877 -2.558928 40 1 0 -5.980316 -1.250626 0.919221 41 1 0 -5.092957 -0.308923 -3.179131 42 1 0 -3.676126 1.985241 2.323179 43 1 0 3.096202 -1.142915 3.228376 44 1 0 -3.115921 4.364879 -1.053831 45 1 0 5.135630 -1.024050 2.246402 46 1 0 3.118264 -0.065514 -1.422772 47 1 0 7.289904 -0.391377 1.238464 48 1 0 5.291611 0.561371 -2.450340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741553 4.679107 0.000000 4 O 4.530787 4.239651 6.295574 0.000000 5 N 4.975751 3.365207 6.045179 2.987443 0.000000 6 N 2.561234 5.341793 8.682296 3.077806 4.877871 7 N 5.885710 4.489488 6.301445 2.864041 1.349073 8 N 7.045476 4.507189 5.880640 4.817411 2.186399 9 N 9.345099 12.849298 15.737175 9.506389 11.256195 10 C 3.802523 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818186 12 C 3.569933 2.876330 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137481 6.363075 2.816670 5.008022 15 C 1.744472 4.162498 7.821066 2.981013 4.309388 16 C 5.225810 1.351358 3.585428 3.726013 3.282512 17 C 6.219883 3.611906 3.610861 2.754474 3.633056 18 C 2.534955 6.261671 9.942963 4.323410 5.697823 19 C 6.537325 2.337022 2.342722 4.862739 4.317560 20 C 7.374198 4.107457 2.352176 4.144209 4.592575 21 C 5.820735 3.389049 5.775552 4.225171 1.341384 22 C 1.715217 6.012941 10.130350 5.046716 5.833818 23 C 7.481093 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643086 11.097080 5.128707 6.702787 25 C 7.009255 5.000046 6.173351 4.079729 2.086802 26 C 4.698244 8.733459 12.402020 6.498176 7.845011 27 C 4.972982 8.059255 11.025344 4.852681 6.795173 28 C 6.073532 10.008668 13.503762 7.428566 8.890147 29 C 6.290370 9.424212 12.245803 6.035271 7.975793 30 C 6.755828 10.317458 13.431757 7.228522 8.947115 31 C 8.189494 11.716401 14.696819 8.467697 10.209132 32 H 2.789255 2.387614 6.069615 3.304503 4.041602 33 H 3.266072 3.868808 7.410724 2.536899 2.078901 34 H 3.218261 2.282880 6.428938 3.350314 2.061191 35 H 4.400730 4.967902 6.900648 2.509857 5.192263 36 H 4.818383 3.950806 5.428165 3.122463 5.134172 37 H 3.891538 4.674721 7.063037 3.837432 5.915724 38 H 5.159537 4.537280 6.319378 0.973350 2.547304 39 H 6.419173 4.489492 4.494617 2.348395 3.908839 40 H 6.954875 2.580167 2.608439 5.832431 4.986914 41 H 8.326441 5.190380 2.590350 4.773606 5.422987 42 H 5.678570 2.971315 5.834088 4.872704 2.128557 43 H 2.451321 6.819970 11.090707 6.078811 6.631673 44 H 7.964981 5.999112 6.591420 4.682887 3.127576 45 H 4.423837 8.706738 12.639709 6.987890 8.074173 46 H 4.905134 7.435433 10.098995 3.924619 6.123429 47 H 6.774302 10.870439 14.500229 8.468472 9.802958 48 H 7.116545 9.901837 12.364750 6.203296 8.291475 6 7 8 9 10 6 N 0.000000 7 N 5.225876 0.000000 8 N 7.050957 2.253730 0.000000 9 N 7.614984 10.962682 13.054593 0.000000 10 C 3.213161 2.969873 4.411992 10.375840 0.000000 11 C 2.488391 4.469017 5.834480 10.047299 1.555552 12 C 3.592383 2.427822 3.601622 10.462414 1.547728 13 C 4.647824 3.293979 4.151088 11.798478 1.531824 14 C 2.992650 5.403296 6.895948 10.063494 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515014 4.082970 4.243974 12.912434 2.561572 17 C 5.450017 3.618414 4.524841 12.160283 2.551367 18 C 1.380677 6.099509 7.854559 6.862604 4.405373 19 C 6.840354 4.972978 4.703172 14.202087 3.854631 20 C 6.787284 4.587316 4.959251 13.510426 3.842506 21 C 6.102758 2.198893 1.322927 12.521115 3.526193 22 C 2.315838 6.493849 7.949707 7.761666 4.760350 23 C 7.360943 5.157718 5.021945 14.446147 4.320736 24 C 2.460718 6.876603 8.793724 5.387720 5.527521 25 C 6.533280 1.321987 1.355548 12.115382 4.072720 26 C 3.739938 8.074362 9.904361 4.831552 6.815874 27 C 2.842284 6.701494 8.799417 4.832192 5.590230 28 C 4.878188 8.967282 10.885913 3.509129 7.921987 29 C 4.226582 7.749210 9.887715 3.508719 6.891362 30 C 5.071181 8.820897 10.877368 2.595980 7.953433 31 C 6.475105 9.980676 12.062916 1.158064 9.283662 32 H 3.328745 4.933561 5.913541 10.941457 2.140781 33 H 3.036757 2.721235 4.204782 9.492235 2.159784 34 H 3.998574 3.302576 3.914425 11.070262 2.200621 35 H 2.752494 5.337578 7.093755 9.273281 2.810084 36 H 4.032739 5.492433 6.787042 11.026166 2.769337 37 H 3.215042 6.409249 7.848696 10.085220 3.494375 38 H 3.798846 2.054862 4.152326 9.743708 1.936768 39 H 5.212546 3.575180 4.906210 11.446197 2.725264 40 H 7.583433 5.777000 5.185603 15.052839 4.715123 41 H 7.523155 5.201527 5.603426 13.908894 4.717988 42 H 6.402572 3.226334 2.155260 13.076995 3.916694 43 H 3.358764 7.324506 8.677469 7.724789 5.770808 44 H 7.266230 2.101917 2.151048 12.364426 4.910839 45 H 4.092568 8.464795 10.136941 5.635981 7.100518 46 H 2.470135 5.936629 8.096361 5.651319 4.807444 47 H 5.842890 9.923983 11.780491 3.489069 8.902922 48 H 4.861857 7.898082 10.099410 3.487736 7.226020 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839907 4.494282 17 C 3.548894 3.660675 1.395495 3.583534 4.888895 18 C 3.671031 4.426066 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853321 5.829662 20 C 4.723400 4.816132 2.436818 4.643009 6.145140 21 C 4.797947 2.527898 3.431199 6.002861 5.394393 22 C 3.914093 4.506859 6.162547 4.777026 2.434704 23 C 5.056935 5.074038 2.788912 5.161393 6.512908 24 C 4.940221 5.573970 7.020010 5.312583 3.585404 25 C 5.598251 3.473945 4.010397 6.516034 6.180356 26 C 6.159377 6.719144 8.317386 6.569562 4.720264 27 C 5.225675 5.826542 7.025381 5.365128 4.128030 28 C 7.354589 7.858943 9.422855 7.643904 5.971500 29 C 6.589080 7.108358 8.299666 6.632220 5.513670 30 C 7.537820 8.027514 9.414131 7.669839 6.301561 31 C 8.921740 9.365549 10.722732 8.981856 7.721682 32 H 1.094982 2.806171 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642764 34 H 2.721736 1.089870 2.897504 4.203613 3.034238 35 H 2.160695 4.172803 3.509396 1.090494 2.738303 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722319 38 H 3.227618 2.450271 2.685505 3.766776 3.750385 39 H 3.735667 3.917089 2.133652 3.578355 4.908651 40 H 5.159246 5.044454 3.426079 5.644752 6.480121 41 H 5.604434 5.735430 3.423563 5.339637 6.999262 42 H 4.942140 2.860751 3.752310 6.229776 5.529369 43 H 4.948824 5.364556 7.159266 5.825706 3.494256 44 H 6.457686 4.457045 4.797593 7.243223 7.037840 45 H 6.334158 6.888876 8.583803 6.863596 4.839089 46 H 4.581573 5.217812 6.174401 4.623688 3.728507 47 H 8.291673 8.766769 10.410584 8.612627 6.866392 48 H 7.060890 7.545680 8.551014 6.972863 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767557 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402613 4.184868 6.871077 4.129566 4.804640 22 C 6.652764 7.247261 1.368387 8.008430 8.521725 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911409 7.745874 1.475047 9.258593 9.117027 25 C 4.534747 4.152859 7.385250 5.131166 4.785212 26 C 9.126267 9.106659 2.508024 10.487706 10.473744 27 C 8.100020 7.516490 2.484482 9.396014 8.888725 28 C 10.322351 10.101148 3.778898 11.675170 11.479558 29 C 9.423556 8.688063 3.763899 10.701176 10.047565 30 C 10.454798 9.913671 4.266649 11.771450 11.286286 31 C 11.808810 11.139382 5.704548 13.109993 12.500600 32 H 2.766072 3.847361 4.314957 3.986232 4.812350 33 H 4.123164 4.470966 3.661021 5.449162 5.722546 34 H 2.941937 4.209913 4.682396 4.229709 5.209676 35 H 4.550429 3.773948 4.072067 5.566397 4.932705 36 H 3.379808 2.959410 5.335496 4.154860 3.803474 37 H 4.573614 4.590054 4.289795 5.531351 5.540833 38 H 3.962456 2.850667 4.918421 5.012228 4.164726 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336168 4.693479 7.096400 3.998044 5.204711 43 H 7.568392 8.282366 2.213758 8.915574 9.545275 44 H 5.408977 4.672100 8.125675 5.877830 5.187696 45 H 9.249604 9.498258 2.735426 10.614454 10.840275 46 H 7.331518 6.551546 2.673655 8.582546 7.912740 47 H 11.258275 11.134488 4.655109 12.620056 12.511603 48 H 9.762790 8.771997 4.633949 10.984688 10.096529 21 22 23 24 25 21 C 0.000000 22 C 6.838799 0.000000 23 C 4.756405 8.826558 0.000000 24 C 7.935972 2.536607 9.768552 0.000000 25 C 2.091641 7.702873 5.217591 8.163998 0.000000 26 C 9.019646 3.022338 11.072349 1.401398 9.329273 27 C 8.102218 3.766834 9.714424 1.400883 7.982247 28 C 10.096243 4.404154 12.175171 2.421992 10.203760 29 C 9.283213 4.948127 10.949265 2.422092 8.983935 30 C 10.214384 5.202875 12.118759 2.791739 10.045993 31 C 11.476856 6.616593 13.395764 4.229655 11.165122 32 H 4.769648 4.230353 4.839222 5.697246 5.924818 33 H 3.245559 3.817824 6.101950 4.694175 3.888759 34 H 2.642639 4.446229 5.187800 5.973809 4.134748 35 H 6.321476 4.870489 5.692969 4.864235 6.511049 36 H 5.984259 5.798385 4.301782 6.375708 6.461949 37 H 6.875033 4.677481 5.930372 5.330657 7.535836 38 H 3.770727 5.622568 5.056354 5.623921 3.250713 39 H 4.679926 7.217281 3.372181 7.354276 4.237065 40 H 4.581961 8.525230 2.163095 9.987342 5.830081 41 H 5.641225 9.388979 2.141594 9.781055 5.299123 42 H 1.081186 6.863234 4.882271 8.275333 3.152559 43 H 7.558667 1.079931 9.797256 2.941661 8.489010 44 H 3.136003 8.552047 5.751033 8.775863 1.080514 45 H 9.163862 2.726649 11.317426 2.162043 9.695374 46 H 7.457089 4.031383 8.803727 2.146765 7.220753 47 H 10.970514 5.067832 13.169758 3.406303 11.140359 48 H 9.612607 5.890392 11.101025 3.406751 9.088424 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805413 6.152854 8.075670 7.531880 8.391885 33 H 5.793968 4.974048 6.893716 6.218453 7.075098 34 H 7.004473 6.441806 8.237034 7.763153 8.570199 35 H 6.184697 4.663345 7.125241 5.846758 6.979253 36 H 7.651413 6.350110 8.709231 7.585753 8.679473 37 H 6.461345 5.534591 7.555031 6.775374 7.690669 38 H 6.962711 5.268632 7.825769 6.358747 7.562020 39 H 8.745067 6.945770 9.631627 8.025415 9.311105 40 H 11.158248 10.231460 12.394073 11.563459 12.578621 41 H 11.162328 9.422294 12.094415 10.502071 11.793528 42 H 9.289256 8.602866 10.445434 9.838523 10.693838 43 H 2.915832 4.304332 4.246505 5.302460 5.276730 44 H 9.947868 8.450127 10.721556 9.342899 10.443877 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400798 3.328655 0.000000 34 H 9.948933 2.561722 1.782501 0.000000 35 H 8.227831 3.061641 4.270747 4.700125 0.000000 36 H 9.964093 2.502124 4.748383 4.521420 1.777446 37 H 9.003266 2.487970 4.909418 4.831386 1.774742 38 H 8.742588 4.038741 2.568721 3.507330 3.451260 39 H 10.468099 4.301949 4.513872 4.670640 3.444757 40 H 13.943659 4.520843 6.127501 4.696107 6.452384 41 H 12.943706 5.786635 6.577093 6.217059 5.483999 42 H 12.002988 4.678388 3.636196 2.534513 6.707326 43 H 6.618759 5.166374 4.632642 5.208067 5.933090 44 H 11.474925 6.864970 4.778419 5.186551 7.124945 45 H 4.587305 6.825599 5.997889 7.008164 6.640105 46 H 4.600529 5.593204 4.470910 5.942167 3.822982 47 H 2.674481 8.950905 7.788130 9.076907 8.139953 48 H 2.673190 8.068387 6.704368 8.303142 6.075094 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801582 0.000000 39 H 3.097204 4.633682 2.389004 0.000000 40 H 4.973715 6.199893 5.988071 4.955817 0.000000 41 H 4.461143 6.230690 4.723857 2.501634 4.297754 42 H 6.204798 6.991366 4.582099 5.345889 4.213221 43 H 6.842569 5.654552 6.600929 8.272240 9.366268 44 H 7.148841 8.296947 3.767696 4.597788 6.605421 45 H 7.951034 6.661110 7.482481 9.248831 11.197187 46 H 5.534224 4.945395 4.347666 5.924008 9.469613 47 H 9.689434 8.460526 8.859902 10.691180 13.301841 48 H 7.841346 7.199107 6.451495 8.004089 11.903512 41 42 43 44 45 41 H 0.000000 42 H 6.127480 0.000000 43 H 10.431395 7.514597 0.000000 44 H 5.501818 4.169017 9.341497 0.000000 45 H 11.600508 9.311754 2.266642 10.393276 0.000000 46 H 8.400487 8.025053 4.774354 7.656994 4.295509 47 H 13.147516 11.272920 4.702307 11.668667 2.461120 48 H 10.446425 10.258372 6.322359 9.332925 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907899812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3530. 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 4.11D-15 for 3530. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3442 3134. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000796 -0.000003253 -0.000001936 2 9 0.000000520 -0.000002427 -0.000000069 3 9 -0.000000337 0.000001278 0.000000702 4 8 -0.000000326 0.000001427 0.000000674 5 7 0.000000030 -0.000001174 0.000003161 6 7 0.000000028 -0.000000270 -0.000001535 7 7 -0.000000199 0.000000284 0.000003954 8 7 -0.000000054 -0.000001279 0.000005383 9 7 -0.000000552 0.000002735 -0.000001209 10 6 -0.000000019 0.000000005 0.000000313 11 6 0.000000185 -0.000000448 -0.000001535 12 6 0.000000224 -0.000001404 0.000001470 13 6 -0.000000137 0.000000349 0.000000395 14 6 -0.000000066 0.000001020 -0.000002745 15 6 0.000000433 -0.000000936 -0.000001783 16 6 0.000000216 -0.000000848 0.000000180 17 6 -0.000000477 0.000001920 0.000000681 18 6 0.000000348 -0.000001160 -0.000001726 19 6 0.000000041 -0.000000606 0.000000235 20 6 -0.000000508 0.000002262 0.000000811 21 6 0.000000158 -0.000001975 0.000003919 22 6 0.000000701 -0.000002696 -0.000001915 23 6 -0.000000210 0.000000974 0.000000679 24 6 0.000000198 -0.000000324 -0.000001626 25 6 -0.000000385 0.000000057 0.000005280 26 6 0.000000392 -0.000001119 -0.000002047 27 6 -0.000000235 0.000001329 -0.000001172 28 6 0.000000155 -0.000000365 -0.000001914 29 6 -0.000000401 0.000002099 -0.000000985 30 6 -0.000000169 0.000001284 -0.000001438 31 6 -0.000000311 0.000002110 -0.000001333 32 1 0.000000417 -0.000001449 -0.000001897 33 1 0.000000212 -0.000001424 0.000001596 34 1 0.000000485 -0.000002577 0.000001046 35 1 -0.000000284 0.000002001 -0.000002392 36 1 -0.000000145 0.000001475 -0.000002660 37 1 0.000000109 0.000000670 -0.000004025 38 1 -0.000000446 0.000001538 0.000001900 39 1 -0.000000670 0.000002904 0.000000876 40 1 0.000000355 -0.000001597 0.000000164 41 1 -0.000000818 0.000003481 0.000001059 42 1 0.000000444 -0.000003131 0.000003482 43 1 0.000000939 -0.000003723 -0.000002114 44 1 -0.000000609 0.000001032 0.000006258 45 1 0.000000663 -0.000002371 -0.000002488 46 1 -0.000000360 0.000001939 -0.000000793 47 1 0.000000359 -0.000000980 -0.000002266 48 1 -0.000000688 0.000003363 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000022 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= 4.50D-11 DEPred=-2.85D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00104 0.00277 0.00345 0.00451 0.00551 Eigenvalues --- 0.00749 0.00939 0.01276 0.01409 0.01481 Eigenvalues --- 0.01546 0.01801 0.01929 0.02087 0.02099 Eigenvalues --- 0.02148 0.02150 0.02174 0.02181 0.02187 Eigenvalues --- 0.02197 0.02199 0.02209 0.02214 0.02237 Eigenvalues --- 0.02260 0.02271 0.02281 0.02283 0.02302 Eigenvalues --- 0.02487 0.02504 0.02526 0.02806 0.04045 Eigenvalues --- 0.04870 0.05140 0.05247 0.05643 0.05673 Eigenvalues --- 0.05715 0.05812 0.06712 0.07079 0.07126 Eigenvalues --- 0.07726 0.08487 0.08656 0.09230 0.12429 Eigenvalues --- 0.14591 0.15009 0.15932 0.15948 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16027 0.16030 0.16144 0.16346 0.17161 Eigenvalues --- 0.17390 0.19344 0.20309 0.20959 0.22054 Eigenvalues --- 0.22503 0.22733 0.23392 0.23926 0.24072 Eigenvalues --- 0.24325 0.24339 0.24897 0.24977 0.25005 Eigenvalues --- 0.25308 0.25504 0.25980 0.26590 0.27689 Eigenvalues --- 0.28313 0.28665 0.29473 0.30707 0.31437 Eigenvalues --- 0.32604 0.33684 0.33911 0.34297 0.34535 Eigenvalues --- 0.34575 0.34587 0.34694 0.34909 0.35129 Eigenvalues --- 0.35475 0.35488 0.35550 0.35599 0.35648 Eigenvalues --- 0.35676 0.35726 0.35897 0.36127 0.36405 Eigenvalues --- 0.37100 0.39732 0.40674 0.41918 0.42659 Eigenvalues --- 0.42964 0.43386 0.44245 0.45820 0.46034 Eigenvalues --- 0.46742 0.46996 0.47279 0.47532 0.47630 Eigenvalues --- 0.48029 0.49164 0.49811 0.50475 0.52539 Eigenvalues --- 0.53068 0.53421 0.54808 0.56722 0.60790 Eigenvalues --- 0.65269 0.66791 1.30185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.05536997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70403 0.29597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 -0.00000 0.00000 0.00000 3.29657 R2 3.24129 0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91131 -0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 -0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 -0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 -0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 -0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00000 -0.00000 -0.00001 1.96670 D14 -2.23902 -0.00000 -0.00001 -0.00000 -0.00001 -2.23902 D15 -0.16976 -0.00000 -0.00000 -0.00000 -0.00001 -0.16976 D16 -0.01977 0.00000 -0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12975 0.00000 0.00000 -0.00000 0.00000 0.12976 D20 -0.00440 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00988 -0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25644 -0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 -0.00001 0.00000 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00001 0.00000 -0.00001 0.18416 D91 0.19220 -0.00000 -0.00001 0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 -0.00000 -0.00001 -2.94934 D93 3.14106 0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 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=-3.595498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549769 2.613158 2 9 0 -3.555809 -0.925779 1.739882 3 9 0 -6.938350 -0.987070 -1.492562 4 8 0 -0.783352 0.307717 -1.220964 5 7 0 -2.204890 2.004743 0.785063 6 7 0 1.569473 -1.036502 0.238549 7 7 0 -1.995509 2.742862 -0.324594 8 7 0 -3.831067 3.466073 0.764895 9 7 0 8.697606 0.778782 -1.731843 10 6 0 -1.506805 -0.179099 -0.116111 11 6 0 -0.867423 -1.537314 0.291548 12 6 0 -1.388675 0.834270 1.047758 13 6 0 -2.976216 -0.397395 -0.489824 14 6 0 -0.783725 -2.490943 -0.902944 15 6 0 0.499033 -1.348830 0.899830 16 6 0 -3.934696 -0.765129 0.452713 17 6 0 -3.419990 -0.236710 -1.803083 18 6 0 2.669534 -0.932279 1.066361 19 6 0 -5.270005 -0.969420 0.152022 20 6 0 -4.751629 -0.432633 -2.158582 21 6 0 -3.307945 2.438366 1.413199 22 6 0 2.416824 -1.173167 2.389461 23 6 0 -5.651476 -0.795730 -1.169784 24 6 0 3.974365 -0.574137 0.479067 25 6 0 -2.994502 3.608087 -0.292224 26 6 0 5.158472 -0.666097 1.222941 27 6 0 4.034981 -0.132622 -0.849038 28 6 0 6.375833 -0.316987 0.660362 29 6 0 5.247865 0.217498 -1.423048 30 6 0 6.421635 0.126961 -0.666856 31 6 0 7.682352 0.487997 -1.256641 32 1 0 -1.519060 -1.968849 1.058447 33 1 0 -0.344503 1.144791 1.133304 34 1 0 -1.720160 0.407367 1.994166 35 1 0 -0.125939 -2.073300 -1.665879 36 1 0 -1.773974 -2.651233 -1.335294 37 1 0 -0.383420 -3.454984 -0.582199 38 1 0 -1.027226 1.242331 -1.341105 39 1 0 -2.694796 0.040887 -2.558926 40 1 0 -5.980316 -1.250634 0.919213 41 1 0 -5.092952 -0.308915 -3.179133 42 1 0 -3.676140 1.985228 2.323178 43 1 0 3.096204 -1.142911 3.228376 44 1 0 -3.115928 4.364880 -1.053821 45 1 0 5.135629 -1.024026 2.246408 46 1 0 3.118269 -0.065539 -1.422781 47 1 0 7.289904 -0.391359 1.238468 48 1 0 5.291616 0.561339 -2.450352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530783 4.239651 6.295574 0.000000 5 N 4.975748 3.365207 6.045177 2.987443 0.000000 6 N 2.561234 5.341795 8.682295 3.077806 4.877876 7 N 5.885706 4.489490 6.301446 2.864041 1.349073 8 N 7.045474 4.507187 5.880630 4.817408 2.186399 9 N 9.345099 12.849303 15.737173 9.506390 11.256209 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387238 3.818186 12 C 3.569930 2.876330 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953123 4.137477 6.363073 2.816672 5.008021 15 C 1.744472 4.162499 7.821067 2.981011 4.309388 16 C 5.225811 1.351358 3.585428 3.726013 3.282511 17 C 6.219883 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261674 9.942963 4.323408 5.697828 19 C 6.537327 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107456 2.352176 4.144209 4.592573 21 C 5.820735 3.389046 5.775544 4.225168 1.341384 22 C 1.715217 6.012944 10.130352 5.046713 5.833820 23 C 7.481095 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643089 11.097080 5.128707 6.702794 25 C 7.009252 5.000046 6.173347 4.079728 2.086802 26 C 4.698244 8.733462 12.402020 6.498173 7.845013 27 C 4.972982 8.059261 11.025343 4.852685 6.795190 28 C 6.073532 10.008671 13.503761 7.428564 8.890151 29 C 6.290370 9.424217 12.245801 6.035275 7.975811 30 C 6.755829 10.317462 13.431756 7.228523 8.947127 31 C 8.189495 11.716406 14.696817 8.467699 10.209145 32 H 2.789256 2.387613 6.069617 3.304503 4.041601 33 H 3.266068 3.868808 7.410723 2.536899 2.078901 34 H 3.218260 2.282881 6.428938 3.350314 2.061191 35 H 4.400732 4.967899 6.900644 2.509857 5.192262 36 H 4.818384 3.950801 5.428163 3.122466 5.134171 37 H 3.891541 4.674718 7.063036 3.837432 5.915723 38 H 5.159532 4.537280 6.319379 0.973350 2.547304 39 H 6.419172 4.489492 4.494617 2.348395 3.908837 40 H 6.954878 2.580167 2.608439 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773606 5.422985 42 H 5.678571 2.971309 5.834076 4.872701 2.128557 43 H 2.451321 6.819973 11.090709 6.078808 6.631675 44 H 7.964977 5.999112 6.591417 4.682886 3.127576 45 H 4.423837 8.706740 12.639709 6.987886 8.074169 46 H 4.905134 7.435440 10.098994 3.924626 6.123452 47 H 6.774302 10.870442 14.500228 8.468469 9.802959 48 H 7.116546 9.901844 12.364749 6.203302 8.291498 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050961 2.253730 0.000000 9 N 7.614984 10.962694 13.054612 0.000000 10 C 3.213162 2.969874 4.411989 10.375844 0.000000 11 C 2.488390 4.469017 5.834477 10.047298 1.555552 12 C 3.592388 2.427822 3.601621 10.462425 1.547728 13 C 4.647825 3.293980 4.151082 11.798480 1.531824 14 C 2.992649 5.403297 6.895943 10.063489 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515015 4.082971 4.243968 12.912437 2.561572 17 C 5.450016 3.618415 4.524832 12.160281 2.551367 18 C 1.380677 6.099511 7.854565 6.862604 4.405374 19 C 6.840354 4.972980 4.703165 14.202089 3.854631 20 C 6.787284 4.587317 4.959240 13.510424 3.842506 21 C 6.102763 2.198893 1.322927 12.521133 3.526190 22 C 2.315838 6.493847 7.949711 7.761667 4.760349 23 C 7.360943 5.157719 5.021935 14.446147 4.320736 24 C 2.460718 6.876608 8.793734 5.387720 5.527523 25 C 6.533283 1.321987 1.355548 12.115398 4.072718 26 C 3.739939 8.074361 9.904365 4.831552 6.815874 27 C 2.842283 6.701511 8.799437 4.832192 5.590235 28 C 4.878188 8.967283 10.885921 3.509129 7.921988 29 C 4.226581 7.749227 9.887736 3.508719 6.891367 30 C 5.071181 8.820906 10.877384 2.595980 7.953436 31 C 6.475105 9.980687 12.062934 1.158064 9.283665 32 H 3.328745 4.933561 5.913538 10.941456 2.140781 33 H 3.036763 2.721234 4.204783 9.492248 2.159784 34 H 3.998579 3.302576 3.914425 11.070273 2.200621 35 H 2.752493 5.337578 7.093750 9.273277 2.810083 36 H 4.032738 5.492435 6.787036 11.026162 2.769338 37 H 3.215039 6.409250 7.848692 10.085211 3.494375 38 H 3.798846 2.054862 4.152323 9.743712 1.936768 39 H 5.212545 3.575180 4.906201 11.446195 2.725264 40 H 7.583434 5.777002 5.185596 15.052841 4.715123 41 H 7.523154 5.201527 5.603414 13.908890 4.717988 42 H 6.402577 3.226334 2.155260 13.077015 3.916690 43 H 3.358764 7.324505 8.677474 7.724790 5.770807 44 H 7.266232 2.101917 2.151048 12.364441 4.910837 45 H 4.092570 8.464787 10.136938 5.635981 7.100516 46 H 2.470132 5.936653 8.096387 5.651319 4.807451 47 H 5.842891 9.923981 11.780495 3.489069 8.902922 48 H 4.861855 7.898106 10.099438 3.487736 7.226027 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548894 3.660675 1.395495 3.583534 4.888895 18 C 3.671031 4.426070 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853318 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797945 2.527898 3.431193 6.002857 5.394394 22 C 3.914093 4.506861 6.162547 4.777026 2.434704 23 C 5.056936 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573977 7.020011 5.312581 3.585404 25 C 5.598250 3.473945 4.010395 6.516032 6.180356 26 C 6.159377 6.719146 8.317386 6.569563 4.720265 27 C 5.225673 5.826556 7.025384 5.365120 4.128029 28 C 7.354589 7.858947 9.422856 7.643905 5.971500 29 C 6.589079 7.108372 8.299669 6.632212 5.513669 30 C 7.537820 8.027523 9.414133 7.669835 6.301561 31 C 8.921740 9.365559 10.722733 8.981851 7.721682 32 H 1.094982 2.806170 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642765 34 H 2.721737 1.089870 2.897504 4.203613 3.034241 35 H 2.160695 4.172804 3.509393 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735668 3.917089 2.133652 3.578356 4.908650 40 H 5.159246 5.044454 3.426079 5.644748 6.480122 41 H 5.604435 5.735430 3.423563 5.339637 6.999261 42 H 4.942137 2.860751 3.752302 6.229771 5.529370 43 H 4.948823 5.364558 7.159266 5.825706 3.494256 44 H 6.457684 4.457045 4.797591 7.243221 7.037839 45 H 6.334160 6.888873 8.583803 6.863601 4.839090 46 H 4.581571 5.217831 6.174405 4.623675 3.728505 47 H 8.291674 8.766771 10.410584 8.612629 6.866393 48 H 7.060888 7.545698 8.551017 6.972852 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402607 4.184861 6.871084 4.129559 4.804631 22 C 6.652766 7.247260 1.368387 8.008432 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745873 1.475047 9.258595 9.117026 25 C 4.534745 4.152854 7.385253 5.131164 4.785207 26 C 9.126268 9.106658 2.508024 10.487707 10.473743 27 C 8.100023 7.516490 2.484482 9.396016 8.888724 28 C 10.322353 10.101146 3.778898 11.675171 11.479556 29 C 9.423559 8.688063 3.763899 10.701178 10.047564 30 C 10.454801 9.913670 4.266649 11.771451 11.286284 31 C 11.808812 11.139381 5.704548 13.109995 12.500598 32 H 2.766072 3.847363 4.314957 3.986233 4.812353 33 H 4.123164 4.470966 3.661027 5.449162 5.722546 34 H 2.941938 4.209913 4.682401 4.229709 5.209676 35 H 4.550426 3.773945 4.072067 5.566393 4.932702 36 H 3.379804 2.959411 5.335495 4.154856 3.803474 37 H 4.573612 4.590055 4.289792 5.531349 5.540833 38 H 3.962457 2.850668 4.918420 5.012229 4.164726 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336159 4.693469 7.096409 3.998033 5.204700 43 H 7.568394 8.282365 2.213758 8.915577 9.545276 44 H 5.408976 4.672096 8.125677 5.877828 5.187692 45 H 9.249604 9.498257 2.735427 10.614455 10.840275 46 H 7.331523 6.551546 2.673655 8.582549 7.912739 47 H 11.258276 11.134486 4.655109 12.620057 12.511601 48 H 9.762794 8.771997 4.633949 10.984690 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838804 0.000000 23 C 4.756397 8.826559 0.000000 24 C 7.935982 2.536607 9.768552 0.000000 25 C 2.091641 7.702874 5.217587 8.164005 0.000000 26 C 9.019651 3.022337 11.072349 1.401398 9.329274 27 C 8.102237 3.766835 9.714424 1.400883 7.982265 28 C 10.096251 4.404154 12.175171 2.421992 10.203764 29 C 9.283233 4.948128 10.949265 2.422092 8.983955 30 C 10.214399 5.202876 12.118758 2.791740 10.046005 31 C 11.476873 6.616594 13.395763 4.229655 11.165136 32 H 4.769644 4.230353 4.839224 5.697246 5.924817 33 H 3.245561 3.817825 6.101949 4.694184 3.888759 34 H 2.642640 4.446232 5.187800 5.973817 4.134748 35 H 6.321472 4.870489 5.692965 4.864234 6.511047 36 H 5.984254 5.798385 4.301779 6.375706 6.461947 37 H 6.875030 4.677480 5.930371 5.330652 7.535834 38 H 3.770725 5.622565 5.056355 5.623922 3.250711 39 H 4.679919 7.217279 3.372181 7.354274 4.237060 40 H 4.581954 8.525232 2.163095 9.987344 5.830080 41 H 5.641216 9.388978 2.141594 9.781053 5.299117 42 H 1.081186 6.863240 4.882259 8.275344 3.152559 43 H 7.558673 1.079931 9.797257 2.941661 8.489011 44 H 3.136003 8.552046 5.751030 8.775870 1.080514 45 H 9.163860 2.726648 11.317426 2.162044 9.695367 46 H 7.457114 4.031384 8.803727 2.146765 7.220779 47 H 10.970518 5.067832 13.169757 3.406303 11.140358 48 H 9.612633 5.890394 11.101025 3.406751 9.088451 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391884 33 H 5.793970 4.974067 6.893721 6.218471 7.075110 34 H 7.004476 6.441819 8.237039 7.763167 8.570209 35 H 6.184699 4.663337 7.125242 5.846750 6.979249 36 H 7.651415 6.350103 8.709231 7.585746 8.679469 37 H 6.461346 5.534578 7.555030 6.775361 7.690661 38 H 6.962707 5.268640 7.825767 6.358755 7.562024 39 H 8.745065 6.945769 9.631625 8.025413 9.311103 40 H 11.158249 10.231462 12.394075 11.563461 12.578623 41 H 11.162326 9.422291 12.094412 10.502068 11.793525 42 H 9.289264 8.602885 10.445445 9.838544 10.693855 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947868 8.450145 10.721559 9.342918 10.443889 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400811 3.328654 0.000000 34 H 9.948944 2.561721 1.782501 0.000000 35 H 8.227827 3.061641 4.270749 4.700125 0.000000 36 H 9.964089 2.502124 4.748384 4.521419 1.777446 37 H 9.003258 2.487970 4.909419 4.831385 1.774742 38 H 8.742592 4.038741 2.568720 3.507329 3.451261 39 H 10.468097 4.301951 4.513872 4.670640 3.444755 40 H 13.943661 4.520843 6.127501 4.696107 6.452380 41 H 12.943703 5.786638 6.577092 6.217059 5.483996 42 H 12.003006 4.678383 3.636199 2.534513 6.707321 43 H 6.618761 5.166374 4.632642 5.208070 5.933090 44 H 11.474938 6.864969 4.778419 5.186551 7.124942 45 H 4.587305 6.825601 5.997885 7.008163 6.640111 46 H 4.600529 5.593201 4.470935 5.942185 3.822968 47 H 2.674482 8.950906 7.788131 9.076910 8.139956 48 H 2.673190 8.068385 6.704390 8.303159 6.075082 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801582 0.000000 39 H 3.097208 4.633683 2.389005 0.000000 40 H 4.973709 6.199891 5.988072 4.955817 0.000000 41 H 4.461144 6.230691 4.723858 2.501634 4.297754 42 H 6.204790 6.991361 4.582097 5.345881 4.213210 43 H 6.842569 5.654551 6.600925 8.272238 9.366272 44 H 7.148839 8.296945 3.767694 4.597784 6.605420 45 H 7.951039 6.661117 7.482474 9.248829 11.197189 46 H 5.534213 4.945375 4.347680 5.924008 9.469616 47 H 9.689436 8.460527 8.859898 10.691177 13.301842 48 H 7.841336 7.199089 6.451508 8.004088 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127469 0.000000 43 H 10.431395 7.514605 0.000000 44 H 5.501812 4.169017 9.341497 0.000000 45 H 11.600507 9.311755 2.266638 10.393268 0.000000 46 H 8.400485 8.025077 4.774357 7.657020 4.295509 47 H 13.147514 11.272928 4.702306 11.668665 2.461120 48 H 10.446421 10.258397 6.322362 9.332953 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908088473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 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 3.55D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1614 1408. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000773 -0.000003316 -0.000001974 2 9 0.000000505 -0.000002401 -0.000000088 3 9 -0.000000326 0.000001282 0.000000709 4 8 -0.000000356 0.000001400 0.000000644 5 7 0.000000062 -0.000001102 0.000003106 6 7 0.000000159 -0.000000314 -0.000001488 7 7 -0.000000259 0.000000211 0.000003926 8 7 0.000000012 -0.000001140 0.000005410 9 7 -0.000000542 0.000002750 -0.000001206 10 6 0.000000035 -0.000000011 0.000000341 11 6 0.000000180 -0.000000411 -0.000001531 12 6 0.000000205 -0.000001371 0.000001480 13 6 -0.000000136 0.000000351 0.000000383 14 6 -0.000000056 0.000000997 -0.000002750 15 6 0.000000334 -0.000000954 -0.000001726 16 6 0.000000212 -0.000000901 0.000000265 17 6 -0.000000507 0.000001928 0.000000641 18 6 0.000000399 -0.000001147 -0.000001726 19 6 0.000000042 -0.000000590 0.000000224 20 6 -0.000000519 0.000002248 0.000000819 21 6 0.000000155 -0.000002013 0.000003905 22 6 0.000000742 -0.000002636 -0.000002011 23 6 -0.000000212 0.000000989 0.000000647 24 6 0.000000159 -0.000000340 -0.000001625 25 6 -0.000000413 -0.000000012 0.000005323 26 6 0.000000327 -0.000001133 -0.000002105 27 6 -0.000000224 0.000001333 -0.000001100 28 6 0.000000149 -0.000000425 -0.000001817 29 6 -0.000000523 0.000002123 -0.000001014 30 6 -0.000000220 0.000001275 -0.000001415 31 6 -0.000000200 0.000002135 -0.000001393 32 1 0.000000429 -0.000001451 -0.000001910 33 1 0.000000194 -0.000001423 0.000001599 34 1 0.000000479 -0.000002584 0.000001047 35 1 -0.000000277 0.000002008 -0.000002393 36 1 -0.000000154 0.000001475 -0.000002660 37 1 0.000000111 0.000000665 -0.000004025 38 1 -0.000000452 0.000001554 0.000001891 39 1 -0.000000646 0.000002902 0.000000872 40 1 0.000000353 -0.000001591 0.000000168 41 1 -0.000000811 0.000003474 0.000001064 42 1 0.000000440 -0.000003123 0.000003510 43 1 0.000000940 -0.000003709 -0.000002105 44 1 -0.000000607 0.000001027 0.000006262 45 1 0.000000677 -0.000002399 -0.000002493 46 1 -0.000000338 0.000001971 -0.000000785 47 1 0.000000380 -0.000001005 -0.000002281 48 1 -0.000000676 0.000003405 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000040 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= -2.41D-11 DEPred=-3.60D-12 R= 6.70D+00 Trust test= 6.70D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00136 0.00266 0.00374 0.00474 0.00535 Eigenvalues --- 0.00760 0.00935 0.01252 0.01412 0.01476 Eigenvalues --- 0.01543 0.01803 0.01917 0.02087 0.02099 Eigenvalues --- 0.02147 0.02148 0.02169 0.02180 0.02188 Eigenvalues --- 0.02191 0.02199 0.02209 0.02214 0.02237 Eigenvalues --- 0.02252 0.02261 0.02272 0.02282 0.02300 Eigenvalues --- 0.02478 0.02503 0.02519 0.02801 0.04046 Eigenvalues --- 0.04869 0.05121 0.05245 0.05642 0.05670 Eigenvalues --- 0.05714 0.05818 0.06702 0.06999 0.07005 Eigenvalues --- 0.07705 0.08460 0.08638 0.09223 0.12398 Eigenvalues --- 0.14436 0.14968 0.15940 0.15945 0.15996 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16008 Eigenvalues --- 0.16021 0.16031 0.16139 0.16330 0.17155 Eigenvalues --- 0.17351 0.19350 0.20337 0.20853 0.22058 Eigenvalues --- 0.22496 0.22735 0.23371 0.23915 0.24044 Eigenvalues --- 0.24302 0.24332 0.24887 0.24967 0.25001 Eigenvalues --- 0.25314 0.25516 0.25973 0.26574 0.27694 Eigenvalues --- 0.28267 0.28670 0.29472 0.30658 0.31412 Eigenvalues --- 0.32568 0.33675 0.33908 0.34304 0.34536 Eigenvalues --- 0.34576 0.34578 0.34684 0.34911 0.35101 Eigenvalues --- 0.35476 0.35488 0.35538 0.35598 0.35649 Eigenvalues --- 0.35663 0.35720 0.35895 0.36124 0.36399 Eigenvalues --- 0.37056 0.39633 0.40638 0.41929 0.42626 Eigenvalues --- 0.42884 0.43361 0.44202 0.45772 0.45976 Eigenvalues --- 0.46726 0.46954 0.47247 0.47524 0.47630 Eigenvalues --- 0.48021 0.49144 0.49717 0.50347 0.52528 Eigenvalues --- 0.53039 0.53370 0.54794 0.56701 0.60658 Eigenvalues --- 0.65216 0.66361 1.30060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.91151811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35880888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07691 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00001 -0.00001 3.12665 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.30000 D8 3.02898 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00000 1.05770 D12 3.12696 0.00000 0.00000 0.00000 0.00000 3.12696 D13 1.96670 0.00000 0.00000 0.00000 0.00000 1.96670 D14 -2.23902 0.00000 0.00000 0.00000 0.00000 -2.23902 D15 -0.16976 0.00000 0.00000 0.00000 0.00000 -0.16976 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00000 -0.00000 -3.01910 D19 0.12976 0.00000 0.00000 -0.00000 -0.00000 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00001 0.00001 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16423 -0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96542 -0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10591 0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00001 0.00001 1.86190 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 0.00000 0.00000 0.00001 0.00001 -2.25643 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17300 0.00000 0.00000 0.00001 0.00001 -0.17299 D68 2.96504 0.00000 0.00000 0.00001 0.00001 2.96505 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00001 0.00001 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 0.00000 0.00000 0.00009 0.00009 -2.95740 D90 0.18416 0.00000 0.00000 0.00009 0.00009 0.18425 D91 0.19219 0.00000 0.00000 0.00010 0.00010 0.19228 D92 -2.94934 0.00000 0.00000 0.00010 0.00010 -2.94925 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00001 0.00001 0.02097 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00001 -0.00001 3.12444 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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 0.000060 0.000004 NO Predicted change in Energy=-3.033676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549782 2.613161 2 9 0 -3.555801 -0.925748 1.739897 3 9 0 -6.938361 -0.987074 -1.492528 4 8 0 -0.783355 0.307688 -1.220984 5 7 0 -2.204873 2.004749 0.785029 6 7 0 1.569470 -1.036510 0.238552 7 7 0 -1.995496 2.742849 -0.324642 8 7 0 -3.831039 3.466090 0.764854 9 7 0 8.697596 0.778832 -1.731817 10 6 0 -1.506804 -0.179110 -0.116119 11 6 0 -0.867427 -1.537323 0.291554 12 6 0 -1.388662 0.834275 1.047735 13 6 0 -2.976218 -0.397404 -0.489821 14 6 0 -0.783731 -2.490963 -0.902930 15 6 0 0.499030 -1.348838 0.899834 16 6 0 -3.934695 -0.765118 0.452728 17 6 0 -3.419999 -0.236739 -1.803081 18 6 0 2.669530 -0.932287 1.066364 19 6 0 -5.270007 -0.969406 0.152047 20 6 0 -4.751640 -0.432661 -2.158568 21 6 0 -3.307918 2.438389 1.413168 22 6 0 2.416822 -1.173174 2.389464 23 6 0 -5.651484 -0.795736 -1.169759 24 6 0 3.974360 -0.574137 0.479072 25 6 0 -2.994483 3.608081 -0.292276 26 6 0 5.158479 -0.666196 1.222915 27 6 0 4.034961 -0.132511 -0.848996 28 6 0 6.375839 -0.317074 0.660341 29 6 0 5.247844 0.217624 -1.423001 30 6 0 6.421627 0.126987 -0.666839 31 6 0 7.682343 0.488037 -1.256619 32 1 0 -1.519064 -1.968849 1.058456 33 1 0 -0.344488 1.144792 1.133270 34 1 0 -1.720143 0.407387 1.994151 35 1 0 -0.125944 -2.073329 -1.665869 36 1 0 -1.773981 -2.651253 -1.335278 37 1 0 -0.383430 -3.455002 -0.582176 38 1 0 -1.027226 1.242301 -1.341136 39 1 0 -2.694806 0.040841 -2.558932 40 1 0 -5.980315 -1.250603 0.919247 41 1 0 -5.092968 -0.308958 -3.179120 42 1 0 -3.676108 1.985268 2.323158 43 1 0 3.096203 -1.142910 3.228378 44 1 0 -3.115912 4.364863 -1.053884 45 1 0 5.135646 -1.024219 2.246350 46 1 0 3.118240 -0.065353 -1.422715 47 1 0 7.289920 -0.391524 1.238421 48 1 0 5.291585 0.561552 -2.450276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445789 0.000000 3 F 8.741550 4.679107 0.000000 4 O 4.530797 4.239651 6.295573 0.000000 5 N 4.975763 3.365204 6.045179 2.987443 0.000000 6 N 2.561234 5.341789 8.682296 3.077808 4.877864 7 N 5.885725 4.489486 6.301444 2.864039 1.349073 8 N 7.045488 4.507184 5.880638 4.817409 2.186399 9 N 9.345097 12.849286 15.737180 9.506386 11.256163 10 C 3.802529 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114335 6.351533 2.387238 3.818187 12 C 3.569945 2.876328 6.369412 2.406403 1.450939 13 C 4.990436 2.363622 4.129371 2.416692 2.826757 14 C 3.953118 4.137488 6.363079 2.816666 5.008022 15 C 1.744472 4.162496 7.821065 2.981016 4.309387 16 C 5.225808 1.351358 3.585428 3.726012 3.282510 17 C 6.219884 3.611906 3.610861 2.754474 3.633058 18 C 2.534954 6.261665 9.942963 4.323415 5.697818 19 C 6.537322 2.337022 2.342722 4.862739 4.317559 20 C 7.374198 4.107456 2.352176 4.144208 4.592576 21 C 5.820747 3.389044 5.775551 4.225170 1.341384 22 C 1.715217 6.012935 10.130348 5.046724 5.833821 23 C 7.481091 3.588159 1.340464 4.991878 4.852117 24 C 3.980967 7.643078 11.097081 5.128710 6.702774 25 C 7.009269 5.000041 6.173348 4.079728 2.086802 26 C 4.698244 8.733460 12.402022 6.498191 7.845040 27 C 4.972979 8.059235 11.025344 4.852662 6.795105 28 C 6.073532 10.008667 13.503765 7.428578 8.890164 29 C 6.290366 9.424192 12.245804 6.035254 7.975725 30 C 6.755826 10.317447 13.431760 7.228520 8.947089 31 C 8.189492 11.716390 14.696823 8.467694 10.209103 32 H 2.789254 2.387618 6.069611 3.304502 4.041606 33 H 3.266090 3.868807 7.410724 2.536899 2.078901 34 H 3.218269 2.282879 6.428939 3.350314 2.061191 35 H 4.400728 4.967908 6.900654 2.509852 5.192260 36 H 4.818379 3.950817 5.428171 3.122457 5.134172 37 H 3.891530 4.674729 7.063040 3.837428 5.915724 38 H 5.159548 4.537279 6.319379 0.973350 2.547303 39 H 6.419176 4.489492 4.494617 2.348395 3.908841 40 H 6.954870 2.580167 2.608440 5.832431 4.986912 41 H 8.326441 5.190380 2.590350 4.773606 5.422989 42 H 5.678579 2.971310 5.834087 4.872703 2.128557 43 H 2.451323 6.819963 11.090704 6.078818 6.631675 44 H 7.964996 5.999107 6.591416 4.682885 3.127576 45 H 4.423838 8.706747 12.639709 6.987915 8.074238 46 H 4.905129 7.435403 10.098993 3.924576 6.123315 47 H 6.774303 10.870444 14.500233 8.468492 9.802999 48 H 7.116541 9.901811 12.364753 6.203266 8.291375 6 7 8 9 10 6 N 0.000000 7 N 5.225871 0.000000 8 N 7.050950 2.253730 0.000000 9 N 7.614985 10.962652 13.054556 0.000000 10 C 3.213158 2.969873 4.411991 10.375833 0.000000 11 C 2.488391 4.469017 5.834480 10.047301 1.555552 12 C 3.592375 2.427822 3.601622 10.462389 1.547728 13 C 4.647823 3.293978 4.151087 11.798476 1.531824 14 C 2.992653 5.403294 6.895947 10.063507 2.546875 15 C 1.296412 4.946100 6.476978 8.869557 2.534520 16 C 5.515012 4.082968 4.243971 12.912428 2.561572 17 C 5.450018 3.618416 4.524841 12.160286 2.551367 18 C 1.380677 6.099508 7.854555 6.862603 4.405373 19 C 6.840353 4.972976 4.703168 14.202085 3.854631 20 C 6.787286 4.587317 4.959251 13.510432 3.842505 21 C 6.102750 2.198893 1.322927 12.521080 3.526193 22 C 2.315838 6.493856 7.949711 7.761663 4.760352 23 C 7.360943 5.157717 5.021943 14.446151 4.320736 24 C 2.460718 6.876594 8.793712 5.387719 5.527518 25 C 6.533274 1.321987 1.355548 12.115348 4.072718 26 C 3.739932 8.074397 9.904396 4.831552 6.815883 27 C 2.842292 6.701422 8.799341 4.832192 5.590209 28 C 4.878184 8.967306 10.885936 3.509129 7.921994 29 C 4.226588 7.749138 9.887637 3.508719 6.891343 30 C 5.071182 8.820873 10.877340 2.595981 7.953427 31 C 6.475106 9.980648 12.062882 1.158064 9.283655 32 H 3.328745 4.933563 5.913543 10.941459 2.140781 33 H 3.036747 2.721235 4.204782 9.492204 2.159783 34 H 3.998565 3.302576 3.914425 11.070235 2.200621 35 H 2.752497 5.337573 7.093752 9.273296 2.810083 36 H 4.032742 5.492430 6.787042 11.026181 2.769337 37 H 3.215046 6.409247 7.848696 10.085239 3.494374 38 H 3.798845 2.054860 4.152325 9.743695 1.936768 39 H 5.212548 3.575183 4.906211 11.446204 2.725264 40 H 7.583431 5.776997 5.185597 15.052834 4.715123 41 H 7.523157 5.201529 5.603427 13.908905 4.717988 42 H 6.402563 3.226334 2.155260 13.076959 3.916693 43 H 3.358764 7.324512 8.677472 7.724781 5.770810 44 H 7.266225 2.101917 2.151048 12.364392 4.910837 45 H 4.092556 8.464868 10.137018 5.635982 7.100536 46 H 2.470150 5.936502 8.096235 5.651319 4.807407 47 H 5.842884 9.924033 11.780543 3.489069 8.902935 48 H 4.861866 7.897970 10.099291 3.487736 7.225992 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059518 0.000000 15 C 1.507560 2.889851 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839913 4.494280 17 C 3.548892 3.660676 1.395495 3.583532 4.888895 18 C 3.671030 4.426061 5.880671 4.269966 2.216375 19 C 4.441250 4.372684 2.449622 4.853327 5.829661 20 C 4.723398 4.816132 2.436818 4.643009 6.145140 21 C 4.797948 2.527898 3.431198 6.002862 5.394391 22 C 3.914093 4.506861 6.162547 4.777025 2.434704 23 C 5.056935 5.074038 2.788912 5.161396 6.512907 24 C 4.940221 5.573958 7.020009 5.312587 3.585403 25 C 5.598250 3.473945 4.010395 6.516031 6.180356 26 C 6.159370 6.719164 8.317392 6.569540 4.720259 27 C 5.225683 5.826487 7.025369 5.365166 4.128034 28 C 7.354584 7.858954 9.422860 7.643890 5.971497 29 C 6.589087 7.108305 8.299655 6.632255 5.513673 30 C 7.537821 8.027492 9.414129 7.669849 6.301561 31 C 8.921742 9.365525 10.722729 8.981868 7.721683 32 H 1.094982 2.806176 2.643841 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190198 2.642764 34 H 2.721738 1.089870 2.897504 4.203615 3.034235 35 H 2.160695 4.172800 3.509398 1.090494 2.738304 36 H 2.170084 4.239827 2.690726 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722319 38 H 3.227618 2.450270 2.685506 3.766773 3.750387 39 H 3.735664 3.917090 2.133652 3.578349 4.908651 40 H 5.159247 5.044453 3.426079 5.644759 6.480119 41 H 5.604432 5.735431 3.423563 5.339636 6.999261 42 H 4.942141 2.860751 3.752309 6.229778 5.529367 43 H 4.948824 5.364558 7.159265 5.825706 3.494257 44 H 6.457684 4.457045 4.797591 7.243218 7.037840 45 H 6.334144 6.888924 8.583814 6.863551 4.839079 46 H 4.581588 5.217722 6.174380 4.623758 3.728515 47 H 8.291666 8.766797 10.410593 8.612600 6.866388 48 H 7.060901 7.545605 8.550997 6.972919 6.151537 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634779 6.767559 0.000000 19 C 1.383907 2.789598 7.992096 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402610 4.184869 6.871071 4.129563 4.804640 22 C 6.652761 7.247263 1.368387 8.008427 8.521726 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911405 7.745876 1.475047 9.258591 9.117030 25 C 4.534743 4.152858 7.385248 5.131162 4.785211 26 C 9.126270 9.106666 2.508023 10.487708 10.473750 27 C 8.100007 7.516487 2.484481 9.396005 8.888725 28 C 10.322353 10.101155 3.778897 11.675171 11.479564 29 C 9.423543 8.688061 3.763898 10.701168 10.047567 30 C 10.454793 9.913674 4.266648 11.771447 11.286291 31 C 11.808804 11.139386 5.704548 13.109991 12.500605 32 H 2.766071 3.847356 4.314957 3.986230 4.812345 33 H 4.123164 4.470967 3.661016 5.449162 5.722547 34 H 2.941937 4.209914 4.682387 4.229709 5.209677 35 H 4.550435 3.773949 4.072069 5.566404 4.932708 36 H 3.379816 2.959407 5.335497 4.154869 3.803473 37 H 4.573620 4.590052 4.289795 5.531357 5.540832 38 H 3.962456 2.850669 4.918424 5.012229 4.164727 39 H 3.355144 1.083636 6.547202 3.873198 2.148269 40 H 2.153577 3.872235 8.656950 1.082684 3.413447 41 H 3.839270 2.167378 8.869558 3.400619 1.083205 42 H 3.336165 4.693480 7.096392 3.998042 5.204711 43 H 7.568388 8.282367 2.213757 8.915570 9.545276 44 H 5.408973 4.672099 8.125675 5.877825 5.187695 45 H 9.249611 9.498266 2.735424 10.614458 10.840280 46 H 7.331497 6.551535 2.673655 8.582533 7.912737 47 H 11.258281 11.134499 4.655108 12.620061 12.511611 48 H 9.762773 8.771991 4.633949 10.984678 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838801 0.000000 23 C 4.756404 8.826556 0.000000 24 C 7.935958 2.536605 9.768553 0.000000 25 C 2.091640 7.702880 5.217588 8.163988 0.000000 26 C 9.019675 3.022342 11.072352 1.401398 9.329311 27 C 8.102148 3.766826 9.714421 1.400883 7.982171 28 C 10.096260 4.404156 12.175175 2.421991 10.203787 29 C 9.283142 4.948120 10.949264 2.422092 8.983858 30 C 10.214356 5.202871 12.118760 2.791739 10.045967 31 C 11.476824 6.616590 13.395767 4.229655 11.165091 32 H 4.769651 4.230353 4.839218 5.697246 5.924820 33 H 3.245559 3.817830 6.101950 4.694160 3.888759 34 H 2.642639 4.446226 5.187800 5.973794 4.134748 35 H 6.321474 4.870489 5.692975 4.864241 6.511044 36 H 5.984261 5.798384 4.301787 6.375712 6.461946 37 H 6.875034 4.677478 5.930375 5.330662 7.535834 38 H 3.770726 5.622576 5.056355 5.623919 3.250711 39 H 4.679927 7.217285 3.372181 7.354281 4.237067 40 H 4.581957 8.525224 2.163095 9.987337 5.830076 41 H 5.641226 9.388980 2.141594 9.781060 5.299123 42 H 1.081186 6.863232 4.882270 8.275317 3.152559 43 H 7.558668 1.079931 9.797253 2.941657 8.489015 44 H 3.136003 8.552055 5.751029 8.775855 1.080514 45 H 9.163930 2.726659 11.317428 2.162043 9.695454 46 H 7.456974 4.031373 8.803721 2.146765 7.220623 47 H 10.970557 5.067836 13.169763 3.406303 11.140414 48 H 9.612501 5.890384 11.101023 3.406751 9.088302 26 27 28 29 30 26 C 0.000000 27 C 2.416595 0.000000 28 C 1.385763 2.791393 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805405 6.152862 8.075664 7.531888 8.391886 33 H 5.793994 4.973978 6.893730 6.218387 7.075071 34 H 7.004487 6.441755 8.237039 7.763104 8.570176 35 H 6.184676 4.663388 7.125227 5.846797 6.979264 36 H 7.651393 6.350145 8.709217 7.585788 8.679483 37 H 6.461312 5.534647 7.555009 6.775427 7.690683 38 H 6.962734 5.268591 7.825786 6.358708 7.562011 39 H 8.745077 6.945769 9.631637 8.025415 9.311111 40 H 11.158247 10.231450 12.394073 11.563449 12.578616 41 H 11.162334 9.422298 12.094423 10.502077 11.793536 42 H 9.289281 8.602799 10.445448 9.838455 10.693809 43 H 2.915840 4.304318 4.246508 5.302447 5.276723 44 H 9.947910 8.450050 10.721587 9.342818 10.443852 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874848 2.148323 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400769 3.328661 0.000000 34 H 9.948908 2.561729 1.782501 0.000000 35 H 8.227845 3.061641 4.270742 4.700124 0.000000 36 H 9.964106 2.502124 4.748382 4.521424 1.777446 37 H 9.003284 2.487970 4.909417 4.831389 1.774742 38 H 8.742577 4.038742 2.568720 3.507329 3.451256 39 H 10.468106 4.301944 4.513873 4.670641 3.444754 40 H 13.943654 4.520842 6.127500 4.696106 6.452392 41 H 12.943716 5.786629 6.577093 6.217060 5.484001 42 H 12.002955 4.678392 3.636197 2.534513 6.707325 43 H 6.618752 5.166375 4.632647 5.208063 5.933090 44 H 11.474894 6.864970 4.778419 5.186551 7.124939 45 H 4.587306 6.825583 5.997951 7.008205 6.640061 46 H 4.600529 5.593219 4.470793 5.942088 3.823064 47 H 2.674481 8.950897 7.788165 9.076928 8.139927 48 H 2.673190 8.068400 6.704274 8.303074 6.075155 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964523 4.801578 0.000000 39 H 3.097195 4.633675 2.389008 0.000000 40 H 4.973726 6.199901 5.988071 4.955817 0.000000 41 H 4.461140 6.230687 4.723860 2.501634 4.297755 42 H 6.204802 6.991369 4.582098 5.345891 4.213217 43 H 6.842569 5.654550 6.600936 8.272244 9.366262 44 H 7.148836 8.296943 3.767694 4.597789 6.605415 45 H 7.950990 6.661041 7.482523 9.248841 11.197189 46 H 5.534289 4.945495 4.347585 5.923999 9.469599 47 H 9.689408 8.460483 8.859933 10.691193 13.301843 48 H 7.841401 7.199187 6.451433 8.004086 11.903500 41 42 43 44 45 41 H 0.000000 42 H 6.127482 0.000000 43 H 10.431397 7.514594 0.000000 44 H 5.501817 4.169017 9.341504 0.000000 45 H 11.600511 9.311816 2.266670 10.393361 0.000000 46 H 8.400490 8.024947 4.774336 7.656859 4.295508 47 H 13.147525 11.272958 4.702316 11.668728 2.461122 48 H 10.446432 10.258273 6.322342 9.332796 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617291 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911797145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3412 3135. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000675 -0.000002890 -0.000002021 2 9 0.000000537 -0.000002437 -0.000000128 3 9 -0.000000327 0.000001282 0.000000713 4 8 -0.000000241 0.000001464 0.000000653 5 7 -0.000000009 -0.000001202 0.000003071 6 7 0.000000101 0.000000046 -0.000001509 7 7 -0.000000308 0.000000174 0.000003918 8 7 -0.000000143 -0.000001380 0.000005193 9 7 -0.000000509 0.000002740 -0.000001234 10 6 0.000000002 0.000000021 0.000000316 11 6 0.000000176 -0.000000377 -0.000001491 12 6 0.000000282 -0.000001415 0.000001523 13 6 -0.000000170 0.000000345 0.000000325 14 6 -0.000000049 0.000000918 -0.000002787 15 6 0.000000405 -0.000001349 -0.000001678 16 6 0.000000151 -0.000000856 0.000000270 17 6 -0.000000471 0.000001914 0.000000684 18 6 0.000000284 -0.000001050 -0.000001754 19 6 0.000000124 -0.000000607 0.000000294 20 6 -0.000000556 0.000002253 0.000000822 21 6 0.000000289 -0.000001963 0.000004065 22 6 0.000000789 -0.000002993 -0.000001969 23 6 -0.000000223 0.000000979 0.000000593 24 6 0.000000137 -0.000000282 -0.000001632 25 6 -0.000000280 0.000000254 0.000005433 26 6 0.000000453 -0.000001097 -0.000002069 27 6 -0.000000198 0.000001328 -0.000001204 28 6 0.000000133 -0.000000337 -0.000001917 29 6 -0.000000337 0.000002060 -0.000000936 30 6 -0.000000134 0.000001305 -0.000001516 31 6 -0.000000480 0.000002067 -0.000001234 32 1 0.000000413 -0.000001377 -0.000001859 33 1 0.000000241 -0.000001472 0.000001616 34 1 0.000000491 -0.000002614 0.000001031 35 1 -0.000000282 0.000002007 -0.000002383 36 1 -0.000000147 0.000001476 -0.000002676 37 1 0.000000090 0.000000663 -0.000004012 38 1 -0.000000500 0.000001543 0.000001895 39 1 -0.000000658 0.000002927 0.000000890 40 1 0.000000336 -0.000001602 0.000000155 41 1 -0.000000814 0.000003485 0.000001054 42 1 0.000000427 -0.000003143 0.000003484 43 1 0.000000939 -0.000003774 -0.000002097 44 1 -0.000000605 0.000001026 0.000006247 45 1 0.000000670 -0.000002360 -0.000002469 46 1 -0.000000350 0.000001932 -0.000000794 47 1 0.000000345 -0.000000981 -0.000002267 48 1 -0.000000697 0.000003350 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000048 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= 1.73D-11 DEPred=-3.03D-11 R=-5.70D-01 Trust test=-5.70D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00268 0.00324 0.00455 0.00538 Eigenvalues --- 0.00763 0.00938 0.01285 0.01429 0.01476 Eigenvalues --- 0.01542 0.01803 0.01921 0.02086 0.02099 Eigenvalues --- 0.02148 0.02150 0.02173 0.02182 0.02187 Eigenvalues --- 0.02193 0.02198 0.02210 0.02215 0.02237 Eigenvalues --- 0.02245 0.02260 0.02273 0.02282 0.02300 Eigenvalues --- 0.02478 0.02503 0.02526 0.02808 0.04045 Eigenvalues --- 0.04874 0.05120 0.05249 0.05642 0.05673 Eigenvalues --- 0.05714 0.05812 0.06711 0.07055 0.07123 Eigenvalues --- 0.07719 0.08489 0.08636 0.09216 0.12415 Eigenvalues --- 0.14527 0.14990 0.15918 0.15949 0.15991 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16018 0.16028 0.16107 0.16307 0.17159 Eigenvalues --- 0.17431 0.19449 0.20306 0.20818 0.22065 Eigenvalues --- 0.22495 0.22735 0.23378 0.23915 0.24074 Eigenvalues --- 0.24321 0.24354 0.24894 0.24962 0.25002 Eigenvalues --- 0.25320 0.25568 0.25981 0.26591 0.27701 Eigenvalues --- 0.28337 0.28710 0.29476 0.30624 0.31461 Eigenvalues --- 0.32586 0.33689 0.33897 0.34256 0.34540 Eigenvalues --- 0.34570 0.34577 0.34703 0.34911 0.35130 Eigenvalues --- 0.35476 0.35489 0.35562 0.35589 0.35650 Eigenvalues --- 0.35656 0.35729 0.35894 0.36121 0.36382 Eigenvalues --- 0.37113 0.39657 0.40673 0.41930 0.42617 Eigenvalues --- 0.42941 0.43394 0.44232 0.45853 0.46075 Eigenvalues --- 0.46751 0.46899 0.47303 0.47538 0.47635 Eigenvalues --- 0.48034 0.49194 0.49778 0.50401 0.52489 Eigenvalues --- 0.53002 0.53381 0.54820 0.56678 0.60624 Eigenvalues --- 0.65219 0.65837 1.29937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.37186017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50567 0.49433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07691 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12665 0.00000 0.00000 0.00000 0.00001 3.12666 D5 -2.90086 0.00000 -0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82200 -0.00000 -0.00000 -0.00000 -0.00000 -0.82200 D7 1.30000 -0.00000 -0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 -0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 0.00000 -0.00000 -1.01976 D11 1.05770 -0.00000 -0.00000 0.00000 0.00000 1.05770 D12 3.12696 0.00000 -0.00000 0.00000 0.00000 3.12696 D13 1.96670 -0.00000 -0.00000 0.00000 0.00000 1.96670 D14 -2.23902 -0.00000 -0.00000 0.00000 0.00000 -2.23902 D15 -0.16976 0.00000 -0.00000 0.00000 0.00000 -0.16976 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 -0.00000 -0.00000 -3.01911 D19 0.12975 -0.00000 0.00000 -0.00000 -0.00000 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 -0.00000 0.00000 -0.00000 1.22383 D32 -3.00988 -0.00000 -0.00000 0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00000 0.00000 -0.00000 -2.99580 D34 -0.84226 -0.00000 -0.00000 0.00000 -0.00000 -0.84226 D35 1.20722 -0.00000 -0.00000 0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 0.00000 -0.00000 1.16423 D37 -2.96541 0.00000 -0.00000 0.00000 -0.00000 -2.96541 D38 -0.91594 -0.00000 -0.00000 0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18183 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 -0.00000 -0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 -0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 -0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 -0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 0.00000 -1.03935 D63 1.86190 -0.00000 -0.00001 0.00000 -0.00001 1.86189 D64 -1.28325 -0.00000 -0.00000 0.00000 -0.00000 -1.28325 D65 -2.25643 -0.00000 -0.00001 0.00000 -0.00001 -2.25644 D66 0.88160 0.00000 -0.00000 0.00000 -0.00000 0.88160 D67 -0.17299 -0.00000 -0.00001 0.00000 -0.00001 -0.17299 D68 2.96505 0.00000 -0.00000 0.00000 -0.00000 2.96505 D69 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 -0.00000 0.00000 -0.00000 0.00000 3.13892 D88 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95740 -0.00000 -0.00004 -0.00000 -0.00004 -2.95745 D90 0.18425 -0.00000 -0.00004 -0.00000 -0.00005 0.18421 D91 0.19228 -0.00000 -0.00005 -0.00000 -0.00005 0.19224 D92 -2.94925 -0.00000 -0.00005 -0.00000 -0.00005 -2.94930 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02097 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12444 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.370550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549779 2.613158 2 9 0 -3.555804 -0.925763 1.739890 3 9 0 -6.938358 -0.987071 -1.492541 4 8 0 -0.783354 0.307700 -1.220977 5 7 0 -2.204879 2.004746 0.785043 6 7 0 1.569471 -1.036505 0.238550 7 7 0 -1.995502 2.742853 -0.324622 8 7 0 -3.831047 3.466085 0.764876 9 7 0 8.697600 0.778812 -1.731827 10 6 0 -1.506804 -0.179106 -0.116117 11 6 0 -0.867426 -1.537320 0.291550 12 6 0 -1.388667 0.834272 1.047744 13 6 0 -2.976218 -0.397401 -0.489823 14 6 0 -0.783729 -2.490956 -0.902938 15 6 0 0.499031 -1.348836 0.899831 16 6 0 -3.934696 -0.765123 0.452721 17 6 0 -3.419996 -0.236726 -1.803082 18 6 0 2.669531 -0.932284 1.066362 19 6 0 -5.270006 -0.969412 0.152037 20 6 0 -4.751637 -0.432648 -2.158574 21 6 0 -3.307926 2.438381 1.413184 22 6 0 2.416822 -1.173174 2.389462 23 6 0 -5.651481 -0.795732 -1.169769 24 6 0 3.974361 -0.574137 0.479070 25 6 0 -2.994489 3.608084 -0.292252 26 6 0 5.158475 -0.666146 1.222929 27 6 0 4.034970 -0.132564 -0.849016 28 6 0 6.375835 -0.317029 0.660354 29 6 0 5.247853 0.217564 -1.423023 30 6 0 6.421630 0.126977 -0.666845 31 6 0 7.682347 0.488022 -1.256627 32 1 0 -1.519063 -1.968850 1.058451 33 1 0 -0.344493 1.144789 1.133283 34 1 0 -1.720149 0.407376 1.994156 35 1 0 -0.125942 -2.073318 -1.665874 36 1 0 -1.773979 -2.651245 -1.335287 37 1 0 -0.383426 -3.454996 -0.582188 38 1 0 -1.027227 1.242313 -1.341124 39 1 0 -2.694803 0.040862 -2.558930 40 1 0 -5.980315 -1.250616 0.919233 41 1 0 -5.092963 -0.308937 -3.179125 42 1 0 -3.676117 1.985253 2.323170 43 1 0 3.096203 -1.142916 3.228376 44 1 0 -3.115917 4.364872 -1.053855 45 1 0 5.135636 -1.024123 2.246380 46 1 0 3.118254 -0.065444 -1.422748 47 1 0 7.289911 -0.391440 1.238447 48 1 0 5.291600 0.561450 -2.450312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445789 0.000000 3 F 8.741551 4.679107 0.000000 4 O 4.530792 4.239651 6.295574 0.000000 5 N 4.975756 3.365206 6.045178 2.987443 0.000000 6 N 2.561234 5.341790 8.682296 3.077806 4.877866 7 N 5.885716 4.489488 6.301444 2.864040 1.349073 8 N 7.045480 4.507188 5.880639 4.817410 2.186399 9 N 9.345098 12.849292 15.737178 9.506388 11.256180 10 C 3.802525 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114333 6.351533 2.387238 3.818186 12 C 3.569938 2.876329 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953120 4.137483 6.363078 2.816669 5.008022 15 C 1.744472 4.162496 7.821066 2.981014 4.309387 16 C 5.225808 1.351358 3.585428 3.726013 3.282511 17 C 6.219884 3.611906 3.610861 2.754474 3.633056 18 C 2.534955 6.261667 9.942963 4.323412 5.697820 19 C 6.537323 2.337022 2.342722 4.862739 4.317559 20 C 7.374198 4.107457 2.352176 4.144209 4.592575 21 C 5.820739 3.389048 5.775551 4.225170 1.341384 22 C 1.715217 6.012938 10.130349 5.046720 5.833820 23 C 7.481091 3.588159 1.340464 4.991878 4.852116 24 C 3.980967 7.643081 11.097081 5.128709 6.702780 25 C 7.009261 5.000045 6.173350 4.079729 2.086802 26 C 4.698244 8.733458 12.402021 6.498183 7.845023 27 C 4.972981 8.059246 11.025345 4.852673 6.795142 28 C 6.073532 10.008666 13.503764 7.428571 8.890154 29 C 6.290368 9.424203 12.245804 6.035264 7.975763 30 C 6.755827 10.317452 13.431759 7.228521 8.947103 31 C 8.189493 11.716396 14.696821 8.467696 10.209119 32 H 2.789254 2.387614 6.069613 3.304503 4.041603 33 H 3.266080 3.868807 7.410724 2.536899 2.078901 34 H 3.218264 2.282879 6.428938 3.350314 2.061191 35 H 4.400729 4.967904 6.900651 2.509855 5.192261 36 H 4.818381 3.950810 5.428169 3.122461 5.134172 37 H 3.891534 4.674724 7.063039 3.837431 5.915724 38 H 5.159542 4.537279 6.319379 0.973350 2.547303 39 H 6.419174 4.489492 4.494617 2.348395 3.908839 40 H 6.954871 2.580167 2.608440 5.832431 4.986913 41 H 8.326441 5.190380 2.590350 4.773606 5.422987 42 H 5.678573 2.971314 5.834087 4.872703 2.128557 43 H 2.451322 6.819966 11.090706 6.078815 6.631676 44 H 7.964987 5.999110 6.591418 4.682886 3.127576 45 H 4.423837 8.706741 12.639709 6.987901 8.074201 46 H 4.905132 7.435420 10.098995 3.924601 6.123379 47 H 6.774302 10.870440 14.500231 8.468481 9.802975 48 H 7.116544 9.901825 12.364753 6.203283 8.291430 6 7 8 9 10 6 N 0.000000 7 N 5.225872 0.000000 8 N 7.050952 2.253730 0.000000 9 N 7.614985 10.962669 13.054576 0.000000 10 C 3.213159 2.969873 4.411992 10.375837 0.000000 11 C 2.488391 4.469016 5.834479 10.047300 1.555552 12 C 3.592378 2.427822 3.601622 10.462402 1.547728 13 C 4.647824 3.293978 4.151087 11.798477 1.531824 14 C 2.992652 5.403295 6.895947 10.063500 2.546876 15 C 1.296412 4.946099 6.476978 8.869557 2.534520 16 C 5.515013 4.082969 4.243973 12.912431 2.561572 17 C 5.450017 3.618414 4.524840 12.160285 2.551367 18 C 1.380676 6.099508 7.854556 6.862603 4.405373 19 C 6.840353 4.972977 4.703170 14.202086 3.854631 20 C 6.787285 4.587315 4.959250 13.510430 3.842506 21 C 6.102753 2.198893 1.322927 12.521098 3.526193 22 C 2.315838 6.493853 7.949709 7.761665 4.760351 23 C 7.360943 5.157717 5.021943 14.446149 4.320736 24 C 2.460718 6.876598 8.793718 5.387719 5.527520 25 C 6.533276 1.321987 1.355548 12.115366 4.072719 26 C 3.739935 8.074377 9.904375 4.831552 6.815878 27 C 2.842287 6.701463 8.799383 4.832192 5.590221 28 C 4.878186 8.967292 10.885922 3.509130 7.921990 29 C 4.226584 7.749178 9.887680 3.508719 6.891353 30 C 5.071182 8.820886 10.877355 2.595980 7.953431 31 C 6.475106 9.980664 12.062901 1.158064 9.283659 32 H 3.328745 4.933562 5.913542 10.941458 2.140781 33 H 3.036750 2.721236 4.204782 9.492220 2.159784 34 H 3.998568 3.302576 3.914425 11.070249 2.200621 35 H 2.752496 5.337575 7.093753 9.273289 2.810083 36 H 4.032741 5.492432 6.787042 11.026173 2.769337 37 H 3.215045 6.409248 7.848696 10.085229 3.494375 38 H 3.798845 2.054860 4.152325 9.743703 1.936768 39 H 5.212547 3.575179 4.906209 11.446201 2.725264 40 H 7.583432 5.776998 5.185600 15.052836 4.715123 41 H 7.523157 5.201527 5.603425 13.908900 4.717988 42 H 6.402566 3.226334 2.155260 13.076979 3.916694 43 H 3.358764 7.324511 8.677472 7.724785 5.770809 44 H 7.266226 2.101917 2.151048 12.364411 4.910838 45 H 4.092563 8.464827 10.136973 5.635982 7.100525 46 H 2.470142 5.936573 8.096306 5.651319 4.807428 47 H 5.842888 9.924004 11.780512 3.489069 8.902928 48 H 4.861860 7.898033 10.099357 3.487736 7.226008 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059517 0.000000 15 C 1.507560 2.889851 3.861828 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839909 4.494281 17 C 3.548894 3.660675 1.395495 3.583534 4.888896 18 C 3.671031 4.426063 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853324 5.829661 20 C 4.723399 4.816132 2.436818 4.643010 6.145140 21 C 4.797947 2.527898 3.431198 6.002862 5.394391 22 C 3.914093 4.506861 6.162547 4.777026 2.434704 23 C 5.056935 5.074038 2.788912 5.161395 6.512908 24 C 4.940221 5.573964 7.020010 5.312585 3.585403 25 C 5.598251 3.473945 4.010396 6.516033 6.180356 26 C 6.159374 6.719152 8.317389 6.569553 4.720262 27 C 5.225678 5.826518 7.025376 5.365145 4.128032 28 C 7.354587 7.858947 9.422858 7.643899 5.971498 29 C 6.589083 7.108334 8.299662 6.632236 5.513671 30 C 7.537821 8.027504 9.414130 7.669844 6.301561 31 C 8.921741 9.365538 10.722731 8.981862 7.721683 32 H 1.094982 2.806173 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642763 34 H 2.721737 1.089870 2.897504 4.203614 3.034236 35 H 2.160695 4.172802 3.509397 1.090494 2.738304 36 H 2.170084 4.239826 2.690725 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722319 38 H 3.227618 2.450271 2.685506 3.766775 3.750386 39 H 3.735666 3.917089 2.133652 3.578354 4.908652 40 H 5.159246 5.044453 3.426079 5.644755 6.480119 41 H 5.604434 5.735430 3.423563 5.339638 6.999262 42 H 4.942140 2.860751 3.752310 6.229777 5.529367 43 H 4.948824 5.364558 7.159266 5.825705 3.494257 44 H 6.457685 4.457045 4.797592 7.243221 7.037840 45 H 6.334152 6.888896 8.583808 6.863577 4.839085 46 H 4.581580 5.217772 6.174393 4.623719 3.728511 47 H 8.291670 8.766781 10.410588 8.612616 6.866390 48 H 7.060895 7.545647 8.551007 6.972888 6.151533 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634780 6.767559 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402612 4.184868 6.871074 4.129565 4.804639 22 C 6.652763 7.247263 1.368387 8.008428 8.521726 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911407 7.745876 1.475047 9.258592 9.117029 25 C 4.534745 4.152858 7.385249 5.131164 4.785211 26 C 9.126268 9.106663 2.508024 10.487707 10.473747 27 C 8.100014 7.516490 2.484482 9.396010 8.888726 28 C 10.322351 10.101152 3.778898 11.675170 11.479562 29 C 9.423550 8.688063 3.763899 10.701173 10.047567 30 C 10.454796 9.913674 4.266648 11.771448 11.286289 31 C 11.808807 11.139385 5.704548 13.109992 12.500603 32 H 2.766071 3.847359 4.314957 3.986231 4.812348 33 H 4.123164 4.470967 3.661018 5.449162 5.722547 34 H 2.941937 4.209913 4.682391 4.229709 5.209676 35 H 4.550432 3.773949 4.072068 5.566400 4.932708 36 H 3.379812 2.959410 5.335497 4.154865 3.803475 37 H 4.573616 4.590055 4.289795 5.531354 5.540834 38 H 3.962456 2.850668 4.918423 5.012229 4.164726 39 H 3.355144 1.083636 6.547201 3.873198 2.148269 40 H 2.153577 3.872235 8.656952 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336167 4.693479 7.096396 3.998043 5.204711 43 H 7.568390 8.282367 2.213757 8.915572 9.545276 44 H 5.408976 4.672099 8.125674 5.877828 5.187695 45 H 9.249606 9.498262 2.735425 10.614455 10.840278 46 H 7.331509 6.551542 2.673655 8.582541 7.912740 47 H 11.258277 11.134493 4.655108 12.620058 12.511607 48 H 9.762783 8.771995 4.633949 10.984684 10.096531 21 22 23 24 25 21 C 0.000000 22 C 6.838800 0.000000 23 C 4.756404 8.826557 0.000000 24 C 7.935965 2.536606 9.768553 0.000000 25 C 2.091640 7.702877 5.217590 8.163993 0.000000 26 C 9.019657 3.022339 11.072350 1.401398 9.329289 27 C 8.102186 3.766831 9.714423 1.400883 7.982214 28 C 10.096249 4.404155 12.175173 2.421991 10.203771 29 C 9.283181 4.948124 10.949265 2.422092 8.983901 30 C 10.214370 5.202873 12.118760 2.791739 10.045981 31 C 11.476841 6.616592 13.395766 4.229655 11.165108 32 H 4.769649 4.230353 4.839220 5.697246 5.924819 33 H 3.245559 3.817827 6.101950 4.694167 3.888759 34 H 2.642639 4.446228 5.187799 5.973802 4.134748 35 H 6.321475 4.870489 5.692972 4.864238 6.511047 36 H 5.984260 5.798384 4.301785 6.375710 6.461948 37 H 6.875034 4.677479 5.930374 5.330659 7.535835 38 H 3.770726 5.622573 5.056354 5.623920 3.250712 39 H 4.679925 7.217284 3.372181 7.354279 4.237064 40 H 4.581959 8.525226 2.163095 9.987339 5.830079 41 H 5.641225 9.388980 2.141594 9.781058 5.299122 42 H 1.081186 6.863233 4.882270 8.275325 3.152559 43 H 7.558669 1.079931 9.797255 2.941659 8.489014 44 H 3.136003 8.552052 5.751031 8.775859 1.080514 45 H 9.163890 2.726653 11.317426 2.162043 9.695408 46 H 7.457039 4.031379 8.803725 2.146765 7.220696 47 H 10.970531 5.067833 13.169760 3.406303 11.140382 48 H 9.612560 5.890389 11.101025 3.406751 9.088370 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805409 6.152858 8.075667 7.531884 8.391885 33 H 5.793978 4.974017 6.893721 6.218423 7.075085 34 H 7.004478 6.441783 8.237035 7.763131 8.570188 35 H 6.184688 4.663364 7.125236 5.846776 6.979259 36 H 7.651405 6.350126 8.709225 7.585769 8.679478 37 H 6.461331 5.534616 7.555022 6.775398 7.690676 38 H 6.962721 5.268614 7.825777 6.358730 7.562017 39 H 8.745072 6.945771 9.631632 8.025416 9.311109 40 H 11.158247 10.231455 12.394073 11.563454 12.578619 41 H 11.162332 9.422297 12.094420 10.502075 11.793533 42 H 9.289266 8.602836 10.445439 9.838492 10.693824 43 H 2.915835 4.304326 4.246506 5.302454 5.276727 44 H 9.947886 8.450093 10.721569 9.342863 10.443866 45 H 1.084491 3.404089 2.133905 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400785 3.328658 0.000000 34 H 9.948921 2.561724 1.782501 0.000000 35 H 8.227838 3.061641 4.270745 4.700124 0.000000 36 H 9.964099 2.502124 4.748383 4.521422 1.777446 37 H 9.003275 2.487970 4.909417 4.831386 1.774742 38 H 8.742584 4.038741 2.568721 3.507329 3.451259 39 H 10.468103 4.301947 4.513873 4.670640 3.444757 40 H 13.943656 4.520842 6.127501 4.696106 6.452387 41 H 12.943712 5.786633 6.577093 6.217059 5.484001 42 H 12.002972 4.678389 3.636196 2.534513 6.707326 43 H 6.618756 5.166374 4.632645 5.208066 5.933090 44 H 11.474911 6.864969 4.778419 5.186551 7.124942 45 H 4.587306 6.825592 5.997915 7.008181 6.640086 46 H 4.600529 5.593211 4.470859 5.942132 3.823019 47 H 2.674482 8.950901 7.788144 9.076915 8.139942 48 H 2.673190 8.068393 6.704326 8.303112 6.075121 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964526 4.801580 0.000000 39 H 3.097202 4.633680 2.389005 0.000000 40 H 4.973719 6.199896 5.988071 4.955817 0.000000 41 H 4.461144 6.230690 4.723858 2.501634 4.297755 42 H 6.204801 6.991368 4.582099 5.345889 4.213219 43 H 6.842569 5.654550 6.600934 8.272243 9.366265 44 H 7.148839 8.296945 3.767694 4.597787 6.605419 45 H 7.951015 6.661080 7.482500 9.248836 11.197187 46 H 5.534253 4.945439 4.347631 5.924005 9.469607 47 H 9.689423 8.460507 8.859916 10.691186 13.301841 48 H 7.841371 7.199142 6.451468 8.004089 11.903507 41 42 43 44 45 41 H 0.000000 42 H 6.127480 0.000000 43 H 10.431397 7.514596 0.000000 44 H 5.501816 4.169017 9.341502 0.000000 45 H 11.600510 9.311779 2.266653 10.393312 0.000000 46 H 8.400490 8.025006 4.774347 7.656935 4.295509 47 H 13.147521 11.272935 4.702310 11.668693 2.461121 48 H 10.446430 10.258328 6.322352 9.332869 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5910039335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000848 -0.000003283 -0.000001958 2 9 0.000000512 -0.000002420 -0.000000102 3 9 -0.000000341 0.000001275 0.000000702 4 8 -0.000000342 0.000001440 0.000000687 5 7 0.000000062 -0.000001134 0.000003120 6 7 0.000000214 -0.000000239 -0.000001586 7 7 -0.000000268 0.000000234 0.000004098 8 7 -0.000000047 -0.000001175 0.000005377 9 7 -0.000000534 0.000002743 -0.000001207 10 6 -0.000000084 -0.000000004 0.000000256 11 6 0.000000147 -0.000000441 -0.000001563 12 6 0.000000193 -0.000001342 0.000001491 13 6 -0.000000141 0.000000328 0.000000398 14 6 -0.000000050 0.000001019 -0.000002712 15 6 0.000000322 -0.000000987 -0.000001685 16 6 0.000000229 -0.000000847 0.000000118 17 6 -0.000000404 0.000001913 0.000000790 18 6 0.000000340 -0.000001179 -0.000001699 19 6 0.000000137 -0.000000607 0.000000336 20 6 -0.000000513 0.000002270 0.000000789 21 6 0.000000220 -0.000002081 0.000003909 22 6 0.000000693 -0.000002655 -0.000001998 23 6 -0.000000266 0.000000979 0.000000631 24 6 0.000000157 -0.000000317 -0.000001646 25 6 -0.000000401 0.000000067 0.000005206 26 6 0.000000339 -0.000001124 -0.000002088 27 6 -0.000000212 0.000001309 -0.000001072 28 6 0.000000194 -0.000000387 -0.000001868 29 6 -0.000000497 0.000002125 -0.000001049 30 6 -0.000000273 0.000001238 -0.000001352 31 6 -0.000000183 0.000002142 -0.000001398 32 1 0.000000431 -0.000001422 -0.000001901 33 1 0.000000209 -0.000001444 0.000001595 34 1 0.000000494 -0.000002590 0.000001059 35 1 -0.000000276 0.000002010 -0.000002399 36 1 -0.000000150 0.000001482 -0.000002668 37 1 0.000000105 0.000000655 -0.000004014 38 1 -0.000000448 0.000001524 0.000001886 39 1 -0.000000681 0.000002901 0.000000856 40 1 0.000000324 -0.000001595 0.000000139 41 1 -0.000000819 0.000003478 0.000001052 42 1 0.000000451 -0.000003137 0.000003495 43 1 0.000000908 -0.000003728 -0.000002108 44 1 -0.000000607 0.000001038 0.000006255 45 1 0.000000672 -0.000002394 -0.000002496 46 1 -0.000000362 0.000001967 -0.000000787 47 1 0.000000366 -0.000001001 -0.000002296 48 1 -0.000000670 0.000003391 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000028 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= -1.32D-11 DEPred=-2.37D-11 R= 5.56D-01 Trust test= 5.56D-01 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00263 0.00354 0.00470 0.00541 Eigenvalues --- 0.00769 0.00938 0.01257 0.01422 0.01482 Eigenvalues --- 0.01548 0.01803 0.01923 0.02087 0.02099 Eigenvalues --- 0.02148 0.02150 0.02171 0.02183 0.02188 Eigenvalues --- 0.02191 0.02198 0.02209 0.02215 0.02235 Eigenvalues --- 0.02237 0.02260 0.02272 0.02282 0.02300 Eigenvalues --- 0.02474 0.02503 0.02534 0.02804 0.04045 Eigenvalues --- 0.04870 0.05123 0.05247 0.05641 0.05675 Eigenvalues --- 0.05714 0.05821 0.06701 0.06989 0.07052 Eigenvalues --- 0.07710 0.08464 0.08630 0.09221 0.12424 Eigenvalues --- 0.14317 0.14967 0.15940 0.15945 0.15986 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16007 Eigenvalues --- 0.16019 0.16033 0.16112 0.16306 0.17165 Eigenvalues --- 0.17373 0.19382 0.20369 0.20756 0.22065 Eigenvalues --- 0.22483 0.22733 0.23361 0.23901 0.24052 Eigenvalues --- 0.24311 0.24329 0.24887 0.24961 0.25001 Eigenvalues --- 0.25316 0.25576 0.25976 0.26596 0.27723 Eigenvalues --- 0.28250 0.28710 0.29475 0.30644 0.31399 Eigenvalues --- 0.32575 0.33678 0.33890 0.34246 0.34540 Eigenvalues --- 0.34567 0.34579 0.34699 0.34913 0.35094 Eigenvalues --- 0.35476 0.35489 0.35557 0.35589 0.35650 Eigenvalues --- 0.35651 0.35722 0.35894 0.36119 0.36374 Eigenvalues --- 0.37053 0.39633 0.40633 0.41941 0.42576 Eigenvalues --- 0.42849 0.43363 0.44172 0.45820 0.45993 Eigenvalues --- 0.46729 0.46935 0.47280 0.47547 0.47645 Eigenvalues --- 0.48020 0.49156 0.49676 0.50283 0.52493 Eigenvalues --- 0.52983 0.53328 0.54819 0.56677 0.60539 Eigenvalues --- 0.65188 0.65587 1.29917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.42838848D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45150274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07691 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12665 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 -0.00000 -1.01976 D11 1.05770 -0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 0.00000 -0.00001 -0.00001 1.96669 D14 -2.23902 -0.00000 0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16976 -0.00000 0.00000 -0.00001 -0.00001 -0.16977 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00001 0.00001 -3.01910 D19 0.12975 0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 0.00000 0.00000 -0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 0.00000 -0.00000 -0.00000 1.22383 D32 -3.00988 0.00000 0.00000 -0.00000 -0.00000 -3.00988 D33 -2.99580 0.00000 0.00000 -0.00000 -0.00000 -2.99580 D34 -0.84226 -0.00000 0.00000 -0.00000 -0.00000 -0.84226 D35 1.20721 0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00000 -0.00000 -2.96541 D38 -0.91594 -0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10591 0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00001 0.00001 1.86190 D64 -1.28325 0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25644 0.00000 0.00000 0.00001 0.00001 -2.25643 D66 0.88160 -0.00000 0.00000 0.00000 0.00000 0.88160 D67 -0.17299 0.00000 0.00000 0.00001 0.00001 -0.17299 D68 2.96505 -0.00000 0.00000 0.00000 0.00000 2.96505 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95745 0.00000 0.00000 0.00005 0.00005 -2.95740 D90 0.18421 0.00000 0.00000 0.00005 0.00005 0.18425 D91 0.19224 0.00000 0.00000 0.00005 0.00005 0.19229 D92 -2.94930 0.00000 0.00000 0.00005 0.00005 -2.94924 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02097 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12444 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.449833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758484 -1.549777 2.613165 2 9 0 -3.555804 -0.925751 1.739896 3 9 0 -6.938356 -0.987079 -1.492537 4 8 0 -0.783353 0.307694 -1.220977 5 7 0 -2.204878 2.004751 0.785032 6 7 0 1.569471 -1.036503 0.238555 7 7 0 -1.995497 2.742853 -0.324636 8 7 0 -3.831053 3.466083 0.764847 9 7 0 8.697597 0.778820 -1.731827 10 6 0 -1.506804 -0.179106 -0.116115 11 6 0 -0.867426 -1.537318 0.291559 12 6 0 -1.388666 0.834278 1.047740 13 6 0 -2.976217 -0.397403 -0.489820 14 6 0 -0.783730 -2.490960 -0.902923 15 6 0 0.499032 -1.348832 0.899838 16 6 0 -3.934696 -0.765119 0.452726 17 6 0 -3.419995 -0.236736 -1.803080 18 6 0 2.669532 -0.932283 1.066365 19 6 0 -5.270006 -0.969410 0.152042 20 6 0 -4.751635 -0.432660 -2.158572 21 6 0 -3.307931 2.438384 1.413163 22 6 0 2.416826 -1.173172 2.389466 23 6 0 -5.651480 -0.795738 -1.169765 24 6 0 3.974362 -0.574136 0.479072 25 6 0 -2.994489 3.608080 -0.292277 26 6 0 5.158483 -0.666202 1.222911 27 6 0 4.034961 -0.132506 -0.848996 28 6 0 6.375842 -0.317083 0.660336 29 6 0 5.247844 0.217626 -1.423002 30 6 0 6.421629 0.126982 -0.666844 31 6 0 7.682345 0.488028 -1.256627 32 1 0 -1.519063 -1.968844 1.058463 33 1 0 -0.344493 1.144796 1.133277 34 1 0 -1.720148 0.407389 1.994156 35 1 0 -0.125942 -2.073327 -1.665862 36 1 0 -1.773980 -2.651251 -1.335271 37 1 0 -0.383428 -3.454999 -0.582168 38 1 0 -1.027225 1.242306 -1.341130 39 1 0 -2.694801 0.040847 -2.558930 40 1 0 -5.980315 -1.250610 0.919240 41 1 0 -5.092961 -0.308956 -3.179124 42 1 0 -3.676125 1.985260 2.323150 43 1 0 3.096208 -1.142910 3.228379 44 1 0 -3.115916 4.364863 -1.053884 45 1 0 5.135651 -1.024228 2.246345 46 1 0 3.118238 -0.065342 -1.422712 47 1 0 7.289925 -0.391540 1.238412 48 1 0 5.291583 0.561557 -2.450276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445794 0.000000 3 F 8.741554 4.679107 0.000000 4 O 4.530796 4.239651 6.295574 0.000000 5 N 4.975767 3.365206 6.045179 2.987442 0.000000 6 N 2.561234 5.341791 8.682295 3.077805 4.877866 7 N 5.885726 4.489489 6.301448 2.864040 1.349073 8 N 7.045493 4.507182 5.880626 4.817405 2.186399 9 N 9.345097 12.849290 15.737176 9.506385 11.256174 10 C 3.802530 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114333 6.351532 2.387238 3.818187 12 C 3.569948 2.876329 6.369412 2.406403 1.450939 13 C 4.990438 2.363622 4.129371 2.416693 2.826757 14 C 3.953116 4.137483 6.363076 2.816669 5.008021 15 C 1.744472 4.162498 7.821065 2.981014 4.309388 16 C 5.225813 1.351358 3.585428 3.726012 3.282511 17 C 6.219887 3.611906 3.610862 2.754474 3.633056 18 C 2.534954 6.261669 9.942963 4.323413 5.697824 19 C 6.537327 2.337022 2.342722 4.862739 4.317560 20 C 7.374201 4.107456 2.352177 4.144209 4.592575 21 C 5.820753 3.389041 5.775541 4.225166 1.341384 22 C 1.715217 6.012941 10.130351 5.046723 5.833828 23 C 7.481095 3.588159 1.340464 4.991878 4.852117 24 C 3.980967 7.643082 11.097080 5.128708 6.702781 25 C 7.009272 5.000042 6.173346 4.079725 2.086802 26 C 4.698244 8.733466 12.402022 6.498191 7.845050 27 C 4.972979 8.059238 11.025341 4.852659 6.795109 28 C 6.073532 10.008672 13.503764 7.428578 8.890176 29 C 6.290366 9.424195 12.245800 6.035252 7.975731 30 C 6.755826 10.317451 13.431757 7.228519 8.947099 31 C 8.189492 11.716395 14.696819 8.467694 10.209113 32 H 2.789254 2.387615 6.069613 3.304503 4.041604 33 H 3.266091 3.868808 7.410724 2.536898 2.078901 34 H 3.218274 2.282880 6.428939 3.350314 2.061191 35 H 4.400726 4.967904 6.900649 2.509855 5.192261 36 H 4.818378 3.950810 5.428166 3.122460 5.134171 37 H 3.891528 4.674724 7.063036 3.837431 5.915724 38 H 5.159548 4.537279 6.319379 0.973350 2.547303 39 H 6.419177 4.489492 4.494617 2.348395 3.908839 40 H 6.954876 2.580167 2.608440 5.832431 4.986914 41 H 8.326443 5.190380 2.590350 4.773606 5.422988 42 H 5.678587 2.971304 5.834073 4.872699 2.128557 43 H 2.451322 6.819971 11.090708 6.078817 6.631684 44 H 7.964998 5.999109 6.591415 4.682882 3.127576 45 H 4.423838 8.706754 12.639710 6.987914 8.074250 46 H 4.905129 7.435404 10.098989 3.924572 6.123315 47 H 6.774303 10.870451 14.500233 8.468492 9.803012 48 H 7.116541 9.901813 12.364747 6.203263 8.291379 6 7 8 9 10 6 N 0.000000 7 N 5.225870 0.000000 8 N 7.050952 2.253730 0.000000 9 N 7.614985 10.962659 13.054571 0.000000 10 C 3.213158 2.969874 4.411987 10.375835 0.000000 11 C 2.488391 4.469017 5.834476 10.047301 1.555552 12 C 3.592378 2.427822 3.601621 10.462398 1.547728 13 C 4.647823 3.293980 4.151078 11.798475 1.531824 14 C 2.992653 5.403296 6.895941 10.063504 2.546875 15 C 1.296412 4.946099 6.476979 8.869557 2.534521 16 C 5.515013 4.082971 4.243964 12.912430 2.561572 17 C 5.450016 3.618417 4.524829 12.160283 2.551367 18 C 1.380676 6.099509 7.854562 6.862603 4.405374 19 C 6.840352 4.972980 4.703160 14.202085 3.854631 20 C 6.787284 4.587319 4.959238 13.510427 3.842506 21 C 6.102753 2.198893 1.322927 12.521095 3.526188 22 C 2.315838 6.493859 7.949720 7.761663 4.760354 23 C 7.360942 5.157721 5.021931 14.446147 4.320736 24 C 2.460718 6.876597 8.793721 5.387719 5.527519 25 C 6.533274 1.321987 1.355548 12.115359 4.072716 26 C 3.739932 8.074404 9.904411 4.831552 6.815886 27 C 2.842292 6.701423 8.799347 4.832192 5.590210 28 C 4.878183 8.967313 10.885953 3.509130 7.921996 29 C 4.226587 7.749140 9.887644 3.508720 6.891343 30 C 5.071181 8.820879 10.877353 2.595981 7.953429 31 C 6.475106 9.980655 12.062897 1.158064 9.283657 32 H 3.328745 4.933563 5.913538 10.941458 2.140781 33 H 3.036750 2.721234 4.204785 9.492215 2.159783 34 H 3.998569 3.302576 3.914425 11.070245 2.200621 35 H 2.752496 5.337576 7.093747 9.273292 2.810083 36 H 4.032741 5.492433 6.787033 11.026177 2.769337 37 H 3.215046 6.409248 7.848690 10.085235 3.494374 38 H 3.798843 2.054860 4.152320 9.743697 1.936768 39 H 5.212545 3.575183 4.906199 11.446198 2.725264 40 H 7.583432 5.777002 5.185591 15.052835 4.715123 41 H 7.523154 5.201531 5.603413 13.908897 4.717988 42 H 6.402567 3.226334 2.155260 13.076978 3.916688 43 H 3.358764 7.324516 8.677485 7.724781 5.770812 44 H 7.266223 2.101917 2.151048 12.364401 4.910835 45 H 4.092555 8.464876 10.137036 5.635982 7.100538 46 H 2.470151 5.936499 8.096235 5.651319 4.807406 47 H 5.842884 9.924042 11.780563 3.489069 8.902938 48 H 4.861865 7.897971 10.099296 3.487736 7.225992 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839908 4.494282 17 C 3.548893 3.660676 1.395495 3.583532 4.888895 18 C 3.671030 4.426066 5.880671 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853322 5.829661 20 C 4.723398 4.816132 2.436818 4.643008 6.145140 21 C 4.797944 2.527898 3.431190 6.002856 5.394392 22 C 3.914093 4.506867 6.162550 4.777023 2.434704 23 C 5.056935 5.074039 2.788912 5.161393 6.512908 24 C 4.940221 5.573964 7.020009 5.312585 3.585403 25 C 5.598248 3.473944 4.010392 6.516029 6.180356 26 C 6.159369 6.719173 8.317394 6.569536 4.720259 27 C 5.225683 5.826492 7.025368 5.365166 4.128034 28 C 7.354584 7.858963 9.422862 7.643886 5.971496 29 C 6.589087 7.108311 8.299654 6.632254 5.513673 30 C 7.537821 8.027501 9.414128 7.669846 6.301561 31 C 8.921742 9.365534 10.722729 8.981865 7.721682 32 H 1.094982 2.806174 2.643843 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190199 2.642765 34 H 2.721738 1.089870 2.897505 4.203615 3.034238 35 H 2.160695 4.172802 3.509396 1.090494 2.738303 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722319 38 H 3.227619 2.450271 2.685506 3.766775 3.750386 39 H 3.735665 3.917090 2.133652 3.578352 4.908651 40 H 5.159246 5.044454 3.426079 5.644754 6.480120 41 H 5.604433 5.735431 3.423563 5.339635 6.999261 42 H 4.942136 2.860751 3.752299 6.229771 5.529369 43 H 4.948824 5.364565 7.159269 5.825703 3.494257 44 H 6.457683 4.457044 4.797588 7.243217 7.037839 45 H 6.334143 6.888934 8.583816 6.863546 4.839079 46 H 4.581589 5.217723 6.174377 4.623760 3.728515 47 H 8.291665 8.766808 10.410595 8.612595 6.866387 48 H 7.060902 7.545610 8.550995 6.972919 6.151537 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767558 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402603 4.184859 6.871079 4.129555 4.804629 22 C 6.652766 7.247264 1.368387 8.008431 8.521727 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911407 7.745874 1.475047 9.258592 9.117028 25 C 4.534742 4.152853 7.385252 5.131161 4.785205 26 C 9.126273 9.106665 2.508023 10.487710 10.473748 27 C 8.100007 7.516483 2.484481 9.396004 8.888721 28 C 10.322356 10.101153 3.778897 11.675173 11.479562 29 C 9.423543 8.688057 3.763898 10.701167 10.047562 30 C 10.454794 9.913671 4.266648 11.771447 11.286287 31 C 11.808806 11.139383 5.704548 13.109991 12.500601 32 H 2.766071 3.847359 4.314956 3.986231 4.812348 33 H 4.123164 4.470966 3.661022 5.449162 5.722546 34 H 2.941938 4.209914 4.682394 4.229710 5.209677 35 H 4.550431 3.773947 4.072067 5.566399 4.932705 36 H 3.379810 2.959408 5.335495 4.154863 3.803472 37 H 4.573615 4.590053 4.289793 5.531352 5.540831 38 H 3.962456 2.850668 4.918423 5.012229 4.164727 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839270 2.167378 8.869556 3.400619 1.083205 42 H 3.336155 4.693468 7.096403 3.998029 5.204698 43 H 7.568394 8.282369 2.213757 8.915575 9.545278 44 H 5.408973 4.672094 8.125677 5.877825 5.187690 45 H 9.249615 9.498266 2.735424 10.614461 10.840279 46 H 7.331496 6.551530 2.673655 8.582530 7.912731 47 H 11.258285 11.134497 4.655108 12.620063 12.511609 48 H 9.762772 8.771986 4.633949 10.984675 10.096524 21 22 23 24 25 21 C 0.000000 22 C 6.838811 0.000000 23 C 4.756394 8.826559 0.000000 24 C 7.935968 2.536605 9.768552 0.000000 25 C 2.091641 7.702885 5.217585 8.163994 0.000000 26 C 9.019690 3.022342 11.072352 1.401398 9.329321 27 C 8.102154 3.766826 9.714418 1.400883 7.982173 28 C 10.096277 4.404156 12.175174 2.421991 10.203798 29 C 9.283150 4.948120 10.949260 2.422092 8.983862 30 C 10.214369 5.202872 12.118758 2.791739 10.045975 31 C 11.476839 6.616590 13.395764 4.229655 11.165101 32 H 4.769645 4.230353 4.839220 5.697246 5.924817 33 H 3.245562 3.817835 6.101950 4.694168 3.888760 34 H 2.642640 4.446234 5.187801 5.973802 4.134748 35 H 6.321470 4.870486 5.692971 4.864238 6.511043 36 H 5.984253 5.798383 4.301782 6.375710 6.461943 37 H 6.875029 4.677475 5.930372 5.330660 7.535832 38 H 3.770722 5.622576 5.056355 5.623919 3.250708 39 H 4.679918 7.217284 3.372181 7.354277 4.237060 40 H 4.581951 8.525229 2.163095 9.987339 5.830076 41 H 5.641215 9.388981 2.141594 9.781056 5.299117 42 H 1.081186 6.863246 4.882256 8.275330 3.152559 43 H 7.558682 1.079931 9.797257 2.941657 8.489023 44 H 3.136003 8.552059 5.751027 8.775859 1.080514 45 H 9.163948 2.726660 11.317429 2.162043 9.695466 46 H 7.456975 4.031373 8.803717 2.146765 7.220620 47 H 10.970577 5.067837 13.169763 3.406303 11.140429 48 H 9.612507 5.890384 11.101018 3.406751 9.088304 26 27 28 29 30 26 C 0.000000 27 C 2.416595 0.000000 28 C 1.385763 2.791393 0.000000 29 C 2.791056 1.386780 2.428702 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805405 6.152862 8.075664 7.531888 8.391886 33 H 5.794005 4.973984 6.893741 6.218395 7.075082 34 H 7.004497 6.441761 8.237051 7.763111 8.570185 35 H 6.184671 4.663387 7.125222 5.846796 6.979261 36 H 7.651389 6.350145 8.709213 7.585787 8.679480 37 H 6.461306 5.534648 7.555003 6.775426 7.690680 38 H 6.962736 5.268590 7.825789 6.358708 7.562012 39 H 8.745074 6.945764 9.631633 8.025409 9.311106 40 H 11.158251 10.231450 12.394076 11.563449 12.578618 41 H 11.162331 9.422293 12.094419 10.502071 11.793531 42 H 9.289299 8.602807 10.445467 9.838465 10.693825 43 H 2.915841 4.304318 4.246509 5.302447 5.276723 44 H 9.947919 8.450050 10.721597 9.342820 10.443859 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874848 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400780 3.328658 0.000000 34 H 9.948918 2.561726 1.782501 0.000000 35 H 8.227841 3.061641 4.270745 4.700125 0.000000 36 H 9.964102 2.502124 4.748383 4.521422 1.777446 37 H 9.003280 2.487969 4.909418 4.831387 1.774742 38 H 8.742579 4.038741 2.568720 3.507329 3.451259 39 H 10.468101 4.301947 4.513873 4.670641 3.444755 40 H 13.943655 4.520842 6.127501 4.696107 6.452387 41 H 12.943710 5.786633 6.577093 6.217060 5.483999 42 H 12.002972 4.678385 3.636200 2.534513 6.707320 43 H 6.618752 5.166375 4.632653 5.208073 5.933087 44 H 11.474903 6.864968 4.778419 5.186551 7.124938 45 H 4.587306 6.825582 5.997963 7.008217 6.640055 46 H 4.600529 5.593220 4.470796 5.942091 3.823066 47 H 2.674481 8.950896 7.788178 9.076941 8.139921 48 H 2.673191 8.068400 6.704281 8.303079 6.075155 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964526 4.801581 0.000000 39 H 3.097200 4.633678 2.389006 0.000000 40 H 4.973718 6.199895 5.988071 4.955817 0.000000 41 H 4.461140 6.230687 4.723859 2.501634 4.297755 42 H 6.204791 6.991362 4.582095 5.345880 4.213206 43 H 6.842567 5.654546 6.600937 8.272244 9.366269 44 H 7.148834 8.296942 3.767691 4.597783 6.605417 45 H 7.950986 6.661033 7.482526 9.248839 11.197194 46 H 5.534291 4.945499 4.347582 5.923993 9.469597 47 H 9.689402 8.460476 8.859937 10.691189 13.301847 48 H 7.841400 7.199188 6.451431 8.004079 11.903499 41 42 43 44 45 41 H 0.000000 42 H 6.127468 0.000000 43 H 10.431398 7.514611 0.000000 44 H 5.501812 4.169017 9.341511 0.000000 45 H 11.600510 9.311837 2.266672 10.393371 0.000000 46 H 8.400484 8.024950 4.774336 7.656855 4.295508 47 H 13.147521 11.272981 4.702317 11.668741 2.461122 48 H 10.446424 10.258281 6.322342 9.332796 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617291 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911635447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1473. 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 3.77D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2356 2249. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000701 -0.000002979 -0.000002027 2 9 0.000000544 -0.000002415 -0.000000070 3 9 -0.000000313 0.000001288 0.000000708 4 8 -0.000000323 0.000001389 0.000000662 5 7 -0.000000123 -0.000001131 0.000003156 6 7 -0.000000131 -0.000000139 -0.000001468 7 7 -0.000000264 0.000000201 0.000003774 8 7 -0.000000059 -0.000001410 0.000005353 9 7 -0.000000581 0.000002714 -0.000001188 10 6 0.000000093 -0.000000013 0.000000302 11 6 0.000000194 -0.000000304 -0.000001489 12 6 0.000000335 -0.000001513 0.000001486 13 6 -0.000000102 0.000000371 0.000000409 14 6 -0.000000039 0.000000968 -0.000002767 15 6 0.000000531 -0.000001232 -0.000001826 16 6 0.000000190 -0.000000884 0.000000280 17 6 -0.000000541 0.000001934 0.000000591 18 6 0.000000328 -0.000001029 -0.000001767 19 6 -0.000000010 -0.000000605 0.000000172 20 6 -0.000000530 0.000002249 0.000000831 21 6 0.000000192 -0.000001857 0.000004010 22 6 0.000000744 -0.000002966 -0.000001849 23 6 -0.000000193 0.000000978 0.000000670 24 6 0.000000233 -0.000000298 -0.000001610 25 6 -0.000000278 0.000000163 0.000005445 26 6 0.000000434 -0.000001121 -0.000002043 27 6 -0.000000215 0.000001355 -0.000001225 28 6 0.000000127 -0.000000298 -0.000002029 29 6 -0.000000233 0.000002059 -0.000000929 30 6 -0.000000114 0.000001307 -0.000001501 31 6 -0.000000460 0.000002087 -0.000001271 32 1 0.000000395 -0.000001419 -0.000001870 33 1 0.000000207 -0.000001429 0.000001617 34 1 0.000000459 -0.000002608 0.000001033 35 1 -0.000000293 0.000002001 -0.000002380 36 1 -0.000000159 0.000001462 -0.000002682 37 1 0.000000103 0.000000663 -0.000004029 38 1 -0.000000464 0.000001566 0.000001896 39 1 -0.000000661 0.000002916 0.000000880 40 1 0.000000364 -0.000001598 0.000000158 41 1 -0.000000806 0.000003487 0.000001071 42 1 0.000000442 -0.000003139 0.000003450 43 1 0.000000967 -0.000003741 -0.000002084 44 1 -0.000000608 0.000001028 0.000006256 45 1 0.000000651 -0.000002351 -0.000002459 46 1 -0.000000382 0.000001918 -0.000000803 47 1 0.000000349 -0.000000966 -0.000002249 48 1 -0.000000702 0.000003338 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000057 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= 3.05D-11 DEPred=-9.45D-12 R=-3.22D+00 Trust test=-3.22D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00270 0.00323 0.00453 0.00536 Eigenvalues --- 0.00771 0.00938 0.01286 0.01445 0.01476 Eigenvalues --- 0.01543 0.01803 0.01921 0.02086 0.02099 Eigenvalues --- 0.02148 0.02151 0.02173 0.02185 0.02187 Eigenvalues --- 0.02193 0.02198 0.02210 0.02216 0.02237 Eigenvalues --- 0.02239 0.02260 0.02273 0.02282 0.02300 Eigenvalues --- 0.02483 0.02504 0.02519 0.02805 0.04044 Eigenvalues --- 0.04874 0.05110 0.05251 0.05641 0.05672 Eigenvalues --- 0.05715 0.05816 0.06714 0.07058 0.07099 Eigenvalues --- 0.07719 0.08491 0.08628 0.09222 0.12409 Eigenvalues --- 0.14480 0.14969 0.15878 0.15950 0.15976 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16019 0.16029 0.16092 0.16291 0.17170 Eigenvalues --- 0.17456 0.19476 0.20342 0.20700 0.22073 Eigenvalues --- 0.22483 0.22735 0.23349 0.23865 0.24073 Eigenvalues --- 0.24315 0.24353 0.24882 0.24951 0.25000 Eigenvalues --- 0.25330 0.25608 0.25978 0.26656 0.27709 Eigenvalues --- 0.28299 0.28733 0.29476 0.30593 0.31453 Eigenvalues --- 0.32592 0.33680 0.33890 0.34208 0.34545 Eigenvalues --- 0.34566 0.34583 0.34716 0.34915 0.35115 Eigenvalues --- 0.35477 0.35490 0.35560 0.35588 0.35648 Eigenvalues --- 0.35658 0.35735 0.35892 0.36119 0.36373 Eigenvalues --- 0.37116 0.39603 0.40721 0.41945 0.42591 Eigenvalues --- 0.42969 0.43370 0.44257 0.45867 0.46070 Eigenvalues --- 0.46752 0.46875 0.47289 0.47517 0.47643 Eigenvalues --- 0.48031 0.49215 0.49698 0.50357 0.52477 Eigenvalues --- 0.52971 0.53330 0.54826 0.56656 0.60530 Eigenvalues --- 0.65039 0.65499 1.29823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.17482514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29135 0.70865 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00000 -0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64728 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07691 0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12665 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82200 -0.00000 -0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 -0.00000 0.00000 3.02898 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 -0.00000 0.00000 1.05770 D12 3.12696 -0.00000 0.00000 -0.00000 0.00000 3.12696 D13 1.96669 -0.00000 0.00001 -0.00000 0.00001 1.96670 D14 -2.23903 0.00000 0.00001 -0.00000 0.00001 -2.23902 D15 -0.16977 0.00000 0.00001 -0.00000 0.00001 -0.16976 D16 -0.01977 0.00000 0.00000 -0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 0.00000 -0.00000 -3.01910 D19 0.12976 -0.00000 -0.00001 0.00000 -0.00000 0.12975 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00000 -0.00000 -0.92971 D31 1.22383 0.00000 0.00000 -0.00000 -0.00000 1.22383 D32 -3.00988 -0.00000 0.00000 -0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 -0.00000 -0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86190 -0.00000 -0.00001 0.00000 -0.00001 1.86190 D64 -1.28325 -0.00000 -0.00000 -0.00000 -0.00000 -1.28325 D65 -2.25643 -0.00000 -0.00001 0.00000 -0.00000 -2.25644 D66 0.88160 0.00000 -0.00000 -0.00000 -0.00000 0.88160 D67 -0.17299 -0.00000 -0.00001 0.00000 -0.00000 -0.17299 D68 2.96505 0.00000 -0.00000 -0.00000 -0.00000 2.96505 D69 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95740 -0.00000 -0.00003 0.00000 -0.00003 -2.95743 D90 0.18425 -0.00000 -0.00003 -0.00000 -0.00003 0.18422 D91 0.19229 -0.00000 -0.00004 0.00000 -0.00004 0.19225 D92 -2.94924 -0.00000 -0.00004 -0.00000 -0.00004 -2.94928 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02097 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12444 0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.432180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549776 2.613162 2 9 0 -3.555805 -0.925761 1.739891 3 9 0 -6.938355 -0.987075 -1.492545 4 8 0 -0.783353 0.307701 -1.220974 5 7 0 -2.204881 2.004748 0.785042 6 7 0 1.569471 -1.036504 0.238552 7 7 0 -1.995502 2.742855 -0.324623 8 7 0 -3.831053 3.466083 0.764868 9 7 0 8.697600 0.778809 -1.731831 10 6 0 -1.506804 -0.179104 -0.116115 11 6 0 -0.867425 -1.537318 0.291554 12 6 0 -1.388669 0.834274 1.047745 13 6 0 -2.976217 -0.397401 -0.489822 14 6 0 -0.783729 -2.490956 -0.902931 15 6 0 0.499032 -1.348832 0.899834 16 6 0 -3.934696 -0.765123 0.452721 17 6 0 -3.419994 -0.236728 -1.803082 18 6 0 2.669532 -0.932282 1.066363 19 6 0 -5.270006 -0.969413 0.152035 20 6 0 -4.751633 -0.432651 -2.158575 21 6 0 -3.307931 2.438380 1.413178 22 6 0 2.416825 -1.173171 2.389464 23 6 0 -5.651479 -0.795735 -1.169771 24 6 0 3.974362 -0.574136 0.479070 25 6 0 -2.994492 3.608083 -0.292257 26 6 0 5.158478 -0.666163 1.222922 27 6 0 4.034968 -0.132548 -0.849011 28 6 0 6.375838 -0.317046 0.660346 29 6 0 5.247851 0.217580 -1.423019 30 6 0 6.421630 0.126976 -0.666847 31 6 0 7.682347 0.488019 -1.256630 32 1 0 -1.519062 -1.968846 1.058457 33 1 0 -0.344496 1.144793 1.133285 34 1 0 -1.720152 0.407380 1.994158 35 1 0 -0.125942 -2.073319 -1.665869 36 1 0 -1.773979 -2.651246 -1.335279 37 1 0 -0.383426 -3.454995 -0.582179 38 1 0 -1.027226 1.242314 -1.341123 39 1 0 -2.694800 0.040860 -2.558929 40 1 0 -5.980315 -1.250617 0.919231 41 1 0 -5.092959 -0.308942 -3.179127 42 1 0 -3.676125 1.985252 2.323163 43 1 0 3.096206 -1.142912 3.228377 44 1 0 -3.115918 4.364870 -1.053861 45 1 0 5.135642 -1.024153 2.246369 46 1 0 3.118249 -0.065414 -1.422738 47 1 0 7.289916 -0.391471 1.238434 48 1 0 5.291595 0.561479 -2.450304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741554 4.679107 0.000000 4 O 4.530792 4.239651 6.295574 0.000000 5 N 4.975760 3.365206 6.045178 2.987442 0.000000 6 N 2.561234 5.341792 8.682295 3.077805 4.877868 7 N 5.885719 4.489489 6.301446 2.864040 1.349073 8 N 7.045486 4.507186 5.880634 4.817408 2.186399 9 N 9.345098 12.849294 15.737176 9.506387 11.256184 10 C 3.802527 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114333 6.351533 2.387238 3.818186 12 C 3.569942 2.876330 6.369412 2.406403 1.450939 13 C 4.990437 2.363622 4.129371 2.416693 2.826757 14 C 3.953118 4.137481 6.363075 2.816670 5.008021 15 C 1.744472 4.162498 7.821066 2.981014 4.309388 16 C 5.225812 1.351358 3.585428 3.726013 3.282511 17 C 6.219885 3.611906 3.610861 2.754474 3.633056 18 C 2.534955 6.261670 9.942963 4.323411 5.697824 19 C 6.537326 2.337022 2.342722 4.862739 4.317560 20 C 7.374200 4.107457 2.352177 4.144209 4.592575 21 C 5.820745 3.389045 5.775547 4.225169 1.341384 22 C 1.715217 6.012942 10.130351 5.046720 5.833824 23 C 7.481094 3.588159 1.340464 4.991878 4.852117 24 C 3.980967 7.643084 11.097080 5.128707 6.702784 25 C 7.009264 5.000044 6.173349 4.079727 2.086802 26 C 4.698244 8.733463 12.402021 6.498184 7.845034 27 C 4.972980 8.059245 11.025342 4.852668 6.795136 28 C 6.073532 10.008671 13.503763 7.428573 8.890164 29 C 6.290368 9.424202 12.245801 6.035260 7.975758 30 C 6.755827 10.317454 13.431757 7.228520 8.947106 31 C 8.189493 11.716398 14.696819 8.467695 10.209122 32 H 2.789254 2.387614 6.069614 3.304503 4.041603 33 H 3.266083 3.868808 7.410724 2.536899 2.078901 34 H 3.218269 2.282880 6.428938 3.350314 2.061191 35 H 4.400728 4.967902 6.900648 2.509856 5.192262 36 H 4.818380 3.950807 5.428165 3.122463 5.134172 37 H 3.891532 4.674722 7.063037 3.837432 5.915724 38 H 5.159543 4.537279 6.319379 0.973350 2.547303 39 H 6.419175 4.489492 4.494617 2.348395 3.908838 40 H 6.954875 2.580167 2.608440 5.832431 4.986914 41 H 8.326443 5.190380 2.590350 4.773606 5.422987 42 H 5.678580 2.971310 5.834081 4.872701 2.128557 43 H 2.451322 6.819971 11.090708 6.078814 6.631680 44 H 7.964991 5.999110 6.591418 4.682885 3.127576 45 H 4.423838 8.706748 12.639709 6.987904 8.074218 46 H 4.905131 7.435417 10.098991 3.924592 6.123363 47 H 6.774302 10.870446 14.500231 8.468483 9.802990 48 H 7.116543 9.901823 12.364748 6.203277 8.291420 6 7 8 9 10 6 N 0.000000 7 N 5.225873 0.000000 8 N 7.050954 2.253730 0.000000 9 N 7.614985 10.962670 13.054581 0.000000 10 C 3.213159 2.969873 4.411990 10.375837 0.000000 11 C 2.488391 4.469016 5.834478 10.047300 1.555552 12 C 3.592380 2.427822 3.601621 10.462406 1.547728 13 C 4.647823 3.293979 4.151084 11.798477 1.531824 14 C 2.992652 5.403296 6.895944 10.063500 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515013 4.082970 4.243970 12.912432 2.561572 17 C 5.450016 3.618416 4.524836 12.160283 2.551367 18 C 1.380676 6.099509 7.854560 6.862603 4.405373 19 C 6.840353 4.972979 4.703167 14.202086 3.854631 20 C 6.787284 4.587317 4.959245 13.510427 3.842506 21 C 6.102755 2.198893 1.322927 12.521104 3.526191 22 C 2.315838 6.493855 7.949715 7.761665 4.760352 23 C 7.360942 5.157719 5.021939 14.446147 4.320736 24 C 2.460718 6.876600 8.793722 5.387719 5.527520 25 C 6.533276 1.321987 1.355548 12.115369 4.072718 26 C 3.739934 8.074387 9.904389 4.831552 6.815881 27 C 2.842288 6.701454 8.799376 4.832192 5.590218 28 C 4.878185 8.967301 10.885936 3.509130 7.921992 29 C 4.226585 7.749170 9.887674 3.508719 6.891351 30 C 5.071181 8.820887 10.877360 2.595981 7.953431 31 C 6.475106 9.980665 12.062906 1.158064 9.283659 32 H 3.328745 4.933562 5.913540 10.941458 2.140781 33 H 3.036753 2.721235 4.204783 9.492225 2.159784 34 H 3.998571 3.302576 3.914425 11.070254 2.200621 35 H 2.752496 5.337577 7.093751 9.273289 2.810083 36 H 4.032741 5.492433 6.787038 11.026173 2.769337 37 H 3.215045 6.409249 7.848693 10.085229 3.494375 38 H 3.798844 2.054861 4.152323 9.743702 1.936768 39 H 5.212545 3.575181 4.906205 11.446197 2.725264 40 H 7.583432 5.777000 5.185597 15.052837 4.715123 41 H 7.523154 5.201529 5.603420 13.908896 4.717988 42 H 6.402569 3.226334 2.155260 13.076986 3.916691 43 H 3.358764 7.324512 8.677478 7.724785 5.770810 44 H 7.266226 2.101917 2.151048 12.364412 4.910837 45 H 4.092561 8.464842 10.136995 5.635982 7.100530 46 H 2.470144 5.936554 8.096288 5.651319 4.807422 47 H 5.842887 9.924018 11.780532 3.489069 8.902932 48 H 4.861862 7.898018 10.099344 3.487736 7.226004 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839907 4.494282 17 C 3.548893 3.660675 1.395495 3.583533 4.888895 18 C 3.671030 4.426066 5.880671 4.269965 2.216375 19 C 4.441249 4.372684 2.449622 4.853321 5.829662 20 C 4.723399 4.816132 2.436818 4.643008 6.145140 21 C 4.797946 2.527898 3.431195 6.002859 5.394392 22 C 3.914093 4.506864 6.162548 4.777025 2.434704 23 C 5.056935 5.074038 2.788912 5.161392 6.512908 24 C 4.940221 5.573967 7.020010 5.312585 3.585403 25 C 5.598250 3.473945 4.010395 6.516032 6.180356 26 C 6.159372 6.719161 8.317391 6.569547 4.720261 27 C 5.225680 5.826514 7.025374 5.365150 4.128032 28 C 7.354586 7.858955 9.422859 7.643894 5.971498 29 C 6.589084 7.108331 8.299659 6.632240 5.513672 30 C 7.537820 8.027507 9.414130 7.669844 6.301561 31 C 8.921742 9.365541 10.722730 8.981862 7.721682 32 H 1.094982 2.806172 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642764 34 H 2.721737 1.089870 2.897504 4.203613 3.034239 35 H 2.160695 4.172803 3.509395 1.090494 2.738304 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722319 38 H 3.227619 2.450271 2.685506 3.766776 3.750385 39 H 3.735666 3.917089 2.133652 3.578353 4.908651 40 H 5.159246 5.044453 3.426079 5.644752 6.480120 41 H 5.604433 5.735431 3.423563 5.339636 6.999261 42 H 4.942138 2.860751 3.752305 6.229774 5.529369 43 H 4.948824 5.364562 7.159268 5.825704 3.494257 44 H 6.457684 4.457045 4.797591 7.243220 7.037839 45 H 6.334150 6.888910 8.583811 6.863567 4.839083 46 H 4.581582 5.217761 6.174388 4.623731 3.728512 47 H 8.291669 8.766792 10.410591 8.612609 6.866389 48 H 7.060897 7.545640 8.551003 6.972896 6.151534 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767558 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402608 4.184864 6.871078 4.129561 4.804635 22 C 6.652765 7.247263 1.368387 8.008431 8.521726 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745874 1.475047 9.258592 9.117027 25 C 4.534745 4.152856 7.385251 5.131163 4.785209 26 C 9.126271 9.106662 2.508024 10.487709 10.473747 27 C 8.100012 7.516486 2.484481 9.396008 8.888722 28 C 10.322354 10.101151 3.778898 11.675172 11.479560 29 C 9.423549 8.688059 3.763899 10.701171 10.047563 30 C 10.454796 9.913671 4.266648 11.771448 11.286286 31 C 11.808808 11.139382 5.704548 13.109992 12.500600 32 H 2.766072 3.847360 4.314956 3.986232 4.812349 33 H 4.123164 4.470967 3.661022 5.449162 5.722547 34 H 2.941937 4.209913 4.682395 4.229709 5.209676 35 H 4.550429 3.773947 4.072068 5.566397 4.932704 36 H 3.379808 2.959409 5.335496 4.154861 3.803473 37 H 4.573614 4.590054 4.289794 5.531351 5.540832 38 H 3.962456 2.850668 4.918422 5.012229 4.164726 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839270 2.167378 8.869555 3.400619 1.083205 42 H 3.336162 4.693474 7.096402 3.998037 5.204705 43 H 7.568393 8.282368 2.213757 8.915575 9.545277 44 H 5.408975 4.672098 8.125676 5.877828 5.187694 45 H 9.249611 9.498263 2.735425 10.614459 10.840278 46 H 7.331505 6.551537 2.673655 8.582537 7.912735 47 H 11.258281 11.134493 4.655108 12.620060 12.511606 48 H 9.762780 8.771990 4.633949 10.984681 10.096526 21 22 23 24 25 21 C 0.000000 22 C 6.838806 0.000000 23 C 4.756400 8.826559 0.000000 24 C 7.935970 2.536606 9.768552 0.000000 25 C 2.091640 7.702880 5.217589 8.163996 0.000000 26 C 9.019671 3.022340 11.072351 1.401398 9.329301 27 C 8.102181 3.766829 9.714420 1.400883 7.982205 28 C 10.096263 4.404155 12.175173 2.421991 10.203782 29 C 9.283177 4.948123 10.949262 2.422092 8.983893 30 C 10.214376 5.202873 12.118758 2.791739 10.045983 31 C 11.476847 6.616592 13.395764 4.229655 11.165111 32 H 4.769646 4.230352 4.839221 5.697246 5.924817 33 H 3.245560 3.817830 6.101950 4.694172 3.888760 34 H 2.642639 4.446233 5.187800 5.973806 4.134748 35 H 6.321473 4.870488 5.692969 4.864238 6.511046 36 H 5.984256 5.798384 4.301781 6.375710 6.461946 37 H 6.875031 4.677477 5.930372 5.330658 7.535834 38 H 3.770725 5.622573 5.056354 5.623920 3.250711 39 H 4.679922 7.217283 3.372181 7.354277 4.237063 40 H 4.581956 8.525230 2.163095 9.987340 5.830079 41 H 5.641221 9.388980 2.141594 9.781055 5.299120 42 H 1.081186 6.863240 4.882264 8.275331 3.152559 43 H 7.558676 1.079931 9.797257 2.941659 8.489018 44 H 3.136003 8.552054 5.751030 8.775861 1.080514 45 H 9.163911 2.726655 11.317428 2.162043 9.695427 46 H 7.457024 4.031377 8.803721 2.146765 7.220677 47 H 10.970550 5.067835 13.169761 3.406303 11.140399 48 H 9.612549 5.890387 11.101021 3.406751 9.088355 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805408 6.152859 8.075666 7.531885 8.391885 33 H 5.793989 4.974012 6.893731 6.218420 7.075089 34 H 7.004488 6.441781 8.237044 7.763130 8.570192 35 H 6.184683 4.663370 7.125231 5.846781 6.979258 36 H 7.651400 6.350131 8.709221 7.585773 8.679478 37 H 6.461322 5.534624 7.555015 6.775404 7.690675 38 H 6.962725 5.268608 7.825780 6.358724 7.562016 39 H 8.745071 6.945766 9.631630 8.025411 9.311106 40 H 11.158249 10.231454 12.394075 11.563453 12.578619 41 H 11.162330 9.422293 12.094417 10.502071 11.793530 42 H 9.289281 8.602832 10.445453 9.838490 10.693831 43 H 2.915837 4.304324 4.246507 5.302452 5.276726 44 H 9.947898 8.450083 10.721580 9.342854 10.443867 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400789 3.328656 0.000000 34 H 9.948926 2.561723 1.782501 0.000000 35 H 8.227838 3.061641 4.270747 4.700125 0.000000 36 H 9.964099 2.502124 4.748383 4.521420 1.777446 37 H 9.003274 2.487970 4.909418 4.831386 1.774742 38 H 8.742583 4.038741 2.568721 3.507329 3.451260 39 H 10.468100 4.301948 4.513873 4.670640 3.444756 40 H 13.943657 4.520842 6.127501 4.696106 6.452384 41 H 12.943708 5.786634 6.577093 6.217059 5.483998 42 H 12.002979 4.678386 3.636198 2.534513 6.707323 43 H 6.618755 5.166374 4.632648 5.208071 5.933089 44 H 11.474913 6.864969 4.778419 5.186551 7.124942 45 H 4.587306 6.825589 5.997932 7.008196 6.640077 46 H 4.600529 5.593213 4.470845 5.942124 3.823032 47 H 2.674482 8.950900 7.788158 9.076928 8.139935 48 H 2.673191 8.068395 6.704318 8.303107 6.075130 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801581 0.000000 39 H 3.097203 4.633680 2.389005 0.000000 40 H 4.973715 6.199894 5.988071 4.955817 0.000000 41 H 4.461142 6.230689 4.723858 2.501634 4.297755 42 H 6.204795 6.991364 4.582097 5.345885 4.213214 43 H 6.842568 5.654548 6.600934 8.272242 9.366269 44 H 7.148838 8.296945 3.767693 4.597786 6.605419 45 H 7.951006 6.661065 7.482507 9.248836 11.197191 46 H 5.534264 4.945455 4.347618 5.923999 9.469604 47 H 9.689416 8.460496 8.859922 10.691185 13.301845 48 H 7.841379 7.199154 6.451459 8.004083 11.903504 41 42 43 44 45 41 H 0.000000 42 H 6.127475 0.000000 43 H 10.431397 7.514605 0.000000 44 H 5.501815 4.169017 9.341505 0.000000 45 H 11.600509 9.311802 2.266659 10.393331 0.000000 46 H 8.400485 8.024994 4.774344 7.656914 4.295509 47 H 13.147519 11.272955 4.702313 11.668710 2.461121 48 H 10.446424 10.258320 6.322349 9.332852 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909538781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2296 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3374 2812. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000796 -0.000003104 -0.000001956 2 9 0.000000508 -0.000002410 -0.000000117 3 9 -0.000000351 0.000001276 0.000000703 4 8 -0.000000336 0.000001431 0.000000666 5 7 0.000000106 -0.000001073 0.000003001 6 7 0.000000333 -0.000000128 -0.000001598 7 7 -0.000000367 0.000000128 0.000004139 8 7 -0.000000208 -0.000001160 0.000005274 9 7 -0.000000416 0.000002779 -0.000001265 10 6 -0.000000077 0.000000005 0.000000314 11 6 0.000000134 -0.000000427 -0.000001604 12 6 0.000000150 -0.000001307 0.000001520 13 6 -0.000000181 0.000000317 0.000000390 14 6 -0.000000064 0.000000997 -0.000002741 15 6 0.000000199 -0.000001182 -0.000001604 16 6 0.000000251 -0.000000854 0.000000151 17 6 -0.000000406 0.000001917 0.000000784 18 6 0.000000415 -0.000001102 -0.000001596 19 6 0.000000137 -0.000000604 0.000000333 20 6 -0.000000507 0.000002267 0.000000785 21 6 0.000000360 -0.000002136 0.000003978 22 6 0.000000741 -0.000002795 -0.000002116 23 6 -0.000000253 0.000000981 0.000000622 24 6 0.000000071 -0.000000324 -0.000001650 25 6 -0.000000237 0.000000108 0.000005276 26 6 0.000000350 -0.000001153 -0.000002095 27 6 -0.000000187 0.000001342 -0.000001080 28 6 0.000000243 -0.000000333 -0.000002087 29 6 -0.000000303 0.000002133 -0.000000927 30 6 -0.000000030 0.000001319 -0.000001477 31 6 -0.000000721 0.000001989 -0.000001144 32 1 0.000000426 -0.000001428 -0.000001895 33 1 0.000000210 -0.000001445 0.000001595 34 1 0.000000505 -0.000002598 0.000001043 35 1 -0.000000270 0.000002015 -0.000002405 36 1 -0.000000144 0.000001478 -0.000002666 37 1 0.000000113 0.000000658 -0.000004014 38 1 -0.000000434 0.000001532 0.000001887 39 1 -0.000000686 0.000002898 0.000000857 40 1 0.000000325 -0.000001595 0.000000144 41 1 -0.000000820 0.000003479 0.000001051 42 1 0.000000419 -0.000003140 0.000003527 43 1 0.000000907 -0.000003740 -0.000002126 44 1 -0.000000625 0.000001045 0.000006251 45 1 0.000000668 -0.000002417 -0.000002480 46 1 -0.000000366 0.000001985 -0.000000786 47 1 0.000000325 -0.000001023 -0.000002288 48 1 -0.000000703 0.000003399 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000058 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= -1.55D-11 DEPred=-2.43D-11 R= 6.36D-01 Trust test= 6.36D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00257 0.00370 0.00513 0.00537 Eigenvalues --- 0.00797 0.00939 0.01252 0.01435 0.01485 Eigenvalues --- 0.01551 0.01804 0.01941 0.02087 0.02099 Eigenvalues --- 0.02148 0.02150 0.02176 0.02185 0.02191 Eigenvalues --- 0.02194 0.02199 0.02209 0.02216 0.02237 Eigenvalues --- 0.02246 0.02265 0.02272 0.02283 0.02302 Eigenvalues --- 0.02468 0.02504 0.02574 0.02804 0.04048 Eigenvalues --- 0.04872 0.05125 0.05243 0.05640 0.05667 Eigenvalues --- 0.05714 0.05843 0.06690 0.06931 0.07046 Eigenvalues --- 0.07723 0.08459 0.08621 0.09219 0.12450 Eigenvalues --- 0.14221 0.14972 0.15945 0.15948 0.15975 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16025 0.16034 0.16130 0.16293 0.17178 Eigenvalues --- 0.17398 0.19458 0.20449 0.20661 0.22073 Eigenvalues --- 0.22474 0.22734 0.23359 0.23928 0.24043 Eigenvalues --- 0.24303 0.24332 0.24883 0.24979 0.25004 Eigenvalues --- 0.25322 0.25613 0.25977 0.26644 0.27703 Eigenvalues --- 0.28232 0.28757 0.29482 0.30679 0.31406 Eigenvalues --- 0.32561 0.33677 0.33900 0.34232 0.34544 Eigenvalues --- 0.34566 0.34582 0.34714 0.34915 0.35090 Eigenvalues --- 0.35477 0.35489 0.35577 0.35584 0.35648 Eigenvalues --- 0.35651 0.35725 0.35897 0.36119 0.36362 Eigenvalues --- 0.37043 0.39495 0.40622 0.41941 0.42530 Eigenvalues --- 0.42815 0.43352 0.44177 0.45849 0.46046 Eigenvalues --- 0.46726 0.46910 0.47290 0.47573 0.47673 Eigenvalues --- 0.48019 0.49154 0.49637 0.50221 0.52465 Eigenvalues --- 0.52940 0.53320 0.54867 0.56671 0.60456 Eigenvalues --- 0.64862 0.65392 1.29796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.95914221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49872 0.50128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 -0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64728 -0.00000 -0.00000 0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07691 A72 2.10578 0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 0.00000 -0.00000 -0.00000 -0.00000 -1.01976 D11 1.05770 -0.00000 -0.00000 0.00000 -0.00000 1.05770 D12 3.12696 0.00000 -0.00000 0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00000 0.00000 -0.00000 1.96670 D14 -2.23902 -0.00000 -0.00000 0.00000 -0.00000 -2.23902 D15 -0.16976 0.00000 -0.00000 0.00000 -0.00000 -0.16976 D16 -0.01977 0.00000 -0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12975 0.00000 0.00000 -0.00000 0.00000 0.12976 D20 -0.00440 0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22383 -0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00988 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99580 D34 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 0.00000 0.00000 -2.96541 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00000 0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 0.00000 2.20573 D54 1.10591 0.00000 0.00000 -0.00000 0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86190 0.00000 0.00000 -0.00000 0.00000 1.86190 D64 -1.28325 0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25644 0.00000 0.00000 -0.00000 0.00000 -2.25643 D66 0.88160 0.00000 0.00000 0.00000 0.00000 0.88160 D67 -0.17299 0.00000 0.00000 -0.00000 0.00000 -0.17299 D68 2.96505 -0.00000 0.00000 0.00000 0.00000 2.96505 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95743 0.00000 0.00002 0.00000 0.00002 -2.95742 D90 0.18422 0.00000 0.00002 0.00000 0.00002 0.18424 D91 0.19225 0.00000 0.00002 -0.00000 0.00002 0.19227 D92 -2.94928 0.00000 0.00002 -0.00000 0.00002 -2.94926 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02097 D103 0.00801 -0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00346 0.00000 -0.00000 0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 0.00000 -0.00000 3.12444 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 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=-1.545478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549776 2.613163 2 9 0 -3.555803 -0.925755 1.739894 3 9 0 -6.938357 -0.987077 -1.492537 4 8 0 -0.783354 0.307696 -1.220978 5 7 0 -2.204878 2.004749 0.785035 6 7 0 1.569470 -1.036502 0.238554 7 7 0 -1.995498 2.742854 -0.324632 8 7 0 -3.831051 3.466083 0.764856 9 7 0 8.697598 0.778816 -1.731827 10 6 0 -1.506804 -0.179106 -0.116116 11 6 0 -0.867426 -1.537319 0.291556 12 6 0 -1.388666 0.834276 1.047741 13 6 0 -2.976217 -0.397402 -0.489821 14 6 0 -0.783730 -2.490959 -0.902928 15 6 0 0.499031 -1.348833 0.899836 16 6 0 -3.934695 -0.765121 0.452724 17 6 0 -3.419996 -0.236732 -1.803081 18 6 0 2.669532 -0.932283 1.066364 19 6 0 -5.270006 -0.969411 0.152041 20 6 0 -4.751636 -0.432656 -2.158572 21 6 0 -3.307929 2.438383 1.413169 22 6 0 2.416825 -1.173174 2.389464 23 6 0 -5.651481 -0.795736 -1.169766 24 6 0 3.974361 -0.574135 0.479071 25 6 0 -2.994488 3.608082 -0.292268 26 6 0 5.158480 -0.666184 1.222917 27 6 0 4.034964 -0.132524 -0.849002 28 6 0 6.375840 -0.317065 0.660341 29 6 0 5.247847 0.217606 -1.423009 30 6 0 6.421629 0.126980 -0.666844 31 6 0 7.682345 0.488025 -1.256627 32 1 0 -1.519063 -1.968845 1.058459 33 1 0 -0.344493 1.144794 1.133279 34 1 0 -1.720149 0.407384 1.994155 35 1 0 -0.125943 -2.073325 -1.665866 36 1 0 -1.773980 -2.651250 -1.335276 37 1 0 -0.383427 -3.454998 -0.582174 38 1 0 -1.027226 1.242308 -1.341129 39 1 0 -2.694803 0.040853 -2.558930 40 1 0 -5.980314 -1.250612 0.919238 41 1 0 -5.092963 -0.308950 -3.179124 42 1 0 -3.676123 1.985257 2.323155 43 1 0 3.096207 -1.142915 3.228378 44 1 0 -3.115915 4.364867 -1.053874 45 1 0 5.135646 -1.024193 2.246356 46 1 0 3.118243 -0.065374 -1.422723 47 1 0 7.289920 -0.391507 1.238423 48 1 0 5.291589 0.561523 -2.450288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741553 4.679107 0.000000 4 O 4.530794 4.239651 6.295574 0.000000 5 N 4.975762 3.365206 6.045179 2.987442 0.000000 6 N 2.561234 5.341790 8.682295 3.077805 4.877864 7 N 5.885721 4.489489 6.301447 2.864040 1.349073 8 N 7.045488 4.507184 5.880630 4.817407 2.186399 9 N 9.345097 12.849290 15.737177 9.506386 11.256176 10 C 3.802528 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351532 2.387238 3.818186 12 C 3.569944 2.876329 6.369412 2.406403 1.450939 13 C 4.990437 2.363622 4.129371 2.416693 2.826757 14 C 3.953117 4.137483 6.363077 2.816669 5.008021 15 C 1.744472 4.162496 7.821065 2.981015 4.309387 16 C 5.225811 1.351358 3.585428 3.726013 3.282511 17 C 6.219885 3.611906 3.610862 2.754474 3.633056 18 C 2.534954 6.261668 9.942963 4.323413 5.697822 19 C 6.537325 2.337022 2.342722 4.862739 4.317560 20 C 7.374199 4.107457 2.352177 4.144209 4.592575 21 C 5.820747 3.389043 5.775544 4.225168 1.341384 22 C 1.715217 6.012940 10.130351 5.046723 5.833826 23 C 7.481093 3.588159 1.340464 4.991878 4.852117 24 C 3.980967 7.643081 11.097080 5.128708 6.702780 25 C 7.009267 5.000044 6.173349 4.079727 2.086802 26 C 4.698244 8.733463 12.402021 6.498188 7.845041 27 C 4.972979 8.059240 11.025343 4.852664 6.795119 28 C 6.073532 10.008670 13.503764 7.428576 8.890168 29 C 6.290367 9.424197 12.245802 6.035256 7.975741 30 C 6.755826 10.317451 13.431758 7.228520 8.947100 31 C 8.189492 11.716394 14.696820 8.467694 10.209115 32 H 2.789253 2.387614 6.069613 3.304503 4.041603 33 H 3.266086 3.868807 7.410724 2.536899 2.078901 34 H 3.218270 2.282879 6.428938 3.350314 2.061191 35 H 4.400727 4.967903 6.900650 2.509855 5.192261 36 H 4.818379 3.950809 5.428167 3.122461 5.134172 37 H 3.891530 4.674723 7.063038 3.837431 5.915723 38 H 5.159546 4.537279 6.319380 0.973350 2.547303 39 H 6.419176 4.489492 4.494617 2.348395 3.908838 40 H 6.954873 2.580167 2.608440 5.832431 4.986914 41 H 8.326443 5.190380 2.590350 4.773606 5.422987 42 H 5.678581 2.971306 5.834076 4.872700 2.128557 43 H 2.451322 6.819969 11.090708 6.078818 6.631683 44 H 7.964993 5.999110 6.591418 4.682884 3.127576 45 H 4.423838 8.706749 12.639709 6.987910 8.074233 46 H 4.905130 7.435409 10.098991 3.924581 6.123334 47 H 6.774303 10.870447 14.500232 8.468488 9.803000 48 H 7.116542 9.901816 12.364749 6.203270 8.291395 6 7 8 9 10 6 N 0.000000 7 N 5.225869 0.000000 8 N 7.050950 2.253730 0.000000 9 N 7.614984 10.962662 13.054573 0.000000 10 C 3.213158 2.969873 4.411988 10.375835 0.000000 11 C 2.488391 4.469016 5.834476 10.047300 1.555552 12 C 3.592376 2.427822 3.601621 10.462399 1.547728 13 C 4.647823 3.293980 4.151081 11.798476 1.531824 14 C 2.992654 5.403296 6.895943 10.063503 2.546876 15 C 1.296412 4.946099 6.476978 8.869557 2.534520 16 C 5.515012 4.082971 4.243967 12.912430 2.561572 17 C 5.450016 3.618417 4.524832 12.160284 2.551367 18 C 1.380676 6.099508 7.854559 6.862603 4.405373 19 C 6.840352 4.972980 4.703164 14.202085 3.854631 20 C 6.787284 4.587319 4.959241 13.510428 3.842506 21 C 6.102751 2.198893 1.322927 12.521096 3.526189 22 C 2.315838 6.493858 7.949718 7.761664 4.760354 23 C 7.360942 5.157720 5.021935 14.446148 4.320736 24 C 2.460718 6.876596 8.793719 5.387719 5.527519 25 C 6.533273 1.321987 1.355548 12.115361 4.072717 26 C 3.739933 8.074394 9.904399 4.831552 6.815883 27 C 2.842290 6.701435 8.799358 4.832192 5.590213 28 C 4.878184 8.967306 10.885943 3.509129 7.921994 29 C 4.226586 7.749152 9.887655 3.508719 6.891346 30 C 5.071181 8.820880 10.877353 2.595980 7.953429 31 C 6.475105 9.980657 12.062898 1.158064 9.283657 32 H 3.328745 4.933562 5.913538 10.941458 2.140781 33 H 3.036748 2.721235 4.204784 9.492217 2.159784 34 H 3.998567 3.302576 3.914425 11.070246 2.200621 35 H 2.752497 5.337577 7.093749 9.273291 2.810083 36 H 4.032742 5.492434 6.787036 11.026176 2.769337 37 H 3.215047 6.409249 7.848692 10.085232 3.494375 38 H 3.798843 2.054861 4.152322 9.743699 1.936768 39 H 5.212546 3.575182 4.906202 11.446200 2.725264 40 H 7.583431 5.777001 5.185594 15.052835 4.715123 41 H 7.523155 5.201530 5.603416 13.908899 4.717988 42 H 6.402565 3.226334 2.155260 13.076978 3.916689 43 H 3.358764 7.324516 8.677483 7.724783 5.770812 44 H 7.266223 2.101917 2.151048 12.364403 4.910837 45 H 4.092558 8.464859 10.137015 5.635982 7.100534 46 H 2.470148 5.936522 8.096257 5.651319 4.807413 47 H 5.842885 9.924029 11.780546 3.489069 8.902935 48 H 4.861864 7.897990 10.099315 3.487736 7.225997 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059517 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839908 4.494281 17 C 3.548893 3.660676 1.395495 3.583534 4.888896 18 C 3.671030 4.426064 5.880671 4.269965 2.216375 19 C 4.441249 4.372684 2.449622 4.853323 5.829661 20 C 4.723399 4.816132 2.436818 4.643010 6.145140 21 C 4.797945 2.527898 3.431192 6.002858 5.394391 22 C 3.914093 4.506866 6.162549 4.777024 2.434704 23 C 5.056935 5.074039 2.788912 5.161394 6.512908 24 C 4.940221 5.573964 7.020009 5.312586 3.585403 25 C 5.598249 3.473944 4.010394 6.516031 6.180356 26 C 6.159371 6.719166 8.317392 6.569542 4.720260 27 C 5.225681 5.826500 7.025371 5.365160 4.128033 28 C 7.354585 7.858958 9.422860 7.643890 5.971497 29 C 6.589086 7.108318 8.299657 6.632249 5.513673 30 C 7.537821 8.027501 9.414129 7.669846 6.301561 31 C 8.921742 9.365535 10.722730 8.981864 7.721682 32 H 1.094982 2.806173 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642764 34 H 2.721737 1.089870 2.897504 4.203614 3.034237 35 H 2.160695 4.172802 3.509397 1.090494 2.738304 36 H 2.170084 4.239826 2.690725 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766776 3.750386 39 H 3.735666 3.917089 2.133652 3.578354 4.908652 40 H 5.159246 5.044453 3.426079 5.644754 6.480119 41 H 5.604433 5.735431 3.423563 5.339637 6.999262 42 H 4.942136 2.860751 3.752302 6.229772 5.529367 43 H 4.948824 5.364564 7.159269 5.825703 3.494257 44 H 6.457684 4.457044 4.797591 7.243219 7.037839 45 H 6.334146 6.888921 8.583814 6.863556 4.839081 46 H 4.581586 5.217738 6.174382 4.623748 3.728514 47 H 8.291667 8.766799 10.410593 8.612602 6.866388 48 H 7.060900 7.545621 8.550999 6.972909 6.151536 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767559 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402606 4.184862 6.871077 4.129558 4.804632 22 C 6.652765 7.247264 1.368387 8.008430 8.521727 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911406 7.745875 1.475047 9.258591 9.117029 25 C 4.534744 4.152856 7.385250 5.131163 4.785208 26 C 9.126271 9.106665 2.508023 10.487709 10.473748 27 C 8.100009 7.516485 2.484481 9.396006 8.888723 28 C 10.322354 10.101153 3.778897 11.675172 11.479562 29 C 9.423545 8.688059 3.763898 10.701169 10.047564 30 C 10.454795 9.913672 4.266648 11.771447 11.286288 31 C 11.808806 11.139384 5.704548 13.109991 12.500602 32 H 2.766071 3.847359 4.314956 3.986231 4.812348 33 H 4.123164 4.470967 3.661020 5.449162 5.722547 34 H 2.941937 4.209913 4.682392 4.229709 5.209676 35 H 4.550431 3.773949 4.072068 5.566399 4.932707 36 H 3.379811 2.959410 5.335496 4.154863 3.803474 37 H 4.573615 4.590054 4.289794 5.531352 5.540833 38 H 3.962456 2.850668 4.918423 5.012229 4.164727 39 H 3.355144 1.083636 6.547201 3.873198 2.148269 40 H 2.153577 3.872235 8.656952 1.082684 3.413447 41 H 3.839270 2.167378 8.869557 3.400619 1.083205 42 H 3.336158 4.693470 7.096400 3.998032 5.204700 43 H 7.568393 8.282369 2.213757 8.915574 9.545278 44 H 5.408975 4.672097 8.125675 5.877828 5.187694 45 H 9.249612 9.498265 2.735425 10.614459 10.840279 46 H 7.331500 6.551535 2.673655 8.582534 7.912735 47 H 11.258282 11.134496 4.655108 12.620061 12.511609 48 H 9.762775 8.771989 4.633949 10.984678 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838808 0.000000 23 C 4.756397 8.826559 0.000000 24 C 7.935966 2.536606 9.768552 0.000000 25 C 2.091641 7.702883 5.217588 8.163993 0.000000 26 C 9.019679 3.022341 11.072352 1.401398 9.329310 27 C 8.102164 3.766828 9.714420 1.400883 7.982185 28 C 10.096268 4.404156 12.175174 2.421991 10.203788 29 C 9.283160 4.948122 10.949262 2.422092 8.983874 30 C 10.214369 5.202872 12.118759 2.791739 10.045976 31 C 11.476839 6.616591 13.395765 4.229655 11.165103 32 H 4.769645 4.230352 4.839220 5.697246 5.924817 33 H 3.245561 3.817834 6.101950 4.694167 3.888760 34 H 2.642639 4.446233 5.187800 5.973802 4.134748 35 H 6.321472 4.870487 5.692971 4.864239 6.511045 36 H 5.984255 5.798383 4.301783 6.375711 6.461946 37 H 6.875030 4.677474 5.930373 5.330660 7.535834 38 H 3.770724 5.622576 5.056355 5.623919 3.250710 39 H 4.679920 7.217285 3.372181 7.354279 4.237062 40 H 4.581953 8.525228 2.163095 9.987339 5.830079 41 H 5.641218 9.388981 2.141594 9.781057 5.299120 42 H 1.081186 6.863242 4.882259 8.275327 3.152559 43 H 7.558679 1.079931 9.797257 2.941658 8.489022 44 H 3.136003 8.552058 5.751030 8.775858 1.080514 45 H 9.163929 2.726658 11.317428 2.162043 9.695446 46 H 7.456995 4.031375 8.803720 2.146765 7.220643 47 H 10.970562 5.067836 13.169762 3.406303 11.140413 48 H 9.612523 5.890386 11.101021 3.406751 9.088324 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805406 6.152861 8.075665 7.531887 8.391885 33 H 5.793995 4.973994 6.893734 6.218404 7.075082 34 H 7.004491 6.441767 8.237045 7.763117 8.570186 35 H 6.184678 4.663381 7.125227 5.846790 6.979261 36 H 7.651394 6.350140 8.709217 7.585782 8.679480 37 H 6.461314 5.534638 7.555009 6.775417 7.690678 38 H 6.962731 5.268597 7.825785 6.358715 7.562014 39 H 8.745074 6.945767 9.631634 8.025412 9.311108 40 H 11.158249 10.231451 12.394074 11.563451 12.578618 41 H 11.162332 9.422295 12.094420 10.502073 11.793532 42 H 9.289288 8.602816 10.445458 9.838474 10.693824 43 H 2.915839 4.304321 4.246508 5.302450 5.276725 44 H 9.947907 8.450063 10.721587 9.342834 10.443860 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400781 3.328657 0.000000 34 H 9.948919 2.561724 1.782501 0.000000 35 H 8.227840 3.061641 4.270745 4.700124 0.000000 36 H 9.964102 2.502124 4.748383 4.521421 1.777446 37 H 9.003278 2.487970 4.909417 4.831386 1.774742 38 H 8.742580 4.038741 2.568721 3.507329 3.451259 39 H 10.468102 4.301947 4.513873 4.670640 3.444757 40 H 13.943655 4.520841 6.127501 4.696106 6.452386 41 H 12.943711 5.786633 6.577093 6.217059 5.484000 42 H 12.002972 4.678385 3.636199 2.534513 6.707321 43 H 6.618754 5.166374 4.632652 5.208072 5.933088 44 H 11.474905 6.864968 4.778419 5.186551 7.124941 45 H 4.587306 6.825585 5.997947 7.008205 6.640066 46 H 4.600529 5.593217 4.470816 5.942104 3.823052 47 H 2.674481 8.950897 7.788167 9.076933 8.139928 48 H 2.673190 8.068398 6.704295 8.303089 6.075145 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964527 4.801581 0.000000 39 H 3.097202 4.633680 2.389006 0.000000 40 H 4.973718 6.199895 5.988072 4.955817 0.000000 41 H 4.461143 6.230690 4.723859 2.501634 4.297755 42 H 6.204793 6.991363 4.582096 5.345882 4.213209 43 H 6.842567 5.654545 6.600938 8.272245 9.366267 44 H 7.148837 8.296944 3.767693 4.597785 6.605419 45 H 7.950995 6.661048 7.482517 9.248839 11.197191 46 H 5.534280 4.945480 4.347597 5.923998 9.469600 47 H 9.689409 8.460486 8.859930 10.691189 13.301845 48 H 7.841392 7.199174 6.451443 8.004083 11.903501 41 42 43 44 45 41 H 0.000000 42 H 6.127470 0.000000 43 H 10.431399 7.514608 0.000000 44 H 5.501815 4.169017 9.341510 0.000000 45 H 11.600511 9.311818 2.266665 10.393351 0.000000 46 H 8.400487 8.024967 4.774340 7.656880 4.295509 47 H 13.147522 11.272966 4.702315 11.668724 2.461121 48 H 10.446427 10.258295 6.322346 9.332819 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617291 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911588922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3361 2949. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000828 -0.000003376 -0.000002038 2 9 0.000000527 -0.000002425 -0.000000070 3 9 -0.000000300 0.000001283 0.000000715 4 8 -0.000000363 0.000001419 0.000000688 5 7 -0.000000026 -0.000001176 0.000003187 6 7 -0.000000028 -0.000000343 -0.000001555 7 7 -0.000000175 0.000000322 0.000003939 8 7 0.000000067 -0.000001228 0.000005458 9 7 -0.000000548 0.000002733 -0.000001202 10 6 0.000000039 -0.000000013 0.000000268 11 6 0.000000204 -0.000000406 -0.000001499 12 6 0.000000259 -0.000001439 0.000001478 13 6 -0.000000068 0.000000368 0.000000386 14 6 -0.000000038 0.000001018 -0.000002724 15 6 0.000000454 -0.000000860 -0.000001733 16 6 0.000000151 -0.000000878 0.000000217 17 6 -0.000000492 0.000001926 0.000000658 18 6 0.000000305 -0.000001193 -0.000001810 19 6 0.000000067 -0.000000606 0.000000251 20 6 -0.000000538 0.000002255 0.000000836 21 6 0.000000092 -0.000001967 0.000003912 22 6 0.000000662 -0.000002621 -0.000001815 23 6 -0.000000238 0.000000984 0.000000625 24 6 0.000000228 -0.000000323 -0.000001633 25 6 -0.000000482 0.000000019 0.000005239 26 6 0.000000449 -0.000001101 -0.000002013 27 6 -0.000000225 0.000001325 -0.000001213 28 6 0.000000149 -0.000000328 -0.000001971 29 6 -0.000000339 0.000002083 -0.000000969 30 6 -0.000000168 0.000001281 -0.000001438 31 6 -0.000000352 0.000002100 -0.000001315 32 1 0.000000421 -0.000001434 -0.000001907 33 1 0.000000199 -0.000001425 0.000001596 34 1 0.000000475 -0.000002582 0.000001049 35 1 -0.000000287 0.000002004 -0.000002388 36 1 -0.000000160 0.000001477 -0.000002676 37 1 0.000000100 0.000000665 -0.000004025 38 1 -0.000000454 0.000001541 0.000001898 39 1 -0.000000664 0.000002910 0.000000869 40 1 0.000000345 -0.000001597 0.000000146 41 1 -0.000000808 0.000003485 0.000001065 42 1 0.000000464 -0.000003135 0.000003462 43 1 0.000000950 -0.000003713 -0.000002083 44 1 -0.000000595 0.000001030 0.000006265 45 1 0.000000648 -0.000002357 -0.000002478 46 1 -0.000000382 0.000001923 -0.000000791 47 1 0.000000345 -0.000000967 -0.000002262 48 1 -0.000000697 0.000003343 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006265 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000045 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= -2.96D-11 DEPred=-1.55D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00260 0.00309 0.00451 0.00548 Eigenvalues --- 0.00775 0.00939 0.01292 0.01431 0.01478 Eigenvalues --- 0.01545 0.01803 0.01928 0.02085 0.02099 Eigenvalues --- 0.02148 0.02151 0.02177 0.02185 0.02187 Eigenvalues --- 0.02197 0.02200 0.02210 0.02216 0.02237 Eigenvalues --- 0.02261 0.02272 0.02282 0.02295 0.02311 Eigenvalues --- 0.02490 0.02510 0.02522 0.02805 0.04044 Eigenvalues --- 0.04874 0.05098 0.05249 0.05640 0.05664 Eigenvalues --- 0.05716 0.05816 0.06711 0.07046 0.07088 Eigenvalues --- 0.07726 0.08501 0.08591 0.09221 0.12406 Eigenvalues --- 0.14292 0.14881 0.15803 0.15953 0.15971 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16008 Eigenvalues --- 0.16022 0.16029 0.16090 0.16281 0.17170 Eigenvalues --- 0.17512 0.19535 0.20231 0.20383 0.22081 Eigenvalues --- 0.22465 0.22739 0.23328 0.23834 0.24075 Eigenvalues --- 0.24305 0.24355 0.24874 0.24953 0.25002 Eigenvalues --- 0.25334 0.25660 0.25981 0.26697 0.27713 Eigenvalues --- 0.28250 0.28756 0.29472 0.30525 0.31459 Eigenvalues --- 0.32552 0.33646 0.33857 0.34162 0.34547 Eigenvalues --- 0.34560 0.34583 0.34724 0.34917 0.35119 Eigenvalues --- 0.35477 0.35488 0.35553 0.35597 0.35645 Eigenvalues --- 0.35656 0.35739 0.35892 0.36119 0.36358 Eigenvalues --- 0.37140 0.39725 0.40725 0.41943 0.42571 Eigenvalues --- 0.42860 0.43329 0.44232 0.45894 0.46057 Eigenvalues --- 0.46735 0.46846 0.47305 0.47514 0.47649 Eigenvalues --- 0.48046 0.49202 0.49644 0.50401 0.52422 Eigenvalues --- 0.52934 0.53318 0.54845 0.56645 0.60468 Eigenvalues --- 0.64651 0.65463 1.29715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.51005974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54659 0.45341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 0.00000 3.29657 R2 3.24129 -0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 0.00000 -0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64728 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07691 0.00000 -0.00000 0.00000 -0.00000 2.07691 A72 2.10578 -0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12665 D5 -2.90086 0.00000 -0.00000 0.00000 -0.00000 -2.90086 D6 -0.82200 -0.00000 -0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 0.00000 -0.00000 1.29999 D8 3.02898 -0.00000 0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 -0.00000 -1.01976 D11 1.05770 0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 0.00000 -0.00000 -0.00000 1.96670 D14 -2.23902 0.00000 0.00000 -0.00000 -0.00000 -2.23902 D15 -0.16976 0.00000 0.00000 -0.00000 -0.00000 -0.16976 D16 -0.01977 -0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 0.00000 -0.00000 -3.01910 D19 0.12976 -0.00000 -0.00000 0.00000 0.00000 0.12976 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 -0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 -0.00000 -0.00000 -0.00000 1.22383 D32 -3.00988 -0.00000 -0.00000 -0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84226 -0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 -0.00000 -0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86190 -0.00000 -0.00000 0.00000 0.00000 1.86190 D64 -1.28325 -0.00000 -0.00000 -0.00000 -0.00000 -1.28325 D65 -2.25643 -0.00000 -0.00000 0.00000 0.00000 -2.25643 D66 0.88160 -0.00000 -0.00000 -0.00000 -0.00000 0.88160 D67 -0.17299 -0.00000 -0.00000 0.00000 0.00000 -0.17299 D68 2.96505 -0.00000 -0.00000 -0.00000 -0.00000 2.96505 D69 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95742 -0.00000 -0.00001 0.00000 -0.00001 -2.95742 D90 0.18424 -0.00000 -0.00001 0.00000 -0.00001 0.18423 D91 0.19227 -0.00000 -0.00001 0.00000 -0.00001 0.19226 D92 -2.94926 -0.00000 -0.00001 0.00000 -0.00001 -2.94927 D93 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02097 -0.00000 -0.00000 -0.00000 -0.00000 0.02097 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12444 0.00000 0.00000 -0.00000 0.00000 3.12444 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.472616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758484 -1.549777 2.613163 2 9 0 -3.555805 -0.925759 1.739892 3 9 0 -6.938355 -0.987078 -1.492544 4 8 0 -0.783353 0.307700 -1.220974 5 7 0 -2.204881 2.004749 0.785040 6 7 0 1.569471 -1.036502 0.238554 7 7 0 -1.995500 2.742856 -0.324626 8 7 0 -3.831055 3.466082 0.764860 9 7 0 8.697599 0.778809 -1.731832 10 6 0 -1.506804 -0.179104 -0.116114 11 6 0 -0.867425 -1.537317 0.291557 12 6 0 -1.388669 0.834276 1.047745 13 6 0 -2.976217 -0.397401 -0.489821 14 6 0 -0.783729 -2.490956 -0.902928 15 6 0 0.499032 -1.348831 0.899836 16 6 0 -3.934696 -0.765122 0.452722 17 6 0 -3.419994 -0.236729 -1.803082 18 6 0 2.669533 -0.932282 1.066364 19 6 0 -5.270005 -0.969414 0.152036 20 6 0 -4.751633 -0.432653 -2.158575 21 6 0 -3.307934 2.438380 1.413173 22 6 0 2.416826 -1.173172 2.389465 23 6 0 -5.651479 -0.795737 -1.169771 24 6 0 3.974362 -0.574136 0.479071 25 6 0 -2.994492 3.608082 -0.292263 26 6 0 5.158480 -0.666175 1.222918 27 6 0 4.034966 -0.132535 -0.849006 28 6 0 6.375840 -0.317058 0.660342 29 6 0 5.247849 0.217593 -1.423014 30 6 0 6.421630 0.126977 -0.666847 31 6 0 7.682346 0.488020 -1.256631 32 1 0 -1.519062 -1.968844 1.058460 33 1 0 -0.344496 1.144795 1.133285 34 1 0 -1.720153 0.407383 1.994158 35 1 0 -0.125942 -2.073321 -1.665866 36 1 0 -1.773979 -2.651247 -1.335275 37 1 0 -0.383426 -3.454995 -0.582174 38 1 0 -1.027226 1.242313 -1.341123 39 1 0 -2.694800 0.040858 -2.558929 40 1 0 -5.980315 -1.250617 0.919232 41 1 0 -5.092958 -0.308946 -3.179127 42 1 0 -3.676129 1.985253 2.323157 43 1 0 3.096208 -1.142912 3.228378 44 1 0 -3.115918 4.364868 -1.053868 45 1 0 5.135645 -1.024176 2.246361 46 1 0 3.118246 -0.065392 -1.422730 47 1 0 7.289920 -0.391493 1.238426 48 1 0 5.291591 0.561502 -2.450296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530793 4.239651 6.295574 0.000000 5 N 4.975764 3.365207 6.045179 2.987442 0.000000 6 N 2.561234 5.341792 8.682295 3.077805 4.877868 7 N 5.885722 4.489490 6.301448 2.864040 1.349073 8 N 7.045490 4.507185 5.880630 4.817406 2.186399 9 N 9.345097 12.849294 15.737175 9.506386 11.256183 10 C 3.802529 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351532 2.387238 3.818186 12 C 3.569945 2.876330 6.369412 2.406403 1.450939 13 C 4.990438 2.363622 4.129371 2.416693 2.826757 14 C 3.953117 4.137481 6.363074 2.816670 5.008021 15 C 1.744472 4.162498 7.821066 2.981014 4.309388 16 C 5.225813 1.351358 3.585428 3.726013 3.282511 17 C 6.219886 3.611906 3.610862 2.754474 3.633056 18 C 2.534954 6.261671 9.942963 4.323412 5.697825 19 C 6.537328 2.337022 2.342722 4.862739 4.317560 20 C 7.374201 4.107457 2.352177 4.144209 4.592574 21 C 5.820750 3.389044 5.775544 4.225167 1.341384 22 C 1.715217 6.012943 10.130352 5.046721 5.833827 23 C 7.481095 3.588159 1.340464 4.991878 4.852117 24 C 3.980967 7.643084 11.097080 5.128707 6.702785 25 C 7.009268 5.000044 6.173348 4.079726 2.086802 26 C 4.698244 8.733466 12.402021 6.498186 7.845041 27 C 4.972980 8.059244 11.025341 4.852666 6.795130 28 C 6.073532 10.008672 13.503763 7.428574 8.890170 29 C 6.290367 9.424201 12.245800 6.035257 7.975752 30 C 6.755827 10.317454 13.431756 7.228520 8.947106 31 C 8.189493 11.716398 14.696818 8.467694 10.209121 32 H 2.789254 2.387614 6.069614 3.304503 4.041602 33 H 3.266086 3.868808 7.410724 2.536899 2.078901 34 H 3.218273 2.282880 6.428938 3.350314 2.061191 35 H 4.400727 4.967901 6.900647 2.509856 5.192262 36 H 4.818379 3.950806 5.428164 3.122463 5.134171 37 H 3.891529 4.674721 7.063036 3.837432 5.915723 38 H 5.159545 4.537280 6.319380 0.973350 2.547303 39 H 6.419176 4.489492 4.494617 2.348395 3.908838 40 H 6.954877 2.580167 2.608440 5.832431 4.986914 41 H 8.326444 5.190380 2.590350 4.773606 5.422987 42 H 5.678585 2.971307 5.834076 4.872700 2.128557 43 H 2.451322 6.819973 11.090709 6.078815 6.631683 44 H 7.964994 5.999111 6.591418 4.682884 3.127576 45 H 4.423838 8.706751 12.639710 6.987907 8.074230 46 H 4.905131 7.435413 10.098990 3.924586 6.123350 47 H 6.774302 10.870449 14.500231 8.468486 9.802999 48 H 7.116543 9.901821 12.364747 6.203273 8.291409 6 7 8 9 10 6 N 0.000000 7 N 5.225872 0.000000 8 N 7.050954 2.253730 0.000000 9 N 7.614984 10.962668 13.054581 0.000000 10 C 3.213159 2.969874 4.411988 10.375837 0.000000 11 C 2.488391 4.469017 5.834477 10.047300 1.555552 12 C 3.592380 2.427822 3.601621 10.462405 1.547728 13 C 4.647823 3.293980 4.151081 11.798476 1.531824 14 C 2.992652 5.403296 6.895942 10.063500 2.546876 15 C 1.296412 4.946099 6.476979 8.869556 2.534521 16 C 5.515013 4.082972 4.243968 12.912431 2.561572 17 C 5.450016 3.618417 4.524832 12.160282 2.551367 18 C 1.380676 6.099510 7.854563 6.862603 4.405374 19 C 6.840353 4.972981 4.703164 14.202085 3.854631 20 C 6.787283 4.587319 4.959241 13.510425 3.842506 21 C 6.102755 2.198893 1.322927 12.521104 3.526189 22 C 2.315838 6.493857 7.949719 7.761664 4.760353 23 C 7.360942 5.157721 5.021935 14.446147 4.320736 24 C 2.460718 6.876600 8.793724 5.387719 5.527520 25 C 6.533276 1.321987 1.355548 12.115368 4.072717 26 C 3.739933 8.074393 9.904399 4.831552 6.815883 27 C 2.842289 6.701445 8.799369 4.832192 5.590216 28 C 4.878185 8.967305 10.885944 3.509129 7.921994 29 C 4.226586 7.749162 9.887668 3.508719 6.891349 30 C 5.071181 8.820886 10.877360 2.595980 7.953431 31 C 6.475105 9.980663 12.062906 1.158064 9.283659 32 H 3.328745 4.933562 5.913538 10.941457 2.140781 33 H 3.036753 2.721234 4.204784 9.492225 2.159784 34 H 3.998572 3.302576 3.914425 11.070254 2.200621 35 H 2.752496 5.337577 7.093749 9.273289 2.810083 36 H 4.032741 5.492434 6.787035 11.026173 2.769337 37 H 3.215045 6.409249 7.848691 10.085229 3.494375 38 H 3.798844 2.054861 4.152322 9.743701 1.936768 39 H 5.212544 3.575182 4.906201 11.446196 2.725264 40 H 7.583432 5.777002 5.185595 15.052836 4.715123 41 H 7.523154 5.201530 5.603415 13.908895 4.717988 42 H 6.402570 3.226334 2.155260 13.076987 3.916689 43 H 3.358764 7.324515 8.677483 7.724784 5.770812 44 H 7.266225 2.101917 2.151048 12.364410 4.910836 45 H 4.092559 8.464853 10.137010 5.635982 7.100533 46 H 2.470146 5.936538 8.096273 5.651319 4.807417 47 H 5.842886 9.924026 11.780545 3.489069 8.902934 48 H 4.861863 7.898005 10.099331 3.487736 7.226000 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839906 4.494282 17 C 3.548893 3.660675 1.395495 3.583533 4.888895 18 C 3.671030 4.426068 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853320 5.829662 20 C 4.723399 4.816132 2.436818 4.643008 6.145140 21 C 4.797945 2.527898 3.431192 6.002857 5.394393 22 C 3.914093 4.506867 6.162550 4.777024 2.434704 23 C 5.056935 5.074039 2.788912 5.161392 6.512908 24 C 4.940221 5.573968 7.020010 5.312585 3.585403 25 C 5.598249 3.473944 4.010394 6.516031 6.180356 26 C 6.159372 6.719167 8.317392 6.569544 4.720260 27 C 5.225680 5.826509 7.025372 5.365155 4.128033 28 C 7.354585 7.858960 9.422860 7.643891 5.971497 29 C 6.589085 7.108327 8.299658 6.632244 5.513672 30 C 7.537820 8.027507 9.414129 7.669844 6.301561 31 C 8.921741 9.365541 10.722730 8.981862 7.721682 32 H 1.094982 2.806172 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642765 34 H 2.721737 1.089870 2.897504 4.203613 3.034240 35 H 2.160695 4.172803 3.509395 1.090494 2.738304 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227619 2.450271 2.685506 3.766777 3.750385 39 H 3.735666 3.917089 2.133652 3.578354 4.908651 40 H 5.159246 5.044453 3.426079 5.644751 6.480120 41 H 5.604433 5.735431 3.423563 5.339636 6.999261 42 H 4.942136 2.860751 3.752301 6.229771 5.529370 43 H 4.948824 5.364564 7.159269 5.825703 3.494257 44 H 6.457683 4.457044 4.797590 7.243219 7.037839 45 H 6.334148 6.888919 8.583813 6.863560 4.839082 46 H 4.581584 5.217751 6.174384 4.623739 3.728513 47 H 8.291667 8.766799 10.410592 8.612604 6.866389 48 H 7.060898 7.545633 8.551000 6.972903 6.151535 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767558 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402606 4.184861 6.871081 4.129558 4.804631 22 C 6.652767 7.247264 1.368387 8.008432 8.521727 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911408 7.745874 1.475047 9.258592 9.117027 25 C 4.534744 4.152854 7.385252 5.131163 4.785207 26 C 9.126272 9.106663 2.508023 10.487710 10.473747 27 C 8.100011 7.516484 2.484481 9.396007 8.888721 28 C 10.322355 10.101151 3.778898 11.675173 11.479560 29 C 9.423547 8.688058 3.763899 10.701169 10.047562 30 C 10.454796 9.913671 4.266648 11.771448 11.286286 31 C 11.808807 11.139382 5.704548 13.109991 12.500599 32 H 2.766071 3.847360 4.314956 3.986232 4.812350 33 H 4.123164 4.470967 3.661024 5.449162 5.722547 34 H 2.941937 4.209913 4.682397 4.229709 5.209676 35 H 4.550429 3.773946 4.072067 5.566396 4.932704 36 H 3.379807 2.959409 5.335496 4.154860 3.803472 37 H 4.573614 4.590054 4.289793 5.531350 5.540832 38 H 3.962456 2.850668 4.918423 5.012229 4.164727 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839270 2.167378 8.869555 3.400619 1.083205 42 H 3.336157 4.693469 7.096405 3.998032 5.204699 43 H 7.568394 8.282369 2.213757 8.915577 9.545278 44 H 5.408975 4.672096 8.125677 5.877828 5.187693 45 H 9.249613 9.498264 2.735425 10.614460 10.840278 46 H 7.331503 6.551534 2.673655 8.582535 7.912733 47 H 11.258282 11.134494 4.655108 12.620062 12.511607 48 H 9.762777 8.771988 4.633949 10.984679 10.096524 21 22 23 24 25 21 C 0.000000 22 C 6.838810 0.000000 23 C 4.756397 8.826560 0.000000 24 C 7.935971 2.536606 9.768552 0.000000 25 C 2.091640 7.702883 5.217588 8.163996 0.000000 26 C 9.019680 3.022341 11.072351 1.401398 9.329309 27 C 8.102175 3.766829 9.714419 1.400883 7.982196 28 C 10.096270 4.404156 12.175173 2.421991 10.203789 29 C 9.283171 4.948122 10.949261 2.422092 8.983885 30 C 10.214377 5.202873 12.118758 2.791739 10.045983 31 C 11.476847 6.616591 13.395763 4.229655 11.165110 32 H 4.769645 4.230352 4.839221 5.697246 5.924817 33 H 3.245561 3.817834 6.101950 4.694173 3.888760 34 H 2.642639 4.446236 5.187800 5.973807 4.134748 35 H 6.321471 4.870487 5.692968 4.864238 6.511045 36 H 5.984254 5.798383 4.301780 6.375710 6.461945 37 H 6.875030 4.677475 5.930371 5.330658 7.535833 38 H 3.770723 5.622574 5.056355 5.623920 3.250709 39 H 4.679919 7.217283 3.372181 7.354276 4.237060 40 H 4.581954 8.525231 2.163095 9.987341 5.830079 41 H 5.641217 9.388981 2.141594 9.781055 5.299118 42 H 1.081186 6.863246 4.882259 8.275334 3.152559 43 H 7.558681 1.079931 9.797258 2.941658 8.489021 44 H 3.136003 8.552057 5.751030 8.775861 1.080514 45 H 9.163926 2.726657 11.317429 2.162043 9.695440 46 H 7.457011 4.031376 8.803719 2.146765 7.220660 47 H 10.970562 5.067835 13.169762 3.406303 11.140410 48 H 9.612539 5.890386 11.101019 3.406751 9.088341 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805407 6.152860 8.075665 7.531886 8.391885 33 H 5.793996 4.974006 6.893737 6.218415 7.075090 34 H 7.004493 6.441777 8.237049 7.763126 8.570193 35 H 6.184679 4.663375 7.125228 5.846785 6.979259 36 H 7.651396 6.350135 8.709218 7.585777 8.679478 37 H 6.461316 5.534631 7.555010 6.775410 7.690675 38 H 6.962729 5.268602 7.825783 6.358720 7.562015 39 H 8.745071 6.945765 9.631631 8.025410 9.311105 40 H 11.158251 10.231453 12.394076 11.563452 12.578619 41 H 11.162330 9.422292 12.094417 10.502070 11.793529 42 H 9.289290 8.602827 10.445462 9.838486 10.693833 43 H 2.915838 4.304323 4.246508 5.302451 5.276725 44 H 9.947905 8.450074 10.721586 9.342845 10.443866 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400789 3.328656 0.000000 34 H 9.948926 2.561723 1.782501 0.000000 35 H 8.227838 3.061641 4.270747 4.700125 0.000000 36 H 9.964100 2.502124 4.748384 4.521420 1.777446 37 H 9.003275 2.487970 4.909418 4.831386 1.774742 38 H 8.742582 4.038741 2.568721 3.507329 3.451260 39 H 10.468099 4.301948 4.513873 4.670640 3.444755 40 H 13.943656 4.520842 6.127501 4.696106 6.452383 41 H 12.943707 5.786635 6.577093 6.217059 5.483997 42 H 12.002981 4.678384 3.636199 2.534513 6.707321 43 H 6.618754 5.166374 4.632651 5.208075 5.933088 44 H 11.474911 6.864968 4.778419 5.186551 7.124940 45 H 4.587306 6.825587 5.997943 7.008205 6.640070 46 H 4.600529 5.593215 4.470833 5.942116 3.823042 47 H 2.674481 8.950898 7.788167 9.076934 8.139931 48 H 2.673190 8.068396 6.704309 8.303101 6.075137 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801582 0.000000 39 H 3.097203 4.633680 2.389006 0.000000 40 H 4.973714 6.199892 5.988072 4.955817 0.000000 41 H 4.461142 6.230689 4.723859 2.501634 4.297755 42 H 6.204791 6.991362 4.582096 5.345881 4.213209 43 H 6.842567 5.654546 6.600935 8.272243 9.366270 44 H 7.148837 8.296944 3.767692 4.597784 6.605420 45 H 7.951000 6.661055 7.482513 9.248837 11.197193 46 H 5.534272 4.945468 4.347607 5.923997 9.469602 47 H 9.689411 8.460489 8.859927 10.691186 13.301846 48 H 7.841385 7.199163 6.451451 8.004081 11.903502 41 42 43 44 45 41 H 0.000000 42 H 6.127469 0.000000 43 H 10.431398 7.514612 0.000000 44 H 5.501814 4.169017 9.341508 0.000000 45 H 11.600509 9.311817 2.266663 10.393344 0.000000 46 H 8.400484 8.024983 4.774342 7.656897 4.295509 47 H 13.147519 11.272967 4.702314 11.668721 2.461121 48 H 10.446423 10.258310 6.322347 9.332836 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909731115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1314 390. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000740 -0.000002993 -0.000001997 2 9 0.000000546 -0.000002412 -0.000000052 3 9 -0.000000296 0.000001291 0.000000727 4 8 -0.000000352 0.000001378 0.000000695 5 7 -0.000000023 -0.000001158 0.000003258 6 7 -0.000000193 -0.000000177 -0.000001516 7 7 -0.000000310 0.000000183 0.000003783 8 7 -0.000000048 -0.000001392 0.000005355 9 7 -0.000000545 0.000002751 -0.000001193 10 6 0.000000061 -0.000000026 0.000000275 11 6 0.000000224 -0.000000430 -0.000001488 12 6 0.000000264 -0.000001499 0.000001481 13 6 -0.000000058 0.000000379 0.000000409 14 6 -0.000000048 0.000001032 -0.000002741 15 6 0.000000582 -0.000001164 -0.000001840 16 6 0.000000135 -0.000000881 0.000000202 17 6 -0.000000505 0.000001921 0.000000641 18 6 0.000000215 -0.000001066 -0.000001833 19 6 0.000000046 -0.000000595 0.000000244 20 6 -0.000000531 0.000002252 0.000000843 21 6 0.000000157 -0.000001878 0.000003982 22 6 0.000000724 -0.000002948 -0.000001766 23 6 -0.000000237 0.000000983 0.000000623 24 6 0.000000263 -0.000000292 -0.000001618 25 6 -0.000000321 0.000000235 0.000005386 26 6 0.000000534 -0.000001162 -0.000001988 27 6 -0.000000212 0.000001400 -0.000001289 28 6 0.000000177 -0.000000322 -0.000002114 29 6 -0.000000226 0.000002128 -0.000000903 30 6 -0.000000142 0.000001296 -0.000001445 31 6 -0.000000497 0.000002048 -0.000001258 32 1 0.000000413 -0.000001424 -0.000001912 33 1 0.000000204 -0.000001422 0.000001594 34 1 0.000000482 -0.000002580 0.000001048 35 1 -0.000000294 0.000001993 -0.000002387 36 1 -0.000000151 0.000001466 -0.000002678 37 1 0.000000103 0.000000668 -0.000004027 38 1 -0.000000451 0.000001549 0.000001889 39 1 -0.000000668 0.000002897 0.000000866 40 1 0.000000346 -0.000001588 0.000000146 41 1 -0.000000806 0.000003480 0.000001063 42 1 0.000000485 -0.000003120 0.000003456 43 1 0.000000976 -0.000003746 -0.000002074 44 1 -0.000000602 0.000001021 0.000006251 45 1 0.000000638 -0.000002409 -0.000002490 46 1 -0.000000407 0.000001960 -0.000000771 47 1 0.000000327 -0.000001013 -0.000002273 48 1 -0.000000719 0.000003383 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000051 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= 2.73D-12 DEPred=-7.47D-12 R=-3.65D-01 Trust test=-3.65D-01 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00248 0.00368 0.00504 0.00548 Eigenvalues --- 0.00808 0.00933 0.01252 0.01427 0.01477 Eigenvalues --- 0.01544 0.01807 0.01930 0.02088 0.02100 Eigenvalues --- 0.02148 0.02152 0.02180 0.02185 0.02191 Eigenvalues --- 0.02197 0.02202 0.02210 0.02215 0.02237 Eigenvalues --- 0.02261 0.02272 0.02281 0.02300 0.02340 Eigenvalues --- 0.02474 0.02504 0.02547 0.02804 0.04044 Eigenvalues --- 0.04872 0.05106 0.05242 0.05639 0.05666 Eigenvalues --- 0.05714 0.05827 0.06691 0.06944 0.06994 Eigenvalues --- 0.07698 0.08440 0.08626 0.09216 0.12410 Eigenvalues --- 0.14086 0.14956 0.15908 0.15949 0.15969 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16007 Eigenvalues --- 0.16030 0.16051 0.16119 0.16278 0.17184 Eigenvalues --- 0.17399 0.19394 0.20381 0.20646 0.22080 Eigenvalues --- 0.22464 0.22741 0.23335 0.23848 0.24046 Eigenvalues --- 0.24297 0.24410 0.24853 0.24952 0.24997 Eigenvalues --- 0.25325 0.25648 0.25969 0.26714 0.27699 Eigenvalues --- 0.28224 0.28792 0.29479 0.30621 0.31398 Eigenvalues --- 0.32570 0.33633 0.33903 0.34161 0.34546 Eigenvalues --- 0.34567 0.34585 0.34716 0.34918 0.35101 Eigenvalues --- 0.35476 0.35489 0.35561 0.35591 0.35638 Eigenvalues --- 0.35651 0.35721 0.35890 0.36133 0.36365 Eigenvalues --- 0.37034 0.39505 0.40504 0.41950 0.42513 Eigenvalues --- 0.42793 0.43361 0.44205 0.45812 0.46008 Eigenvalues --- 0.46705 0.46905 0.47260 0.47503 0.47652 Eigenvalues --- 0.48024 0.49208 0.49472 0.50186 0.52570 Eigenvalues --- 0.52971 0.53251 0.54840 0.56663 0.60432 Eigenvalues --- 0.64713 0.65376 1.29772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.55280895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55445 0.44555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 -0.00000 0.00000 0.00000 3.29657 R2 3.24129 -0.00000 0.00000 -0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 -0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 -0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07691 0.00000 0.00000 0.00000 0.00000 2.07691 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12665 0.00000 0.00000 -0.00000 -0.00000 3.12665 D5 -2.90086 -0.00000 0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82200 0.00000 -0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00000 1.05770 D12 3.12696 0.00000 0.00000 0.00000 0.00000 3.12696 D13 1.96670 0.00000 0.00000 0.00000 0.00000 1.96670 D14 -2.23902 0.00000 0.00000 0.00000 0.00000 -2.23902 D15 -0.16976 0.00000 0.00000 0.00000 0.00000 -0.16976 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 -0.00000 -0.00000 -3.01910 D19 0.12976 -0.00000 -0.00000 -0.00000 -0.00000 0.12975 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22383 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00988 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99580 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96541 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 -0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86190 0.00000 -0.00000 0.00000 0.00000 1.86190 D64 -1.28325 0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25643 0.00000 -0.00000 0.00000 0.00000 -2.25643 D66 0.88160 0.00000 0.00000 0.00000 0.00000 0.88160 D67 -0.17299 0.00000 -0.00000 0.00000 0.00000 -0.17299 D68 2.96505 0.00000 0.00000 0.00000 0.00000 2.96505 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95742 0.00000 0.00000 -0.00000 0.00000 -2.95742 D90 0.18423 0.00000 0.00000 0.00000 0.00000 0.18423 D91 0.19226 0.00000 0.00000 0.00000 0.00000 0.19226 D92 -2.94927 0.00000 0.00000 0.00000 0.00000 -2.94927 D93 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02097 0.00000 0.00000 0.00000 0.00000 0.02097 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00346 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12444 0.00000 -0.00000 0.00000 0.00000 3.12444 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.349506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549785 2.613161 2 9 0 -3.555803 -0.925752 1.739895 3 9 0 -6.938359 -0.987071 -1.492534 4 8 0 -0.783354 0.307691 -1.220981 5 7 0 -2.204874 2.004748 0.785033 6 7 0 1.569469 -1.036506 0.238552 7 7 0 -1.995496 2.742851 -0.324635 8 7 0 -3.831042 3.466087 0.764859 9 7 0 8.697595 0.778828 -1.731822 10 6 0 -1.506803 -0.179109 -0.116118 11 6 0 -0.867427 -1.537322 0.291554 12 6 0 -1.388663 0.834274 1.047738 13 6 0 -2.976218 -0.397403 -0.489822 14 6 0 -0.783732 -2.490963 -0.902930 15 6 0 0.499030 -1.348837 0.899834 16 6 0 -3.934696 -0.765118 0.452725 17 6 0 -3.419997 -0.236734 -1.803081 18 6 0 2.669530 -0.932287 1.066363 19 6 0 -5.270007 -0.969407 0.152043 20 6 0 -4.751638 -0.432656 -2.158571 21 6 0 -3.307921 2.438385 1.413172 22 6 0 2.416824 -1.173179 2.389463 23 6 0 -5.651482 -0.795733 -1.169763 24 6 0 3.974360 -0.574137 0.479071 25 6 0 -2.994484 3.608082 -0.292269 26 6 0 5.158478 -0.666179 1.222919 27 6 0 4.034963 -0.132527 -0.849003 28 6 0 6.375837 -0.317057 0.660345 29 6 0 5.247846 0.217606 -1.423008 30 6 0 6.421627 0.126986 -0.666842 31 6 0 7.682343 0.488034 -1.256623 32 1 0 -1.519064 -1.968848 1.058457 33 1 0 -0.344489 1.144790 1.133274 34 1 0 -1.720145 0.407383 1.994153 35 1 0 -0.125944 -2.073329 -1.665868 36 1 0 -1.773982 -2.651252 -1.335278 37 1 0 -0.383431 -3.455002 -0.582176 38 1 0 -1.027225 1.242304 -1.341132 39 1 0 -2.694804 0.040848 -2.558931 40 1 0 -5.980315 -1.250605 0.919241 41 1 0 -5.092965 -0.308950 -3.179123 42 1 0 -3.676112 1.985262 2.323160 43 1 0 3.096205 -1.142921 3.228377 44 1 0 -3.115912 4.364866 -1.053875 45 1 0 5.135643 -1.024186 2.246359 46 1 0 3.118243 -0.065382 -1.422726 47 1 0 7.289917 -0.391495 1.238428 48 1 0 5.291588 0.561520 -2.450288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530797 4.239651 6.295573 0.000000 5 N 4.975764 3.365204 6.045178 2.987443 0.000000 6 N 2.561234 5.341789 8.682295 3.077805 4.877862 7 N 5.885725 4.489486 6.301444 2.864040 1.349073 8 N 7.045489 4.507183 5.880635 4.817409 2.186399 9 N 9.345097 12.849287 15.737177 9.506383 11.256166 10 C 3.802530 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114334 6.351533 2.387238 3.818186 12 C 3.569946 2.876329 6.369412 2.406403 1.450939 13 C 4.990437 2.363622 4.129371 2.416693 2.826757 14 C 3.953116 4.137485 6.363078 2.816668 5.008022 15 C 1.744472 4.162496 7.821065 2.981015 4.309387 16 C 5.225810 1.351358 3.585428 3.726012 3.282510 17 C 6.219886 3.611906 3.610861 2.754474 3.633057 18 C 2.534954 6.261666 9.942962 4.323413 5.697818 19 C 6.537324 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592575 21 C 5.820747 3.389043 5.775549 4.225170 1.341384 22 C 1.715217 6.012938 10.130350 5.046724 5.833824 23 C 7.481093 3.588159 1.340464 4.991878 4.852117 24 C 3.980967 7.643079 11.097080 5.128707 6.702775 25 C 7.009269 5.000042 6.173348 4.079728 2.086802 26 C 4.698244 8.733460 12.402021 6.498187 7.845033 27 C 4.972980 8.059238 11.025343 4.852663 6.795115 28 C 6.073532 10.008667 13.503764 7.428574 8.890159 29 C 6.290367 9.424195 12.245802 6.035255 7.975735 30 C 6.755827 10.317448 13.431758 7.228518 8.947092 31 C 8.189492 11.716391 14.696820 8.467692 10.209105 32 H 2.789253 2.387616 6.069612 3.304503 4.041603 33 H 3.266090 3.868807 7.410724 2.536899 2.078901 34 H 3.218270 2.282879 6.428939 3.350314 2.061191 35 H 4.400726 4.967905 6.900653 2.509854 5.192261 36 H 4.818378 3.950813 5.428169 3.122460 5.134172 37 H 3.891528 4.674726 7.063039 3.837430 5.915724 38 H 5.159549 4.537279 6.319378 0.973350 2.547304 39 H 6.419176 4.489492 4.494618 2.348394 3.908840 40 H 6.954872 2.580167 2.608440 5.832431 4.986912 41 H 8.326442 5.190380 2.590350 4.773606 5.422989 42 H 5.678580 2.971308 5.834084 4.872702 2.128557 43 H 2.451322 6.819967 11.090707 6.078819 6.631680 44 H 7.964996 5.999107 6.591416 4.682886 3.127576 45 H 4.423838 8.706746 12.639709 6.987909 8.074225 46 H 4.905130 7.435408 10.098992 3.924582 6.123333 47 H 6.774302 10.870443 14.500231 8.468486 9.802989 48 H 7.116542 9.901815 12.364750 6.203269 8.291390 6 7 8 9 10 6 N 0.000000 7 N 5.225868 0.000000 8 N 7.050948 2.253730 0.000000 9 N 7.614985 10.962653 13.054559 0.000000 10 C 3.213157 2.969873 4.411990 10.375832 0.000000 11 C 2.488391 4.469016 5.834478 10.047300 1.555552 12 C 3.592373 2.427822 3.601621 10.462391 1.547728 13 C 4.647822 3.293978 4.151085 11.798474 1.531824 14 C 2.992654 5.403295 6.895945 10.063506 2.546875 15 C 1.296412 4.946099 6.476978 8.869557 2.534520 16 C 5.515012 4.082968 4.243969 12.912428 2.561572 17 C 5.450016 3.618416 4.524839 12.160283 2.551367 18 C 1.380677 6.099507 7.854555 6.862603 4.405372 19 C 6.840352 4.972976 4.703166 14.202083 3.854631 20 C 6.787284 4.587317 4.959248 13.510428 3.842506 21 C 6.102748 2.198893 1.322927 12.521083 3.526192 22 C 2.315838 6.493858 7.949714 7.761663 4.760353 23 C 7.360942 5.157718 5.021940 14.446148 4.320736 24 C 2.460718 6.876593 8.793712 5.387719 5.527517 25 C 6.533272 1.321987 1.355548 12.115350 4.072718 26 C 3.739934 8.074389 9.904388 4.831551 6.815881 27 C 2.842290 6.701433 8.799353 4.832192 5.590212 28 C 4.878185 8.967299 10.885930 3.509129 7.921991 29 C 4.226587 7.749148 9.887649 3.508719 6.891344 30 C 5.071182 8.820874 10.877343 2.595980 7.953427 31 C 6.475106 9.980650 12.062886 1.158064 9.283654 32 H 3.328745 4.933562 5.913540 10.941458 2.140781 33 H 3.036745 2.721235 4.204783 9.492207 2.159783 34 H 3.998564 3.302576 3.914425 11.070238 2.200621 35 H 2.752498 5.337576 7.093752 9.273294 2.810083 36 H 4.032742 5.492432 6.787040 11.026179 2.769337 37 H 3.215048 6.409248 7.848694 10.085239 3.494375 38 H 3.798842 2.054861 4.152324 9.743694 1.936768 39 H 5.212546 3.575182 4.906209 11.446199 2.725264 40 H 7.583431 5.776998 5.185595 15.052833 4.715123 41 H 7.523156 5.201529 5.603424 13.908900 4.717988 42 H 6.402562 3.226334 2.155260 13.076964 3.916692 43 H 3.358764 7.324516 8.677478 7.724782 5.770812 44 H 7.266222 2.101917 2.151048 12.364393 4.910837 45 H 4.092559 8.464853 10.137003 5.635982 7.100532 46 H 2.470147 5.936523 8.096256 5.651319 4.807412 47 H 5.842886 9.924021 11.780532 3.489069 8.902932 48 H 4.861864 7.897987 10.099309 3.487736 7.225995 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902338 3.059517 0.000000 15 C 1.507560 2.889851 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839911 4.494281 17 C 3.548893 3.660676 1.395495 3.583534 4.888895 18 C 3.671030 4.426061 5.880670 4.269966 2.216375 19 C 4.441250 4.372684 2.449622 4.853325 5.829661 20 C 4.723399 4.816132 2.436818 4.643010 6.145140 21 C 4.797946 2.527898 3.431196 6.002860 5.394391 22 C 3.914093 4.506864 6.162549 4.777024 2.434704 23 C 5.056935 5.074039 2.788912 5.161395 6.512908 24 C 4.940221 5.573959 7.020008 5.312587 3.585403 25 C 5.598250 3.473945 4.010395 6.516032 6.180356 26 C 6.159372 6.719159 8.317391 6.569545 4.720260 27 C 5.225681 5.826495 7.025370 5.365160 4.128033 28 C 7.354585 7.858950 9.422859 7.643894 5.971497 29 C 6.589086 7.108313 8.299656 6.632251 5.513673 30 C 7.537821 8.027494 9.414128 7.669849 6.301561 31 C 8.921742 9.365527 10.722728 8.981867 7.721682 32 H 1.094982 2.806174 2.643842 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190198 2.642763 34 H 2.721736 1.089870 2.897504 4.203614 3.034235 35 H 2.160695 4.172801 3.509398 1.090494 2.738303 36 H 2.170084 4.239826 2.690725 1.092343 3.443631 37 H 2.162210 4.697339 4.009986 1.092015 2.722319 38 H 3.227619 2.450271 2.685505 3.766775 3.750387 39 H 3.735665 3.917090 2.133652 3.578352 4.908651 40 H 5.159247 5.044453 3.426079 5.644756 6.480119 41 H 5.604433 5.735431 3.423563 5.339637 6.999262 42 H 4.942138 2.860751 3.752307 6.229776 5.529366 43 H 4.948824 5.364562 7.159268 5.825704 3.494257 44 H 6.457684 4.457045 4.797590 7.243220 7.037840 45 H 6.334147 6.888914 8.583812 6.863560 4.839081 46 H 4.581585 5.217736 6.174382 4.623747 3.728514 47 H 8.291667 8.766790 10.410591 8.612606 6.866388 48 H 7.060899 7.545617 8.550998 6.972910 6.151536 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634779 6.767559 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402608 4.184867 6.871072 4.129561 4.804638 22 C 6.652764 7.247264 1.368387 8.008429 8.521727 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911405 7.745875 1.475047 9.258591 9.117029 25 C 4.534743 4.152858 7.385248 5.131161 4.785210 26 C 9.126269 9.106664 2.508024 10.487708 10.473748 27 C 8.100008 7.516486 2.484482 9.396006 8.888723 28 C 10.322352 10.101153 3.778898 11.675170 11.479562 29 C 9.423544 8.688059 3.763899 10.701168 10.047565 30 C 10.454793 9.913672 4.266648 11.771446 11.286288 31 C 11.808804 11.139383 5.704548 13.109990 12.500602 32 H 2.766071 3.847358 4.314956 3.986231 4.812347 33 H 4.123164 4.470967 3.661016 5.449162 5.722547 34 H 2.941937 4.209914 4.682388 4.229709 5.209677 35 H 4.550433 3.773949 4.072069 5.566401 4.932708 36 H 3.379814 2.959409 5.335497 4.154867 3.803474 37 H 4.573617 4.590054 4.289796 5.531355 5.540833 38 H 3.962456 2.850668 4.918423 5.012228 4.164726 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839270 2.167378 8.869557 3.400619 1.083205 42 H 3.336163 4.693477 7.096394 3.998039 5.204708 43 H 7.568391 8.282369 2.213757 8.915573 9.545278 44 H 5.408973 4.672098 8.125674 5.877825 5.187694 45 H 9.249610 9.498265 2.735425 10.614458 10.840279 46 H 7.331500 6.551535 2.673655 8.582534 7.912735 47 H 11.258279 11.134495 4.655108 12.620059 12.511608 48 H 9.762774 8.771989 4.633949 10.984678 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838804 0.000000 23 C 4.756402 8.826558 0.000000 24 C 7.935959 2.536606 9.768552 0.000000 25 C 2.091640 7.702882 5.217588 8.163988 0.000000 26 C 9.019668 3.022341 11.072351 1.401398 9.329302 27 C 8.102158 3.766829 9.714420 1.400883 7.982183 28 C 10.096256 4.404155 12.175173 2.421991 10.203779 29 C 9.283152 4.948122 10.949262 2.422092 8.983869 30 C 10.214359 5.202872 12.118759 2.791739 10.045968 31 C 11.476827 6.616590 13.395764 4.229655 11.165093 32 H 4.769647 4.230352 4.839219 5.697247 5.924818 33 H 3.245560 3.817832 6.101950 4.694161 3.888760 34 H 2.642639 4.446229 5.187800 5.973796 4.134748 35 H 6.321474 4.870487 5.692974 4.864240 6.511046 36 H 5.984259 5.798383 4.301785 6.375712 6.461947 37 H 6.875032 4.677476 5.930374 5.330663 7.535834 38 H 3.770726 5.622578 5.056354 5.623918 3.250711 39 H 4.679925 7.217285 3.372181 7.354278 4.237065 40 H 4.581955 8.525226 2.163095 9.987338 5.830076 41 H 5.641224 9.388981 2.141594 9.781058 5.299122 42 H 1.081186 6.863236 4.882267 8.275319 3.152559 43 H 7.558674 1.079931 9.797256 2.941658 8.489020 44 H 3.136003 8.552057 5.751029 8.775854 1.080514 45 H 9.163917 2.726657 11.317428 2.162043 9.695437 46 H 7.456993 4.031376 8.803720 2.146765 7.220644 47 H 10.970548 5.067835 13.169761 3.406303 11.140402 48 H 9.612517 5.890386 11.101021 3.406751 9.088321 26 27 28 29 30 26 C 0.000000 27 C 2.416595 0.000000 28 C 1.385763 2.791393 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805407 6.152861 8.075666 7.531887 8.391886 33 H 5.793987 4.973989 6.893725 6.218397 7.075074 34 H 7.004483 6.441763 8.237037 7.763111 8.570179 35 H 6.184681 4.663381 7.125231 5.846792 6.979264 36 H 7.651398 6.350140 8.709221 7.585783 8.679482 37 H 6.461320 5.534640 7.555015 6.775421 7.690684 38 H 6.962729 5.268596 7.825781 6.358713 7.562010 39 H 8.745074 6.945767 9.631633 8.025412 9.311108 40 H 11.158247 10.231451 12.394073 11.563450 12.578616 41 H 11.162332 9.422296 12.094420 10.502074 11.793533 42 H 9.289276 8.602809 10.445444 9.838466 10.693813 43 H 2.915838 4.304322 4.246507 5.302450 5.276725 44 H 9.947900 8.450061 10.721579 9.342830 10.443853 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148323 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400772 3.328658 0.000000 34 H 9.948910 2.561725 1.782501 0.000000 35 H 8.227843 3.061641 4.270744 4.700124 0.000000 36 H 9.964105 2.502124 4.748383 4.521422 1.777446 37 H 9.003284 2.487970 4.909417 4.831386 1.774742 38 H 8.742576 4.038741 2.568721 3.507329 3.451258 39 H 10.468102 4.301946 4.513873 4.670641 3.444757 40 H 13.943653 4.520842 6.127501 4.696106 6.452389 41 H 12.943712 5.786632 6.577093 6.217060 5.484001 42 H 12.002959 4.678387 3.636197 2.534513 6.707324 43 H 6.618753 5.166374 4.632651 5.208068 5.933088 44 H 11.474896 6.864969 4.778419 5.186551 7.124942 45 H 4.587306 6.825587 5.997938 7.008197 6.640069 46 H 4.600529 5.593216 4.470813 5.942101 3.823051 47 H 2.674481 8.950899 7.788157 9.076923 8.139932 48 H 2.673190 8.068398 6.704289 8.303084 6.075146 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964525 4.801580 0.000000 39 H 3.097199 4.633678 2.389006 0.000000 40 H 4.973722 6.199898 5.988070 4.955817 0.000000 41 H 4.461142 6.230689 4.723859 2.501634 4.297755 42 H 6.204799 6.991366 4.582098 5.345888 4.213214 43 H 6.842568 5.654547 6.600939 8.272245 9.366265 44 H 7.148837 8.296945 3.767694 4.597788 6.605416 45 H 7.950999 6.661055 7.482514 9.248839 11.197189 46 H 5.534278 4.945480 4.347598 5.923999 9.469600 47 H 9.689413 8.460493 8.859926 10.691188 13.301842 48 H 7.841392 7.199176 6.451441 8.004084 11.903501 41 42 43 44 45 41 H 0.000000 42 H 6.127479 0.000000 43 H 10.431398 7.514601 0.000000 44 H 5.501816 4.169017 9.341509 0.000000 45 H 11.600511 9.311805 2.266664 10.393343 0.000000 46 H 8.400488 8.024965 4.774341 7.656881 4.295509 47 H 13.147522 11.272950 4.702314 11.668714 2.461121 48 H 10.446428 10.258289 6.322346 9.332816 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617291 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5912056181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1314 390. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000785 -0.000003185 -0.000001992 2 9 0.000000516 -0.000002425 -0.000000131 3 9 -0.000000340 0.000001273 0.000000699 4 8 -0.000000306 0.000001437 0.000000673 5 7 0.000000093 -0.000001203 0.000003085 6 7 0.000000346 -0.000000131 -0.000001567 7 7 -0.000000299 0.000000275 0.000004050 8 7 -0.000000084 -0.000001224 0.000005276 9 7 -0.000000503 0.000002736 -0.000001232 10 6 -0.000000064 0.000000035 0.000000278 11 6 0.000000186 -0.000000451 -0.000001568 12 6 0.000000217 -0.000001386 0.000001494 13 6 -0.000000132 0.000000332 0.000000411 14 6 -0.000000056 0.000001002 -0.000002723 15 6 0.000000187 -0.000001111 -0.000001587 16 6 0.000000198 -0.000000860 0.000000206 17 6 -0.000000444 0.000001933 0.000000727 18 6 0.000000495 -0.000001133 -0.000001656 19 6 0.000000132 -0.000000610 0.000000310 20 6 -0.000000536 0.000002263 0.000000800 21 6 0.000000199 -0.000001979 0.000003928 22 6 0.000000712 -0.000002699 -0.000002131 23 6 -0.000000237 0.000000980 0.000000632 24 6 0.000000084 -0.000000314 -0.000001641 25 6 -0.000000346 0.000000078 0.000005315 26 6 0.000000246 -0.000001104 -0.000002101 27 6 -0.000000224 0.000001258 -0.000000991 28 6 0.000000185 -0.000000372 -0.000001829 29 6 -0.000000521 0.000002089 -0.000001062 30 6 -0.000000216 0.000001261 -0.000001409 31 6 -0.000000228 0.000002142 -0.000001364 32 1 0.000000417 -0.000001419 -0.000001886 33 1 0.000000224 -0.000001444 0.000001600 34 1 0.000000486 -0.000002604 0.000001059 35 1 -0.000000274 0.000002013 -0.000002408 36 1 -0.000000156 0.000001481 -0.000002674 37 1 0.000000104 0.000000651 -0.000004015 38 1 -0.000000459 0.000001541 0.000001898 39 1 -0.000000678 0.000002914 0.000000858 40 1 0.000000332 -0.000001603 0.000000142 41 1 -0.000000810 0.000003484 0.000001058 42 1 0.000000434 -0.000003169 0.000003523 43 1 0.000000902 -0.000003744 -0.000002132 44 1 -0.000000608 0.000001032 0.000006263 45 1 0.000000677 -0.000002366 -0.000002489 46 1 -0.000000341 0.000001941 -0.000000801 47 1 0.000000373 -0.000000975 -0.000002273 48 1 -0.000000667 0.000003360 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000041 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= -7.28D-12 DEPred=-6.35D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00128 0.00257 0.00294 0.00453 0.00561 Eigenvalues --- 0.00784 0.00941 0.01298 0.01426 0.01480 Eigenvalues --- 0.01546 0.01806 0.01927 0.02086 0.02100 Eigenvalues --- 0.02148 0.02151 0.02180 0.02185 0.02190 Eigenvalues --- 0.02199 0.02201 0.02210 0.02216 0.02237 Eigenvalues --- 0.02261 0.02272 0.02282 0.02300 0.02312 Eigenvalues --- 0.02480 0.02505 0.02521 0.02806 0.04046 Eigenvalues --- 0.04876 0.05095 0.05248 0.05639 0.05666 Eigenvalues --- 0.05715 0.05814 0.06707 0.07045 0.07143 Eigenvalues --- 0.07725 0.08491 0.08616 0.09220 0.12422 Eigenvalues --- 0.14401 0.14926 0.15754 0.15954 0.15968 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16028 0.16029 0.16089 0.16283 0.17177 Eigenvalues --- 0.17466 0.19510 0.20358 0.20584 0.22085 Eigenvalues --- 0.22483 0.22744 0.23311 0.23823 0.24069 Eigenvalues --- 0.24300 0.24316 0.24868 0.24958 0.25001 Eigenvalues --- 0.25325 0.25700 0.25986 0.26722 0.27708 Eigenvalues --- 0.28284 0.28812 0.29477 0.30522 0.31458 Eigenvalues --- 0.32567 0.33629 0.33877 0.34137 0.34552 Eigenvalues --- 0.34564 0.34585 0.34722 0.34919 0.35207 Eigenvalues --- 0.35476 0.35488 0.35551 0.35597 0.35640 Eigenvalues --- 0.35658 0.35732 0.35895 0.36126 0.36362 Eigenvalues --- 0.37127 0.39799 0.40585 0.41968 0.42523 Eigenvalues --- 0.42840 0.43354 0.44205 0.45931 0.46040 Eigenvalues --- 0.46721 0.46808 0.47315 0.47561 0.47655 Eigenvalues --- 0.48050 0.49364 0.49566 0.50321 0.52452 Eigenvalues --- 0.52931 0.53336 0.54876 0.56634 0.60377 Eigenvalues --- 0.64304 0.65419 1.29656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.46506088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54129 0.45871 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00000 -0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 -0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 0.00000 -0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07691 -0.00000 -0.00000 0.00000 -0.00000 2.07691 A72 2.10578 0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12665 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 -0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00000 -0.00000 -1.01976 D11 1.05770 -0.00000 -0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 -0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00000 -0.00000 -0.00000 1.96670 D14 -2.23902 -0.00000 -0.00000 -0.00000 -0.00000 -2.23902 D15 -0.16976 -0.00000 -0.00000 -0.00000 -0.00000 -0.16976 D16 -0.01977 0.00000 -0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12975 -0.00000 0.00000 -0.00000 0.00000 0.12976 D20 -0.00440 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 -0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 -0.00000 -0.00000 -0.00000 1.22383 D32 -3.00988 -0.00000 -0.00000 -0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00000 -0.00000 -0.00000 -2.99580 D34 -0.84226 -0.00000 -0.00000 -0.00000 -0.00000 -0.84226 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00000 0.00000 -0.00000 -2.96541 D38 -0.91594 -0.00000 -0.00000 0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86190 -0.00000 -0.00000 -0.00000 -0.00000 1.86190 D64 -1.28325 -0.00000 -0.00000 0.00000 -0.00000 -1.28325 D65 -2.25643 -0.00000 -0.00000 -0.00000 -0.00000 -2.25643 D66 0.88160 -0.00000 -0.00000 0.00000 -0.00000 0.88160 D67 -0.17299 -0.00000 -0.00000 -0.00000 -0.00000 -0.17299 D68 2.96505 -0.00000 -0.00000 0.00000 -0.00000 2.96505 D69 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 -0.00000 0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95742 -0.00000 -0.00000 0.00000 -0.00000 -2.95742 D90 0.18423 -0.00000 -0.00000 0.00000 -0.00000 0.18423 D91 0.19226 -0.00000 -0.00000 -0.00000 -0.00000 0.19226 D92 -2.94927 -0.00000 -0.00000 -0.00000 -0.00000 -2.94927 D93 3.14106 -0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02097 -0.00000 -0.00000 -0.00000 -0.00000 0.02097 D103 0.00801 0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12444 -0.00000 -0.00000 -0.00000 -0.00000 3.12444 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.419916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549779 2.613162 2 9 0 -3.555803 -0.925756 1.739893 3 9 0 -6.938357 -0.987075 -1.492538 4 8 0 -0.783353 0.307696 -1.220978 5 7 0 -2.204878 2.004749 0.785036 6 7 0 1.569470 -1.036503 0.238553 7 7 0 -1.995498 2.742853 -0.324631 8 7 0 -3.831049 3.466084 0.764859 9 7 0 8.697598 0.778818 -1.731827 10 6 0 -1.506804 -0.179106 -0.116116 11 6 0 -0.867426 -1.537319 0.291555 12 6 0 -1.388666 0.834275 1.047741 13 6 0 -2.976217 -0.397402 -0.489822 14 6 0 -0.783730 -2.490960 -0.902929 15 6 0 0.499031 -1.348834 0.899835 16 6 0 -3.934695 -0.765121 0.452724 17 6 0 -3.419996 -0.236731 -1.803081 18 6 0 2.669532 -0.932284 1.066364 19 6 0 -5.270006 -0.969411 0.152040 20 6 0 -4.751636 -0.432654 -2.158572 21 6 0 -3.307927 2.438383 1.413171 22 6 0 2.416825 -1.173176 2.389464 23 6 0 -5.651481 -0.795735 -1.169766 24 6 0 3.974361 -0.574136 0.479071 25 6 0 -2.994488 3.608082 -0.292266 26 6 0 5.158479 -0.666177 1.222919 27 6 0 4.034965 -0.132530 -0.849004 28 6 0 6.375839 -0.317059 0.660343 29 6 0 5.247847 0.217601 -1.423011 30 6 0 6.421629 0.126981 -0.666844 31 6 0 7.682345 0.488026 -1.256626 32 1 0 -1.519063 -1.968845 1.058458 33 1 0 -0.344492 1.144793 1.133279 34 1 0 -1.720148 0.407383 1.994155 35 1 0 -0.125943 -2.073325 -1.665867 36 1 0 -1.773980 -2.651250 -1.335276 37 1 0 -0.383428 -3.454999 -0.582175 38 1 0 -1.027225 1.242308 -1.341128 39 1 0 -2.694803 0.040853 -2.558930 40 1 0 -5.980315 -1.250612 0.919237 41 1 0 -5.092963 -0.308948 -3.179124 42 1 0 -3.676121 1.985257 2.323157 43 1 0 3.096207 -1.142918 3.228377 44 1 0 -3.115914 4.364867 -1.053872 45 1 0 5.135644 -1.024182 2.246360 46 1 0 3.118244 -0.065384 -1.422727 47 1 0 7.289918 -0.391496 1.238427 48 1 0 5.291590 0.561513 -2.450291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741553 4.679107 0.000000 4 O 4.530795 4.239651 6.295574 0.000000 5 N 4.975763 3.365206 6.045178 2.987442 0.000000 6 N 2.561234 5.341790 8.682295 3.077804 4.877864 7 N 5.885723 4.489488 6.301446 2.864040 1.349073 8 N 7.045488 4.507184 5.880632 4.817407 2.186399 9 N 9.345097 12.849290 15.737177 9.506385 11.256175 10 C 3.802529 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818186 12 C 3.569944 2.876329 6.369412 2.406403 1.450939 13 C 4.990437 2.363622 4.129371 2.416693 2.826757 14 C 3.953117 4.137482 6.363077 2.816670 5.008021 15 C 1.744472 4.162497 7.821066 2.981015 4.309387 16 C 5.225811 1.351358 3.585428 3.726013 3.282511 17 C 6.219886 3.611906 3.610861 2.754474 3.633056 18 C 2.534954 6.261667 9.942963 4.323413 5.697821 19 C 6.537325 2.337022 2.342722 4.862739 4.317559 20 C 7.374200 4.107457 2.352176 4.144209 4.592574 21 C 5.820748 3.389044 5.775545 4.225168 1.341384 22 C 1.715217 6.012940 10.130351 5.046723 5.833826 23 C 7.481093 3.588159 1.340464 4.991878 4.852116 24 C 3.980967 7.643081 11.097080 5.128708 6.702779 25 C 7.009268 5.000044 6.173348 4.079727 2.086802 26 C 4.698244 8.733462 12.402021 6.498187 7.845037 27 C 4.972980 8.059240 11.025343 4.852664 6.795121 28 C 6.073532 10.008669 13.503764 7.428574 8.890165 29 C 6.290367 9.424197 12.245802 6.035256 7.975743 30 C 6.755827 10.317451 13.431758 7.228519 8.947099 31 C 8.189493 11.716394 14.696820 8.467694 10.209114 32 H 2.789253 2.387614 6.069613 3.304503 4.041603 33 H 3.266087 3.868807 7.410724 2.536899 2.078901 34 H 3.218271 2.282879 6.428938 3.350314 2.061191 35 H 4.400727 4.967903 6.900650 2.509856 5.192262 36 H 4.818378 3.950809 5.428167 3.122462 5.134172 37 H 3.891529 4.674723 7.063038 3.837431 5.915723 38 H 5.159546 4.537279 6.319379 0.973350 2.547303 39 H 6.419176 4.489492 4.494617 2.348395 3.908839 40 H 6.954873 2.580167 2.608440 5.832431 4.986913 41 H 8.326443 5.190380 2.590350 4.773606 5.422987 42 H 5.678582 2.971307 5.834078 4.872701 2.128557 43 H 2.451322 6.819969 11.090708 6.078818 6.631683 44 H 7.964994 5.999110 6.591417 4.682885 3.127576 45 H 4.423838 8.706748 12.639709 6.987909 8.074228 46 H 4.905130 7.435410 10.098991 3.924584 6.123340 47 H 6.774303 10.870445 14.500232 8.468486 9.802995 48 H 7.116542 9.901817 12.364749 6.203271 8.291399 6 7 8 9 10 6 N 0.000000 7 N 5.225869 0.000000 8 N 7.050950 2.253730 0.000000 9 N 7.614984 10.962661 13.054571 0.000000 10 C 3.213157 2.969873 4.411989 10.375835 0.000000 11 C 2.488391 4.469016 5.834477 10.047300 1.555552 12 C 3.592376 2.427822 3.601621 10.462398 1.547728 13 C 4.647822 3.293979 4.151082 11.798475 1.531824 14 C 2.992654 5.403296 6.895944 10.063503 2.546876 15 C 1.296412 4.946099 6.476978 8.869557 2.534520 16 C 5.515012 4.082970 4.243968 12.912429 2.561572 17 C 5.450016 3.618416 4.524834 12.160283 2.551367 18 C 1.380676 6.099508 7.854558 6.862603 4.405373 19 C 6.840352 4.972979 4.703164 14.202085 3.854631 20 C 6.787284 4.587318 4.959243 13.510428 3.842506 21 C 6.102751 2.198893 1.322927 12.521094 3.526190 22 C 2.315838 6.493858 7.949717 7.761664 4.760354 23 C 7.360942 5.157719 5.021937 14.446148 4.320736 24 C 2.460718 6.876596 8.793718 5.387719 5.527519 25 C 6.533273 1.321987 1.355548 12.115359 4.072718 26 C 3.739933 8.074391 9.904394 4.831552 6.815882 27 C 2.842290 6.701438 8.799360 4.832192 5.590214 28 C 4.878185 8.967303 10.885938 3.509129 7.921993 29 C 4.226586 7.749154 9.887658 3.508719 6.891347 30 C 5.071182 8.820880 10.877352 2.595980 7.953429 31 C 6.475105 9.980656 12.062896 1.158064 9.283657 32 H 3.328745 4.933562 5.913538 10.941458 2.140781 33 H 3.036748 2.721235 4.204783 9.492216 2.159784 34 H 3.998567 3.302576 3.914425 11.070246 2.200621 35 H 2.752498 5.337577 7.093750 9.273292 2.810083 36 H 4.032742 5.492434 6.787037 11.026176 2.769337 37 H 3.215047 6.409249 7.848693 10.085234 3.494375 38 H 3.798842 2.054861 4.152323 9.743698 1.936768 39 H 5.212545 3.575181 4.906203 11.446199 2.725264 40 H 7.583431 5.777000 5.185595 15.052835 4.715123 41 H 7.523155 5.201529 5.603418 13.908898 4.717988 42 H 6.402564 3.226334 2.155260 13.076976 3.916690 43 H 3.358764 7.324516 8.677482 7.724783 5.770812 44 H 7.266223 2.101917 2.151048 12.364402 4.910837 45 H 4.092559 8.464853 10.137008 5.635982 7.100533 46 H 2.470147 5.936529 8.096263 5.651319 4.807414 47 H 5.842886 9.924024 11.780539 3.489069 8.902933 48 H 4.861863 7.897995 10.099320 3.487736 7.225998 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059517 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839908 4.494281 17 C 3.548893 3.660676 1.395495 3.583534 4.888896 18 C 3.671030 4.426064 5.880671 4.269965 2.216375 19 C 4.441249 4.372684 2.449622 4.853323 5.829661 20 C 4.723399 4.816132 2.436818 4.643010 6.145140 21 C 4.797945 2.527898 3.431193 6.002858 5.394391 22 C 3.914093 4.506865 6.162549 4.777024 2.434704 23 C 5.056935 5.074038 2.788912 5.161394 6.512908 24 C 4.940221 5.573963 7.020009 5.312586 3.585403 25 C 5.598249 3.473945 4.010395 6.516032 6.180356 26 C 6.159371 6.719163 8.317392 6.569544 4.720260 27 C 5.225681 5.826501 7.025371 5.365158 4.128033 28 C 7.354585 7.858955 9.422860 7.643892 5.971497 29 C 6.589086 7.108319 8.299657 6.632248 5.513672 30 C 7.537821 8.027500 9.414129 7.669847 6.301561 31 C 8.921742 9.365534 10.722729 8.981865 7.721682 32 H 1.094982 2.806172 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642764 34 H 2.721736 1.089870 2.897504 4.203613 3.034237 35 H 2.160695 4.172802 3.509397 1.090494 2.738304 36 H 2.170084 4.239826 2.690725 1.092343 3.443631 37 H 2.162210 4.697339 4.009985 1.092015 2.722319 38 H 3.227619 2.450271 2.685506 3.766776 3.750386 39 H 3.735666 3.917089 2.133652 3.578354 4.908652 40 H 5.159246 5.044453 3.426079 5.644753 6.480119 41 H 5.604433 5.735431 3.423563 5.339637 6.999262 42 H 4.942137 2.860751 3.752303 6.229773 5.529367 43 H 4.948824 5.364564 7.159269 5.825703 3.494257 44 H 6.457684 4.457045 4.797591 7.243220 7.037839 45 H 6.334147 6.888917 8.583813 6.863560 4.839081 46 H 4.581585 5.217742 6.174383 4.623744 3.728513 47 H 8.291667 8.766795 10.410592 8.612605 6.866388 48 H 7.060899 7.545624 8.550999 6.972907 6.151535 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634780 6.767559 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402606 4.184863 6.871076 4.129559 4.804633 22 C 6.652765 7.247264 1.368387 8.008430 8.521727 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911406 7.745875 1.475047 9.258591 9.117028 25 C 4.534744 4.152856 7.385250 5.131163 4.785209 26 C 9.126271 9.106664 2.508024 10.487709 10.473748 27 C 8.100009 7.516486 2.484482 9.396006 8.888723 28 C 10.322353 10.101153 3.778898 11.675171 11.479562 29 C 9.423546 8.688059 3.763899 10.701169 10.047564 30 C 10.454795 9.913672 4.266648 11.771447 11.286288 31 C 11.808805 11.139383 5.704548 13.109991 12.500602 32 H 2.766071 3.847359 4.314956 3.986231 4.812348 33 H 4.123164 4.470967 3.661019 5.449162 5.722547 34 H 2.941937 4.209913 4.682392 4.229709 5.209676 35 H 4.550431 3.773949 4.072068 5.566399 4.932707 36 H 3.379810 2.959410 5.335496 4.154863 3.803474 37 H 4.573615 4.590055 4.289794 5.531352 5.540833 38 H 3.962456 2.850668 4.918423 5.012229 4.164727 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656952 1.082684 3.413447 41 H 3.839270 2.167378 8.869557 3.400619 1.083205 42 H 3.336159 4.693472 7.096399 3.998034 5.204702 43 H 7.568393 8.282369 2.213757 8.915574 9.545278 44 H 5.408975 4.672097 8.125675 5.877827 5.187693 45 H 9.249611 9.498265 2.735425 10.614459 10.840279 46 H 7.331501 6.551535 2.673655 8.582534 7.912735 47 H 11.258281 11.134495 4.655108 12.620060 12.511608 48 H 9.762776 8.771989 4.633949 10.984678 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838808 0.000000 23 C 4.756398 8.826559 0.000000 24 C 7.935965 2.536606 9.768552 0.000000 25 C 2.091640 7.702883 5.217588 8.163992 0.000000 26 C 9.019675 3.022341 11.072351 1.401398 9.329306 27 C 8.102166 3.766829 9.714420 1.400883 7.982189 28 C 10.096263 4.404156 12.175173 2.421991 10.203784 29 C 9.283161 4.948122 10.949262 2.422092 8.983876 30 C 10.214368 5.202873 12.118759 2.791739 10.045975 31 C 11.476837 6.616591 13.395764 4.229655 11.165102 32 H 4.769645 4.230352 4.839220 5.697246 5.924817 33 H 3.245560 3.817833 6.101950 4.694166 3.888760 34 H 2.642639 4.446232 5.187800 5.973801 4.134748 35 H 6.321472 4.870487 5.692971 4.864239 6.511046 36 H 5.984256 5.798383 4.301783 6.375711 6.461946 37 H 6.875031 4.677475 5.930373 5.330661 7.535834 38 H 3.770724 5.622576 5.056355 5.623919 3.250710 39 H 4.679921 7.217285 3.372181 7.354278 4.237062 40 H 4.581954 8.525228 2.163095 9.987339 5.830078 41 H 5.641219 9.388981 2.141594 9.781057 5.299120 42 H 1.081186 6.863241 4.882261 8.275326 3.152559 43 H 7.558678 1.079931 9.797257 2.941658 8.489022 44 H 3.136003 8.552057 5.751030 8.775858 1.080514 45 H 9.163922 2.726657 11.317428 2.162043 9.695440 46 H 7.457000 4.031376 8.803720 2.146765 7.220650 47 H 10.970555 5.067835 13.169762 3.406303 11.140407 48 H 9.612527 5.890386 11.101021 3.406751 9.088330 26 27 28 29 30 26 C 0.000000 27 C 2.416595 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805407 6.152861 8.075665 7.531886 8.391886 33 H 5.793992 4.973997 6.893731 6.218405 7.075082 34 H 7.004488 6.441769 8.237043 7.763118 8.570185 35 H 6.184680 4.663379 7.125229 5.846789 6.979262 36 H 7.651397 6.350138 8.709219 7.585781 8.679480 37 H 6.461318 5.534636 7.555012 6.775416 7.690680 38 H 6.962729 5.268599 7.825783 6.358716 7.562013 39 H 8.745073 6.945767 9.631633 8.025412 9.311108 40 H 11.158249 10.231452 12.394074 11.563451 12.578617 41 H 11.162332 9.422295 12.094419 10.502073 11.793532 42 H 9.289283 8.602817 10.445454 9.838475 10.693823 43 H 2.915838 4.304322 4.246508 5.302450 5.276725 44 H 9.947903 8.450066 10.721583 9.342837 10.443860 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148323 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400780 3.328657 0.000000 34 H 9.948918 2.561723 1.782501 0.000000 35 H 8.227841 3.061641 4.270745 4.700124 0.000000 36 H 9.964102 2.502124 4.748383 4.521421 1.777446 37 H 9.003279 2.487970 4.909417 4.831386 1.774742 38 H 8.742580 4.038741 2.568721 3.507329 3.451260 39 H 10.468101 4.301947 4.513873 4.670640 3.444757 40 H 13.943655 4.520841 6.127501 4.696106 6.452386 41 H 12.943711 5.786633 6.577093 6.217059 5.484000 42 H 12.002970 4.678385 3.636199 2.534513 6.707322 43 H 6.618754 5.166374 4.632652 5.208072 5.933088 44 H 11.474904 6.864968 4.778419 5.186551 7.124942 45 H 4.587306 6.825586 5.997941 7.008201 6.640070 46 H 4.600529 5.593216 4.470821 5.942107 3.823048 47 H 2.674481 8.950898 7.788162 9.076929 8.139931 48 H 2.673190 8.068397 6.704298 8.303092 6.075143 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964527 4.801581 0.000000 39 H 3.097203 4.633681 2.389006 0.000000 40 H 4.973718 6.199895 5.988071 4.955817 0.000000 41 H 4.461143 6.230690 4.723859 2.501634 4.297755 42 H 6.204794 6.991363 4.582097 5.345883 4.213210 43 H 6.842567 5.654546 6.600938 8.272245 9.366267 44 H 7.148838 8.296945 3.767693 4.597786 6.605418 45 H 7.950999 6.661054 7.482514 9.248838 11.197190 46 H 5.534276 4.945475 4.347602 5.923999 9.469601 47 H 9.689412 8.460490 8.859927 10.691188 13.301844 48 H 7.841389 7.199171 6.451446 8.004083 11.903501 41 42 43 44 45 41 H 0.000000 42 H 6.127472 0.000000 43 H 10.431399 7.514607 0.000000 44 H 5.501815 4.169017 9.341510 0.000000 45 H 11.600510 9.311811 2.266663 10.393345 0.000000 46 H 8.400487 8.024972 4.774341 7.656887 4.295509 47 H 13.147521 11.272959 4.702314 11.668718 2.461121 48 H 10.446426 10.258299 6.322347 9.332825 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617291 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911327559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3155 2877. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2995 210. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000844 -0.000003287 -0.000001990 2 9 0.000000508 -0.000002404 -0.000000126 3 9 -0.000000337 0.000001285 0.000000709 4 8 -0.000000348 0.000001416 0.000000667 5 7 0.000000088 -0.000001147 0.000003076 6 7 0.000000380 -0.000000211 -0.000001631 7 7 -0.000000316 0.000000182 0.000004022 8 7 -0.000000003 -0.000001113 0.000005382 9 7 -0.000000481 0.000002782 -0.000001227 10 6 -0.000000055 0.000000014 0.000000299 11 6 0.000000144 -0.000000428 -0.000001598 12 6 0.000000173 -0.000001360 0.000001499 13 6 -0.000000139 0.000000327 0.000000397 14 6 -0.000000054 0.000001006 -0.000002733 15 6 0.000000140 -0.000001043 -0.000001547 16 6 0.000000205 -0.000000869 0.000000193 17 6 -0.000000421 0.000001909 0.000000747 18 6 0.000000482 -0.000001152 -0.000001613 19 6 0.000000144 -0.000000589 0.000000324 20 6 -0.000000520 0.000002261 0.000000796 21 6 0.000000206 -0.000002037 0.000003935 22 6 0.000000702 -0.000002644 -0.000002113 23 6 -0.000000259 0.000000983 0.000000621 24 6 0.000000097 -0.000000338 -0.000001650 25 6 -0.000000404 0.000000030 0.000005268 26 6 0.000000237 -0.000001125 -0.000002109 27 6 -0.000000220 0.000001262 -0.000000995 28 6 0.000000197 -0.000000372 -0.000001842 29 6 -0.000000494 0.000002109 -0.000001051 30 6 -0.000000162 0.000001291 -0.000001435 31 6 -0.000000332 0.000002083 -0.000001328 32 1 0.000000431 -0.000001431 -0.000001899 33 1 0.000000215 -0.000001436 0.000001594 34 1 0.000000494 -0.000002589 0.000001050 35 1 -0.000000270 0.000002016 -0.000002404 36 1 -0.000000150 0.000001485 -0.000002666 37 1 0.000000108 0.000000656 -0.000004013 38 1 -0.000000446 0.000001543 0.000001888 39 1 -0.000000673 0.000002894 0.000000854 40 1 0.000000326 -0.000001588 0.000000142 41 1 -0.000000815 0.000003477 0.000001052 42 1 0.000000452 -0.000003138 0.000003524 43 1 0.000000893 -0.000003725 -0.000002133 44 1 -0.000000606 0.000001033 0.000006254 45 1 0.000000682 -0.000002368 -0.000002497 46 1 -0.000000341 0.000001948 -0.000000804 47 1 0.000000371 -0.000000973 -0.000002277 48 1 -0.000000669 0.000003374 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000042 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= 1.50D-11 DEPred=-2.42D-12 R=-6.20D+00 Trust test=-6.20D+00 RLast= 9.76D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00252 0.00366 0.00463 0.00558 Eigenvalues --- 0.00793 0.00934 0.01254 0.01425 0.01475 Eigenvalues --- 0.01543 0.01811 0.01916 0.02089 0.02101 Eigenvalues --- 0.02148 0.02152 0.02181 0.02185 0.02189 Eigenvalues --- 0.02195 0.02199 0.02210 0.02216 0.02237 Eigenvalues --- 0.02262 0.02272 0.02281 0.02291 0.02303 Eigenvalues --- 0.02481 0.02505 0.02512 0.02803 0.04047 Eigenvalues --- 0.04872 0.05088 0.05250 0.05639 0.05672 Eigenvalues --- 0.05714 0.05813 0.06706 0.06982 0.07020 Eigenvalues --- 0.07696 0.08453 0.08621 0.09220 0.12398 Eigenvalues --- 0.14120 0.14960 0.15838 0.15949 0.15970 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16027 0.16030 0.16087 0.16271 0.17185 Eigenvalues --- 0.17423 0.19342 0.20350 0.20651 0.22084 Eigenvalues --- 0.22470 0.22744 0.23298 0.23824 0.24048 Eigenvalues --- 0.24284 0.24389 0.24848 0.24948 0.25001 Eigenvalues --- 0.25327 0.25687 0.25976 0.26762 0.27728 Eigenvalues --- 0.28271 0.28797 0.29473 0.30587 0.31421 Eigenvalues --- 0.32585 0.33596 0.33910 0.34127 0.34547 Eigenvalues --- 0.34565 0.34592 0.34721 0.34918 0.35119 Eigenvalues --- 0.35477 0.35489 0.35558 0.35592 0.35643 Eigenvalues --- 0.35656 0.35723 0.35899 0.36119 0.36364 Eigenvalues --- 0.37060 0.39594 0.40513 0.41987 0.42461 Eigenvalues --- 0.42820 0.43365 0.44180 0.45861 0.46010 Eigenvalues --- 0.46707 0.46795 0.47290 0.47540 0.47655 Eigenvalues --- 0.48040 0.49144 0.49478 0.50176 0.52469 Eigenvalues --- 0.52916 0.53305 0.54882 0.56639 0.60294 Eigenvalues --- 0.64105 0.65421 1.29662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.43056351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41915377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84888 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07691 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00001 0.00001 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96670 0.00000 0.00000 0.00001 0.00001 1.96671 D14 -2.23902 0.00000 0.00000 0.00001 0.00001 -2.23901 D15 -0.16976 0.00000 0.00000 0.00001 0.00001 -0.16975 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00000 -0.00000 -3.01911 D19 0.12976 0.00000 0.00000 -0.00000 -0.00000 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22383 0.00000 0.00000 0.00001 0.00001 1.22384 D32 -3.00988 0.00000 0.00000 0.00001 0.00001 -3.00987 D33 -2.99580 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84226 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16423 0.00000 0.00000 0.00001 0.00001 1.16424 D37 -2.96541 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00001 0.00001 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04298 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86190 -0.00000 0.00000 0.00000 0.00000 1.86190 D64 -1.28325 0.00000 0.00000 0.00000 0.00000 -1.28324 D65 -2.25643 0.00000 0.00000 0.00000 0.00000 -2.25643 D66 0.88160 0.00000 0.00000 0.00000 0.00000 0.88161 D67 -0.17299 0.00000 0.00000 0.00000 0.00000 -0.17299 D68 2.96505 0.00000 0.00000 0.00000 0.00000 2.96505 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95742 -0.00000 0.00000 -0.00003 -0.00003 -2.95745 D90 0.18423 -0.00000 0.00000 -0.00003 -0.00003 0.18420 D91 0.19226 -0.00000 0.00000 -0.00003 -0.00003 0.19223 D92 -2.94927 0.00000 0.00000 -0.00003 -0.00003 -2.94930 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02097 0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12444 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000023 0.000004 NO Predicted change in Energy=-9.073284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758476 -1.549803 2.613151 2 9 0 -3.555799 -0.925748 1.739895 3 9 0 -6.938367 -0.987057 -1.492521 4 8 0 -0.783356 0.307687 -1.220990 5 7 0 -2.204863 2.004744 0.785034 6 7 0 1.569468 -1.036514 0.238546 7 7 0 -1.995493 2.742845 -0.324636 8 7 0 -3.831023 3.466093 0.764877 9 7 0 8.697592 0.778849 -1.731809 10 6 0 -1.506803 -0.179113 -0.116125 11 6 0 -0.867429 -1.537329 0.291542 12 6 0 -1.388654 0.834267 1.047733 13 6 0 -2.976219 -0.397402 -0.489823 14 6 0 -0.783734 -2.490965 -0.902945 15 6 0 0.499028 -1.348849 0.899825 16 6 0 -3.934695 -0.765114 0.452727 17 6 0 -3.420002 -0.236734 -1.803082 18 6 0 2.669527 -0.932295 1.066360 19 6 0 -5.270008 -0.969397 0.152049 20 6 0 -4.751645 -0.432651 -2.158567 21 6 0 -3.307901 2.438388 1.413184 22 6 0 2.416818 -1.173192 2.389458 23 6 0 -5.651488 -0.795723 -1.169756 24 6 0 3.974357 -0.574140 0.479072 25 6 0 -2.994475 3.608082 -0.292260 26 6 0 5.158469 -0.666143 1.222933 27 6 0 4.034966 -0.132563 -0.849013 28 6 0 6.375828 -0.317016 0.660362 29 6 0 5.247849 0.217575 -1.423016 30 6 0 6.421624 0.126994 -0.666836 31 6 0 7.682340 0.488049 -1.256613 32 1 0 -1.519068 -1.968857 1.058443 33 1 0 -0.344479 1.144780 1.133264 34 1 0 -1.720132 0.407376 1.994149 35 1 0 -0.125944 -2.073330 -1.665880 36 1 0 -1.773984 -2.651250 -1.335296 37 1 0 -0.383437 -3.455007 -0.582194 38 1 0 -1.027227 1.242300 -1.341139 39 1 0 -2.694810 0.040845 -2.558934 40 1 0 -5.980315 -1.250592 0.919251 41 1 0 -5.092975 -0.308945 -3.179118 42 1 0 -3.676086 1.985267 2.323176 43 1 0 3.096197 -1.142936 3.228374 44 1 0 -3.115906 4.364867 -1.053865 45 1 0 5.135630 -1.024122 2.246383 46 1 0 3.118251 -0.065447 -1.422747 47 1 0 7.289903 -0.391423 1.238457 48 1 0 5.291595 0.561464 -2.450304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445783 0.000000 3 F 8.741546 4.679107 0.000000 4 O 4.530801 4.239651 6.295573 0.000000 5 N 4.975761 3.365200 6.045179 2.987443 0.000000 6 N 2.561234 5.341786 8.682298 3.077809 4.877856 7 N 5.885726 4.489479 6.301439 2.864039 1.349073 8 N 7.045483 4.507181 5.880644 4.817413 2.186399 9 N 9.345098 12.849279 15.737182 9.506383 11.256147 10 C 3.802529 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114336 6.351533 2.387238 3.818186 12 C 3.569943 2.876327 6.369413 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416692 2.826758 14 C 3.953117 4.137493 6.363084 2.816666 5.008022 15 C 1.744472 4.162494 7.821065 2.981019 4.309384 16 C 5.225804 1.351358 3.585428 3.726012 3.282508 17 C 6.219883 3.611906 3.610861 2.754474 3.633061 18 C 2.534955 6.261659 9.942962 4.323416 5.697809 19 C 6.537317 2.337022 2.342722 4.862738 4.317557 20 C 7.374195 4.107457 2.352177 4.144208 4.592578 21 C 5.820740 3.389042 5.775559 4.225173 1.341384 22 C 1.715217 6.012928 10.130345 5.046727 5.833815 23 C 7.481087 3.588159 1.340464 4.991878 4.852117 24 C 3.980967 7.643072 11.097081 5.128710 6.702762 25 C 7.009268 5.000035 6.173347 4.079730 2.086802 26 C 4.698244 8.733448 12.402020 6.498184 7.845002 27 C 4.972981 8.059237 11.025348 4.852671 6.795121 28 C 6.073532 10.008654 13.503764 7.428571 8.890128 29 C 6.290368 9.424192 12.245808 6.035260 7.975737 30 C 6.755827 10.317441 13.431761 7.228519 8.947075 31 C 8.189493 11.716383 14.696824 8.467692 10.209088 32 H 2.789253 2.387619 6.069609 3.304502 4.041605 33 H 3.266092 3.868806 7.410724 2.536898 2.078901 34 H 3.218263 2.282879 6.428941 3.350314 2.061191 35 H 4.400726 4.967913 6.900663 2.509852 5.192261 36 H 4.818379 3.950825 5.428177 3.122454 5.134173 37 H 3.891529 4.674733 7.063043 3.837429 5.915724 38 H 5.159553 4.537277 6.319377 0.973350 2.547305 39 H 6.419176 4.489492 4.494618 2.348394 3.908845 40 H 6.954864 2.580167 2.608440 5.832430 4.986909 41 H 8.326439 5.190380 2.590350 4.773606 5.422993 42 H 5.678569 2.971312 5.834101 4.872707 2.128557 43 H 2.451322 6.819955 11.090700 6.078822 6.631670 44 H 7.964996 5.999100 6.591412 4.682887 3.127575 45 H 4.423837 8.706730 12.639707 6.987903 8.074182 46 H 4.905132 7.435413 10.098999 3.924598 6.123359 47 H 6.774302 10.870427 14.500231 8.468480 9.802949 48 H 7.116544 9.901816 12.364758 6.203278 8.291403 6 7 8 9 10 6 N 0.000000 7 N 5.225866 0.000000 8 N 7.050943 2.253730 0.000000 9 N 7.614985 10.962640 13.054536 0.000000 10 C 3.213156 2.969871 4.411994 10.375828 0.000000 11 C 2.488391 4.469015 5.834481 10.047301 1.555552 12 C 3.592366 2.427822 3.601622 10.462375 1.547728 13 C 4.647823 3.293974 4.151091 11.798473 1.531824 14 C 2.992656 5.403293 6.895951 10.063511 2.546876 15 C 1.296412 4.946099 6.476976 8.869557 2.534520 16 C 5.515011 4.082962 4.243972 12.912424 2.561572 17 C 5.450019 3.618414 4.524851 12.160287 2.551367 18 C 1.380676 6.099503 7.854544 6.862603 4.405370 19 C 6.840352 4.972969 4.703170 14.202082 3.854631 20 C 6.787287 4.587314 4.959261 13.510434 3.842506 21 C 6.102741 2.198893 1.322927 12.521059 3.526195 22 C 2.315838 6.493854 7.949701 7.761664 4.760351 23 C 7.360944 5.157712 5.021949 14.446151 4.320736 24 C 2.460718 6.876586 8.793697 5.387719 5.527515 25 C 6.533270 1.321987 1.355548 12.115333 4.072719 26 C 3.739936 8.074363 9.904350 4.831552 6.815873 27 C 2.842287 6.701446 8.799361 4.832192 5.590215 28 C 4.878186 8.967273 10.885892 3.509129 7.921984 29 C 4.226584 7.749156 9.887651 3.508719 6.891346 30 C 5.071182 8.820864 10.877323 2.595980 7.953423 31 C 6.475106 9.980638 12.062864 1.158064 9.283650 32 H 3.328745 4.933561 5.913543 10.941459 2.140781 33 H 3.036735 2.721237 4.204781 9.492186 2.159783 34 H 3.998553 3.302576 3.914424 11.070218 2.200621 35 H 2.752499 5.337574 7.093758 9.273298 2.810084 36 H 4.032744 5.492428 6.787048 11.026183 2.769336 37 H 3.215052 6.409246 7.848699 10.085248 3.494375 38 H 3.798845 2.054861 4.152328 9.743691 1.936768 39 H 5.212549 3.575184 4.906223 11.446205 2.725263 40 H 7.583430 5.776990 5.185596 15.052831 4.715123 41 H 7.523160 5.201527 5.603439 13.908909 4.717988 42 H 6.402553 3.226334 2.155260 13.076936 3.916697 43 H 3.358764 7.324513 8.677462 7.724784 5.770809 44 H 7.266222 2.101917 2.151048 12.364379 4.910837 45 H 4.092563 8.464815 10.136950 5.635981 7.100521 46 H 2.470141 5.936558 8.096288 5.651319 4.807422 47 H 5.842888 9.923985 11.780480 3.489069 8.902921 48 H 4.861860 7.898008 10.099328 3.487736 7.225999 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059520 0.000000 15 C 1.507560 2.889847 3.861828 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839918 4.494279 17 C 3.548891 3.660678 1.395495 3.583534 4.888896 18 C 3.671031 4.426051 5.880669 4.269969 2.216375 19 C 4.441251 4.372684 2.449622 4.853332 5.829659 20 C 4.723397 4.816134 2.436818 4.643012 6.145140 21 C 4.797949 2.527898 3.431204 6.002866 5.394387 22 C 3.914093 4.506855 6.162545 4.777026 2.434704 23 C 5.056935 5.074039 2.788912 5.161401 6.512907 24 C 4.940222 5.573946 7.020007 5.312591 3.585403 25 C 5.598250 3.473945 4.010395 6.516033 6.180356 26 C 6.159375 6.719133 8.317386 6.569559 4.720262 27 C 5.225678 5.826497 7.025374 5.365151 4.128032 28 C 7.354588 7.858925 9.422854 7.643907 5.971499 29 C 6.589083 7.108311 8.299659 6.632244 5.513671 30 C 7.537821 8.027480 9.414127 7.669853 6.301562 31 C 8.921742 9.365512 10.722727 8.981871 7.721683 32 H 1.094982 2.806176 2.643839 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190196 2.642761 34 H 2.721736 1.089870 2.897506 4.203614 3.034229 35 H 2.160695 4.172799 3.509403 1.090494 2.738303 36 H 2.170084 4.239827 2.690729 1.092343 3.443631 37 H 2.162210 4.697339 4.009987 1.092015 2.722320 38 H 3.227619 2.450271 2.685504 3.766772 3.750390 39 H 3.735662 3.917092 2.133652 3.578348 4.908652 40 H 5.159248 5.044452 3.426079 5.644765 6.480117 41 H 5.604431 5.735433 3.423563 5.339638 6.999262 42 H 4.942142 2.860751 3.752318 6.229784 5.529361 43 H 4.948824 5.364552 7.159263 5.825706 3.494257 44 H 6.457684 4.457045 4.797589 7.243220 7.037841 45 H 6.334154 6.888880 8.583805 6.863583 4.839085 46 H 4.581579 5.217753 6.174391 4.623724 3.728510 47 H 8.291671 8.766758 10.410584 8.612625 6.866391 48 H 7.060895 7.545622 8.551004 6.972896 6.151533 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634776 6.767560 0.000000 19 C 1.383907 2.789598 7.992094 0.000000 20 C 2.756228 1.392130 8.107009 2.428115 0.000000 21 C 3.402613 4.184879 6.871058 4.129567 4.804650 22 C 6.652757 7.247263 1.368387 8.008422 8.521725 23 C 2.362364 2.386022 8.617317 1.386672 1.385383 24 C 7.911401 7.745877 1.475047 9.258588 9.117031 25 C 4.534739 4.152862 7.385242 5.131158 4.785214 26 C 9.126262 9.106664 2.508024 10.487702 10.473749 27 C 8.100010 7.516492 2.484482 9.396008 8.888730 28 C 10.322345 10.101153 3.778898 11.675165 11.479564 29 C 9.423545 8.688066 3.763899 10.701170 10.047572 30 C 10.454790 9.913675 4.266648 11.771445 11.286293 31 C 11.808800 11.139387 5.704548 13.109988 12.500607 32 H 2.766070 3.847353 4.314957 3.986229 4.812342 33 H 4.123164 4.470967 3.661004 5.449162 5.722547 34 H 2.941938 4.209916 4.682373 4.229711 5.209679 35 H 4.550441 3.773954 4.072071 5.566411 4.932715 36 H 3.379824 2.959407 5.335499 4.154878 3.803475 37 H 4.573623 4.590052 4.289801 5.531361 5.540833 38 H 3.962454 2.850668 4.918425 5.012226 4.164725 39 H 3.355143 1.083636 6.547204 3.873198 2.148269 40 H 2.153577 3.872235 8.656947 1.082684 3.413447 41 H 3.839271 2.167378 8.869560 3.400619 1.083205 42 H 3.336173 4.693492 7.096376 3.998052 5.204726 43 H 7.568383 8.282367 2.213757 8.915564 9.545274 44 H 5.408968 4.672101 8.125670 5.877819 5.187695 45 H 9.249600 9.498263 2.735425 10.614450 10.840278 46 H 7.331506 6.551545 2.673655 8.582540 7.912745 47 H 11.258269 11.134494 4.655108 12.620052 12.511609 48 H 9.762778 8.771998 4.633949 10.984682 10.096537 21 22 23 24 25 21 C 0.000000 22 C 6.838789 0.000000 23 C 4.756412 8.826553 0.000000 24 C 7.935942 2.536606 9.768552 0.000000 25 C 2.091640 7.702875 5.217587 8.163979 0.000000 26 C 9.019630 3.022339 11.072349 1.401398 9.329272 27 C 8.102162 3.766831 9.714425 1.400883 7.982196 28 C 10.096218 4.404154 12.175172 2.421991 10.203748 29 C 9.283151 4.948124 10.949267 2.422092 8.983877 30 C 10.214337 5.202873 12.118761 2.791739 10.045955 31 C 11.476804 6.616591 13.395767 4.229655 11.165078 32 H 4.769651 4.230352 4.839215 5.697247 5.924818 33 H 3.245558 3.817824 6.101950 4.694145 3.888760 34 H 2.642639 4.446214 5.187803 5.973779 4.134747 35 H 6.321478 4.870488 5.692983 4.864243 6.511048 36 H 5.984267 5.798385 4.301792 6.375715 6.461947 37 H 6.875037 4.677480 5.930378 5.330670 7.535835 38 H 3.770729 5.622580 5.056353 5.623919 3.250713 39 H 4.679938 7.217286 3.372181 7.354283 4.237074 40 H 4.581958 8.525218 2.163095 9.987334 5.830070 41 H 5.641238 9.388980 2.141594 9.781063 5.299128 42 H 1.081186 6.863216 4.882283 8.275298 3.152559 43 H 7.558656 1.079931 9.797249 2.941659 8.489012 44 H 3.136003 8.552053 5.751026 8.775848 1.080514 45 H 9.163865 2.726653 11.317424 2.162043 9.695393 46 H 7.457018 4.031379 8.803728 2.146765 7.220681 47 H 10.970498 5.067833 13.169759 3.406303 11.140358 48 H 9.612530 5.890389 11.101028 3.406751 9.088344 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805411 6.152858 8.075669 7.531884 8.391887 33 H 5.793956 4.973990 6.893694 6.218393 7.075055 34 H 7.004454 6.441759 8.237008 7.763105 8.570160 35 H 6.184694 4.663370 7.125242 5.846783 6.979266 36 H 7.651411 6.350131 8.709233 7.585775 8.679486 37 H 6.461344 5.534628 7.555037 6.775412 7.690692 38 H 6.962719 5.268609 7.825771 6.358721 7.562009 39 H 8.745076 6.945775 9.631636 8.025421 9.311114 40 H 11.158240 10.231452 12.394066 11.563451 12.578613 41 H 11.162336 9.422304 12.094425 10.502083 11.793540 42 H 9.289234 8.602808 10.445403 9.838460 10.693788 43 H 2.915834 4.304327 4.246505 5.302454 5.276726 44 H 9.947872 8.450078 10.721550 9.342842 10.443842 45 H 1.084491 3.404089 2.133905 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801111 0.000000 33 H 8.400752 3.328662 0.000000 34 H 9.948891 2.561728 1.782501 0.000000 35 H 8.227846 3.061641 4.270738 4.700122 0.000000 36 H 9.964108 2.502125 4.748381 4.521426 1.777446 37 H 9.003293 2.487969 4.909415 4.831387 1.774742 38 H 8.742573 4.038741 2.568721 3.507330 3.451256 39 H 10.468108 4.301940 4.513874 4.670643 3.444758 40 H 13.943651 4.520841 6.127500 4.696107 6.452400 41 H 12.943720 5.786626 6.577094 6.217063 5.484007 42 H 12.002932 4.678394 3.636194 2.534513 6.707331 43 H 6.618755 5.166374 4.632644 5.208052 5.933089 44 H 11.474883 6.864968 4.778420 5.186551 7.124943 45 H 4.587305 6.825594 5.997897 7.008159 6.640091 46 H 4.600529 5.593210 4.470832 5.942111 3.823023 47 H 2.674482 8.950903 7.788118 9.076888 8.139949 48 H 2.673190 8.068393 6.704294 8.303085 6.075129 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964519 4.801579 0.000000 39 H 3.097190 4.633674 2.389007 0.000000 40 H 4.973735 6.199906 5.988068 4.955817 0.000000 41 H 4.461140 6.230688 4.723858 2.501634 4.297755 42 H 6.204812 6.991373 4.582102 5.345903 4.213225 43 H 6.842569 5.654551 6.600941 8.272245 9.366254 44 H 7.148836 8.296945 3.767696 4.597795 6.605407 45 H 7.951021 6.661092 7.482499 9.248839 11.197179 46 H 5.534256 4.945449 4.347625 5.924010 9.469605 47 H 9.689431 8.460524 8.859911 10.691190 13.301833 48 H 7.841377 7.199157 6.451457 8.004094 11.903504 41 42 43 44 45 41 H 0.000000 42 H 6.127497 0.000000 43 H 10.431396 7.514576 0.000000 44 H 5.501820 4.169017 9.341504 0.000000 45 H 11.600513 9.311749 2.266652 10.393300 0.000000 46 H 8.400498 8.024984 4.774347 7.656923 4.295509 47 H 13.147526 11.272896 4.702309 11.668672 2.461121 48 H 10.446439 10.258296 6.322352 9.332845 4.959564 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617292 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5914415270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 699. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1623 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000693 -0.000003018 -0.000002037 2 9 0.000000555 -0.000002445 -0.000000070 3 9 -0.000000296 0.000001270 0.000000709 4 8 -0.000000279 0.000001406 0.000000699 5 7 -0.000000047 -0.000001223 0.000003221 6 7 -0.000000353 -0.000000189 -0.000001430 7 7 -0.000000267 0.000000369 0.000003965 8 7 -0.000000147 -0.000001489 0.000005228 9 7 -0.000000668 0.000002657 -0.000001164 10 6 0.000000032 0.000000050 0.000000253 11 6 0.000000381 -0.000000543 -0.000001402 12 6 0.000000312 -0.000001471 0.000001468 13 6 -0.000000017 0.000000380 0.000000409 14 6 -0.000000031 0.000001065 -0.000002690 15 6 0.000000668 -0.000001044 -0.000001927 16 6 0.000000127 -0.000000860 0.000000234 17 6 -0.000000526 0.000001952 0.000000622 18 6 0.000000177 -0.000001102 -0.000001997 19 6 0.000000027 -0.000000630 0.000000227 20 6 -0.000000574 0.000002246 0.000000846 21 6 0.000000164 -0.000001887 0.000003989 22 6 0.000000692 -0.000002878 -0.000001687 23 6 -0.000000197 0.000000978 0.000000638 24 6 0.000000253 -0.000000259 -0.000001646 25 6 -0.000000256 0.000000240 0.000005317 26 6 0.000000553 -0.000001116 -0.000002017 27 6 -0.000000189 0.000001400 -0.000001240 28 6 0.000000190 -0.000000395 -0.000001985 29 6 -0.000000432 0.000002151 -0.000001000 30 6 -0.000000440 0.000001172 -0.000001264 31 6 0.000000031 0.000002237 -0.000001478 32 1 0.000000401 -0.000001417 -0.000001889 33 1 0.000000202 -0.000001455 0.000001604 34 1 0.000000476 -0.000002585 0.000001056 35 1 -0.000000307 0.000001979 -0.000002388 36 1 -0.000000170 0.000001467 -0.000002701 37 1 0.000000085 0.000000659 -0.000004029 38 1 -0.000000480 0.000001530 0.000001903 39 1 -0.000000678 0.000002933 0.000000871 40 1 0.000000349 -0.000001608 0.000000138 41 1 -0.000000796 0.000003484 0.000001077 42 1 0.000000455 -0.000003161 0.000003448 43 1 0.000001009 -0.000003772 -0.000002020 44 1 -0.000000608 0.000001030 0.000006264 45 1 0.000000652 -0.000002446 -0.000002478 46 1 -0.000000398 0.000001984 -0.000000767 47 1 0.000000350 -0.000001039 -0.000002307 48 1 -0.000000679 0.000003392 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000001727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000102 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= -3.37D-11 DEPred=-9.07D-12 R= 3.71D+00 Trust test= 3.71D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00255 0.00299 0.00468 0.00611 Eigenvalues --- 0.00783 0.00940 0.01260 0.01430 0.01485 Eigenvalues --- 0.01558 0.01813 0.01981 0.02090 0.02104 Eigenvalues --- 0.02148 0.02152 0.02182 0.02187 0.02192 Eigenvalues --- 0.02197 0.02201 0.02210 0.02216 0.02237 Eigenvalues --- 0.02262 0.02272 0.02280 0.02300 0.02311 Eigenvalues --- 0.02461 0.02504 0.02743 0.02843 0.04044 Eigenvalues --- 0.04889 0.05146 0.05249 0.05637 0.05668 Eigenvalues --- 0.05714 0.05850 0.06687 0.06931 0.07240 Eigenvalues --- 0.07767 0.08469 0.08635 0.09217 0.12466 Eigenvalues --- 0.14238 0.14990 0.15795 0.15953 0.15968 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16026 0.16048 0.16099 0.16287 0.17200 Eigenvalues --- 0.17481 0.19577 0.20425 0.20638 0.22085 Eigenvalues --- 0.22462 0.22741 0.23299 0.23817 0.24044 Eigenvalues --- 0.24279 0.24302 0.24883 0.24974 0.25000 Eigenvalues --- 0.25330 0.25729 0.25979 0.26707 0.27691 Eigenvalues --- 0.28331 0.28845 0.29516 0.30611 0.31486 Eigenvalues --- 0.32602 0.33647 0.33896 0.34143 0.34548 Eigenvalues --- 0.34569 0.34588 0.34731 0.34924 0.35141 Eigenvalues --- 0.35477 0.35488 0.35567 0.35601 0.35642 Eigenvalues --- 0.35656 0.35731 0.35895 0.36146 0.36363 Eigenvalues --- 0.37072 0.39849 0.40536 0.41982 0.42519 Eigenvalues --- 0.42883 0.43371 0.44229 0.45895 0.46017 Eigenvalues --- 0.46729 0.46893 0.47295 0.47516 0.47659 Eigenvalues --- 0.48044 0.49321 0.49487 0.50242 0.52491 Eigenvalues --- 0.52921 0.53253 0.54877 0.56635 0.60444 Eigenvalues --- 0.64443 0.65539 1.29826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.04827977D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21447 0.78553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00000 0.00000 0.00000 0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84888 -0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64728 0.00000 0.00000 -0.00000 0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 -0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07691 A72 2.10578 -0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 -0.00000 3.12665 D5 -2.90087 -0.00000 0.00000 -0.00000 0.00000 -2.90087 D6 -0.82200 0.00000 0.00000 -0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 0.00000 -0.00000 -1.01976 D11 1.05771 -0.00000 -0.00000 0.00000 -0.00000 1.05771 D12 3.12697 -0.00000 -0.00000 0.00000 -0.00000 3.12697 D13 1.96671 -0.00000 -0.00001 0.00001 -0.00000 1.96671 D14 -2.23901 -0.00000 -0.00001 0.00001 -0.00000 -2.23901 D15 -0.16975 -0.00000 -0.00001 0.00001 -0.00000 -0.16975 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 -0.00000 0.00000 -3.01911 D19 0.12975 -0.00000 0.00000 -0.00000 -0.00000 0.12975 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00001 0.00000 -0.00000 -0.92971 D31 1.22384 -0.00000 -0.00001 0.00000 -0.00000 1.22383 D32 -3.00987 0.00000 -0.00001 0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00001 0.00000 -0.00000 -2.99580 D34 -0.84226 -0.00000 -0.00001 0.00000 -0.00000 -0.84226 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00000 1.20722 D36 1.16424 -0.00000 -0.00001 0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00000 -2.96541 D38 -0.91593 0.00000 -0.00001 0.00000 -0.00000 -0.91593 D39 1.29037 -0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 -0.00000 0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 -0.00000 1.25925 D48 -3.04298 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 0.00000 -0.00000 0.09974 D50 1.18183 -0.00000 -0.00000 0.00000 -0.00000 1.18183 D51 -1.95863 0.00000 -0.00000 0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86190 0.00000 -0.00000 0.00000 0.00000 1.86190 D64 -1.28324 0.00000 -0.00000 0.00000 -0.00000 -1.28324 D65 -2.25643 0.00000 -0.00000 0.00000 0.00000 -2.25643 D66 0.88161 -0.00000 -0.00000 0.00000 -0.00000 0.88161 D67 -0.17299 0.00000 -0.00000 0.00000 0.00000 -0.17298 D68 2.96505 -0.00000 -0.00000 0.00000 -0.00000 2.96505 D69 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 -0.00000 0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00710 D89 -2.95745 0.00000 0.00003 0.00000 0.00003 -2.95742 D90 0.18420 0.00000 0.00002 0.00001 0.00003 0.18423 D91 0.19223 0.00000 0.00002 0.00001 0.00003 0.19226 D92 -2.94930 0.00000 0.00002 0.00001 0.00003 -2.94927 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 0.00000 0.00000 0.02097 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00346 D107 -0.00630 0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 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 0.000019 0.000004 NO Predicted change in Energy=-3.069320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549793 2.613157 2 9 0 -3.555801 -0.925747 1.739896 3 9 0 -6.938363 -0.987069 -1.492526 4 8 0 -0.783355 0.307687 -1.220986 5 7 0 -2.204869 2.004748 0.785030 6 7 0 1.569469 -1.036509 0.238551 7 7 0 -1.995495 2.742847 -0.324641 8 7 0 -3.831031 3.466093 0.764863 9 7 0 8.697593 0.778840 -1.731815 10 6 0 -1.506803 -0.179111 -0.116122 11 6 0 -0.867428 -1.537325 0.291550 12 6 0 -1.388659 0.834272 1.047734 13 6 0 -2.976218 -0.397404 -0.489822 14 6 0 -0.783733 -2.490965 -0.902934 15 6 0 0.499029 -1.348841 0.899831 16 6 0 -3.934695 -0.765116 0.452727 17 6 0 -3.420000 -0.236738 -1.803082 18 6 0 2.669529 -0.932290 1.066363 19 6 0 -5.270007 -0.969403 0.152047 20 6 0 -4.751641 -0.432658 -2.158569 21 6 0 -3.307910 2.438390 1.413174 22 6 0 2.416821 -1.173185 2.389462 23 6 0 -5.651485 -0.795732 -1.169759 24 6 0 3.974358 -0.574138 0.479072 25 6 0 -2.994479 3.608082 -0.292271 26 6 0 5.158476 -0.666177 1.222921 27 6 0 4.034962 -0.132528 -0.849002 28 6 0 6.375835 -0.317053 0.660349 29 6 0 5.247845 0.217608 -1.423006 30 6 0 6.421625 0.126991 -0.666838 31 6 0 7.682341 0.488043 -1.256617 32 1 0 -1.519066 -1.968850 1.058453 33 1 0 -0.344485 1.144787 1.133268 34 1 0 -1.720139 0.407383 1.994150 35 1 0 -0.125944 -2.073332 -1.665871 36 1 0 -1.773983 -2.651253 -1.335283 37 1 0 -0.383434 -3.455005 -0.582179 38 1 0 -1.027227 1.242300 -1.341138 39 1 0 -2.694807 0.040842 -2.558933 40 1 0 -5.980315 -1.250598 0.919248 41 1 0 -5.092970 -0.308955 -3.179120 42 1 0 -3.676098 1.985270 2.323165 43 1 0 3.096202 -1.142927 3.228376 44 1 0 -3.115909 4.364865 -1.053877 45 1 0 5.135640 -1.024184 2.246362 46 1 0 3.118243 -0.065385 -1.422726 47 1 0 7.289914 -0.391487 1.238434 48 1 0 5.291587 0.561523 -2.450286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445788 0.000000 3 F 8.741549 4.679107 0.000000 4 O 4.530800 4.239651 6.295573 0.000000 5 N 4.975765 3.365202 6.045179 2.987443 0.000000 6 N 2.561234 5.341787 8.682296 3.077806 4.877859 7 N 5.885728 4.489483 6.301442 2.864039 1.349073 8 N 7.045489 4.507184 5.880643 4.817411 2.186399 9 N 9.345097 12.849283 15.737180 9.506383 11.256156 10 C 3.802531 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114335 6.351532 2.387238 3.818186 12 C 3.569947 2.876328 6.369413 2.406403 1.450939 13 C 4.990436 2.363622 4.129371 2.416693 2.826757 14 C 3.953116 4.137489 6.363080 2.816667 5.008022 15 C 1.744472 4.162495 7.821065 2.981017 4.309386 16 C 5.225808 1.351358 3.585428 3.726012 3.282509 17 C 6.219885 3.611906 3.610861 2.754474 3.633059 18 C 2.534954 6.261663 9.942962 4.323415 5.697815 19 C 6.537321 2.337022 2.342722 4.862739 4.317558 20 C 7.374198 4.107457 2.352177 4.144209 4.592577 21 C 5.820747 3.389044 5.775556 4.225172 1.341384 22 C 1.715217 6.012934 10.130348 5.046727 5.833822 23 C 7.481090 3.588159 1.340464 4.991878 4.852117 24 C 3.980967 7.643076 11.097081 5.128709 6.702769 25 C 7.009271 5.000039 6.173349 4.079729 2.086802 26 C 4.698244 8.733456 12.402021 6.498188 7.845026 27 C 4.972980 8.059235 11.025345 4.852664 6.795109 28 C 6.073532 10.008662 13.503764 7.428575 8.890151 29 C 6.290367 9.424192 12.245805 6.035255 7.975728 30 C 6.755826 10.317444 13.431760 7.228518 8.947083 31 C 8.189492 11.716387 14.696823 8.467692 10.209096 32 H 2.789253 2.387617 6.069610 3.304503 4.041604 33 H 3.266093 3.868806 7.410724 2.536899 2.078901 34 H 3.218269 2.282878 6.428939 3.350314 2.061191 35 H 4.400725 4.967909 6.900657 2.509854 5.192261 36 H 4.818378 3.950819 5.428172 3.122457 5.134172 37 H 3.891527 4.674729 7.063040 3.837430 5.915724 38 H 5.159553 4.537278 6.319378 0.973350 2.547304 39 H 6.419177 4.489492 4.494618 2.348395 3.908843 40 H 6.954869 2.580167 2.608440 5.832431 4.986911 41 H 8.326441 5.190380 2.590350 4.773606 5.422991 42 H 5.678578 2.971312 5.834095 4.872705 2.128557 43 H 2.451322 6.819962 11.090704 6.078822 6.631678 44 H 7.964999 5.999105 6.591416 4.682886 3.127575 45 H 4.423838 8.706742 12.639708 6.987911 8.074218 46 H 4.905130 7.435406 10.098995 3.924583 6.123329 47 H 6.774302 10.870438 14.500232 8.468487 9.802980 48 H 7.116542 9.901812 12.364753 6.203268 8.291382 6 7 8 9 10 6 N 0.000000 7 N 5.225867 0.000000 8 N 7.050945 2.253730 0.000000 9 N 7.614985 10.962646 13.054546 0.000000 10 C 3.213156 2.969872 4.411993 10.375830 0.000000 11 C 2.488391 4.469015 5.834480 10.047301 1.555552 12 C 3.592370 2.427822 3.601622 10.462383 1.547728 13 C 4.647822 3.293976 4.151090 11.798474 1.531824 14 C 2.992656 5.403294 6.895949 10.063510 2.546876 15 C 1.296412 4.946099 6.476977 8.869557 2.534520 16 C 5.515011 4.082965 4.243973 12.912426 2.561572 17 C 5.450017 3.618415 4.524847 12.160285 2.551367 18 C 1.380676 6.099506 7.854550 6.862603 4.405372 19 C 6.840352 4.972973 4.703171 14.202083 3.854631 20 C 6.787286 4.587316 4.959258 13.510432 3.842506 21 C 6.102745 2.198893 1.322927 12.521070 3.526194 22 C 2.315838 6.493859 7.949710 7.761663 4.760353 23 C 7.360943 5.157715 5.021948 14.446150 4.320736 24 C 2.460718 6.876590 8.793705 5.387719 5.527516 25 C 6.533270 1.321987 1.355548 12.115340 4.072719 26 C 3.739933 8.074385 9.904378 4.831552 6.815879 27 C 2.842290 6.701429 8.799346 4.832192 5.590210 28 C 4.878185 8.967294 10.885919 3.509129 7.921990 29 C 4.226586 7.749143 9.887640 3.508719 6.891343 30 C 5.071182 8.820868 10.877331 2.595980 7.953425 31 C 6.475106 9.980643 12.062873 1.158064 9.283652 32 H 3.328745 4.933561 5.913543 10.941459 2.140781 33 H 3.036740 2.721237 4.204782 9.492196 2.159783 34 H 3.998559 3.302576 3.914424 11.070228 2.200621 35 H 2.752499 5.337574 7.093756 9.273298 2.810084 36 H 4.032743 5.492429 6.787045 11.026182 2.769337 37 H 3.215051 6.409247 7.848698 10.085245 3.494375 38 H 3.798844 2.054860 4.152326 9.743693 1.936768 39 H 5.212547 3.575183 4.906218 11.446203 2.725263 40 H 7.583430 5.776994 5.185599 15.052832 4.715123 41 H 7.523157 5.201528 5.603435 13.908905 4.717988 42 H 6.402557 3.226334 2.155260 13.076948 3.916696 43 H 3.358764 7.324517 8.677473 7.724782 5.770812 44 H 7.266221 2.101917 2.151048 12.364385 4.910837 45 H 4.092559 8.464849 10.136993 5.635982 7.100531 46 H 2.470147 5.936520 8.096252 5.651319 4.807411 47 H 5.842886 9.924015 11.780519 3.489069 8.902930 48 H 4.861863 7.897982 10.099301 3.487736 7.225993 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059518 0.000000 15 C 1.507560 2.889849 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839914 4.494280 17 C 3.548892 3.660677 1.395495 3.583533 4.888895 18 C 3.671031 4.426057 5.880670 4.269967 2.216375 19 C 4.441250 4.372684 2.449622 4.853328 5.829660 20 C 4.723398 4.816133 2.436818 4.643010 6.145140 21 C 4.797948 2.527898 3.431202 6.002864 5.394389 22 C 3.914093 4.506861 6.162548 4.777024 2.434704 23 C 5.056935 5.074039 2.788912 5.161397 6.512907 24 C 4.940221 5.573953 7.020008 5.312589 3.585403 25 C 5.598250 3.473945 4.010396 6.516033 6.180356 26 C 6.159372 6.719152 8.317390 6.569548 4.720260 27 C 5.225681 5.826490 7.025370 5.365162 4.128033 28 C 7.354586 7.858943 9.422858 7.643897 5.971498 29 C 6.589086 7.108306 8.299656 6.632253 5.513672 30 C 7.537821 8.027487 9.414127 7.669852 6.301561 31 C 8.921742 9.365519 10.722727 8.981870 7.721683 32 H 1.094982 2.806175 2.643841 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190197 2.642762 34 H 2.721736 1.089870 2.897505 4.203614 3.034233 35 H 2.160695 4.172801 3.509400 1.090494 2.738303 36 H 2.170084 4.239826 2.690727 1.092343 3.443631 37 H 2.162210 4.697339 4.009986 1.092015 2.722319 38 H 3.227619 2.450271 2.685505 3.766774 3.750389 39 H 3.735663 3.917091 2.133652 3.578350 4.908652 40 H 5.159247 5.044452 3.426079 5.644760 6.480118 41 H 5.604432 5.735432 3.423563 5.339636 6.999262 42 H 4.942141 2.860751 3.752314 6.229781 5.529364 43 H 4.948824 5.364560 7.159267 5.825704 3.494257 44 H 6.457684 4.457045 4.797591 7.243220 7.037840 45 H 6.334148 6.888908 8.583811 6.863563 4.839082 46 H 4.581585 5.217731 6.174383 4.623748 3.728513 47 H 8.291668 8.766783 10.410590 8.612609 6.866389 48 H 7.060899 7.545610 8.550998 6.972912 6.151535 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634778 6.767560 0.000000 19 C 1.383907 2.789598 7.992095 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402612 4.184875 6.871066 4.129567 4.804646 22 C 6.652761 7.247264 1.368387 8.008426 8.521726 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911403 7.745876 1.475047 9.258589 9.117030 25 C 4.534742 4.152861 7.385246 5.131161 4.785214 26 C 9.126267 9.106665 2.508023 10.487706 10.473749 27 C 8.100007 7.516488 2.484482 9.396006 8.888726 28 C 10.322350 10.101154 3.778897 11.675169 11.479564 29 C 9.423543 8.688062 3.763899 10.701168 10.047568 30 C 10.454791 9.913674 4.266648 11.771445 11.286291 31 C 11.808802 11.139385 5.704548 13.109989 12.500605 32 H 2.766071 3.847355 4.314956 3.986230 4.812344 33 H 4.123164 4.470967 3.661012 5.449162 5.722547 34 H 2.941937 4.209915 4.682382 4.229709 5.209678 35 H 4.550437 3.773951 4.072069 5.566406 4.932711 36 H 3.379818 2.959407 5.335498 4.154871 3.803473 37 H 4.573620 4.590052 4.289798 5.531357 5.540832 38 H 3.962455 2.850668 4.918425 5.012227 4.164726 39 H 3.355143 1.083636 6.547202 3.873198 2.148269 40 H 2.153577 3.872235 8.656949 1.082684 3.413447 41 H 3.839271 2.167378 8.869558 3.400619 1.083205 42 H 3.336170 4.693487 7.096386 3.998048 5.204720 43 H 7.568388 8.282369 2.213757 8.915569 9.545277 44 H 5.408972 4.672101 8.125673 5.877824 5.187697 45 H 9.249607 9.498265 2.735425 10.614455 10.840279 46 H 7.331500 6.551538 2.673655 8.582535 7.912739 47 H 11.258277 11.134497 4.655108 12.620057 12.511610 48 H 9.762774 8.771992 4.633949 10.984678 10.096531 21 22 23 24 25 21 C 0.000000 22 C 6.838799 0.000000 23 C 4.756409 8.826556 0.000000 24 C 7.935951 2.536606 9.768552 0.000000 25 C 2.091640 7.702881 5.217589 8.163984 0.000000 26 C 9.019658 3.022340 11.072351 1.401398 9.329296 27 C 8.102151 3.766828 9.714422 1.400883 7.982178 28 C 10.096243 4.404155 12.175173 2.421991 10.203772 29 C 9.283143 4.948122 10.949264 2.422092 8.983863 30 C 10.214347 5.202872 12.118760 2.791739 10.045961 31 C 11.476814 6.616590 13.395766 4.229655 11.165084 32 H 4.769650 4.230352 4.839217 5.697247 5.924818 33 H 3.245558 3.817831 6.101950 4.694154 3.888760 34 H 2.642639 4.446224 5.187801 5.973788 4.134747 35 H 6.321477 4.870487 5.692978 4.864242 6.511048 36 H 5.984264 5.798383 4.301788 6.375714 6.461947 37 H 6.875035 4.677477 5.930375 5.330667 7.535835 38 H 3.770728 5.622581 5.056353 5.623919 3.250712 39 H 4.679933 7.217286 3.372181 7.354281 4.237071 40 H 4.581959 8.525223 2.163095 9.987336 5.830074 41 H 5.641233 9.388981 2.141594 9.781060 5.299127 42 H 1.081186 6.863228 4.882278 8.275309 3.152559 43 H 7.558667 1.079931 9.797253 2.941658 8.489019 44 H 3.136003 8.552057 5.751029 8.775852 1.080514 45 H 9.163906 2.726657 11.317427 2.162043 9.695432 46 H 7.456988 4.031376 8.803722 2.146765 7.220642 47 H 10.970534 5.067835 13.169761 3.406303 11.140393 48 H 9.612508 5.890386 11.101024 3.406751 9.088314 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791393 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805407 6.152861 8.075666 7.531887 8.391886 33 H 5.793980 4.973981 6.893716 6.218388 7.075064 34 H 7.004475 6.441755 8.237028 7.763103 8.570170 35 H 6.184683 4.663383 7.125233 5.846794 6.979266 36 H 7.651400 6.350141 8.709223 7.585785 8.679485 37 H 6.461325 5.534643 7.555021 6.775425 7.690689 38 H 6.962729 5.268597 7.825781 6.358712 7.562010 39 H 8.745076 6.945770 9.631636 8.025416 9.311111 40 H 11.158244 10.231450 12.394070 11.563449 12.578615 41 H 11.162335 9.422299 12.094423 10.502079 11.793537 42 H 9.289263 8.602800 10.445430 9.838454 10.693799 43 H 2.915838 4.304322 4.246507 5.302450 5.276724 44 H 9.947896 8.450058 10.721573 9.342825 10.443847 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801111 0.000000 33 H 8.400762 3.328660 0.000000 34 H 9.948901 2.561726 1.782501 0.000000 35 H 8.227846 3.061641 4.270741 4.700123 0.000000 36 H 9.964108 2.502124 4.748382 4.521424 1.777446 37 H 9.003290 2.487969 4.909416 4.831386 1.774742 38 H 8.742575 4.038741 2.568721 3.507329 3.451258 39 H 10.468105 4.301943 4.513874 4.670642 3.444757 40 H 13.943652 4.520841 6.127500 4.696106 6.452394 41 H 12.943717 5.786628 6.577094 6.217061 5.484004 42 H 12.002944 4.678392 3.636195 2.534513 6.707328 43 H 6.618753 5.166374 4.632650 5.208063 5.933088 44 H 11.474888 6.864969 4.778420 5.186551 7.124943 45 H 4.587306 6.825587 5.997932 7.008189 6.640072 46 H 4.600529 5.593216 4.470806 5.942095 3.823051 47 H 2.674482 8.950899 7.788148 9.076914 8.139935 48 H 2.673190 8.068397 6.704279 8.303076 6.075147 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964522 4.801580 0.000000 39 H 3.097194 4.633675 2.389007 0.000000 40 H 4.973728 6.199901 5.988069 4.955817 0.000000 41 H 4.461140 6.230687 4.723859 2.501634 4.297755 42 H 6.204807 6.991370 4.582100 5.345897 4.213222 43 H 6.842568 5.654548 6.600942 8.272246 9.366260 44 H 7.148837 8.296945 3.767695 4.597793 6.605413 45 H 7.951002 6.661060 7.482515 9.248841 11.197185 46 H 5.534278 4.945481 4.347599 5.924002 9.469600 47 H 9.689416 8.460499 8.859926 10.691191 13.301839 48 H 7.841393 7.199180 6.451440 8.004087 11.903501 41 42 43 44 45 41 H 0.000000 42 H 6.127490 0.000000 43 H 10.431398 7.514591 0.000000 44 H 5.501820 4.169017 9.341509 0.000000 45 H 11.600512 9.311791 2.266663 10.393339 0.000000 46 H 8.400492 8.024958 4.774341 7.656880 4.295509 47 H 13.147525 11.272934 4.702313 11.668707 2.461121 48 H 10.446433 10.258278 6.322346 9.332811 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617291 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5912120978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2759 1903. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2823 2483. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000803 -0.000003074 -0.000001989 2 9 0.000000536 -0.000002426 -0.000000102 3 9 -0.000000316 0.000001278 0.000000714 4 8 -0.000000309 0.000001421 0.000000691 5 7 0.000000069 -0.000001150 0.000003152 6 7 0.000000176 -0.000000081 -0.000001607 7 7 -0.000000318 0.000000260 0.000003965 8 7 -0.000000075 -0.000001312 0.000005328 9 7 -0.000000540 0.000002728 -0.000001207 10 6 -0.000000053 0.000000030 0.000000241 11 6 0.000000198 -0.000000452 -0.000001576 12 6 0.000000225 -0.000001443 0.000001486 13 6 -0.000000081 0.000000353 0.000000397 14 6 -0.000000044 0.000001013 -0.000002727 15 6 0.000000314 -0.000001186 -0.000001631 16 6 0.000000160 -0.000000865 0.000000206 17 6 -0.000000449 0.000001929 0.000000718 18 6 0.000000364 -0.000001118 -0.000001711 19 6 0.000000118 -0.000000613 0.000000311 20 6 -0.000000548 0.000002260 0.000000818 21 6 0.000000134 -0.000001972 0.000003961 22 6 0.000000696 -0.000002816 -0.000001985 23 6 -0.000000247 0.000000983 0.000000596 24 6 0.000000186 -0.000000292 -0.000001621 25 6 -0.000000294 0.000000135 0.000005299 26 6 0.000000302 -0.000001108 -0.000002084 27 6 -0.000000221 0.000001283 -0.000001051 28 6 0.000000165 -0.000000355 -0.000001878 29 6 -0.000000423 0.000002097 -0.000001054 30 6 -0.000000213 0.000001265 -0.000001422 31 6 -0.000000272 0.000002126 -0.000001349 32 1 0.000000411 -0.000001418 -0.000001872 33 1 0.000000230 -0.000001448 0.000001591 34 1 0.000000489 -0.000002600 0.000001072 35 1 -0.000000283 0.000002006 -0.000002395 36 1 -0.000000152 0.000001479 -0.000002675 37 1 0.000000101 0.000000655 -0.000004012 38 1 -0.000000465 0.000001533 0.000001899 39 1 -0.000000679 0.000002914 0.000000860 40 1 0.000000328 -0.000001599 0.000000135 41 1 -0.000000806 0.000003483 0.000001063 42 1 0.000000465 -0.000003141 0.000003486 43 1 0.000000913 -0.000003754 -0.000002109 44 1 -0.000000607 0.000001037 0.000006257 45 1 0.000000675 -0.000002357 -0.000002496 46 1 -0.000000365 0.000001932 -0.000000811 47 1 0.000000370 -0.000000966 -0.000002274 48 1 -0.000000670 0.000003346 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000034 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= 3.73D-11 DEPred=-3.07D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00250 0.00329 0.00458 0.00548 Eigenvalues --- 0.00783 0.00937 0.01281 0.01441 0.01478 Eigenvalues --- 0.01547 0.01811 0.01944 0.02088 0.02101 Eigenvalues --- 0.02149 0.02152 0.02183 0.02187 0.02189 Eigenvalues --- 0.02197 0.02200 0.02210 0.02216 0.02237 Eigenvalues --- 0.02263 0.02272 0.02282 0.02296 0.02306 Eigenvalues --- 0.02478 0.02506 0.02568 0.02806 0.04053 Eigenvalues --- 0.04870 0.05080 0.05250 0.05638 0.05660 Eigenvalues --- 0.05717 0.05814 0.06705 0.07049 0.07084 Eigenvalues --- 0.07714 0.08503 0.08582 0.09222 0.12398 Eigenvalues --- 0.14024 0.14862 0.15633 0.15952 0.15973 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16025 0.16036 0.16085 0.16282 0.17187 Eigenvalues --- 0.17540 0.19456 0.20091 0.20354 0.22097 Eigenvalues --- 0.22464 0.22746 0.23272 0.23791 0.24061 Eigenvalues --- 0.24280 0.24396 0.24868 0.24960 0.25001 Eigenvalues --- 0.25355 0.25738 0.25984 0.26796 0.27732 Eigenvalues --- 0.28190 0.28820 0.29474 0.30521 0.31407 Eigenvalues --- 0.32558 0.33590 0.33859 0.34114 0.34551 Eigenvalues --- 0.34563 0.34595 0.34760 0.34921 0.35192 Eigenvalues --- 0.35476 0.35487 0.35543 0.35619 0.35635 Eigenvalues --- 0.35661 0.35740 0.35896 0.36126 0.36361 Eigenvalues --- 0.37111 0.39675 0.40699 0.41981 0.42427 Eigenvalues --- 0.42731 0.43333 0.44177 0.45974 0.46118 Eigenvalues --- 0.46699 0.46785 0.47325 0.47540 0.47664 Eigenvalues --- 0.48052 0.49368 0.49473 0.50366 0.52399 Eigenvalues --- 0.52907 0.53411 0.54912 0.56638 0.60288 Eigenvalues --- 0.64038 0.65534 1.29645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.29942622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60276 0.39724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00000 -0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 -0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64728 -0.00000 -0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 -0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07691 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12665 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 0.00000 -0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 -0.00000 -0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 0.00000 0.00000 1.29999 D8 3.02898 0.00000 0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00001 -0.00001 -1.01977 D11 1.05771 -0.00000 0.00000 -0.00001 -0.00001 1.05770 D12 3.12697 -0.00000 0.00000 -0.00001 -0.00001 3.12696 D13 1.96671 -0.00000 0.00000 -0.00002 -0.00002 1.96669 D14 -2.23901 -0.00000 0.00000 -0.00002 -0.00002 -2.23903 D15 -0.16975 -0.00000 0.00000 -0.00002 -0.00002 -0.16977 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 -0.00000 0.00001 0.00001 -3.01910 D19 0.12975 -0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00441 0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20722 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16423 -0.00000 0.00000 -0.00001 -0.00001 1.16423 D37 -2.96541 0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91593 -0.00000 0.00000 -0.00001 -0.00001 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00000 0.09974 D50 1.18183 -0.00000 0.00000 -0.00001 -0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 0.00000 -0.00001 -0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86190 -0.00000 -0.00000 -0.00000 -0.00001 1.86190 D64 -1.28324 -0.00000 0.00000 -0.00001 -0.00001 -1.28325 D65 -2.25643 -0.00000 -0.00000 -0.00000 -0.00000 -2.25644 D66 0.88161 -0.00000 0.00000 -0.00001 -0.00001 0.88160 D67 -0.17298 -0.00000 -0.00000 -0.00000 -0.00000 -0.17299 D68 2.96505 -0.00000 0.00000 -0.00001 -0.00000 2.96505 D69 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00710 -0.00000 -0.00000 0.00000 0.00000 0.00710 D89 -2.95742 -0.00000 -0.00001 0.00000 -0.00001 -2.95743 D90 0.18423 -0.00000 -0.00001 -0.00000 -0.00001 0.18422 D91 0.19226 -0.00000 -0.00001 -0.00000 -0.00001 0.19225 D92 -2.94927 -0.00000 -0.00001 -0.00000 -0.00001 -2.94928 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02097 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 -0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 -0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.644256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758485 -1.549774 2.613164 2 9 0 -3.555806 -0.925764 1.739889 3 9 0 -6.938352 -0.987076 -1.492550 4 8 0 -0.783351 0.307704 -1.220970 5 7 0 -2.204884 2.004749 0.785045 6 7 0 1.569471 -1.036499 0.238554 7 7 0 -1.995500 2.742859 -0.324617 8 7 0 -3.831063 3.466075 0.764860 9 7 0 8.697601 0.778800 -1.731838 10 6 0 -1.506803 -0.179102 -0.116112 11 6 0 -0.867425 -1.537315 0.291558 12 6 0 -1.388670 0.834276 1.047749 13 6 0 -2.976215 -0.397399 -0.489822 14 6 0 -0.783729 -2.490955 -0.902927 15 6 0 0.499033 -1.348829 0.899837 16 6 0 -3.934695 -0.765124 0.452720 17 6 0 -3.419991 -0.236723 -1.803082 18 6 0 2.669533 -0.932280 1.066364 19 6 0 -5.270004 -0.969416 0.152032 20 6 0 -4.751630 -0.432647 -2.158577 21 6 0 -3.307942 2.438374 1.413173 22 6 0 2.416827 -1.173170 2.389465 23 6 0 -5.651477 -0.795735 -1.169774 24 6 0 3.974363 -0.574135 0.479070 25 6 0 -2.994495 3.608082 -0.292257 26 6 0 5.158480 -0.666163 1.222921 27 6 0 4.034968 -0.132546 -0.849011 28 6 0 6.375839 -0.317049 0.660343 29 6 0 5.247851 0.217579 -1.423021 30 6 0 6.421631 0.126973 -0.666851 31 6 0 7.682348 0.488013 -1.256636 32 1 0 -1.519061 -1.968842 1.058461 33 1 0 -0.344498 1.144795 1.133291 34 1 0 -1.720155 0.407380 1.994161 35 1 0 -0.125942 -2.073319 -1.665865 36 1 0 -1.773979 -2.651245 -1.335274 37 1 0 -0.383427 -3.454994 -0.582174 38 1 0 -1.027224 1.242317 -1.341118 39 1 0 -2.694797 0.040867 -2.558928 40 1 0 -5.980314 -1.250622 0.919226 41 1 0 -5.092955 -0.308937 -3.179129 42 1 0 -3.676140 1.985242 2.323154 43 1 0 3.096209 -1.142913 3.228378 44 1 0 -3.115919 4.364870 -1.053860 45 1 0 5.135644 -1.024154 2.246367 46 1 0 3.118249 -0.065412 -1.422737 47 1 0 7.289918 -0.391476 1.238430 48 1 0 5.291594 0.561477 -2.450306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530790 4.239651 6.295574 0.000000 5 N 4.975761 3.365208 6.045178 2.987442 0.000000 6 N 2.561234 5.341791 8.682294 3.077802 4.877868 7 N 5.885718 4.489492 6.301450 2.864041 1.349073 8 N 7.045489 4.507183 5.880621 4.817404 2.186399 9 N 9.345098 12.849296 15.737172 9.506385 11.256190 10 C 3.802528 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114330 6.351532 2.387238 3.818186 12 C 3.569942 2.876330 6.369412 2.406403 1.450939 13 C 4.990438 2.363622 4.129371 2.416693 2.826756 14 C 3.953117 4.137476 6.363072 2.816673 5.008021 15 C 1.744472 4.162498 7.821066 2.981012 4.309388 16 C 5.225814 1.351358 3.585428 3.726013 3.282512 17 C 6.219886 3.611906 3.610862 2.754474 3.633054 18 C 2.534955 6.261671 9.942963 4.323409 5.697826 19 C 6.537329 2.337022 2.342722 4.862739 4.317560 20 C 7.374201 4.107456 2.352176 4.144209 4.592573 21 C 5.820749 3.389042 5.775536 4.225165 1.341384 22 C 1.715217 6.012944 10.130352 5.046718 5.833827 23 C 7.481096 3.588159 1.340464 4.991878 4.852116 24 C 3.980967 7.643085 11.097079 5.128705 6.702787 25 C 7.009265 5.000046 6.173346 4.079725 2.086802 26 C 4.698244 8.733466 12.402020 6.498182 7.845038 27 C 4.972980 8.059246 11.025339 4.852666 6.795139 28 C 6.073532 10.008673 13.503762 7.428571 8.890169 29 C 6.290368 9.424203 12.245798 6.035258 7.975762 30 C 6.755827 10.317456 13.431754 7.228518 8.947111 31 C 8.189493 11.716400 14.696816 8.467694 10.209128 32 H 2.789253 2.387611 6.069616 3.304503 4.041600 33 H 3.266082 3.868808 7.410724 2.536899 2.078902 34 H 3.218271 2.282880 6.428938 3.350314 2.061191 35 H 4.400727 4.967898 6.900644 2.509859 5.192263 36 H 4.818379 3.950800 5.428161 3.122466 5.134171 37 H 3.891530 4.674716 7.063034 3.837434 5.915723 38 H 5.159542 4.537280 6.319380 0.973350 2.547303 39 H 6.419176 4.489492 4.494617 2.348395 3.908836 40 H 6.954878 2.580167 2.608440 5.832431 4.986915 41 H 8.326444 5.190380 2.590350 4.773606 5.422985 42 H 5.678586 2.971302 5.834064 4.872697 2.128557 43 H 2.451322 6.819975 11.090710 6.078813 6.631684 44 H 7.964991 5.999112 6.591416 4.682883 3.127576 45 H 4.423838 8.706751 12.639710 6.987902 8.074222 46 H 4.905131 7.435416 10.098988 3.924590 6.123365 47 H 6.774303 10.870449 14.500230 8.468481 9.802995 48 H 7.116543 9.901824 12.364744 6.203275 8.291424 6 7 8 9 10 6 N 0.000000 7 N 5.225871 0.000000 8 N 7.050953 2.253729 0.000000 9 N 7.614984 10.962673 13.054592 0.000000 10 C 3.213158 2.969875 4.411985 10.375838 0.000000 11 C 2.488391 4.469017 5.834473 10.047300 1.555552 12 C 3.592380 2.427822 3.601621 10.462411 1.547728 13 C 4.647822 3.293982 4.151075 11.798476 1.531824 14 C 2.992653 5.403299 6.895938 10.063499 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515012 4.082974 4.243962 12.912432 2.561572 17 C 5.450014 3.618417 4.524822 12.160280 2.551367 18 C 1.380676 6.099509 7.854565 6.862603 4.405374 19 C 6.840352 4.972983 4.703157 14.202085 3.854631 20 C 6.787282 4.587320 4.959230 13.510423 3.842506 21 C 6.102756 2.198893 1.322927 12.521115 3.526186 22 C 2.315838 6.493855 7.949721 7.761665 4.760353 23 C 7.360941 5.157723 5.021926 14.446145 4.320736 24 C 2.460718 6.876600 8.793728 5.387719 5.527520 25 C 6.533275 1.321987 1.355548 12.115375 4.072716 26 C 3.739934 8.074387 9.904398 4.831552 6.815881 27 C 2.842288 6.701454 8.799381 4.832192 5.590218 28 C 4.878185 8.967302 10.885946 3.509130 7.921993 29 C 4.226585 7.749171 9.887681 3.508719 6.891351 30 C 5.071181 8.820888 10.877368 2.595981 7.953431 31 C 6.475105 9.980667 12.062916 1.158064 9.283660 32 H 3.328745 4.933562 5.913534 10.941457 2.140781 33 H 3.036754 2.721234 4.204786 9.492232 2.159783 34 H 3.998573 3.302576 3.914425 11.070260 2.200621 35 H 2.752497 5.337581 7.093746 9.273287 2.810084 36 H 4.032741 5.492437 6.787029 11.026172 2.769338 37 H 3.215046 6.409251 7.848687 10.085227 3.494375 38 H 3.798841 2.054862 4.152319 9.743702 1.936768 39 H 5.212543 3.575181 4.906191 11.446194 2.725264 40 H 7.583431 5.777005 5.185590 15.052837 4.715123 41 H 7.523153 5.201531 5.603404 13.908891 4.717988 42 H 6.402571 3.226334 2.155260 13.076999 3.916685 43 H 3.358764 7.324513 8.677488 7.724786 5.770812 44 H 7.266224 2.101917 2.151048 12.364417 4.910836 45 H 4.092561 8.464843 10.137005 5.635982 7.100530 46 H 2.470144 5.936554 8.096290 5.651319 4.807421 47 H 5.842886 9.924019 11.780543 3.489069 8.902932 48 H 4.861861 7.898020 10.099350 3.487737 7.226004 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507559 2.889853 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839903 4.494282 17 C 3.548894 3.660675 1.395495 3.583534 4.888895 18 C 3.671030 4.426069 5.880671 4.269964 2.216375 19 C 4.441248 4.372684 2.449622 4.853317 5.829662 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797942 2.527898 3.431186 6.002853 5.394393 22 C 3.914093 4.506867 6.162550 4.777023 2.434704 23 C 5.056935 5.074038 2.788912 5.161390 6.512908 24 C 4.940221 5.573970 7.020009 5.312584 3.585403 25 C 5.598248 3.473944 4.010392 6.516030 6.180355 26 C 6.159372 6.719165 8.317391 6.569546 4.720261 27 C 5.225679 5.826517 7.025372 5.365150 4.128032 28 C 7.354585 7.858960 9.422859 7.643893 5.971498 29 C 6.589084 7.108335 8.299658 6.632240 5.513671 30 C 7.537820 8.027511 9.414129 7.669843 6.301561 31 C 8.921741 9.365546 10.722729 8.981860 7.721682 32 H 1.094982 2.806170 2.643844 2.158786 2.117140 33 H 2.859314 1.092719 3.455256 4.190200 2.642765 34 H 2.721736 1.089870 2.897504 4.203612 3.034240 35 H 2.160695 4.172804 3.509394 1.090494 2.738304 36 H 2.170084 4.239825 2.690722 1.092343 3.443631 37 H 2.162210 4.697339 4.009984 1.092015 2.722319 38 H 3.227619 2.450271 2.685506 3.766779 3.750384 39 H 3.735668 3.917088 2.133652 3.578357 4.908651 40 H 5.159245 5.044454 3.426079 5.644747 6.480121 41 H 5.604435 5.735430 3.423563 5.339637 6.999261 42 H 4.942132 2.860751 3.752293 6.229765 5.529370 43 H 4.948823 5.364565 7.159269 5.825703 3.494257 44 H 6.457683 4.457045 4.797589 7.243219 7.037838 45 H 6.334149 6.888913 8.583812 6.863566 4.839083 46 H 4.581582 5.217764 6.174386 4.623731 3.728512 47 H 8.291668 8.766797 10.410590 8.612607 6.866389 48 H 7.060896 7.545644 8.551001 6.972896 6.151534 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767557 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402600 4.184853 6.871083 4.129552 4.804622 22 C 6.652767 7.247263 1.368387 8.008433 8.521727 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745872 1.475047 9.258592 9.117026 25 C 4.534744 4.152850 7.385252 5.131162 4.785203 26 C 9.126272 9.106661 2.508024 10.487709 10.473745 27 C 8.100012 7.516483 2.484481 9.396007 8.888719 28 C 10.322355 10.101149 3.778898 11.675172 11.479558 29 C 9.423548 8.688056 3.763899 10.701169 10.047560 30 C 10.454796 9.913669 4.266648 11.771447 11.286283 31 C 11.808808 11.139380 5.704548 13.109991 12.500597 32 H 2.766071 3.847363 4.314956 3.986232 4.812352 33 H 4.123164 4.470966 3.661025 5.449162 5.722546 34 H 2.941937 4.209913 4.682399 4.229709 5.209676 35 H 4.550426 3.773947 4.072068 5.566393 4.932703 36 H 3.379803 2.959411 5.335496 4.154855 3.803473 37 H 4.573610 4.590055 4.289793 5.531347 5.540833 38 H 3.962457 2.850668 4.918420 5.012229 4.164726 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336149 4.693459 7.096409 3.998022 5.204688 43 H 7.568396 8.282369 2.213757 8.915578 9.545278 44 H 5.408976 4.672093 8.125676 5.877828 5.187690 45 H 9.249612 9.498262 2.735425 10.614460 10.840277 46 H 7.331504 6.551534 2.673655 8.582535 7.912731 47 H 11.258282 11.134492 4.655108 12.620061 12.511604 48 H 9.762779 8.771986 4.633949 10.984678 10.096522 21 22 23 24 25 21 C 0.000000 22 C 6.838813 0.000000 23 C 4.756389 8.826560 0.000000 24 C 7.935976 2.536606 9.768551 0.000000 25 C 2.091641 7.702883 5.217585 8.163998 0.000000 26 C 9.019681 3.022341 11.072350 1.401398 9.329305 27 C 8.102187 3.766830 9.714418 1.400883 7.982206 28 C 10.096273 4.404156 12.175172 2.421991 10.203787 29 C 9.283184 4.948123 10.949259 2.422092 8.983896 30 C 10.214385 5.202874 12.118756 2.791739 10.045987 31 C 11.476857 6.616592 13.395762 4.229655 11.165116 32 H 4.769640 4.230352 4.839223 5.697246 5.924815 33 H 3.245563 3.817833 6.101950 4.694176 3.888760 34 H 2.642640 4.446237 5.187800 5.973810 4.134748 35 H 6.321469 4.870487 5.692966 4.864237 6.511046 36 H 5.984248 5.798383 4.301778 6.375709 6.461944 37 H 6.875026 4.677475 5.930370 5.330658 7.535832 38 H 3.770722 5.622572 5.056355 5.623918 3.250708 39 H 4.679911 7.217283 3.372181 7.354275 4.237055 40 H 4.581948 8.525232 2.163095 9.987341 5.830079 41 H 5.641208 9.388980 2.141594 9.781053 5.299113 42 H 1.081186 6.863251 4.882247 8.275340 3.152559 43 H 7.558686 1.079931 9.797259 2.941659 8.489022 44 H 3.136003 8.552056 5.751029 8.775862 1.080514 45 H 9.163921 2.726656 11.317428 2.162043 9.695431 46 H 7.457027 4.031377 8.803718 2.146765 7.220677 47 H 10.970562 5.067835 13.169760 3.406303 11.140405 48 H 9.612556 5.890388 11.101017 3.406751 9.088357 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805407 6.152859 8.075665 7.531884 8.391885 33 H 5.793994 4.974017 6.893736 6.218426 7.075095 34 H 7.004493 6.441785 8.237050 7.763134 8.570198 35 H 6.184682 4.663371 7.125230 5.846781 6.979257 36 H 7.651399 6.350131 8.709220 7.585773 8.679477 37 H 6.461321 5.534625 7.555013 6.775404 7.690674 38 H 6.962724 5.268606 7.825779 6.358723 7.562015 39 H 8.745069 6.945763 9.631628 8.025408 9.311103 40 H 11.158251 10.231453 12.394076 11.563452 12.578619 41 H 11.162328 9.422289 12.094414 10.502066 11.793525 42 H 9.289293 8.602839 10.445467 9.838499 10.693843 43 H 2.915838 4.304325 4.246508 5.302453 5.276727 44 H 9.947900 8.450083 10.721583 9.342855 10.443870 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400795 3.328653 0.000000 34 H 9.948931 2.561720 1.782501 0.000000 35 H 8.227836 3.061641 4.270749 4.700125 0.000000 36 H 9.964098 2.502124 4.748384 4.521418 1.777446 37 H 9.003273 2.487970 4.909418 4.831385 1.774742 38 H 8.742583 4.038741 2.568720 3.507329 3.451263 39 H 10.468096 4.301952 4.513872 4.670640 3.444758 40 H 13.943657 4.520842 6.127502 4.696106 6.452379 41 H 12.943704 5.786637 6.577092 6.217058 5.483997 42 H 12.002992 4.678378 3.636202 2.534514 6.707317 43 H 6.618756 5.166373 4.632652 5.208077 5.933088 44 H 11.474916 6.864967 4.778419 5.186551 7.124942 45 H 4.587306 6.825589 5.997936 7.008201 6.640076 46 H 4.600529 5.593213 4.470849 5.942127 3.823033 47 H 2.674482 8.950899 7.788164 9.076934 8.139934 48 H 2.673191 8.068394 6.704324 8.303111 6.075130 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801583 0.000000 39 H 3.097209 4.633685 2.389004 0.000000 40 H 4.973708 6.199888 5.988072 4.955817 0.000000 41 H 4.461144 6.230691 4.723858 2.501634 4.297755 42 H 6.204782 6.991356 4.582093 5.345872 4.213200 43 H 6.842567 5.654545 6.600933 8.272242 9.366272 44 H 7.148837 8.296944 3.767692 4.597779 6.605421 45 H 7.951005 6.661064 7.482506 9.248835 11.197193 46 H 5.534264 4.945457 4.347616 5.923996 9.469602 47 H 9.689414 8.460494 8.859921 10.691183 13.301846 48 H 7.841378 7.199154 6.451458 8.004079 11.903503 41 42 43 44 45 41 H 0.000000 42 H 6.127458 0.000000 43 H 10.431398 7.514619 0.000000 44 H 5.501809 4.169017 9.341508 0.000000 45 H 11.600508 9.311815 2.266660 10.393334 0.000000 46 H 8.400481 8.024998 4.774344 7.656913 4.295509 47 H 13.147516 11.272970 4.702313 11.668714 2.461121 48 H 10.446418 10.258327 6.322350 9.332853 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911591477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000750 -0.000003276 -0.000002013 2 9 0.000000495 -0.000002387 -0.000000054 3 9 -0.000000282 0.000001294 0.000000736 4 8 -0.000000422 0.000001362 0.000000680 5 7 0.000000042 -0.000001116 0.000003076 6 7 -0.000000011 -0.000000409 -0.000001453 7 7 -0.000000298 0.000000070 0.000003756 8 7 0.000000070 -0.000001122 0.000005427 9 7 -0.000000458 0.000002811 -0.000001233 10 6 0.000000137 -0.000000047 0.000000311 11 6 0.000000167 -0.000000411 -0.000001497 12 6 0.000000223 -0.000001364 0.000001502 13 6 -0.000000115 0.000000381 0.000000388 14 6 -0.000000063 0.000001017 -0.000002764 15 6 0.000000461 -0.000000933 -0.000001783 16 6 0.000000142 -0.000000929 0.000000264 17 6 -0.000000541 0.000001910 0.000000599 18 6 0.000000226 -0.000001072 -0.000001814 19 6 0.000000073 -0.000000574 0.000000243 20 6 -0.000000515 0.000002245 0.000000862 21 6 0.000000148 -0.000001947 0.000003997 22 6 0.000000790 -0.000002758 -0.000001844 23 6 -0.000000255 0.000001004 0.000000571 24 6 0.000000178 -0.000000363 -0.000001641 25 6 -0.000000428 0.000000054 0.000005440 26 6 0.000000558 -0.000001132 -0.000002005 27 6 -0.000000181 0.000001384 -0.000001333 28 6 0.000000219 -0.000000296 -0.000002153 29 6 -0.000000180 0.000002100 -0.000000829 30 6 -0.000000078 0.000001341 -0.000001502 31 6 -0.000000748 0.000001943 -0.000001140 32 1 0.000000431 -0.000001448 -0.000001959 33 1 0.000000167 -0.000001386 0.000001607 34 1 0.000000467 -0.000002576 0.000001032 35 1 -0.000000277 0.000002014 -0.000002390 36 1 -0.000000149 0.000001468 -0.000002667 37 1 0.000000112 0.000000685 -0.000004031 38 1 -0.000000424 0.000001563 0.000001883 39 1 -0.000000640 0.000002873 0.000000874 40 1 0.000000345 -0.000001579 0.000000161 41 1 -0.000000810 0.000003473 0.000001067 42 1 0.000000456 -0.000003117 0.000003516 43 1 0.000000981 -0.000003701 -0.000002078 44 1 -0.000000596 0.000001001 0.000006251 45 1 0.000000632 -0.000002395 -0.000002459 46 1 -0.000000380 0.000001957 -0.000000759 47 1 0.000000303 -0.000000993 -0.000002279 48 1 -0.000000721 0.000003385 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000079 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= -1.27D-11 DEPred=-7.64D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00254 0.00378 0.00466 0.00577 Eigenvalues --- 0.00835 0.00934 0.01255 0.01435 0.01478 Eigenvalues --- 0.01547 0.01821 0.01923 0.02091 0.02104 Eigenvalues --- 0.02149 0.02151 0.02183 0.02186 0.02192 Eigenvalues --- 0.02199 0.02200 0.02211 0.02218 0.02237 Eigenvalues --- 0.02266 0.02272 0.02281 0.02297 0.02304 Eigenvalues --- 0.02474 0.02504 0.02538 0.02804 0.04048 Eigenvalues --- 0.04875 0.05068 0.05250 0.05639 0.05673 Eigenvalues --- 0.05714 0.05814 0.06700 0.06930 0.06982 Eigenvalues --- 0.07696 0.08433 0.08616 0.09218 0.12363 Eigenvalues --- 0.13942 0.14981 0.15773 0.15949 0.15975 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16008 Eigenvalues --- 0.16035 0.16040 0.16087 0.16263 0.17184 Eigenvalues --- 0.17434 0.19476 0.20379 0.20575 0.22094 Eigenvalues --- 0.22450 0.22744 0.23242 0.23761 0.24047 Eigenvalues --- 0.24274 0.24459 0.24855 0.24964 0.24999 Eigenvalues --- 0.25337 0.25764 0.25970 0.26832 0.27726 Eigenvalues --- 0.28301 0.28908 0.29498 0.30544 0.31463 Eigenvalues --- 0.32576 0.33584 0.33914 0.34120 0.34553 Eigenvalues --- 0.34567 0.34598 0.34760 0.34922 0.35106 Eigenvalues --- 0.35476 0.35488 0.35546 0.35609 0.35651 Eigenvalues --- 0.35660 0.35726 0.35900 0.36133 0.36366 Eigenvalues --- 0.37051 0.39512 0.40487 0.42016 0.42451 Eigenvalues --- 0.42841 0.43379 0.44253 0.45858 0.46040 Eigenvalues --- 0.46664 0.46766 0.47284 0.47509 0.47655 Eigenvalues --- 0.48041 0.49095 0.49470 0.50134 0.52454 Eigenvalues --- 0.52906 0.53283 0.54897 0.56635 0.60284 Eigenvalues --- 0.64057 0.65447 1.29642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.33446417D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40656555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07691 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00001 -0.00001 3.12665 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01975 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00002 0.00002 1.96671 D14 -2.23903 0.00000 0.00000 0.00002 0.00002 -2.23901 D15 -0.16977 0.00000 0.00000 0.00002 0.00002 -0.16975 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00001 0.00001 -3.13490 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00002 0.00002 -0.92970 D31 1.22382 0.00000 0.00000 0.00002 0.00002 1.22384 D32 -3.00989 0.00000 0.00000 0.00002 0.00002 -3.00987 D33 -2.99581 0.00000 0.00000 0.00002 0.00002 -2.99579 D34 -0.84227 0.00000 0.00000 0.00002 0.00002 -0.84225 D35 1.20721 0.00000 0.00000 0.00002 0.00002 1.20723 D36 1.16423 0.00000 0.00000 0.00002 0.00002 1.16424 D37 -2.96542 0.00000 0.00000 0.00002 0.00002 -2.96540 D38 -0.91594 0.00000 0.00000 0.00002 0.00002 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95862 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93699 D53 2.20573 -0.00000 0.00000 0.00001 0.00001 2.20574 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86190 0.00000 0.00000 0.00001 0.00001 1.86191 D64 -1.28325 0.00000 0.00000 0.00001 0.00001 -1.28324 D65 -2.25644 0.00000 0.00000 0.00001 0.00001 -2.25643 D66 0.88160 0.00000 0.00000 0.00001 0.00001 0.88161 D67 -0.17299 0.00000 0.00000 0.00001 0.00001 -0.17298 D68 2.96505 0.00000 0.00000 0.00001 0.00001 2.96506 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00001 0.00001 -3.12669 D87 3.13892 -0.00000 0.00000 -0.00001 -0.00001 3.13892 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95743 -0.00000 0.00000 0.00004 0.00004 -2.95740 D90 0.18422 0.00000 0.00000 0.00004 0.00004 0.18426 D91 0.19225 0.00000 0.00000 0.00004 0.00004 0.19229 D92 -2.94928 0.00000 0.00000 0.00005 0.00005 -2.94924 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00001 0.00001 -3.13352 D102 0.02096 0.00000 0.00000 0.00001 0.00001 0.02097 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00001 -0.00001 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12444 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.457133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758474 -1.549809 2.613154 2 9 0 -3.555795 -0.925723 1.739906 3 9 0 -6.938373 -0.987058 -1.492500 4 8 0 -0.783358 0.307666 -1.221003 5 7 0 -2.204849 2.004748 0.785012 6 7 0 1.569465 -1.036520 0.238548 7 7 0 -1.995485 2.742835 -0.324668 8 7 0 -3.831002 3.466104 0.764852 9 7 0 8.697583 0.778886 -1.731791 10 6 0 -1.506802 -0.179121 -0.116131 11 6 0 -0.867432 -1.537336 0.291545 12 6 0 -1.388643 0.834270 1.047717 13 6 0 -2.976220 -0.397408 -0.489821 14 6 0 -0.783739 -2.490980 -0.902936 15 6 0 0.499025 -1.348856 0.899827 16 6 0 -3.934695 -0.765103 0.452737 17 6 0 -3.420007 -0.236754 -1.803081 18 6 0 2.669524 -0.932300 1.066362 19 6 0 -5.270010 -0.969385 0.152066 20 6 0 -4.751651 -0.432670 -2.158559 21 6 0 -3.307880 2.438403 1.413167 22 6 0 2.416816 -1.173200 2.389460 23 6 0 -5.651493 -0.795726 -1.169740 24 6 0 3.974353 -0.574139 0.479075 25 6 0 -2.994463 3.608077 -0.292293 26 6 0 5.158473 -0.666207 1.222916 27 6 0 4.034952 -0.132491 -0.848986 28 6 0 6.375831 -0.317071 0.660349 29 6 0 5.247834 0.217658 -1.422985 30 6 0 6.421617 0.127013 -0.666824 31 6 0 7.682332 0.488078 -1.256598 32 1 0 -1.519072 -1.968858 1.058448 33 1 0 -0.344467 1.144780 1.133238 34 1 0 -1.720117 0.407389 1.994139 35 1 0 -0.125947 -2.073351 -1.665873 36 1 0 -1.773989 -2.651264 -1.335287 37 1 0 -0.383444 -3.455021 -0.582179 38 1 0 -1.027226 1.242279 -1.341161 39 1 0 -2.694816 0.040811 -2.558939 40 1 0 -5.980316 -1.250567 0.919273 41 1 0 -5.092984 -0.308976 -3.179110 42 1 0 -3.676059 1.985294 2.323167 43 1 0 3.096196 -1.142939 3.228375 44 1 0 -3.115897 4.364854 -1.053905 45 1 0 5.135640 -1.024247 2.246345 46 1 0 3.118230 -0.065325 -1.422704 47 1 0 7.289913 -0.391527 1.238427 48 1 0 5.291573 0.561604 -2.450254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445781 0.000000 3 F 8.741541 4.679107 0.000000 4 O 4.530808 4.239650 6.295572 0.000000 5 N 4.975767 3.365195 6.045181 2.987444 0.000000 6 N 2.561235 5.341782 8.682297 3.077808 4.877846 7 N 5.885736 4.489472 6.301435 2.864039 1.349073 8 N 7.045488 4.507173 5.880650 4.817415 2.186399 9 N 9.345095 12.849266 15.737184 9.506377 11.256112 10 C 3.802533 2.863679 5.661194 1.407507 2.463455 11 C 2.834359 3.114340 6.351532 2.387238 3.818187 12 C 3.569949 2.876325 6.369414 2.406403 1.450939 13 C 4.990434 2.363621 4.129371 2.416692 2.826759 14 C 3.953114 4.137503 6.363088 2.816661 5.008022 15 C 1.744472 4.162492 7.821063 2.981022 4.309382 16 C 5.225802 1.351358 3.585428 3.726012 3.282506 17 C 6.219883 3.611906 3.610861 2.754473 3.633065 18 C 2.534954 6.261653 9.942960 4.323419 5.697800 19 C 6.537314 2.337022 2.342722 4.862738 4.317556 20 C 7.374193 4.107456 2.352176 4.144208 4.592583 21 C 5.820743 3.389037 5.775566 4.225175 1.341384 22 C 1.715217 6.012923 10.130342 5.046734 5.833814 23 C 7.481084 3.588160 1.340464 4.991877 4.852119 24 C 3.980967 7.643064 11.097081 5.128709 6.702745 25 C 7.009276 5.000027 6.173345 4.079731 2.086802 26 C 4.698244 8.733446 12.402021 6.498194 7.845016 27 C 4.972978 8.059220 11.025347 4.852654 6.795062 28 C 6.073532 10.008651 13.503765 7.428578 8.890132 29 C 6.290366 9.424175 12.245808 6.035244 7.975677 30 C 6.755825 10.317429 13.431762 7.228514 8.947046 31 C 8.189491 11.716371 14.696826 8.467687 10.209055 32 H 2.789253 2.387625 6.069604 3.304502 4.041608 33 H 3.266104 3.868806 7.410724 2.536896 2.078901 34 H 3.218263 2.282879 6.428945 3.350314 2.061191 35 H 4.400724 4.967921 6.900670 2.509848 5.192260 36 H 4.818377 3.950839 5.428183 3.122447 5.134175 37 H 3.891524 4.674744 7.063046 3.837426 5.915724 38 H 5.159563 4.537275 6.319375 0.973350 2.547306 39 H 6.419177 4.489492 4.494617 2.348394 3.908852 40 H 6.954860 2.580168 2.608439 5.832430 4.986907 41 H 8.326437 5.190380 2.590350 4.773605 5.422998 42 H 5.678568 2.971310 5.834114 4.872709 2.128557 43 H 2.451323 6.819949 11.090696 6.078829 6.631669 44 H 7.965006 5.999092 6.591408 4.682888 3.127575 45 H 4.423838 8.706735 12.639705 6.987921 8.074224 46 H 4.905128 7.435388 10.098997 3.924563 6.123266 47 H 6.774303 10.870429 14.500232 8.468493 9.802970 48 H 7.116541 9.901793 12.364758 6.203252 8.291319 6 7 8 9 10 6 N 0.000000 7 N 5.225859 0.000000 8 N 7.050933 2.253730 0.000000 9 N 7.614986 10.962609 13.054494 0.000000 10 C 3.213152 2.969870 4.411995 10.375818 0.000000 11 C 2.488391 4.469015 5.834482 10.047302 1.555552 12 C 3.592355 2.427822 3.601622 10.462347 1.547729 13 C 4.647821 3.293971 4.151094 11.798468 1.531824 14 C 2.992659 5.403290 6.895954 10.063522 2.546875 15 C 1.296412 4.946100 6.476974 8.869557 2.534520 16 C 5.515009 4.082956 4.243970 12.912417 2.561572 17 C 5.450018 3.618414 4.524860 12.160287 2.551367 18 C 1.380677 6.099500 7.854534 6.862602 4.405368 19 C 6.840351 4.972963 4.703170 14.202078 3.854631 20 C 6.787287 4.587313 4.959270 13.510437 3.842505 21 C 6.102730 2.198893 1.322927 12.521018 3.526197 22 C 2.315839 6.493860 7.949699 7.761661 4.760352 23 C 7.360943 5.157708 5.021954 14.446151 4.320736 24 C 2.460719 6.876575 8.793680 5.387718 5.527510 25 C 6.533262 1.321987 1.355548 12.115297 4.072719 26 C 3.739932 8.074385 9.904367 4.831551 6.815877 27 C 2.842293 6.701387 8.799295 4.832192 5.590196 28 C 4.878184 8.967286 10.885898 3.509129 7.921985 29 C 4.226589 7.749096 9.887583 3.508719 6.891328 30 C 5.071183 8.820839 10.877290 2.595980 7.953415 31 C 6.475106 9.980609 12.062825 1.158064 9.283641 32 H 3.328746 4.933562 5.913546 10.941461 2.140781 33 H 3.036721 2.721238 4.204781 9.492151 2.159782 34 H 3.998540 3.302576 3.914425 11.070187 2.200622 35 H 2.752500 5.337570 7.093759 9.273310 2.810084 36 H 4.032745 5.492424 6.787052 11.026194 2.769336 37 H 3.215057 6.409244 7.848701 10.085268 3.494374 38 H 3.798843 2.054861 4.152331 9.743677 1.936768 39 H 5.212549 3.575187 4.906235 11.446208 2.725263 40 H 7.583429 5.776983 5.185593 15.052825 4.715123 41 H 7.523160 5.201528 5.603451 13.908915 4.717988 42 H 6.402539 3.226334 2.155261 13.076892 3.916700 43 H 3.358764 7.324519 8.677459 7.724778 5.770811 44 H 7.266216 2.101917 2.151048 12.364344 4.910837 45 H 4.092555 8.464866 10.136999 5.635982 7.100533 46 H 2.470152 5.936458 8.096186 5.651319 4.807391 47 H 5.842884 9.924016 11.780507 3.489068 8.902928 48 H 4.861867 7.897918 10.099229 3.487736 7.225975 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521301 2.530110 0.000000 14 C 1.530760 3.902338 3.059523 0.000000 15 C 1.507560 2.889844 3.861827 2.489957 0.000000 16 C 3.167086 3.065024 1.393661 3.839925 4.494278 17 C 3.548889 3.660680 1.395495 3.583532 4.888895 18 C 3.671030 4.426041 5.880667 4.269969 2.216375 19 C 4.441252 4.372684 2.449622 4.853340 5.829658 20 C 4.723395 4.816136 2.436818 4.643012 6.145139 21 C 4.797951 2.527898 3.431208 6.002869 5.394384 22 C 3.914093 4.506854 6.162545 4.777025 2.434704 23 C 5.056934 5.074041 2.788912 5.161405 6.512905 24 C 4.940222 5.573930 7.020004 5.312595 3.585404 25 C 5.598251 3.473945 4.010394 6.516033 6.180356 26 C 6.159370 6.719141 8.317389 6.569545 4.720259 27 C 5.225684 5.826448 7.025363 5.365181 4.128035 28 C 7.354585 7.858925 9.422856 7.643898 5.971497 29 C 6.589089 7.108263 8.299648 6.632272 5.513674 30 C 7.537822 8.027455 9.414122 7.669862 6.301562 31 C 8.921743 9.365485 10.722722 8.981882 7.721683 32 H 1.094982 2.806181 2.643837 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190193 2.642760 34 H 2.721737 1.089870 2.897508 4.203616 3.034222 35 H 2.160694 4.172797 3.509408 1.090494 2.738303 36 H 2.170084 4.239828 2.690732 1.092343 3.443631 37 H 2.162210 4.697339 4.009989 1.092015 2.722320 38 H 3.227619 2.450272 2.685503 3.766768 3.750393 39 H 3.735659 3.917095 2.133652 3.578341 4.908652 40 H 5.159250 5.044452 3.426079 5.644775 6.480116 41 H 5.604428 5.735435 3.423563 5.339635 6.999261 42 H 4.942145 2.860751 3.752326 6.229790 5.529356 43 H 4.948824 5.364551 7.159263 5.825705 3.494257 44 H 6.457684 4.457045 4.797587 7.243218 7.037841 45 H 6.334144 6.888909 8.583811 6.863551 4.839078 46 H 4.581590 5.217678 6.174372 4.623778 3.728516 47 H 8.291666 8.766772 10.410589 8.612606 6.866388 48 H 7.060904 7.545558 8.550989 6.972939 6.151538 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634772 6.767560 0.000000 19 C 1.383907 2.789598 7.992090 0.000000 20 C 2.756228 1.392130 8.107009 2.428115 0.000000 21 C 3.402613 4.184888 6.871046 4.129570 4.804660 22 C 6.652754 7.247263 1.368387 8.008418 8.521724 23 C 2.362364 2.386022 8.617316 1.386672 1.385383 24 C 7.911397 7.745877 1.475047 9.258585 9.117032 25 C 4.534734 4.152866 7.385237 5.131153 4.785217 26 C 9.126262 9.106668 2.508023 10.487702 10.473752 27 C 8.099998 7.516487 2.484481 9.396000 8.888729 28 C 10.322344 10.101157 3.778897 11.675165 11.479567 29 C 9.423534 8.688062 3.763898 10.701163 10.047572 30 C 10.454783 9.913676 4.266648 11.771440 11.286295 31 C 11.808793 11.139387 5.704547 13.109984 12.500610 32 H 2.766070 3.847347 4.314957 3.986227 4.812336 33 H 4.123163 4.470968 3.660994 5.449162 5.722548 34 H 2.941941 4.209920 4.682359 4.229714 5.209684 35 H 4.550449 3.773956 4.072071 5.566420 4.932719 36 H 3.379835 2.959402 5.335500 4.154889 3.803474 37 H 4.573630 4.590049 4.289804 5.531367 5.540831 38 H 3.962452 2.850668 4.918427 5.012224 4.164725 39 H 3.355144 1.083636 6.547205 3.873198 2.148269 40 H 2.153577 3.872235 8.656943 1.082684 3.413447 41 H 3.839270 2.167378 8.869560 3.400619 1.083205 42 H 3.336179 4.693504 7.096361 3.998060 5.204740 43 H 7.568379 8.282368 2.213757 8.915560 9.545274 44 H 5.408961 4.672103 8.125667 5.877812 5.187696 45 H 9.249604 9.498268 2.735424 10.614451 10.840280 46 H 7.331488 6.551536 2.673655 8.582528 7.912741 47 H 11.258272 11.134500 4.655108 12.620054 12.511613 48 H 9.762763 8.771992 4.633949 10.984673 10.096536 21 22 23 24 25 21 C 0.000000 22 C 6.838784 0.000000 23 C 4.756419 8.826551 0.000000 24 C 7.935922 2.536605 9.768551 0.000000 25 C 2.091640 7.702879 5.217586 8.163966 0.000000 26 C 9.019642 3.022342 11.072350 1.401398 9.329294 27 C 8.102100 3.766826 9.714422 1.400883 7.982132 28 C 10.096219 4.404155 12.175174 2.421991 10.203760 29 C 9.283087 4.948119 10.949265 2.422092 8.983811 30 C 10.214304 5.202870 12.118760 2.791738 10.045927 31 C 11.476766 6.616588 13.395767 4.229654 11.165045 32 H 4.769655 4.230353 4.839211 5.697248 5.924819 33 H 3.245557 3.817827 6.101950 4.694125 3.888760 34 H 2.642639 4.446206 5.187807 5.973759 4.134748 35 H 6.321480 4.870487 5.692990 4.864246 6.511047 36 H 5.984274 5.798384 4.301798 6.375719 6.461946 37 H 6.875040 4.677478 5.930381 5.330678 7.535835 38 H 3.770732 5.622588 5.056351 5.623915 3.250715 39 H 4.679949 7.217289 3.372181 7.354285 4.237082 40 H 4.581958 8.525213 2.163095 9.987330 5.830063 41 H 5.641249 9.388981 2.141594 9.781065 5.299133 42 H 1.081186 6.863206 4.882296 8.275274 3.152559 43 H 7.558650 1.079931 9.797247 2.941656 8.489016 44 H 3.136003 8.552059 5.751022 8.775837 1.080514 45 H 9.163906 2.726660 11.317425 2.162043 9.695447 46 H 7.456924 4.031372 8.803722 2.146765 7.220577 47 H 10.970517 5.067836 13.169762 3.406303 11.140391 48 H 9.612440 5.890383 11.101025 3.406751 9.088245 26 27 28 29 30 26 C 0.000000 27 C 2.416595 0.000000 28 C 1.385763 2.791393 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399201 0.000000 31 C 3.721589 3.722180 2.455584 2.455115 1.437916 32 H 6.805406 6.152865 8.075666 7.531891 8.391888 33 H 5.793967 4.973927 6.893695 6.218332 7.075024 34 H 7.004455 6.441712 8.237002 7.763058 8.570132 35 H 6.184678 4.663403 7.125233 5.846814 6.979276 36 H 7.651397 6.350158 8.709224 7.585802 8.679494 37 H 6.461323 5.534675 7.555025 6.775457 7.690708 38 H 6.962735 5.268575 7.825782 6.358688 7.561998 39 H 8.745081 6.945773 9.631642 8.025419 9.311116 40 H 11.158239 10.231443 12.394064 11.563442 12.578608 41 H 11.162339 9.422306 12.094430 10.502087 11.793545 42 H 9.289239 8.602747 10.445398 9.838396 10.693751 43 H 2.915840 4.304317 4.246507 5.302444 5.276721 44 H 9.947898 8.450014 10.721566 9.342775 10.443816 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874848 2.148323 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801112 0.000000 33 H 8.400718 3.328668 0.000000 34 H 9.948861 2.561735 1.782501 0.000000 35 H 8.227857 3.061641 4.270731 4.700121 0.000000 36 H 9.964118 2.502124 4.748379 4.521431 1.777446 37 H 9.003311 2.487969 4.909413 4.831389 1.774742 38 H 8.742561 4.038741 2.568719 3.507330 3.451252 39 H 10.468110 4.301933 4.513874 4.670647 3.444755 40 H 13.943645 4.520841 6.127501 4.696110 6.452410 41 H 12.943726 5.786618 6.577095 6.217067 5.484010 42 H 12.002891 4.678399 3.636193 2.534512 6.707335 43 H 6.618749 5.166375 4.632647 5.208044 5.933088 44 H 11.474851 6.864968 4.778420 5.186551 7.124941 45 H 4.587306 6.825583 5.997938 7.008180 6.640058 46 H 4.600529 5.593221 4.470734 5.942043 3.823085 47 H 2.674481 8.950898 7.788135 9.076894 8.139930 48 H 2.673190 8.068403 6.704212 8.303024 6.075176 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964513 4.801576 0.000000 39 H 3.097179 4.633666 2.389009 0.000000 40 H 4.973749 6.199915 5.988066 4.955817 0.000000 41 H 4.461135 6.230683 4.723858 2.501634 4.297754 42 H 6.204823 6.991378 4.582105 5.345915 4.213231 43 H 6.842569 5.654550 6.600949 8.272248 9.366249 44 H 7.148832 8.296943 3.767697 4.597802 6.605398 45 H 7.950990 6.661044 7.482530 9.248846 11.197179 46 H 5.534305 4.945527 4.347561 5.924002 9.469593 47 H 9.689413 8.460497 8.859932 10.691198 13.301834 48 H 7.841418 7.199223 6.451406 8.004090 11.903494 41 42 43 44 45 41 H 0.000000 42 H 6.127512 0.000000 43 H 10.431397 7.514565 0.000000 44 H 5.501823 4.169017 9.341510 0.000000 45 H 11.600514 9.311781 2.266672 10.393359 0.000000 46 H 8.400498 8.024896 4.774334 7.656817 4.295508 47 H 13.147531 11.272908 4.702315 11.668711 2.461122 48 H 10.446443 10.258210 6.322339 9.332741 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484416 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617293 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5919413583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000001 0.000003 0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000762 -0.000003200 -0.000002093 2 9 0.000000561 -0.000002446 -0.000000146 3 9 -0.000000450 0.000001271 0.000000669 4 8 -0.000000174 0.000001493 0.000000610 5 7 -0.000000331 -0.000001251 0.000003100 6 7 0.000000129 -0.000000014 -0.000001500 7 7 -0.000000174 0.000000317 0.000004081 8 7 -0.000000086 -0.000001443 0.000005316 9 7 -0.000000690 0.000002651 -0.000001153 10 6 -0.000000138 0.000000110 0.000000350 11 6 0.000000247 -0.000000344 -0.000001505 12 6 0.000000380 -0.000001403 0.000001435 13 6 -0.000000267 0.000000289 0.000000295 14 6 -0.000000030 0.000000929 -0.000002719 15 6 0.000000362 -0.000001063 -0.000001656 16 6 0.000000322 -0.000000785 0.000000197 17 6 -0.000000363 0.000001930 0.000000829 18 6 0.000000430 -0.000001214 -0.000001670 19 6 0.000000003 -0.000000614 0.000000189 20 6 -0.000000576 0.000002239 0.000000734 21 6 0.000000444 -0.000001914 0.000003945 22 6 0.000000667 -0.000002680 -0.000001971 23 6 -0.000000097 0.000000953 0.000000805 24 6 0.000000195 -0.000000317 -0.000001617 25 6 -0.000000315 0.000000105 0.000005265 26 6 0.000000336 -0.000001035 -0.000002147 27 6 -0.000000239 0.000001283 -0.000001093 28 6 -0.000000002 -0.000000398 -0.000001819 29 6 -0.000000476 0.000002065 -0.000000994 30 6 -0.000000202 0.000001258 -0.000001440 31 6 -0.000000008 0.000002240 -0.000001467 32 1 0.000000396 -0.000001419 -0.000001775 33 1 0.000000284 -0.000001484 0.000001664 34 1 0.000000458 -0.000002628 0.000001002 35 1 -0.000000294 0.000001995 -0.000002384 36 1 -0.000000162 0.000001483 -0.000002693 37 1 0.000000079 0.000000624 -0.000004032 38 1 -0.000000513 0.000001549 0.000001916 39 1 -0.000000693 0.000002952 0.000000892 40 1 0.000000359 -0.000001613 0.000000166 41 1 -0.000000815 0.000003495 0.000001040 42 1 0.000000377 -0.000003164 0.000003426 43 1 0.000000901 -0.000003775 -0.000002145 44 1 -0.000000635 0.000001064 0.000006266 45 1 0.000000688 -0.000002375 -0.000002459 46 1 -0.000000351 0.000001926 -0.000000825 47 1 0.000000389 -0.000000989 -0.000002236 48 1 -0.000000684 0.000003347 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000081 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= 2.32D-11 DEPred=-3.46D-11 R=-6.71D-01 Trust test=-6.71D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00258 0.00305 0.00450 0.00577 Eigenvalues --- 0.00812 0.00941 0.01282 0.01435 0.01482 Eigenvalues --- 0.01548 0.01822 0.01929 0.02091 0.02105 Eigenvalues --- 0.02149 0.02151 0.02183 0.02187 0.02190 Eigenvalues --- 0.02200 0.02204 0.02211 0.02220 0.02238 Eigenvalues --- 0.02264 0.02272 0.02282 0.02300 0.02308 Eigenvalues --- 0.02473 0.02505 0.02580 0.02811 0.04051 Eigenvalues --- 0.04884 0.05092 0.05257 0.05637 0.05676 Eigenvalues --- 0.05715 0.05815 0.06714 0.07066 0.07197 Eigenvalues --- 0.07744 0.08482 0.08647 0.09215 0.12387 Eigenvalues --- 0.14372 0.15075 0.15622 0.15955 0.15969 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16007 Eigenvalues --- 0.16029 0.16039 0.16088 0.16278 0.17194 Eigenvalues --- 0.17468 0.19611 0.20372 0.21017 0.22095 Eigenvalues --- 0.22479 0.22739 0.23259 0.23769 0.24061 Eigenvalues --- 0.24288 0.24380 0.24875 0.24968 0.25002 Eigenvalues --- 0.25328 0.25839 0.25985 0.26808 0.27738 Eigenvalues --- 0.28472 0.28973 0.29534 0.30524 0.31586 Eigenvalues --- 0.32617 0.33619 0.33901 0.34091 0.34558 Eigenvalues --- 0.34568 0.34596 0.34755 0.34926 0.35191 Eigenvalues --- 0.35476 0.35487 0.35553 0.35614 0.35654 Eigenvalues --- 0.35670 0.35738 0.35897 0.36135 0.36359 Eigenvalues --- 0.37126 0.39772 0.40511 0.42024 0.42528 Eigenvalues --- 0.42926 0.43467 0.44186 0.45996 0.46079 Eigenvalues --- 0.46673 0.46796 0.47339 0.47567 0.47673 Eigenvalues --- 0.48049 0.49346 0.49525 0.50296 0.52432 Eigenvalues --- 0.52885 0.53298 0.54926 0.56615 0.60333 Eigenvalues --- 0.63644 0.65524 1.29648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.35730426D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40505 0.59495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07691 -0.00000 -0.00000 -0.00000 -0.00000 2.07691 A72 2.10578 0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12665 0.00000 0.00000 0.00000 0.00000 3.12665 D5 -2.90087 0.00000 0.00000 -0.00000 0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 0.00001 0.00001 3.02899 D9 0.01396 -0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01975 -0.00000 -0.00001 0.00001 -0.00000 -1.01975 D11 1.05771 -0.00000 -0.00001 0.00001 0.00000 1.05771 D12 3.12697 -0.00000 -0.00001 0.00001 0.00000 3.12697 D13 1.96671 -0.00000 -0.00001 0.00002 0.00001 1.96672 D14 -2.23901 -0.00000 -0.00001 0.00002 0.00001 -2.23900 D15 -0.16975 0.00000 -0.00001 0.00002 0.00001 -0.16974 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00001 -0.00001 -0.00001 -3.01911 D19 0.12975 -0.00000 0.00000 -0.00001 -0.00001 0.12975 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13490 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92970 -0.00000 -0.00001 0.00000 -0.00001 -0.92971 D31 1.22384 -0.00000 -0.00001 0.00000 -0.00001 1.22383 D32 -3.00987 -0.00000 -0.00001 0.00000 -0.00001 -3.00987 D33 -2.99579 -0.00000 -0.00001 0.00000 -0.00001 -2.99580 D34 -0.84225 -0.00000 -0.00001 0.00000 -0.00001 -0.84226 D35 1.20723 -0.00000 -0.00001 0.00000 -0.00001 1.20722 D36 1.16424 -0.00000 -0.00001 0.00000 -0.00001 1.16424 D37 -2.96540 0.00000 -0.00001 0.00000 -0.00001 -2.96541 D38 -0.91593 -0.00000 -0.00001 0.00000 -0.00001 -0.91593 D39 1.29037 0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25926 D48 -3.04298 -0.00000 -0.00001 0.00000 -0.00000 -3.04298 D49 0.09975 -0.00000 -0.00001 0.00000 -0.00000 0.09975 D50 1.18183 -0.00000 -0.00001 0.00000 -0.00000 1.18183 D51 -1.95862 -0.00000 -0.00001 0.00000 -0.00000 -1.95863 D52 -0.93699 0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20574 0.00000 -0.00001 0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86191 -0.00000 -0.00001 0.00000 -0.00000 1.86190 D64 -1.28324 -0.00000 -0.00001 0.00000 -0.00001 -1.28324 D65 -2.25643 -0.00000 -0.00001 0.00000 -0.00000 -2.25643 D66 0.88161 -0.00000 -0.00001 0.00000 -0.00001 0.88161 D67 -0.17298 -0.00000 -0.00001 0.00000 -0.00000 -0.17298 D68 2.96506 -0.00000 -0.00001 0.00000 -0.00001 2.96506 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12669 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95740 -0.00000 -0.00002 -0.00002 -0.00004 -2.95744 D90 0.18426 -0.00000 -0.00002 -0.00002 -0.00004 0.18422 D91 0.19229 -0.00000 -0.00003 -0.00002 -0.00004 0.19225 D92 -2.94924 -0.00000 -0.00003 -0.00002 -0.00004 -2.94928 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02097 -0.00000 -0.00000 -0.00000 -0.00000 0.02097 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12444 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 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=-3.163558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758477 -1.549801 2.613153 2 9 0 -3.555799 -0.925744 1.739896 3 9 0 -6.938366 -0.987064 -1.492521 4 8 0 -0.783357 0.307683 -1.220992 5 7 0 -2.204864 2.004745 0.785028 6 7 0 1.569467 -1.036513 0.238548 7 7 0 -1.995496 2.742842 -0.324646 8 7 0 -3.831016 3.466102 0.764875 9 7 0 8.697591 0.778853 -1.731807 10 6 0 -1.506803 -0.179114 -0.116126 11 6 0 -0.867429 -1.537329 0.291545 12 6 0 -1.388655 0.834269 1.047729 13 6 0 -2.976219 -0.397405 -0.489824 14 6 0 -0.783735 -2.490968 -0.902940 15 6 0 0.499028 -1.348847 0.899827 16 6 0 -3.934696 -0.765113 0.452728 17 6 0 -3.420002 -0.236740 -1.803083 18 6 0 2.669527 -0.932294 1.066361 19 6 0 -5.270009 -0.969398 0.152050 20 6 0 -4.751645 -0.432659 -2.158567 21 6 0 -3.307896 2.438397 1.413183 22 6 0 2.416818 -1.173192 2.389460 23 6 0 -5.651488 -0.795729 -1.169756 24 6 0 3.974356 -0.574138 0.479072 25 6 0 -2.994474 3.608084 -0.292267 26 6 0 5.158471 -0.666164 1.222927 27 6 0 4.034963 -0.132540 -0.849005 28 6 0 6.375830 -0.317036 0.660356 29 6 0 5.247845 0.217600 -1.423007 30 6 0 6.421623 0.126997 -0.666834 31 6 0 7.682339 0.488053 -1.256611 32 1 0 -1.519068 -1.968855 1.058447 33 1 0 -0.344480 1.144782 1.133261 34 1 0 -1.720134 0.407379 1.994146 35 1 0 -0.125945 -2.073335 -1.665877 36 1 0 -1.773985 -2.651254 -1.335290 37 1 0 -0.383437 -3.455009 -0.582186 38 1 0 -1.027228 1.242296 -1.341144 39 1 0 -2.694810 0.040836 -2.558936 40 1 0 -5.980316 -1.250591 0.919252 41 1 0 -5.092975 -0.308957 -3.179119 42 1 0 -3.676077 1.985280 2.323178 43 1 0 3.096198 -1.142936 3.228374 44 1 0 -3.115905 4.364866 -1.053874 45 1 0 5.135635 -1.024162 2.246370 46 1 0 3.118245 -0.065407 -1.422733 47 1 0 7.289908 -0.391460 1.238445 48 1 0 5.291589 0.561506 -2.450290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445785 0.000000 3 F 8.741546 4.679107 0.000000 4 O 4.530802 4.239651 6.295573 0.000000 5 N 4.975764 3.365199 6.045180 2.987444 0.000000 6 N 2.561234 5.341786 8.682297 3.077807 4.877854 7 N 5.885730 4.489477 6.301436 2.864039 1.349073 8 N 7.045485 4.507185 5.880659 4.817417 2.186399 9 N 9.345097 12.849278 15.737181 9.506382 11.256144 10 C 3.802531 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114337 6.351532 2.387238 3.818186 12 C 3.569946 2.876327 6.369413 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826758 14 C 3.953115 4.137493 6.363083 2.816666 5.008022 15 C 1.744472 4.162494 7.821064 2.981019 4.309384 16 C 5.225805 1.351358 3.585428 3.726012 3.282508 17 C 6.219884 3.611906 3.610861 2.754474 3.633062 18 C 2.534955 6.261660 9.942962 4.323416 5.697809 19 C 6.537318 2.337022 2.342722 4.862739 4.317558 20 C 7.374196 4.107457 2.352176 4.144209 4.592580 21 C 5.820742 3.389047 5.775571 4.225177 1.341384 22 C 1.715217 6.012930 10.130345 5.046729 5.833818 23 C 7.481087 3.588159 1.340464 4.991878 4.852118 24 C 3.980967 7.643072 11.097081 5.128709 6.702761 25 C 7.009271 5.000037 6.173353 4.079732 2.086802 26 C 4.698244 8.733450 12.402021 6.498187 7.845012 27 C 4.972980 8.059234 11.025347 4.852666 6.795107 28 C 6.073532 10.008656 13.503764 7.428573 8.890136 29 C 6.290368 9.424189 12.245807 6.035256 7.975724 30 C 6.755827 10.317440 13.431761 7.228518 8.947073 31 C 8.189493 11.716383 14.696824 8.467691 10.209085 32 H 2.789252 2.387620 6.069608 3.304502 4.041605 33 H 3.266095 3.868806 7.410725 2.536899 2.078901 34 H 3.218266 2.282877 6.428940 3.350314 2.061191 35 H 4.400725 4.967913 6.900661 2.509852 5.192261 36 H 4.818377 3.950825 5.428175 3.122454 5.134173 37 H 3.891527 4.674734 7.063042 3.837429 5.915724 38 H 5.159555 4.537277 6.319376 0.973350 2.547305 39 H 6.419176 4.489492 4.494618 2.348394 3.908847 40 H 6.954865 2.580167 2.608440 5.832430 4.986910 41 H 8.326439 5.190380 2.590350 4.773606 5.422994 42 H 5.678570 2.971321 5.834117 4.872711 2.128557 43 H 2.451322 6.819957 11.090701 6.078824 6.631674 44 H 7.964999 5.999101 6.591417 4.682889 3.127575 45 H 4.423838 8.706735 12.639707 6.987909 8.074201 46 H 4.905131 7.435407 10.098997 3.924588 6.123334 47 H 6.774302 10.870431 14.500231 8.468484 9.802962 48 H 7.116543 9.901811 12.364757 6.203271 8.291383 6 7 8 9 10 6 N 0.000000 7 N 5.225865 0.000000 8 N 7.050942 2.253730 0.000000 9 N 7.614985 10.962639 13.054529 0.000000 10 C 3.213155 2.969870 4.411998 10.375827 0.000000 11 C 2.488391 4.469014 5.834485 10.047301 1.555552 12 C 3.592365 2.427822 3.601622 10.462373 1.547728 13 C 4.647822 3.293972 4.151100 11.798472 1.531824 14 C 2.992657 5.403291 6.895957 10.063513 2.546875 15 C 1.296412 4.946100 6.476977 8.869557 2.534520 16 C 5.515010 4.082959 4.243980 12.912424 2.561572 17 C 5.450018 3.618412 4.524863 12.160287 2.551367 18 C 1.380677 6.099505 7.854542 6.862603 4.405370 19 C 6.840352 4.972967 4.703181 14.202082 3.854631 20 C 6.787286 4.587312 4.959275 13.510434 3.842506 21 C 6.102740 2.198893 1.322927 12.521052 3.526200 22 C 2.315838 6.493859 7.949702 7.761664 4.760352 23 C 7.360943 5.157710 5.021963 14.446151 4.320736 24 C 2.460718 6.876587 8.793694 5.387719 5.527514 25 C 6.533268 1.321987 1.355548 12.115329 4.072721 26 C 3.739935 8.074376 9.904358 4.831552 6.815876 27 C 2.842289 6.701432 8.799344 4.832192 5.590210 28 C 4.878186 8.967284 10.885898 3.509129 7.921986 29 C 4.226586 7.749144 9.887634 3.508719 6.891342 30 C 5.071182 8.820863 10.877317 2.595980 7.953422 31 C 6.475106 9.980637 12.062857 1.158064 9.283649 32 H 3.328745 4.933560 5.913547 10.941460 2.140781 33 H 3.036734 2.721239 4.204779 9.492184 2.159783 34 H 3.998552 3.302576 3.914424 11.070217 2.200621 35 H 2.752500 5.337572 7.093763 9.273301 2.810084 36 H 4.032744 5.492426 6.787055 11.026185 2.769336 37 H 3.215053 6.409245 7.848704 10.085251 3.494375 38 H 3.798844 2.054860 4.152332 9.743690 1.936767 39 H 5.212548 3.575182 4.906234 11.446205 2.725263 40 H 7.583430 5.776987 5.185607 15.052830 4.715123 41 H 7.523158 5.201526 5.603454 13.908909 4.717988 42 H 6.402551 3.226334 2.155260 13.076928 3.916702 43 H 3.358764 7.324518 8.677463 7.724783 5.770811 44 H 7.266221 2.101917 2.151048 12.364375 4.910839 45 H 4.092561 8.464837 10.136968 5.635981 7.100526 46 H 2.470145 5.936531 8.096259 5.651319 4.807413 47 H 5.842887 9.924002 11.780492 3.489069 8.902925 48 H 4.861862 7.897987 10.099301 3.487736 7.225994 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059520 0.000000 15 C 1.507560 2.889847 3.861828 2.489957 0.000000 16 C 3.167084 3.065024 1.393660 3.839917 4.494279 17 C 3.548891 3.660678 1.395495 3.583533 4.888895 18 C 3.671031 4.426051 5.880669 4.269968 2.216375 19 C 4.441251 4.372684 2.449622 4.853332 5.829659 20 C 4.723397 4.816134 2.436818 4.643010 6.145139 21 C 4.797952 2.527898 3.431212 6.002871 5.394388 22 C 3.914093 4.506857 6.162546 4.777025 2.434704 23 C 5.056935 5.074039 2.788912 5.161400 6.512906 24 C 4.940222 5.573946 7.020007 5.312592 3.585403 25 C 5.598252 3.473945 4.010399 6.516036 6.180356 26 C 6.159373 6.719141 8.317388 6.569554 4.720261 27 C 5.225680 5.826487 7.025371 5.365160 4.128033 28 C 7.354587 7.858931 9.422856 7.643903 5.971498 29 C 6.589085 7.108301 8.299656 6.632252 5.513672 30 C 7.537822 8.027478 9.414126 7.669855 6.301561 31 C 8.921742 9.365510 10.722726 8.981874 7.721683 32 H 1.094982 2.806176 2.643839 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190196 2.642761 34 H 2.721736 1.089870 2.897505 4.203614 3.034229 35 H 2.160695 4.172799 3.509403 1.090494 2.738303 36 H 2.170084 4.239827 2.690728 1.092343 3.443631 37 H 2.162210 4.697339 4.009987 1.092015 2.722320 38 H 3.227619 2.450272 2.685504 3.766772 3.750390 39 H 3.735662 3.917092 2.133652 3.578347 4.908651 40 H 5.159248 5.044452 3.426079 5.644765 6.480117 41 H 5.604430 5.735433 3.423563 5.339636 6.999261 42 H 4.942147 2.860752 3.752328 6.229790 5.529362 43 H 4.948824 5.364556 7.159265 5.825705 3.494257 44 H 6.457686 4.457045 4.797592 7.243222 7.037841 45 H 6.334150 6.888894 8.583808 6.863572 4.839083 46 H 4.581583 5.217734 6.174386 4.623741 3.728512 47 H 8.291669 8.766768 10.410587 8.612617 6.866390 48 H 7.060898 7.545608 8.551000 6.972909 6.151535 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634776 6.767560 0.000000 19 C 1.383907 2.789598 7.992094 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402621 4.184889 6.871057 4.129578 4.804662 22 C 6.652758 7.247263 1.368387 8.008423 8.521725 23 C 2.362364 2.386022 8.617317 1.386672 1.385383 24 C 7.911401 7.745877 1.475047 9.258588 9.117031 25 C 4.534742 4.152868 7.385242 5.131161 4.785220 26 C 9.126263 9.106665 2.508024 10.487703 10.473749 27 C 8.100007 7.516490 2.484482 9.396006 8.888728 28 C 10.322346 10.101154 3.778898 11.675166 11.479564 29 C 9.423543 8.688064 3.763899 10.701169 10.047571 30 C 10.454789 9.913675 4.266648 11.771444 11.286292 31 C 11.808800 11.139386 5.704548 13.109988 12.500607 32 H 2.766070 3.847353 4.314957 3.986229 4.812341 33 H 4.123163 4.470968 3.661005 5.449162 5.722548 34 H 2.941937 4.209916 4.682374 4.229710 5.209679 35 H 4.550441 3.773953 4.072071 5.566410 4.932713 36 H 3.379823 2.959405 5.335499 4.154877 3.803473 37 H 4.573623 4.590051 4.289801 5.531360 5.540832 38 H 3.962453 2.850667 4.918426 5.012226 4.164725 39 H 3.355143 1.083636 6.547203 3.873198 2.148269 40 H 2.153577 3.872235 8.656947 1.082684 3.413447 41 H 3.839271 2.167378 8.869559 3.400619 1.083205 42 H 3.336185 4.693504 7.096374 3.998067 5.204740 43 H 7.568384 8.282368 2.213757 8.915565 9.545275 44 H 5.408970 4.672106 8.125671 5.877822 5.187701 45 H 9.249603 9.498264 2.735425 10.614452 10.840279 46 H 7.331501 6.551541 2.673655 8.582537 7.912742 47 H 11.258272 11.134496 4.655108 12.620054 12.511610 48 H 9.762774 8.771995 4.633949 10.984680 10.096535 21 22 23 24 25 21 C 0.000000 22 C 6.838789 0.000000 23 C 4.756424 8.826554 0.000000 24 C 7.935939 2.536606 9.768552 0.000000 25 C 2.091640 7.702878 5.217593 8.163978 0.000000 26 C 9.019638 3.022340 11.072350 1.401398 9.329283 27 C 8.102146 3.766829 9.714423 1.400883 7.982180 28 C 10.096222 4.404155 12.175173 2.421991 10.203757 29 C 9.283136 4.948123 10.949266 2.422092 8.983862 30 C 10.214332 5.202873 12.118761 2.791739 10.045952 31 C 11.476798 6.616591 13.395767 4.229655 11.165074 32 H 4.769655 4.230352 4.839215 5.697247 5.924820 33 H 3.245555 3.817827 6.101950 4.694145 3.888760 34 H 2.642639 4.446217 5.187802 5.973779 4.134747 35 H 6.321483 4.870488 5.692981 4.864244 6.511051 36 H 5.984274 5.798384 4.301791 6.375716 6.461950 37 H 6.875041 4.677478 5.930377 5.330671 7.535838 38 H 3.770732 5.622583 5.056352 5.623919 3.250716 39 H 4.679947 7.217287 3.372181 7.354283 4.237079 40 H 4.581968 8.525219 2.163095 9.987334 5.830073 41 H 5.641250 9.388981 2.141594 9.781062 5.299135 42 H 1.081186 6.863215 4.882299 8.275294 3.152559 43 H 7.558656 1.079931 9.797250 2.941658 8.489016 44 H 3.136003 8.552056 5.751030 8.775848 1.080514 45 H 9.163881 2.726655 11.317425 2.162043 9.695413 46 H 7.456992 4.031377 8.803725 2.146765 7.220652 47 H 10.970508 5.067834 13.169760 3.406303 11.140374 48 H 9.612506 5.890387 11.101027 3.406751 9.088319 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805409 6.152860 8.075667 7.531886 8.391887 33 H 5.793965 4.973977 6.893701 6.218382 7.075053 34 H 7.004461 6.441751 8.237014 7.763097 8.570159 35 H 6.184689 4.663381 7.125239 5.846793 6.979269 36 H 7.651406 6.350139 8.709229 7.585784 8.679488 37 H 6.461335 5.534641 7.555031 6.775424 7.690694 38 H 6.962726 5.268600 7.825777 6.358714 7.562008 39 H 8.745077 6.945773 9.631637 8.025419 9.311113 40 H 11.158241 10.231450 12.394067 11.563449 12.578613 41 H 11.162336 9.422303 12.094425 10.502083 11.793540 42 H 9.289239 8.602793 10.445405 9.838445 10.693781 43 H 2.915836 4.304324 4.246506 5.302451 5.276725 44 H 9.947884 8.450062 10.721560 9.342826 10.443840 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801111 0.000000 33 H 8.400750 3.328662 0.000000 34 H 9.948890 2.561728 1.782501 0.000000 35 H 8.227849 3.061641 4.270738 4.700122 0.000000 36 H 9.964110 2.502124 4.748381 4.521425 1.777446 37 H 9.003295 2.487969 4.909415 4.831386 1.774742 38 H 8.742573 4.038741 2.568722 3.507330 3.451256 39 H 10.468107 4.301940 4.513875 4.670643 3.444756 40 H 13.943650 4.520841 6.127500 4.696106 6.452399 41 H 12.943720 5.786625 6.577095 6.217062 5.484005 42 H 12.002924 4.678399 3.636191 2.534512 6.707336 43 H 6.618754 5.166373 4.632647 5.208056 5.933089 44 H 11.474880 6.864970 4.778420 5.186550 7.124946 45 H 4.587305 6.825590 5.997915 7.008173 6.640080 46 H 4.600529 5.593214 4.470808 5.942095 3.823044 47 H 2.674481 8.950901 7.788130 9.076898 8.139942 48 H 2.673190 8.068396 6.704276 8.303073 6.075144 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964519 4.801579 0.000000 39 H 3.097189 4.633672 2.389007 0.000000 40 H 4.973734 6.199905 5.988068 4.955817 0.000000 41 H 4.461138 6.230686 4.723858 2.501634 4.297755 42 H 6.204820 6.991379 4.582105 5.345913 4.213239 43 H 6.842568 5.654549 6.600945 8.272246 9.366255 44 H 7.148839 8.296947 3.767698 4.597801 6.605409 45 H 7.951010 6.661074 7.482511 9.248841 11.197181 46 H 5.534272 4.945473 4.347607 5.924007 9.469602 47 H 9.689424 8.460512 8.859920 10.691192 13.301835 48 H 7.841390 7.199176 6.451444 8.004092 11.903502 41 42 43 44 45 41 H 0.000000 42 H 6.127512 0.000000 43 H 10.431397 7.514575 0.000000 44 H 5.501827 4.169017 9.341508 0.000000 45 H 11.600513 9.311762 2.266658 10.393322 0.000000 46 H 8.400496 8.024960 4.774344 7.656893 4.295509 47 H 13.147527 11.272904 4.702311 11.668689 2.461121 48 H 10.446438 10.258273 6.322348 9.332818 4.959564 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617292 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911832824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1473. 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 3.55D-15 for 3016. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 3359 2814. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000674 -0.000003130 -0.000002065 2 9 0.000000557 -0.000002423 -0.000000090 3 9 -0.000000253 0.000001287 0.000000752 4 8 -0.000000289 0.000001416 0.000000670 5 7 0.000000285 -0.000001177 0.000003048 6 7 0.000000235 -0.000000090 -0.000001456 7 7 -0.000000370 0.000000410 0.000003937 8 7 -0.000000087 -0.000001252 0.000005207 9 7 -0.000000570 0.000002746 -0.000001195 10 6 0.000000070 0.000000050 0.000000230 11 6 0.000000298 -0.000000488 -0.000001502 12 6 0.000000231 -0.000001462 0.000001528 13 6 0.000000031 0.000000392 0.000000346 14 6 -0.000000034 0.000001005 -0.000002717 15 6 0.000000312 -0.000001144 -0.000001598 16 6 -0.000000027 -0.000000929 0.000000394 17 6 -0.000000563 0.000001923 0.000000541 18 6 0.000000358 -0.000001133 -0.000001931 19 6 0.000000120 -0.000000593 0.000000297 20 6 -0.000000623 0.000002225 0.000000892 21 6 -0.000000022 -0.000001937 0.000004040 22 6 0.000000758 -0.000002743 -0.000002022 23 6 -0.000000219 0.000001017 0.000000466 24 6 0.000000118 -0.000000299 -0.000001634 25 6 -0.000000261 0.000000011 0.000005332 26 6 0.000000273 -0.000001154 -0.000002111 27 6 -0.000000223 0.000001312 -0.000001002 28 6 0.000000174 -0.000000462 -0.000001734 29 6 -0.000000638 0.000002150 -0.000001078 30 6 -0.000000364 0.000001236 -0.000001373 31 6 0.000000044 0.000002189 -0.000001486 32 1 0.000000389 -0.000001405 -0.000001870 33 1 0.000000221 -0.000001463 0.000001575 34 1 0.000000481 -0.000002607 0.000001101 35 1 -0.000000282 0.000002007 -0.000002399 36 1 -0.000000174 0.000001480 -0.000002686 37 1 0.000000086 0.000000663 -0.000004014 38 1 -0.000000502 0.000001528 0.000001918 39 1 -0.000000643 0.000002912 0.000000871 40 1 0.000000329 -0.000001589 0.000000143 41 1 -0.000000779 0.000003474 0.000001092 42 1 0.000000448 -0.000003171 0.000003559 43 1 0.000000946 -0.000003752 -0.000002063 44 1 -0.000000611 0.000001015 0.000006275 45 1 0.000000689 -0.000002429 -0.000002506 46 1 -0.000000336 0.000001987 -0.000000779 47 1 0.000000406 -0.000001026 -0.000002289 48 1 -0.000000662 0.000003422 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006275 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000075 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= 3.46D-11 DEPred=-3.16D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00248 0.00379 0.00525 0.00560 Eigenvalues --- 0.00903 0.00939 0.01250 0.01438 0.01483 Eigenvalues --- 0.01546 0.01823 0.01948 0.02091 0.02104 Eigenvalues --- 0.02149 0.02152 0.02183 0.02186 0.02191 Eigenvalues --- 0.02200 0.02203 0.02211 0.02219 0.02237 Eigenvalues --- 0.02267 0.02272 0.02282 0.02301 0.02350 Eigenvalues --- 0.02483 0.02505 0.02643 0.02807 0.04045 Eigenvalues --- 0.04876 0.05134 0.05252 0.05635 0.05668 Eigenvalues --- 0.05714 0.05853 0.06686 0.06882 0.07127 Eigenvalues --- 0.07751 0.08453 0.08625 0.09220 0.12448 Eigenvalues --- 0.14001 0.14980 0.15851 0.15951 0.15970 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16031 0.16061 0.16099 0.16306 0.17212 Eigenvalues --- 0.17438 0.19741 0.20476 0.20555 0.22090 Eigenvalues --- 0.22452 0.22742 0.23314 0.23925 0.24037 Eigenvalues --- 0.24288 0.24351 0.24865 0.24973 0.25008 Eigenvalues --- 0.25322 0.25832 0.25978 0.26768 0.27782 Eigenvalues --- 0.28351 0.28856 0.29504 0.30799 0.31457 Eigenvalues --- 0.32595 0.33619 0.33953 0.34201 0.34548 Eigenvalues --- 0.34577 0.34625 0.34746 0.34931 0.35110 Eigenvalues --- 0.35477 0.35491 0.35579 0.35611 0.35639 Eigenvalues --- 0.35670 0.35729 0.35912 0.36149 0.36381 Eigenvalues --- 0.37034 0.39799 0.40562 0.42118 0.42421 Eigenvalues --- 0.42829 0.43358 0.44271 0.45828 0.46046 Eigenvalues --- 0.46710 0.46791 0.47322 0.47542 0.47651 Eigenvalues --- 0.48083 0.49189 0.49506 0.50097 0.52427 Eigenvalues --- 0.52899 0.53200 0.54907 0.56621 0.60402 Eigenvalues --- 0.63973 0.65516 1.29874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.11575569D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40793 0.59207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 0.00000 2.04777 R32 2.58588 0.00000 -0.00000 0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91131 -0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 -0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07691 -0.00000 0.00000 -0.00000 0.00000 2.07691 A72 2.10578 0.00000 -0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12665 0.00000 -0.00000 0.00000 -0.00000 3.12665 D5 -2.90087 -0.00000 -0.00000 0.00000 0.00000 -2.90087 D6 -0.82200 0.00000 -0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 0.00000 0.00000 1.29999 D8 3.02899 -0.00000 -0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00001 -0.00001 -1.01976 D11 1.05771 -0.00000 -0.00000 -0.00001 -0.00001 1.05770 D12 3.12697 0.00000 -0.00000 -0.00001 -0.00001 3.12696 D13 1.96672 -0.00000 -0.00000 -0.00002 -0.00002 1.96670 D14 -2.23900 -0.00000 -0.00001 -0.00002 -0.00002 -2.23902 D15 -0.16974 -0.00000 -0.00001 -0.00001 -0.00002 -0.16976 D16 -0.01977 0.00000 -0.00000 0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00001 0.00001 -3.01910 D19 0.12975 0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 -0.00000 0.00001 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92971 0.00000 0.00000 -0.00001 -0.00001 -0.92971 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22383 D32 -3.00987 0.00000 0.00000 -0.00001 -0.00001 -3.00988 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99580 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84226 D35 1.20722 0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16424 0.00000 0.00000 -0.00001 -0.00000 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00000 -2.96541 D38 -0.91593 0.00000 0.00000 -0.00001 -0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04298 0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09975 0.00000 0.00000 -0.00001 -0.00000 0.09974 D50 1.18183 0.00000 0.00000 -0.00001 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00001 -0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00000 2.20573 D54 1.10591 0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86190 0.00000 0.00000 0.00000 0.00000 1.86191 D64 -1.28324 0.00000 0.00000 -0.00000 0.00000 -1.28324 D65 -2.25643 0.00000 0.00000 0.00000 0.00001 -2.25642 D66 0.88161 0.00000 0.00000 -0.00000 0.00000 0.88161 D67 -0.17298 0.00000 0.00000 0.00000 0.00001 -0.17298 D68 2.96506 0.00000 0.00000 -0.00000 0.00000 2.96506 D69 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13892 -0.00000 -0.00000 0.00000 0.00000 3.13892 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95744 0.00000 0.00002 -0.00000 0.00002 -2.95742 D90 0.18422 0.00000 0.00002 -0.00000 0.00002 0.18424 D91 0.19225 0.00000 0.00002 -0.00000 0.00002 0.19227 D92 -2.94928 0.00000 0.00003 -0.00001 0.00002 -2.94926 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02097 0.00000 0.00000 -0.00000 0.00000 0.02097 D103 0.00801 -0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 -0.00000 0.00000 0.00000 -0.00346 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12444 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 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 0.000017 0.000004 NO Predicted change in Energy=-2.496919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549794 2.613160 2 9 0 -3.555800 -0.925747 1.739897 3 9 0 -6.938360 -0.987068 -1.492528 4 8 0 -0.783353 0.307688 -1.220984 5 7 0 -2.204870 2.004749 0.785028 6 7 0 1.569468 -1.036505 0.238553 7 7 0 -1.995493 2.742849 -0.324642 8 7 0 -3.831040 3.466086 0.764850 9 7 0 8.697592 0.778840 -1.731819 10 6 0 -1.506802 -0.179109 -0.116119 11 6 0 -0.867427 -1.537323 0.291555 12 6 0 -1.388659 0.834275 1.047735 13 6 0 -2.976217 -0.397402 -0.489821 14 6 0 -0.783734 -2.490967 -0.902926 15 6 0 0.499030 -1.348839 0.899835 16 6 0 -3.934695 -0.765115 0.452727 17 6 0 -3.419997 -0.236736 -1.803081 18 6 0 2.669530 -0.932289 1.066364 19 6 0 -5.270006 -0.969402 0.152047 20 6 0 -4.751639 -0.432657 -2.158569 21 6 0 -3.307917 2.438387 1.413166 22 6 0 2.416824 -1.173187 2.389463 23 6 0 -5.651483 -0.795731 -1.169760 24 6 0 3.974359 -0.574137 0.479072 25 6 0 -2.994482 3.608079 -0.292278 26 6 0 5.158478 -0.666189 1.222916 27 6 0 4.034960 -0.132515 -0.848998 28 6 0 6.375837 -0.317065 0.660343 29 6 0 5.247842 0.217622 -1.423003 30 6 0 6.421625 0.126991 -0.666840 31 6 0 7.682340 0.488043 -1.256620 32 1 0 -1.519066 -1.968846 1.058460 33 1 0 -0.344485 1.144790 1.133270 34 1 0 -1.720141 0.407386 1.994151 35 1 0 -0.125944 -2.073337 -1.665865 36 1 0 -1.773985 -2.651253 -1.335275 37 1 0 -0.383438 -3.455007 -0.582170 38 1 0 -1.027225 1.242301 -1.341136 39 1 0 -2.694805 0.040844 -2.558932 40 1 0 -5.980314 -1.250598 0.919247 41 1 0 -5.092967 -0.308954 -3.179121 42 1 0 -3.676109 1.985265 2.323155 43 1 0 3.096207 -1.142933 3.228376 44 1 0 -3.115910 4.364861 -1.053886 45 1 0 5.135645 -1.024207 2.246353 46 1 0 3.118239 -0.065362 -1.422718 47 1 0 7.289918 -0.391511 1.238423 48 1 0 5.291582 0.561546 -2.450279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530801 4.239651 6.295574 0.000000 5 N 4.975771 3.365203 6.045177 2.987442 0.000000 6 N 2.561234 5.341786 8.682294 3.077802 4.877857 7 N 5.885733 4.489484 6.301443 2.864039 1.349073 8 N 7.045496 4.507180 5.880628 4.817407 2.186399 9 N 9.345097 12.849282 15.737176 9.506379 11.256156 10 C 3.802533 2.863679 5.661195 1.407507 2.463453 11 C 2.834358 3.114332 6.351532 2.387238 3.818185 12 C 3.569952 2.876328 6.369412 2.406403 1.450939 13 C 4.990439 2.363622 4.129371 2.416693 2.826756 14 C 3.953113 4.137484 6.363078 2.816670 5.008021 15 C 1.744472 4.162494 7.821065 2.981016 4.309386 16 C 5.225811 1.351358 3.585428 3.726013 3.282508 17 C 6.219888 3.611906 3.610861 2.754475 3.633057 18 C 2.534954 6.261663 9.942962 4.323413 5.697817 19 C 6.537324 2.337022 2.342722 4.862739 4.317557 20 C 7.374200 4.107457 2.352176 4.144209 4.592575 21 C 5.820755 3.389040 5.775545 4.225168 1.341384 22 C 1.715217 6.012937 10.130349 5.046727 5.833828 23 C 7.481093 3.588159 1.340464 4.991878 4.852115 24 C 3.980967 7.643076 11.097079 5.128706 6.702770 25 C 7.009277 5.000038 6.173342 4.079726 2.086802 26 C 4.698244 8.733458 12.402020 6.498187 7.845034 27 C 4.972979 8.059233 11.025341 4.852658 6.795102 28 C 6.073532 10.008664 13.503763 7.428573 8.890157 29 C 6.290367 9.424189 12.245801 6.035249 7.975722 30 C 6.755826 10.317444 13.431757 7.228515 8.947084 31 C 8.189492 11.716387 14.696819 8.467689 10.209097 32 H 2.789251 2.387614 6.069611 3.304503 4.041602 33 H 3.266098 3.868807 7.410724 2.536898 2.078902 34 H 3.218276 2.282879 6.428939 3.350314 2.061191 35 H 4.400723 4.967905 6.900655 2.509857 5.192263 36 H 4.818376 3.950812 5.428169 3.122459 5.134170 37 H 3.891522 4.674723 7.063037 3.837432 5.915723 38 H 5.159555 4.537277 6.319377 0.973350 2.547303 39 H 6.419179 4.489492 4.494618 2.348395 3.908840 40 H 6.954872 2.580167 2.608440 5.832431 4.986911 41 H 8.326443 5.190380 2.590350 4.773607 5.422988 42 H 5.678587 2.971305 5.834080 4.872701 2.128557 43 H 2.451322 6.819966 11.090706 6.078822 6.631686 44 H 7.965004 5.999104 6.591409 4.682883 3.127576 45 H 4.423838 8.706746 12.639708 6.987911 8.074231 46 H 4.905130 7.435401 10.098990 3.924573 6.123315 47 H 6.774302 10.870441 14.500231 8.468486 9.802991 48 H 7.116542 9.901807 12.364748 6.203261 8.291372 6 7 8 9 10 6 N 0.000000 7 N 5.225864 0.000000 8 N 7.050943 2.253730 0.000000 9 N 7.614985 10.962643 13.054550 0.000000 10 C 3.213154 2.969872 4.411988 10.375828 0.000000 11 C 2.488391 4.469016 5.834476 10.047301 1.555552 12 C 3.592368 2.427822 3.601621 10.462383 1.547728 13 C 4.647820 3.293976 4.151080 11.798471 1.531824 14 C 2.992657 5.403295 6.895943 10.063511 2.546876 15 C 1.296412 4.946099 6.476977 8.869557 2.534520 16 C 5.515010 4.082966 4.243964 12.912424 2.561572 17 C 5.450015 3.618414 4.524834 12.160282 2.551368 18 C 1.380676 6.099506 7.854554 6.862603 4.405371 19 C 6.840350 4.972974 4.703159 14.202081 3.854631 20 C 6.787284 4.587316 4.959242 13.510428 3.842506 21 C 6.102743 2.198893 1.322927 12.521074 3.526190 22 C 2.315838 6.493863 7.949719 7.761663 4.760355 23 C 7.360941 5.157716 5.021933 14.446146 4.320736 24 C 2.460718 6.876589 8.793709 5.387719 5.527515 25 C 6.533267 1.321987 1.355548 12.115340 4.072716 26 C 3.739933 8.074391 9.904391 4.831552 6.815880 27 C 2.842290 6.701420 8.799340 4.832192 5.590207 28 C 4.878184 8.967298 10.885931 3.509130 7.921990 29 C 4.226587 7.749133 9.887634 3.508719 6.891339 30 C 5.071182 8.820866 10.877335 2.595980 7.953423 31 C 6.475106 9.980641 12.062877 1.158064 9.283651 32 H 3.328746 4.933560 5.913537 10.941459 2.140781 33 H 3.036739 2.721236 4.204784 9.492198 2.159783 34 H 3.998558 3.302576 3.914425 11.070230 2.200621 35 H 2.752499 5.337577 7.093752 9.273298 2.810085 36 H 4.032744 5.492429 6.787035 11.026183 2.769336 37 H 3.215055 6.409248 7.848691 10.085249 3.494375 38 H 3.798840 2.054860 4.152322 9.743690 1.936767 39 H 5.212545 3.575181 4.906205 11.446198 2.725264 40 H 7.583429 5.776996 5.185589 15.052830 4.715123 41 H 7.523155 5.201528 5.603418 13.908900 4.717988 42 H 6.402557 3.226334 2.155260 13.076955 3.916691 43 H 3.358764 7.324523 8.677485 7.724782 5.770814 44 H 7.266218 2.101917 2.151048 12.364384 4.910835 45 H 4.092558 8.464861 10.137013 5.635982 7.100533 46 H 2.470148 5.936503 8.096236 5.651319 4.807405 47 H 5.842885 9.924024 11.780536 3.489069 8.902931 48 H 4.861864 7.897967 10.099289 3.487736 7.225988 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902338 3.059517 0.000000 15 C 1.507559 2.889850 3.861828 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839910 4.494280 17 C 3.548893 3.660676 1.395495 3.583534 4.888896 18 C 3.671030 4.426059 5.880670 4.269967 2.216375 19 C 4.441249 4.372684 2.449622 4.853325 5.829660 20 C 4.723398 4.816133 2.436818 4.643010 6.145140 21 C 4.797944 2.527898 3.431193 6.002858 5.394390 22 C 3.914092 4.506866 6.162549 4.777023 2.434703 23 C 5.056935 5.074039 2.788912 5.161395 6.512907 24 C 4.940221 5.573954 7.020007 5.312590 3.585403 25 C 5.598248 3.473945 4.010391 6.516030 6.180355 26 C 6.159371 6.719159 8.317390 6.569544 4.720260 27 C 5.225682 5.826485 7.025366 5.365167 4.128033 28 C 7.354585 7.858948 9.422858 7.643894 5.971497 29 C 6.589086 7.108302 8.299652 6.632258 5.513673 30 C 7.537821 8.027487 9.414125 7.669853 6.301561 31 C 8.921742 9.365520 10.722725 8.981872 7.721682 32 H 1.094982 2.806173 2.643841 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190198 2.642763 34 H 2.721736 1.089870 2.897505 4.203613 3.034234 35 H 2.160695 4.172802 3.509400 1.090494 2.738303 36 H 2.170084 4.239825 2.690724 1.092343 3.443631 37 H 2.162210 4.697339 4.009985 1.092015 2.722320 38 H 3.227619 2.450271 2.685504 3.766776 3.750388 39 H 3.735665 3.917090 2.133652 3.578353 4.908652 40 H 5.159246 5.044452 3.426079 5.644756 6.480118 41 H 5.604433 5.735432 3.423563 5.339637 6.999262 42 H 4.942136 2.860751 3.752304 6.229773 5.529365 43 H 4.948824 5.364566 7.159269 5.825701 3.494257 44 H 6.457682 4.457045 4.797586 7.243217 7.037839 45 H 6.334146 6.888918 8.583813 6.863556 4.839080 46 H 4.581587 5.217721 6.174377 4.623758 3.728514 47 H 8.291666 8.766791 10.410590 8.612605 6.866388 48 H 7.060900 7.545602 8.550993 6.972920 6.151536 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634778 6.767559 0.000000 19 C 1.383907 2.789598 7.992095 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402604 4.184864 6.871070 4.129557 4.804635 22 C 6.652763 7.247265 1.368387 8.008428 8.521728 23 C 2.362364 2.386022 8.617317 1.386672 1.385383 24 C 7.911403 7.745874 1.475047 9.258589 9.117028 25 C 4.534739 4.152853 7.385248 5.131156 4.785205 26 C 9.126268 9.106664 2.508023 10.487706 10.473748 27 C 8.100004 7.516484 2.484481 9.396003 8.888722 28 C 10.322350 10.101152 3.778897 11.675169 11.479562 29 C 9.423540 8.688057 3.763898 10.701165 10.047563 30 C 10.454790 9.913671 4.266648 11.771444 11.286287 31 C 11.808801 11.139382 5.704548 13.109987 12.500601 32 H 2.766070 3.847357 4.314956 3.986229 4.812346 33 H 4.123164 4.470967 3.661014 5.449162 5.722547 34 H 2.941937 4.209914 4.682385 4.229709 5.209677 35 H 4.550435 3.773952 4.072068 5.566403 4.932711 36 H 3.379813 2.959407 5.335497 4.154866 3.803473 37 H 4.573615 4.590053 4.289799 5.531352 5.540831 38 H 3.962454 2.850667 4.918424 5.012227 4.164726 39 H 3.355144 1.083636 6.547201 3.873198 2.148269 40 H 2.153577 3.872235 8.656949 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336159 4.693475 7.096392 3.998034 5.204706 43 H 7.568391 8.282371 2.213757 8.915572 9.545279 44 H 5.408969 4.672093 8.125674 5.877820 5.187688 45 H 9.249610 9.498266 2.735425 10.614457 10.840279 46 H 7.331495 6.551532 2.673655 8.582530 7.912734 47 H 11.258278 11.134496 4.655108 12.620058 12.511608 48 H 9.762769 8.771986 4.633949 10.984674 10.096525 21 22 23 24 25 21 C 0.000000 22 C 6.838808 0.000000 23 C 4.756398 8.826558 0.000000 24 C 7.935955 2.536606 9.768551 0.000000 25 C 2.091641 7.702888 5.217582 8.163985 0.000000 26 C 9.019670 3.022341 11.072350 1.401398 9.329306 27 C 8.102146 3.766828 9.714418 1.400883 7.982169 28 C 10.096255 4.404156 12.175172 2.421991 10.203780 29 C 9.283139 4.948121 10.949260 2.422092 8.983854 30 C 10.214351 5.202872 12.118757 2.791739 10.045961 31 C 11.476818 6.616590 13.395763 4.229655 11.165084 32 H 4.769644 4.230351 4.839218 5.697246 5.924815 33 H 3.245561 3.817836 6.101950 4.694156 3.888761 34 H 2.642640 4.446230 5.187801 5.973791 4.134748 35 H 6.321474 4.870485 5.692976 4.864241 6.511047 36 H 5.984255 5.798382 4.301784 6.375714 6.461942 37 H 6.875030 4.677474 5.930372 5.330669 7.535832 38 H 3.770724 5.622582 5.056353 5.623917 3.250709 39 H 4.679923 7.217287 3.372181 7.354279 4.237062 40 H 4.581951 8.525225 2.163095 9.987336 5.830071 41 H 5.641221 9.388982 2.141594 9.781058 5.299117 42 H 1.081186 6.863239 4.882263 8.275315 3.152559 43 H 7.558680 1.079931 9.797256 2.941658 8.489028 44 H 3.136003 8.552063 5.751023 8.775852 1.080514 45 H 9.163925 2.726658 11.317427 2.162043 9.695447 46 H 7.456975 4.031375 8.803718 2.146765 7.220624 47 H 10.970550 5.067835 13.169761 3.406303 11.140406 48 H 9.612499 5.890385 11.101018 3.406751 9.088299 26 27 28 29 30 26 C 0.000000 27 C 2.416595 0.000000 28 C 1.385763 2.791393 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805406 6.152862 8.075665 7.531888 8.391886 33 H 5.793987 4.973975 6.893723 6.218383 7.075065 34 H 7.004482 6.441752 8.237034 7.763100 8.570171 35 H 6.184678 4.663388 7.125229 5.846798 6.979266 36 H 7.651396 6.350146 8.709220 7.585789 8.679485 37 H 6.461321 5.534653 7.555019 6.775434 7.690693 38 H 6.962731 5.268589 7.825782 6.358705 7.562007 39 H 8.745074 6.945766 9.631634 8.025411 9.311107 40 H 11.158246 10.231447 12.394071 11.563446 12.578613 41 H 11.162333 9.422295 12.094420 10.502074 11.793533 42 H 9.289277 8.602797 10.445443 9.838453 10.693805 43 H 2.915839 4.304321 4.246508 5.302449 5.276724 44 H 9.947904 8.450048 10.721580 9.342815 10.443846 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400763 3.328658 0.000000 34 H 9.948903 2.561724 1.782501 0.000000 35 H 8.227846 3.061641 4.270744 4.700124 0.000000 36 H 9.964108 2.502125 4.748382 4.521422 1.777446 37 H 9.003294 2.487969 4.909418 4.831385 1.774742 38 H 8.742572 4.038741 2.568721 3.507329 3.451261 39 H 10.468101 4.301946 4.513873 4.670641 3.444760 40 H 13.943651 4.520841 6.127500 4.696106 6.452391 41 H 12.943712 5.786631 6.577094 6.217061 5.484004 42 H 12.002951 4.678384 3.636199 2.534513 6.707324 43 H 6.618753 5.166373 4.632656 5.208071 5.933085 44 H 11.474887 6.864966 4.778421 5.186551 7.124942 45 H 4.587306 6.825585 5.997944 7.008200 6.640064 46 H 4.600529 5.593218 4.470793 5.942087 3.823063 47 H 2.674482 8.950898 7.788157 9.076922 8.139929 48 H 2.673191 8.068399 6.704271 8.303071 6.075155 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964523 4.801582 0.000000 39 H 3.097197 4.633679 2.389006 0.000000 40 H 4.973722 6.199895 5.988069 4.955817 0.000000 41 H 4.461140 6.230688 4.723858 2.501634 4.297755 42 H 6.204795 6.991362 4.582097 5.345887 4.213209 43 H 6.842566 5.654544 6.600944 8.272247 9.366264 44 H 7.148832 8.296942 3.767692 4.597784 6.605410 45 H 7.950995 6.661051 7.482520 9.248840 11.197188 46 H 5.534287 4.945498 4.347586 5.923996 9.469596 47 H 9.689412 8.460494 8.859929 10.691189 13.301841 48 H 7.841400 7.199193 6.451430 8.004081 11.903496 41 42 43 44 45 41 H 0.000000 42 H 6.127476 0.000000 43 H 10.431400 7.514606 0.000000 44 H 5.501810 4.169017 9.341518 0.000000 45 H 11.600511 9.311811 2.266666 10.393354 0.000000 46 H 8.400487 8.024948 4.774340 7.656861 4.295509 47 H 13.147523 11.272952 4.702315 11.668720 2.461121 48 H 10.446427 10.258271 6.322345 9.332794 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617292 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5915157011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3131. 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 4.33D-15 for 3131. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1621 763. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000866 -0.000003119 -0.000001930 2 9 0.000000466 -0.000002402 -0.000000063 3 9 -0.000000340 0.000001271 0.000000690 4 8 -0.000000423 0.000001354 0.000000703 5 7 -0.000000013 -0.000001042 0.000003278 6 7 0.000000157 -0.000000290 -0.000001635 7 7 -0.000000270 0.000000048 0.000003969 8 7 -0.000000040 -0.000001267 0.000005447 9 7 -0.000000507 0.000002742 -0.000001215 10 6 -0.000000046 -0.000000078 0.000000261 11 6 0.000000045 -0.000000382 -0.000001629 12 6 0.000000203 -0.000001339 0.000001490 13 6 -0.000000199 0.000000315 0.000000408 14 6 -0.000000061 0.000001004 -0.000002741 15 6 0.000000349 -0.000001110 -0.000001729 16 6 0.000000301 -0.000000868 0.000000021 17 6 -0.000000377 0.000001932 0.000000855 18 6 0.000000302 -0.000001035 -0.000001572 19 6 0.000000143 -0.000000612 0.000000340 20 6 -0.000000472 0.000002287 0.000000779 21 6 0.000000264 -0.000002042 0.000003829 22 6 0.000000733 -0.000002850 -0.000001948 23 6 -0.000000310 0.000000979 0.000000664 24 6 0.000000241 -0.000000313 -0.000001614 25 6 -0.000000404 0.000000232 0.000005332 26 6 0.000000361 -0.000001124 -0.000002056 27 6 -0.000000229 0.000001323 -0.000001152 28 6 0.000000169 -0.000000336 -0.000001926 29 6 -0.000000356 0.000002078 -0.000001019 30 6 -0.000000158 0.000001279 -0.000001426 31 6 -0.000000397 0.000002090 -0.000001312 32 1 0.000000456 -0.000001423 -0.000001931 33 1 0.000000181 -0.000001411 0.000001602 34 1 0.000000491 -0.000002581 0.000001042 35 1 -0.000000270 0.000002022 -0.000002398 36 1 -0.000000130 0.000001473 -0.000002658 37 1 0.000000123 0.000000660 -0.000004018 38 1 -0.000000408 0.000001556 0.000001857 39 1 -0.000000680 0.000002894 0.000000854 40 1 0.000000329 -0.000001598 0.000000138 41 1 -0.000000835 0.000003483 0.000001039 42 1 0.000000474 -0.000003106 0.000003447 43 1 0.000000914 -0.000003720 -0.000002144 44 1 -0.000000599 0.000001043 0.000006239 45 1 0.000000651 -0.000002342 -0.000002494 46 1 -0.000000375 0.000001931 -0.000000794 47 1 0.000000354 -0.000000955 -0.000002284 48 1 -0.000000676 0.000003350 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000057 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= -2.14D-11 DEPred=-2.50D-11 R= 8.56D-01 Trust test= 8.56D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00256 0.00339 0.00458 0.00541 Eigenvalues --- 0.00815 0.00945 0.01305 0.01438 0.01483 Eigenvalues --- 0.01548 0.01818 0.01938 0.02089 0.02104 Eigenvalues --- 0.02149 0.02151 0.02183 0.02186 0.02191 Eigenvalues --- 0.02199 0.02202 0.02211 0.02218 0.02237 Eigenvalues --- 0.02266 0.02272 0.02282 0.02303 0.02318 Eigenvalues --- 0.02480 0.02508 0.02598 0.02807 0.04048 Eigenvalues --- 0.04874 0.05079 0.05255 0.05637 0.05655 Eigenvalues --- 0.05715 0.05819 0.06710 0.07022 0.07091 Eigenvalues --- 0.07758 0.08505 0.08586 0.09219 0.12388 Eigenvalues --- 0.13974 0.14852 0.15519 0.15958 0.15974 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16031 0.16037 0.16088 0.16306 0.17190 Eigenvalues --- 0.17526 0.19698 0.20186 0.20372 0.22094 Eigenvalues --- 0.22448 0.22742 0.23220 0.23750 0.24106 Eigenvalues --- 0.24279 0.24447 0.24869 0.24966 0.25004 Eigenvalues --- 0.25345 0.25848 0.25993 0.26861 0.27761 Eigenvalues --- 0.28329 0.28899 0.29511 0.30484 0.31484 Eigenvalues --- 0.32541 0.33561 0.33859 0.34106 0.34551 Eigenvalues --- 0.34565 0.34602 0.34763 0.34928 0.35137 Eigenvalues --- 0.35476 0.35487 0.35547 0.35627 0.35637 Eigenvalues --- 0.35672 0.35750 0.35897 0.36134 0.36361 Eigenvalues --- 0.37128 0.39744 0.40634 0.42060 0.42464 Eigenvalues --- 0.42754 0.43363 0.44170 0.46032 0.46187 Eigenvalues --- 0.46656 0.46823 0.47386 0.47547 0.47691 Eigenvalues --- 0.48056 0.49334 0.49504 0.50346 0.52365 Eigenvalues --- 0.52889 0.53375 0.54972 0.56610 0.60290 Eigenvalues --- 0.63652 0.65617 1.29674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.62501297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60965 0.39035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29657 R2 3.24129 -0.00000 -0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 0.00000 -0.00000 0.00000 -0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64728 0.00000 0.00000 -0.00000 0.00000 2.64728 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 -0.00000 0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07691 0.00000 -0.00000 -0.00000 -0.00000 2.07691 A72 2.10578 -0.00000 -0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12665 -0.00000 0.00000 0.00000 0.00000 3.12665 D5 -2.90087 0.00000 -0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 -0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 -0.00000 0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01976 0.00000 0.00000 -0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 -0.00000 0.00000 1.05771 D12 3.12696 -0.00000 0.00000 -0.00000 0.00000 3.12697 D13 1.96670 0.00000 0.00001 -0.00000 0.00001 1.96671 D14 -2.23902 0.00000 0.00001 -0.00000 0.00001 -2.23901 D15 -0.16976 -0.00000 0.00001 -0.00000 0.00001 -0.16975 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 -0.00000 -0.00000 -3.01911 D19 0.12976 -0.00000 -0.00000 0.00000 -0.00000 0.12975 D20 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22383 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00988 -0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99580 0.00000 0.00000 0.00000 0.00000 -2.99580 D34 -0.84226 0.00000 0.00000 0.00000 0.00000 -0.84226 D35 1.20721 -0.00000 0.00000 0.00000 0.00000 1.20722 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96541 -0.00000 0.00000 0.00000 0.00000 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10591 -0.00000 -0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86191 -0.00000 -0.00000 -0.00000 -0.00000 1.86191 D64 -1.28324 -0.00000 -0.00000 -0.00000 -0.00000 -1.28324 D65 -2.25642 -0.00000 -0.00000 -0.00000 -0.00000 -2.25643 D66 0.88161 -0.00000 -0.00000 0.00000 -0.00000 0.88161 D67 -0.17298 -0.00000 -0.00000 -0.00000 -0.00000 -0.17298 D68 2.96506 -0.00000 -0.00000 0.00000 -0.00000 2.96506 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00710 -0.00000 -0.00000 0.00000 0.00000 0.00710 D89 -2.95742 -0.00000 -0.00001 0.00000 -0.00001 -2.95742 D90 0.18424 -0.00000 -0.00001 0.00000 -0.00001 0.18423 D91 0.19227 -0.00000 -0.00001 -0.00000 -0.00001 0.19226 D92 -2.94926 -0.00000 -0.00001 -0.00000 -0.00001 -2.94927 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02097 -0.00000 -0.00000 -0.00000 -0.00000 0.02097 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 -0.00000 0.00000 0.00000 3.13523 D106 -0.00346 -0.00000 -0.00000 0.00000 -0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12444 0.00000 0.00000 -0.00000 0.00000 3.12444 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.425248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549796 2.613157 2 9 0 -3.555801 -0.925744 1.739897 3 9 0 -6.938363 -0.987067 -1.492526 4 8 0 -0.783355 0.307685 -1.220987 5 7 0 -2.204867 2.004748 0.785029 6 7 0 1.569468 -1.036508 0.238551 7 7 0 -1.995493 2.742847 -0.324643 8 7 0 -3.831029 3.466093 0.764861 9 7 0 8.697592 0.778845 -1.731814 10 6 0 -1.506803 -0.179112 -0.116122 11 6 0 -0.867428 -1.537326 0.291551 12 6 0 -1.388657 0.834272 1.047733 13 6 0 -2.976218 -0.397404 -0.489822 14 6 0 -0.783735 -2.490968 -0.902932 15 6 0 0.499029 -1.348843 0.899831 16 6 0 -3.934696 -0.765114 0.452727 17 6 0 -3.419999 -0.236739 -1.803082 18 6 0 2.669529 -0.932290 1.066363 19 6 0 -5.270008 -0.969400 0.152048 20 6 0 -4.751641 -0.432659 -2.158569 21 6 0 -3.307908 2.438391 1.413173 22 6 0 2.416822 -1.173189 2.389462 23 6 0 -5.651485 -0.795730 -1.169759 24 6 0 3.974358 -0.574137 0.479072 25 6 0 -2.994477 3.608082 -0.292272 26 6 0 5.158475 -0.666179 1.222920 27 6 0 4.034961 -0.132524 -0.849001 28 6 0 6.375834 -0.317053 0.660348 29 6 0 5.247843 0.217613 -1.423005 30 6 0 6.421624 0.126994 -0.666838 31 6 0 7.682340 0.488047 -1.256617 32 1 0 -1.519067 -1.968850 1.058454 33 1 0 -0.344483 1.144786 1.133266 34 1 0 -1.720138 0.407383 1.994149 35 1 0 -0.125945 -2.073336 -1.665869 36 1 0 -1.773985 -2.651255 -1.335281 37 1 0 -0.383437 -3.455008 -0.582176 38 1 0 -1.027226 1.242298 -1.341140 39 1 0 -2.694807 0.040839 -2.558934 40 1 0 -5.980316 -1.250595 0.919248 41 1 0 -5.092969 -0.308957 -3.179121 42 1 0 -3.676096 1.985271 2.323164 43 1 0 3.096203 -1.142933 3.228375 44 1 0 -3.115906 4.364865 -1.053879 45 1 0 5.135641 -1.024189 2.246360 46 1 0 3.118241 -0.065379 -1.422724 47 1 0 7.289914 -0.391490 1.238432 48 1 0 5.291585 0.561531 -2.450283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741550 4.679107 0.000000 4 O 4.530801 4.239651 6.295573 0.000000 5 N 4.975767 3.365201 6.045180 2.987444 0.000000 6 N 2.561234 5.341787 8.682295 3.077805 4.877856 7 N 5.885730 4.489482 6.301442 2.864040 1.349073 8 N 7.045490 4.507181 5.880643 4.817412 2.186399 9 N 9.345097 12.849282 15.737178 9.506381 11.256151 10 C 3.802532 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114335 6.351532 2.387238 3.818186 12 C 3.569948 2.876328 6.369413 2.406403 1.450939 13 C 4.990437 2.363622 4.129371 2.416692 2.826758 14 C 3.953114 4.137489 6.363080 2.816668 5.008022 15 C 1.744472 4.162495 7.821065 2.981017 4.309385 16 C 5.225809 1.351358 3.585428 3.726012 3.282509 17 C 6.219886 3.611906 3.610861 2.754474 3.633060 18 C 2.534954 6.261663 9.942962 4.323415 5.697813 19 C 6.537322 2.337022 2.342722 4.862739 4.317558 20 C 7.374198 4.107457 2.352176 4.144208 4.592578 21 C 5.820748 3.389042 5.775557 4.225172 1.341384 22 C 1.715217 6.012935 10.130348 5.046728 5.833823 23 C 7.481091 3.588159 1.340464 4.991878 4.852118 24 C 3.980967 7.643075 11.097080 5.128707 6.702766 25 C 7.009273 5.000038 6.173349 4.079730 2.086802 26 C 4.698244 8.733456 12.402021 6.498187 7.845024 27 C 4.972980 8.059234 11.025344 4.852661 6.795103 28 C 6.073532 10.008662 13.503763 7.428574 8.890148 29 C 6.290367 9.424190 12.245803 6.035252 7.975722 30 C 6.755826 10.317443 13.431759 7.228516 8.947079 31 C 8.189493 11.716386 14.696821 8.467690 10.209091 32 H 2.789252 2.387618 6.069610 3.304503 4.041603 33 H 3.266095 3.868806 7.410725 2.536899 2.078902 34 H 3.218271 2.282878 6.428940 3.350314 2.061191 35 H 4.400724 4.967910 6.900658 2.509855 5.192262 36 H 4.818377 3.950819 5.428172 3.122456 5.134173 37 H 3.891525 4.674729 7.063039 3.837431 5.915724 38 H 5.159555 4.537277 6.319377 0.973350 2.547305 39 H 6.419177 4.489492 4.494618 2.348394 3.908844 40 H 6.954870 2.580167 2.608440 5.832431 4.986911 41 H 8.326441 5.190380 2.590350 4.773606 5.422992 42 H 5.678579 2.971310 5.834096 4.872705 2.128557 43 H 2.451322 6.819963 11.090704 6.078823 6.631680 44 H 7.965001 5.999103 6.591416 4.682887 3.127576 45 H 4.423838 8.706742 12.639708 6.987911 8.074218 46 H 4.905130 7.435404 10.098993 3.924579 6.123322 47 H 6.774302 10.870438 14.500231 8.468486 9.802979 48 H 7.116542 9.901810 12.364751 6.203265 8.291375 6 7 8 9 10 6 N 0.000000 7 N 5.225864 0.000000 8 N 7.050942 2.253730 0.000000 9 N 7.614985 10.962641 13.054541 0.000000 10 C 3.213155 2.969872 4.411993 10.375828 0.000000 11 C 2.488391 4.469016 5.834480 10.047301 1.555552 12 C 3.592366 2.427822 3.601622 10.462379 1.547728 13 C 4.647821 3.293976 4.151089 11.798472 1.531824 14 C 2.992657 5.403295 6.895949 10.063512 2.546876 15 C 1.296412 4.946099 6.476977 8.869557 2.534520 16 C 5.515010 4.082965 4.243971 12.912425 2.561572 17 C 5.450016 3.618416 4.524847 12.160284 2.551367 18 C 1.380676 6.099505 7.854548 6.862603 4.405371 19 C 6.840351 4.972973 4.703170 14.202082 3.854631 20 C 6.787285 4.587317 4.959258 13.510430 3.842506 21 C 6.102742 2.198893 1.322927 12.521065 3.526194 22 C 2.315838 6.493860 7.949711 7.761664 4.760354 23 C 7.360942 5.157715 5.021947 14.446148 4.320736 24 C 2.460718 6.876587 8.793702 5.387719 5.527515 25 C 6.533267 1.321987 1.355548 12.115335 4.072719 26 C 3.739933 8.074383 9.904377 4.831552 6.815879 27 C 2.842290 6.701424 8.799340 4.832192 5.590208 28 C 4.878185 8.967291 10.885916 3.509130 7.921988 29 C 4.226586 7.749136 9.887633 3.508719 6.891340 30 C 5.071182 8.820864 10.877327 2.595981 7.953423 31 C 6.475106 9.980638 12.062868 1.158064 9.283651 32 H 3.328746 4.933561 5.913541 10.941459 2.140781 33 H 3.036736 2.721237 4.204782 9.492192 2.159783 34 H 3.998556 3.302576 3.914425 11.070224 2.200621 35 H 2.752499 5.337576 7.093757 9.273299 2.810084 36 H 4.032744 5.492430 6.787044 11.026184 2.769336 37 H 3.215054 6.409248 7.848697 10.085250 3.494375 38 H 3.798842 2.054861 4.152327 9.743690 1.936767 39 H 5.212546 3.575184 4.906219 11.446201 2.725263 40 H 7.583430 5.776993 5.185597 15.052831 4.715123 41 H 7.523156 5.201529 5.603435 13.908903 4.717988 42 H 6.402554 3.226334 2.155260 13.076944 3.916695 43 H 3.358764 7.324520 8.677475 7.724783 5.770813 44 H 7.266219 2.101917 2.151048 12.364379 4.910838 45 H 4.092559 8.464850 10.136994 5.635982 7.100531 46 H 2.470147 5.936513 8.096244 5.651319 4.807408 47 H 5.842886 9.924014 11.780517 3.489069 8.902929 48 H 4.861863 7.897974 10.099293 3.487736 7.225990 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059519 0.000000 15 C 1.507560 2.889848 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839914 4.494280 17 C 3.548892 3.660677 1.395495 3.583533 4.888895 18 C 3.671030 4.426055 5.880669 4.269967 2.216375 19 C 4.441250 4.372684 2.449622 4.853328 5.829660 20 C 4.723398 4.816134 2.436818 4.643010 6.145139 21 C 4.797948 2.527898 3.431201 6.002864 5.394389 22 C 3.914093 4.506862 6.162548 4.777024 2.434704 23 C 5.056935 5.074039 2.788912 5.161397 6.512907 24 C 4.940221 5.573950 7.020007 5.312590 3.585403 25 C 5.598250 3.473945 4.010396 6.516034 6.180356 26 C 6.159372 6.719151 8.317389 6.569548 4.720260 27 C 5.225681 5.826485 7.025368 5.365164 4.128033 28 C 7.354585 7.858940 9.422857 7.643898 5.971497 29 C 6.589086 7.108301 8.299654 6.632255 5.513672 30 C 7.537821 8.027483 9.414126 7.669853 6.301561 31 C 8.921742 9.365516 10.722726 8.981872 7.721683 32 H 1.094982 2.806174 2.643841 2.158786 2.117140 33 H 2.859314 1.092719 3.455256 4.190197 2.642761 34 H 2.721736 1.089870 2.897505 4.203613 3.034231 35 H 2.160695 4.172801 3.509401 1.090494 2.738303 36 H 2.170084 4.239826 2.690726 1.092343 3.443631 37 H 2.162210 4.697339 4.009986 1.092015 2.722320 38 H 3.227619 2.450272 2.685504 3.766774 3.750389 39 H 3.735663 3.917091 2.133652 3.578350 4.908651 40 H 5.159248 5.044453 3.426079 5.644760 6.480119 41 H 5.604431 5.735433 3.423563 5.339636 6.999261 42 H 4.942140 2.860751 3.752314 6.229780 5.529363 43 H 4.948824 5.364561 7.159268 5.825703 3.494257 44 H 6.457685 4.457045 4.797591 7.243221 7.037840 45 H 6.334148 6.888908 8.583811 6.863562 4.839081 46 H 4.581585 5.217725 6.174381 4.623751 3.728513 47 H 8.291668 8.766781 10.410589 8.612610 6.866389 48 H 7.060899 7.545604 8.550996 6.972915 6.151535 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634778 6.767559 0.000000 19 C 1.383907 2.789598 7.992095 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402611 4.184875 6.871064 4.129566 4.804647 22 C 6.652762 7.247264 1.368387 8.008426 8.521727 23 C 2.362364 2.386022 8.617317 1.386672 1.385383 24 C 7.911403 7.745875 1.475047 9.258589 9.117029 25 C 4.534741 4.152862 7.385244 5.131160 4.785214 26 C 9.126267 9.106664 2.508023 10.487705 10.473748 27 C 8.100005 7.516486 2.484481 9.396004 8.888724 28 C 10.322349 10.101153 3.778897 11.675168 11.479563 29 C 9.423541 8.688060 3.763899 10.701167 10.047566 30 C 10.454790 9.913672 4.266648 11.771444 11.286289 31 C 11.808801 11.139384 5.704548 13.109988 12.500604 32 H 2.766071 3.847355 4.314956 3.986230 4.812344 33 H 4.123164 4.470968 3.661009 5.449162 5.722548 34 H 2.941938 4.209915 4.682380 4.229710 5.209678 35 H 4.550438 3.773952 4.072069 5.566407 4.932712 36 H 3.379818 2.959407 5.335498 4.154871 3.803473 37 H 4.573619 4.590052 4.289800 5.531356 5.540832 38 H 3.962454 2.850667 4.918425 5.012226 4.164725 39 H 3.355144 1.083636 6.547202 3.873198 2.148269 40 H 2.153577 3.872235 8.656949 1.082684 3.413447 41 H 3.839271 2.167378 8.869558 3.400619 1.083205 42 H 3.336169 4.693487 7.096384 3.998047 5.204720 43 H 7.568389 8.282370 2.213757 8.915570 9.545277 44 H 5.408971 4.672102 8.125672 5.877823 5.187697 45 H 9.249608 9.498265 2.735425 10.614455 10.840279 46 H 7.331498 6.551536 2.673655 8.582533 7.912737 47 H 11.258276 11.134496 4.655108 12.620057 12.511609 48 H 9.762772 8.771990 4.633949 10.984676 10.096529 21 22 23 24 25 21 C 0.000000 22 C 6.838800 0.000000 23 C 4.756409 8.826556 0.000000 24 C 7.935947 2.536606 9.768551 0.000000 25 C 2.091640 7.702883 5.217589 8.163981 0.000000 26 C 9.019656 3.022341 11.072350 1.401398 9.329295 27 C 8.102145 3.766828 9.714420 1.400883 7.982172 28 C 10.096241 4.404155 12.175173 2.421991 10.203769 29 C 9.283137 4.948122 10.949262 2.422092 8.983856 30 C 10.214343 5.202872 12.118759 2.791739 10.045956 31 C 11.476810 6.616591 13.395765 4.229655 11.165079 32 H 4.769649 4.230352 4.839217 5.697247 5.924818 33 H 3.245559 3.817832 6.101950 4.694150 3.888760 34 H 2.642639 4.446224 5.187802 5.973786 4.134748 35 H 6.321478 4.870486 5.692978 4.864242 6.511050 36 H 5.984264 5.798383 4.301788 6.375715 6.461947 37 H 6.875035 4.677476 5.930374 5.330670 7.535836 38 H 3.770728 5.622583 5.056352 5.623918 3.250713 39 H 4.679934 7.217287 3.372181 7.354280 4.237072 40 H 4.581958 8.525223 2.163095 9.987335 5.830073 41 H 5.641234 9.388981 2.141594 9.781059 5.299128 42 H 1.081186 6.863229 4.882278 8.275305 3.152559 43 H 7.558669 1.079931 9.797254 2.941658 8.489022 44 H 3.136003 8.552059 5.751029 8.775849 1.080514 45 H 9.163906 2.726657 11.317427 2.162043 9.695432 46 H 7.456981 4.031376 8.803721 2.146765 7.220634 47 H 10.970533 5.067835 13.169761 3.406303 11.140392 48 H 9.612501 5.890386 11.101022 3.406751 9.088306 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791393 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805407 6.152861 8.075666 7.531887 8.391886 33 H 5.793978 4.973975 6.893713 6.218382 7.075060 34 H 7.004473 6.441751 8.237026 7.763099 8.570166 35 H 6.184682 4.663385 7.125233 5.846796 6.979267 36 H 7.651400 6.350143 8.709224 7.585787 8.679486 37 H 6.461326 5.534649 7.555023 6.775430 7.690693 38 H 6.962729 5.268593 7.825780 6.358708 7.562008 39 H 8.745075 6.945768 9.631635 8.025413 9.311109 40 H 11.158244 10.231449 12.394070 11.563448 12.578614 41 H 11.162334 9.422298 12.094422 10.502077 11.793535 42 H 9.289261 8.602795 10.445427 9.838449 10.693795 43 H 2.915838 4.304322 4.246507 5.302450 5.276724 44 H 9.947894 8.450052 10.721570 9.342818 10.443842 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801111 0.000000 33 H 8.400757 3.328659 0.000000 34 H 9.948898 2.561725 1.782501 0.000000 35 H 8.227847 3.061641 4.270741 4.700123 0.000000 36 H 9.964109 2.502125 4.748381 4.521423 1.777446 37 H 9.003294 2.487969 4.909416 4.831386 1.774742 38 H 8.742573 4.038741 2.568722 3.507330 3.451259 39 H 10.468103 4.301943 4.513874 4.670642 3.444758 40 H 13.943651 4.520842 6.127501 4.696107 6.452395 41 H 12.943715 5.786628 6.577094 6.217062 5.484004 42 H 12.002940 4.678390 3.636196 2.534512 6.707329 43 H 6.618754 5.166373 4.632652 5.208064 5.933087 44 H 11.474883 6.864968 4.778420 5.186551 7.124945 45 H 4.587306 6.825587 5.997932 7.008188 6.640070 46 H 4.600529 5.593216 4.470798 5.942090 3.823055 47 H 2.674482 8.950899 7.788146 9.076912 8.139934 48 H 2.673191 8.068398 6.704272 8.303071 6.075151 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964522 4.801580 0.000000 39 H 3.097193 4.633675 2.389006 0.000000 40 H 4.973728 6.199900 5.988068 4.955817 0.000000 41 H 4.461139 6.230687 4.723857 2.501634 4.297755 42 H 6.204806 6.991369 4.582101 5.345898 4.213221 43 H 6.842567 5.654546 6.600945 8.272246 9.366261 44 H 7.148837 8.296946 3.767695 4.597794 6.605411 45 H 7.951001 6.661060 7.482516 9.248840 11.197186 46 H 5.534281 4.945488 4.347594 5.924000 9.469599 47 H 9.689416 8.460501 8.859925 10.691190 13.301839 48 H 7.841396 7.199186 6.451435 8.004085 11.903499 41 42 43 44 45 41 H 0.000000 42 H 6.127491 0.000000 43 H 10.431398 7.514593 0.000000 44 H 5.501821 4.169017 9.341512 0.000000 45 H 11.600511 9.311791 2.266663 10.393340 0.000000 46 H 8.400490 8.024952 4.774341 7.656872 4.295509 47 H 13.147524 11.272932 4.702313 11.668706 2.461121 48 H 10.446431 10.258272 6.322346 9.332803 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617292 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5912867207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2541 2081. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000824 -0.000003226 -0.000002004 2 9 0.000000534 -0.000002436 -0.000000105 3 9 -0.000000325 0.000001279 0.000000707 4 8 -0.000000339 0.000001459 0.000000709 5 7 0.000000014 -0.000001159 0.000003089 6 7 0.000000112 -0.000000181 -0.000001587 7 7 -0.000000187 0.000000298 0.000004064 8 7 -0.000000117 -0.000001288 0.000005340 9 7 -0.000000491 0.000002737 -0.000001240 10 6 -0.000000049 0.000000014 0.000000277 11 6 0.000000185 -0.000000420 -0.000001539 12 6 0.000000217 -0.000001393 0.000001479 13 6 -0.000000113 0.000000359 0.000000416 14 6 -0.000000050 0.000001024 -0.000002730 15 6 0.000000332 -0.000001040 -0.000001660 16 6 0.000000191 -0.000000846 0.000000182 17 6 -0.000000443 0.000001931 0.000000725 18 6 0.000000357 -0.000001189 -0.000001721 19 6 0.000000112 -0.000000617 0.000000295 20 6 -0.000000537 0.000002265 0.000000813 21 6 0.000000206 -0.000002024 0.000003957 22 6 0.000000681 -0.000002709 -0.000001936 23 6 -0.000000245 0.000000969 0.000000625 24 6 0.000000171 -0.000000313 -0.000001645 25 6 -0.000000350 0.000000056 0.000005246 26 6 0.000000401 -0.000001123 -0.000002057 27 6 -0.000000199 0.000001335 -0.000001135 28 6 0.000000213 -0.000000323 -0.000002065 29 6 -0.000000284 0.000002114 -0.000000952 30 6 -0.000000119 0.000001288 -0.000001448 31 6 -0.000000558 0.000002049 -0.000001209 32 1 0.000000416 -0.000001435 -0.000001897 33 1 0.000000203 -0.000001433 0.000001590 34 1 0.000000492 -0.000002592 0.000001045 35 1 -0.000000282 0.000002003 -0.000002397 36 1 -0.000000151 0.000001476 -0.000002673 37 1 0.000000106 0.000000662 -0.000004018 38 1 -0.000000433 0.000001533 0.000001898 39 1 -0.000000689 0.000002911 0.000000862 40 1 0.000000336 -0.000001603 0.000000139 41 1 -0.000000814 0.000003489 0.000001058 42 1 0.000000439 -0.000003150 0.000003480 43 1 0.000000928 -0.000003730 -0.000002102 44 1 -0.000000607 0.000001040 0.000006254 45 1 0.000000659 -0.000002387 -0.000002480 46 1 -0.000000383 0.000001958 -0.000000792 47 1 0.000000332 -0.000000999 -0.000002285 48 1 -0.000000697 0.000003366 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000048 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= -3.64D-12 DEPred=-7.43D-12 R= 4.90D-01 Trust test= 4.90D-01 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00143 0.00247 0.00304 0.00456 0.00582 Eigenvalues --- 0.00826 0.00937 0.01261 0.01435 0.01486 Eigenvalues --- 0.01556 0.01816 0.01949 0.02089 0.02103 Eigenvalues --- 0.02149 0.02152 0.02184 0.02187 0.02192 Eigenvalues --- 0.02200 0.02200 0.02211 0.02217 0.02238 Eigenvalues --- 0.02265 0.02272 0.02282 0.02302 0.02312 Eigenvalues --- 0.02467 0.02505 0.02643 0.02815 0.04048 Eigenvalues --- 0.04887 0.05133 0.05256 0.05636 0.05671 Eigenvalues --- 0.05713 0.05828 0.06696 0.07001 0.07180 Eigenvalues --- 0.07742 0.08435 0.08645 0.09221 0.12444 Eigenvalues --- 0.14025 0.15011 0.15714 0.15953 0.15975 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16034 0.16040 0.16089 0.16275 0.17225 Eigenvalues --- 0.17439 0.19594 0.20372 0.20719 0.22089 Eigenvalues --- 0.22448 0.22745 0.23238 0.23768 0.24044 Eigenvalues --- 0.24278 0.24392 0.24888 0.24989 0.25010 Eigenvalues --- 0.25324 0.25841 0.25978 0.26824 0.27756 Eigenvalues --- 0.28386 0.28909 0.29559 0.30646 0.31511 Eigenvalues --- 0.32588 0.33672 0.33930 0.34113 0.34554 Eigenvalues --- 0.34569 0.34608 0.34757 0.34930 0.35101 Eigenvalues --- 0.35476 0.35488 0.35546 0.35610 0.35655 Eigenvalues --- 0.35677 0.35731 0.35896 0.36136 0.36364 Eigenvalues --- 0.37021 0.39538 0.40510 0.42069 0.42458 Eigenvalues --- 0.42894 0.43392 0.44269 0.45947 0.46065 Eigenvalues --- 0.46653 0.46812 0.47319 0.47541 0.47680 Eigenvalues --- 0.48032 0.49090 0.49477 0.50086 0.52471 Eigenvalues --- 0.52887 0.53290 0.54955 0.56625 0.60330 Eigenvalues --- 0.63742 0.65526 1.29733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.03406882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43217831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07691 0.00000 0.00000 0.00000 0.00000 2.07691 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12665 0.00000 0.00000 -0.00000 -0.00000 3.12665 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 0.00000 -0.00002 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00001 -0.00001 -1.01977 D11 1.05771 -0.00000 0.00000 -0.00001 -0.00001 1.05769 D12 3.12697 0.00000 0.00000 -0.00001 -0.00001 3.12695 D13 1.96671 -0.00000 0.00000 -0.00003 -0.00003 1.96668 D14 -2.23901 -0.00000 0.00000 -0.00003 -0.00003 -2.23905 D15 -0.16975 -0.00000 0.00000 -0.00003 -0.00003 -0.16978 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00002 0.00002 -3.01909 D19 0.12975 0.00000 0.00000 0.00002 0.00002 0.12977 D20 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00001 0.00001 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20722 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16423 0.00000 0.00000 -0.00001 -0.00001 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18183 -0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20573 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86191 0.00000 0.00000 0.00000 0.00000 1.86191 D64 -1.28324 -0.00000 0.00000 -0.00000 -0.00000 -1.28324 D65 -2.25643 0.00000 0.00000 0.00000 0.00000 -2.25642 D66 0.88161 -0.00000 0.00000 -0.00000 -0.00000 0.88161 D67 -0.17298 -0.00000 0.00000 0.00000 0.00000 -0.17298 D68 2.96506 -0.00000 0.00000 -0.00000 -0.00000 2.96505 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95742 0.00000 0.00000 0.00002 0.00002 -2.95741 D90 0.18423 0.00000 0.00000 0.00001 0.00001 0.18425 D91 0.19226 0.00000 0.00000 0.00002 0.00002 0.19228 D92 -2.94927 -0.00000 0.00000 0.00002 0.00002 -2.94925 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02097 -0.00000 0.00000 -0.00000 -0.00000 0.02097 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12444 -0.00000 0.00000 -0.00000 -0.00000 3.12444 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.141070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758489 -1.549784 2.613167 2 9 0 -3.555804 -0.925755 1.739895 3 9 0 -6.938352 -0.987077 -1.492542 4 8 0 -0.783349 0.307699 -1.220971 5 7 0 -2.204881 2.004753 0.785035 6 7 0 1.569471 -1.036497 0.238559 7 7 0 -1.995493 2.742859 -0.324629 8 7 0 -3.831070 3.466068 0.764832 9 7 0 8.697596 0.778813 -1.731836 10 6 0 -1.506802 -0.179102 -0.116110 11 6 0 -0.867425 -1.537314 0.291565 12 6 0 -1.388667 0.834281 1.047746 13 6 0 -2.976214 -0.397399 -0.489819 14 6 0 -0.783731 -2.490958 -0.902916 15 6 0 0.499033 -1.348829 0.899842 16 6 0 -3.934694 -0.765120 0.452725 17 6 0 -3.419991 -0.236728 -1.803079 18 6 0 2.669535 -0.932283 1.066367 19 6 0 -5.270004 -0.969411 0.152039 20 6 0 -4.751630 -0.432652 -2.158573 21 6 0 -3.307946 2.438374 1.413153 22 6 0 2.416831 -1.173179 2.389467 23 6 0 -5.651477 -0.795735 -1.169768 24 6 0 3.974363 -0.574136 0.479072 25 6 0 -2.994495 3.608075 -0.292281 26 6 0 5.158485 -0.666201 1.222910 27 6 0 4.034961 -0.132507 -0.848996 28 6 0 6.375844 -0.317083 0.660332 29 6 0 5.247843 0.217623 -1.423005 30 6 0 6.421629 0.126979 -0.666849 31 6 0 7.682344 0.488023 -1.256633 32 1 0 -1.519062 -1.968837 1.058470 33 1 0 -0.344495 1.144800 1.133285 34 1 0 -1.720151 0.407391 1.994160 35 1 0 -0.125943 -2.073327 -1.665856 36 1 0 -1.773981 -2.651248 -1.335263 37 1 0 -0.383431 -3.454997 -0.582159 38 1 0 -1.027221 1.242312 -1.341122 39 1 0 -2.694797 0.040859 -2.558926 40 1 0 -5.980314 -1.250614 0.919234 41 1 0 -5.092955 -0.308945 -3.179125 42 1 0 -3.676148 1.985244 2.323134 43 1 0 3.096215 -1.142924 3.228379 44 1 0 -3.115919 4.364859 -1.053888 45 1 0 5.135655 -1.024224 2.246344 46 1 0 3.118238 -0.065345 -1.422712 47 1 0 7.289928 -0.391539 1.238407 48 1 0 5.291581 0.561552 -2.450280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445800 0.000000 3 F 8.741559 4.679107 0.000000 4 O 4.530797 4.239651 6.295574 0.000000 5 N 4.975777 3.365208 6.045176 2.987441 0.000000 6 N 2.561234 5.341789 8.682292 3.077800 4.877865 7 N 5.885733 4.489494 6.301452 2.864040 1.349073 8 N 7.045507 4.507176 5.880599 4.817396 2.186399 9 N 9.345097 12.849291 15.737169 9.506380 11.256179 10 C 3.802535 2.863678 5.661195 1.407507 2.463453 11 C 2.834359 3.114329 6.351532 2.387238 3.818185 12 C 3.569957 2.876331 6.369412 2.406403 1.450939 13 C 4.990443 2.363621 4.129371 2.416693 2.826755 14 C 3.953112 4.137475 6.363071 2.816672 5.008020 15 C 1.744472 4.162497 7.821066 2.981013 4.309390 16 C 5.225819 1.351358 3.585427 3.726013 3.282511 17 C 6.219891 3.611906 3.610862 2.754475 3.633052 18 C 2.534954 6.261671 9.942962 4.323410 5.697829 19 C 6.537332 2.337022 2.342722 4.862739 4.317559 20 C 7.374205 4.107456 2.352176 4.144210 4.592571 21 C 5.820767 3.389035 5.775519 4.225159 1.341385 22 C 1.715217 6.012947 10.130354 5.046723 5.833838 23 C 7.481100 3.588160 1.340464 4.991879 4.852114 24 C 3.980967 7.643084 11.097078 5.128704 6.702785 25 C 7.009282 5.000042 6.173335 4.079719 2.086802 26 C 4.698245 8.733469 12.402021 6.498187 7.845055 27 C 4.972979 8.059238 11.025336 4.852655 6.795113 28 C 6.073532 10.008675 13.503762 7.428573 8.890181 29 C 6.290367 9.424195 12.245794 6.035247 7.975736 30 C 6.755826 10.317452 13.431752 7.228514 8.947104 31 C 8.189492 11.716395 14.696814 8.467689 10.209118 32 H 2.789252 2.387609 6.069615 3.304503 4.041600 33 H 3.266100 3.868809 7.410723 2.536898 2.078901 34 H 3.218286 2.282882 6.428939 3.350314 2.061191 35 H 4.400722 4.967897 6.900644 2.509859 5.192262 36 H 4.818375 3.950799 5.428160 3.122464 5.134168 37 H 3.891520 4.674714 7.063032 3.837434 5.915722 38 H 5.159551 4.537280 6.319380 0.973350 2.547301 39 H 6.419181 4.489492 4.494617 2.348396 3.908834 40 H 6.954881 2.580168 2.608439 5.832431 4.986915 41 H 8.326448 5.190380 2.590350 4.773607 5.422983 42 H 5.678604 2.971290 5.834042 4.872691 2.128557 43 H 2.451322 6.819978 11.090713 6.078819 6.631697 44 H 7.965007 5.999110 6.591405 4.682877 3.127576 45 H 4.423839 8.706758 12.639711 6.987911 8.074254 46 H 4.905129 7.435403 10.098983 3.924569 6.123319 47 H 6.774303 10.870454 14.500231 8.468487 9.803017 48 H 7.116542 9.901812 12.364739 6.203259 8.291383 6 7 8 9 10 6 N 0.000000 7 N 5.225866 0.000000 8 N 7.050950 2.253730 0.000000 9 N 7.614984 10.962658 13.054584 0.000000 10 C 3.213156 2.969875 4.411978 10.375833 0.000000 11 C 2.488390 4.469017 5.834467 10.047299 1.555552 12 C 3.592378 2.427822 3.601621 10.462403 1.547728 13 C 4.647820 3.293983 4.151061 11.798472 1.531824 14 C 2.992654 5.403298 6.895928 10.063502 2.546876 15 C 1.296412 4.946100 6.476979 8.869556 2.534521 16 C 5.515011 4.082976 4.243949 12.912428 2.561572 17 C 5.450013 3.618418 4.524804 12.160276 2.551368 18 C 1.380676 6.099510 7.854570 6.862603 4.405374 19 C 6.840350 4.972985 4.703140 14.202081 3.854631 20 C 6.787281 4.587321 4.959208 13.510420 3.842506 21 C 6.102753 2.198893 1.322927 12.521108 3.526180 22 C 2.315838 6.493864 7.949737 7.761664 4.760357 23 C 7.360940 5.157725 5.021905 14.446142 4.320736 24 C 2.460718 6.876596 8.793730 5.387719 5.527519 25 C 6.533270 1.321987 1.355548 12.115363 4.072711 26 C 3.739932 8.074402 9.904422 4.831552 6.815886 27 C 2.842291 6.701423 8.799354 4.832192 5.590209 28 C 4.878184 8.967312 10.885965 3.509129 7.921995 29 C 4.226587 7.749140 9.887653 3.508719 6.891342 30 C 5.071181 8.820878 10.877364 2.595980 7.953428 31 C 6.475105 9.980654 12.062909 1.158064 9.283655 32 H 3.328745 4.933562 5.913527 10.941457 2.140780 33 H 3.036751 2.721231 4.204789 9.492222 2.159783 34 H 3.998570 3.302576 3.914426 11.070252 2.200621 35 H 2.752497 5.337580 7.093737 9.273290 2.810084 36 H 4.032742 5.492435 6.787015 11.026175 2.769337 37 H 3.215050 6.409250 7.848678 10.085235 3.494375 38 H 3.798838 2.054860 4.152313 9.743694 1.936768 39 H 5.212542 3.575181 4.906174 11.446191 2.725264 40 H 7.583430 5.777008 5.185575 15.052833 4.715123 41 H 7.523152 5.201531 5.603381 13.908888 4.717988 42 H 6.402569 3.226334 2.155260 13.076995 3.916678 43 H 3.358764 7.324525 8.677508 7.724783 5.770817 44 H 7.266219 2.101917 2.151048 12.364403 4.910831 45 H 4.092557 8.464874 10.137049 5.635982 7.100539 46 H 2.470149 5.936500 8.096240 5.651319 4.807405 47 H 5.842884 9.924040 11.780577 3.489069 8.902938 48 H 4.861864 7.897971 10.099303 3.487736 7.225990 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521301 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489956 0.000000 16 C 3.167080 3.065026 1.393661 3.839902 4.494282 17 C 3.548894 3.660675 1.395495 3.583534 4.888896 18 C 3.671030 4.426071 5.880671 4.269963 2.216375 19 C 4.441248 4.372685 2.449622 4.853316 5.829662 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797937 2.527897 3.431174 6.002845 5.394394 22 C 3.914093 4.506876 6.162553 4.777020 2.434704 23 C 5.056934 5.074038 2.788912 5.161389 6.512908 24 C 4.940221 5.573969 7.020008 5.312585 3.585403 25 C 5.598244 3.473944 4.010384 6.516023 6.180355 26 C 6.159370 6.719177 8.317393 6.569537 4.720259 27 C 5.225682 5.826496 7.025366 5.365165 4.128034 28 C 7.354583 7.858967 9.422860 7.643886 5.971497 29 C 6.589086 7.108316 8.299651 6.632254 5.513673 30 C 7.537820 8.027505 9.414126 7.669846 6.301561 31 C 8.921741 9.365539 10.722726 8.981864 7.721682 32 H 1.094982 2.806170 2.643844 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642768 34 H 2.721737 1.089870 2.897505 4.203613 3.034241 35 H 2.160695 4.172805 3.509394 1.090494 2.738303 36 H 2.170084 4.239825 2.690721 1.092343 3.443630 37 H 2.162210 4.697340 4.009983 1.092015 2.722318 38 H 3.227619 2.450270 2.685506 3.766778 3.750385 39 H 3.735669 3.917088 2.133652 3.578357 4.908652 40 H 5.159244 5.044454 3.426079 5.644746 6.480120 41 H 5.604435 5.735430 3.423563 5.339637 6.999262 42 H 4.942126 2.860751 3.752279 6.229756 5.529370 43 H 4.948824 5.364576 7.159274 5.825699 3.494257 44 H 6.457678 4.457044 4.797581 7.243212 7.037838 45 H 6.334144 6.888937 8.583817 6.863547 4.839080 46 H 4.581587 5.217728 6.174374 4.623759 3.728515 47 H 8.291665 8.766812 10.410594 8.612595 6.866387 48 H 7.060900 7.545614 8.550991 6.972917 6.151536 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767558 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402588 4.184838 6.871089 4.129537 4.804606 22 C 6.652770 7.247266 1.368387 8.008435 8.521730 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911407 7.745872 1.475047 9.258591 9.117025 25 C 4.534737 4.152839 7.385256 5.131154 4.785191 26 C 9.126274 9.106663 2.508023 10.487711 10.473746 27 C 8.100005 7.516478 2.484481 9.396002 8.888716 28 C 10.322356 10.101150 3.778897 11.675173 11.479559 29 C 9.423541 8.688051 3.763898 10.701164 10.047556 30 C 10.454794 9.913666 4.266648 11.771445 11.286281 31 C 11.808804 11.139377 5.704547 13.109988 12.500594 32 H 2.766070 3.847362 4.314956 3.986231 4.812351 33 H 4.123165 4.470965 3.661028 5.449163 5.722545 34 H 2.941939 4.209914 4.682400 4.229710 5.209677 35 H 4.550426 3.773948 4.072065 5.566393 4.932704 36 H 3.379802 2.959410 5.335495 4.154854 3.803472 37 H 4.573608 4.590054 4.289793 5.531345 5.540831 38 H 3.962457 2.850668 4.918422 5.012230 4.164727 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839270 2.167378 8.869555 3.400619 1.083205 42 H 3.336132 4.693443 7.096416 3.998002 5.204669 43 H 7.568400 8.282373 2.213757 8.915581 9.545282 44 H 5.408970 4.672081 8.125679 5.877821 5.187677 45 H 9.249618 9.498266 2.735425 10.614464 10.840279 46 H 7.331493 6.551525 2.673655 8.582527 7.912726 47 H 11.258285 11.134494 4.655108 12.620064 12.511606 48 H 9.762769 8.771979 4.633949 10.984671 10.096516 21 22 23 24 25 21 C 0.000000 22 C 6.838828 0.000000 23 C 4.756372 8.826562 0.000000 24 C 7.935978 2.536606 9.768550 0.000000 25 C 2.091641 7.702896 5.217575 8.163997 0.000000 26 C 9.019703 3.022342 11.072351 1.401398 9.329326 27 C 8.102163 3.766827 9.714414 1.400883 7.982176 28 C 10.096290 4.404156 12.175172 2.421991 10.203802 29 C 9.283160 4.948121 10.949255 2.422092 8.983865 30 C 10.214381 5.202872 12.118754 2.791739 10.045980 31 C 11.476851 6.616591 13.395759 4.229654 11.165106 32 H 4.769635 4.230352 4.839222 5.697246 5.924811 33 H 3.245567 3.817845 6.101950 4.694174 3.888761 34 H 2.642641 4.446245 5.187801 5.973808 4.134748 35 H 6.321462 4.870483 5.692966 4.864237 6.511039 36 H 5.984237 5.798380 4.301777 6.375710 6.461934 37 H 6.875019 4.677470 5.930368 5.330661 7.535826 38 H 3.770717 5.622578 5.056356 5.623916 3.250703 39 H 4.679898 7.217286 3.372181 7.354274 4.237043 40 H 4.581936 8.525234 2.163095 9.987340 5.830073 41 H 5.641191 9.388983 2.141594 9.781053 5.299099 42 H 1.081186 6.863266 4.882226 8.275343 3.152559 43 H 7.558705 1.079931 9.797262 2.941658 8.489039 44 H 3.136003 8.552068 5.751018 8.775860 1.080514 45 H 9.163961 2.726660 11.317430 2.162043 9.695470 46 H 7.456981 4.031374 8.803712 2.146765 7.220622 47 H 10.970591 5.067837 13.169762 3.406303 11.140433 48 H 9.612515 5.890385 11.101011 3.406751 9.088307 26 27 28 29 30 26 C 0.000000 27 C 2.416595 0.000000 28 C 1.385763 2.791393 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805405 6.152862 8.075664 7.531887 8.391885 33 H 5.794010 4.973991 6.893747 6.218402 7.075088 34 H 7.004504 6.441766 8.237057 7.763117 8.570192 35 H 6.184671 4.663386 7.125221 5.846794 6.979259 36 H 7.651389 6.350144 8.709213 7.585785 8.679479 37 H 6.461308 5.534648 7.555004 6.775427 7.690681 38 H 6.962733 5.268587 7.825785 6.358705 7.562009 39 H 8.745071 6.945759 9.631629 8.025403 9.311101 40 H 11.158253 10.231448 12.394077 11.563447 12.578617 41 H 11.162328 9.422287 12.094414 10.502063 11.793524 42 H 9.289316 8.602818 10.445485 9.838478 10.693841 43 H 2.915841 4.304320 4.246510 5.302449 5.276725 44 H 9.947921 8.450051 10.721599 9.342822 10.443861 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400786 3.328655 0.000000 34 H 9.948924 2.561721 1.782501 0.000000 35 H 8.227839 3.061641 4.270749 4.700126 0.000000 36 H 9.964101 2.502124 4.748384 4.521420 1.777446 37 H 9.003280 2.487969 4.909420 4.831386 1.774742 38 H 8.742575 4.038741 2.568719 3.507329 3.451263 39 H 10.468094 4.301952 4.513871 4.670640 3.444760 40 H 13.943654 4.520841 6.127502 4.696108 6.452380 41 H 12.943701 5.786637 6.577091 6.217059 5.483998 42 H 12.002989 4.678371 3.636207 2.534515 6.707309 43 H 6.618754 5.166374 4.632665 5.208086 5.933084 44 H 11.474905 6.864963 4.778419 5.186551 7.124935 45 H 4.587306 6.825584 5.997967 7.008224 6.640055 46 H 4.600529 5.593218 4.470804 5.942096 3.823064 47 H 2.674481 8.950896 7.788183 9.076947 8.139920 48 H 2.673190 8.068399 6.704287 8.303085 6.075153 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801583 0.000000 39 H 3.097207 4.633684 2.389005 0.000000 40 H 4.973707 6.199886 5.988073 4.955817 0.000000 41 H 4.461143 6.230690 4.723859 2.501634 4.297754 42 H 6.204770 6.991347 4.582088 5.345858 4.213181 43 H 6.842564 5.654539 6.600941 8.272246 9.366275 44 H 7.148826 8.296937 3.767686 4.597767 6.605415 45 H 7.950987 6.661036 7.482523 9.248838 11.197197 46 H 5.534289 4.945499 4.347580 5.923988 9.469594 47 H 9.689402 8.460477 8.859933 10.691185 13.301849 48 H 7.841398 7.199188 6.451429 8.004072 11.903495 41 42 43 44 45 41 H 0.000000 42 H 6.127438 0.000000 43 H 10.431401 7.514639 0.000000 44 H 5.501795 4.169017 9.341525 0.000000 45 H 11.600509 9.311856 2.266670 10.393373 0.000000 46 H 8.400477 8.024958 4.774338 7.656855 4.295509 47 H 13.147517 11.273000 4.702318 11.668743 2.461122 48 H 10.446415 10.258292 6.322344 9.332797 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617291 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5915126315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2084. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000698 -0.000002976 -0.000001888 2 9 0.000000471 -0.000002375 -0.000000059 3 9 -0.000000352 0.000001288 0.000000697 4 8 -0.000000422 0.000001302 0.000000632 5 7 -0.000000122 -0.000001135 0.000003190 6 7 0.000000152 -0.000000289 -0.000001459 7 7 -0.000000418 -0.000000023 0.000003595 8 7 0.000000104 -0.000001238 0.000005359 9 7 -0.000000580 0.000002749 -0.000001158 10 6 0.000000179 -0.000000106 0.000000302 11 6 0.000000066 -0.000000318 -0.000001555 12 6 0.000000303 -0.000001449 0.000001447 13 6 -0.000000208 0.000000341 0.000000426 14 6 -0.000000066 0.000000967 -0.000002796 15 6 0.000000454 -0.000001182 -0.000001853 16 6 0.000000329 -0.000000897 0.000000238 17 6 -0.000000522 0.000001941 0.000000667 18 6 0.000000316 -0.000000923 -0.000001671 19 6 -0.000000038 -0.000000581 0.000000159 20 6 -0.000000468 0.000002259 0.000000806 21 6 0.000000249 -0.000001814 0.000003983 22 6 0.000000825 -0.000002955 -0.000002033 23 6 -0.000000198 0.000000991 0.000000702 24 6 0.000000204 -0.000000335 -0.000001613 25 6 -0.000000386 0.000000262 0.000005627 26 6 0.000000266 -0.000001117 -0.000002101 27 6 -0.000000273 0.000001276 -0.000001080 28 6 0.000000091 -0.000000394 -0.000001662 29 6 -0.000000603 0.000002044 -0.000001103 30 6 -0.000000248 0.000001269 -0.000001370 31 6 0.000000038 0.000002203 -0.000001551 32 1 0.000000446 -0.000001455 -0.000001921 33 1 0.000000212 -0.000001390 0.000001648 34 1 0.000000428 -0.000002626 0.000001042 35 1 -0.000000278 0.000002020 -0.000002387 36 1 -0.000000148 0.000001461 -0.000002668 37 1 0.000000126 0.000000668 -0.000004033 38 1 -0.000000427 0.000001587 0.000001894 39 1 -0.000000632 0.000002884 0.000000868 40 1 0.000000366 -0.000001587 0.000000174 41 1 -0.000000815 0.000003476 0.000001070 42 1 0.000000458 -0.000003120 0.000003487 43 1 0.000000942 -0.000003715 -0.000002133 44 1 -0.000000591 0.000000997 0.000006270 45 1 0.000000658 -0.000002328 -0.000002487 46 1 -0.000000330 0.000001911 -0.000000799 47 1 0.000000399 -0.000000926 -0.000002262 48 1 -0.000000654 0.000003358 -0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000906 RMS 0.000000141 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= 1.50D-11 DEPred=-1.14D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00107 0.00261 0.00391 0.00455 0.00571 Eigenvalues --- 0.00819 0.00938 0.01278 0.01468 0.01481 Eigenvalues --- 0.01554 0.01820 0.01950 0.02090 0.02103 Eigenvalues --- 0.02149 0.02153 0.02186 0.02188 0.02193 Eigenvalues --- 0.02200 0.02203 0.02211 0.02218 0.02238 Eigenvalues --- 0.02264 0.02272 0.02282 0.02302 0.02307 Eigenvalues --- 0.02468 0.02505 0.02712 0.02819 0.04047 Eigenvalues --- 0.04882 0.05106 0.05274 0.05639 0.05672 Eigenvalues --- 0.05716 0.05826 0.06725 0.07050 0.07090 Eigenvalues --- 0.07742 0.08488 0.08599 0.09223 0.12370 Eigenvalues --- 0.14039 0.14891 0.15586 0.15958 0.15978 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16032 0.16039 0.16091 0.16281 0.17214 Eigenvalues --- 0.17639 0.19618 0.20319 0.20395 0.22097 Eigenvalues --- 0.22450 0.22753 0.23193 0.23766 0.24070 Eigenvalues --- 0.24266 0.24521 0.24903 0.24996 0.25074 Eigenvalues --- 0.25420 0.25860 0.25979 0.26951 0.27811 Eigenvalues --- 0.28291 0.28871 0.29585 0.30680 0.31522 Eigenvalues --- 0.32598 0.33622 0.33965 0.34116 0.34554 Eigenvalues --- 0.34566 0.34618 0.34769 0.34928 0.35148 Eigenvalues --- 0.35477 0.35487 0.35546 0.35616 0.35649 Eigenvalues --- 0.35680 0.35742 0.35899 0.36133 0.36391 Eigenvalues --- 0.37152 0.39774 0.40661 0.42092 0.42377 Eigenvalues --- 0.42782 0.43345 0.44192 0.45956 0.46065 Eigenvalues --- 0.46632 0.46755 0.47331 0.47526 0.47660 Eigenvalues --- 0.48062 0.49207 0.49471 0.50258 0.52421 Eigenvalues --- 0.52896 0.53294 0.54966 0.56588 0.60215 Eigenvalues --- 0.63691 0.65672 1.29674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.32715444D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06612721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84888 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61520 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92740 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13966 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07691 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13858 0.00000 0.00000 0.00001 0.00001 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12665 -0.00000 0.00000 0.00001 0.00001 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02897 0.00000 0.00000 0.00001 0.00001 3.02897 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01397 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05769 0.00000 0.00000 0.00001 0.00001 1.05770 D12 3.12695 -0.00000 0.00000 0.00001 0.00001 3.12696 D13 1.96668 0.00000 0.00000 0.00001 0.00001 1.96669 D14 -2.23905 0.00000 0.00000 0.00001 0.00001 -2.23903 D15 -0.16978 0.00000 0.00000 0.00001 0.00001 -0.16977 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01909 -0.00000 0.00000 -0.00001 -0.00001 -3.01910 D19 0.12977 -0.00000 0.00000 -0.00000 -0.00000 0.12977 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13331 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 -0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16423 -0.00000 0.00000 0.00001 0.00001 1.16424 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00001 0.00001 -0.91593 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29038 D40 -0.79005 0.00000 0.00000 0.00001 0.00001 -0.79005 D41 -2.90138 0.00000 0.00000 0.00001 0.00001 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94503 D43 1.25773 -0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 0.00000 0.00001 0.00001 -0.85360 D45 -0.83217 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00001 0.00001 -2.91259 D47 1.25926 0.00000 0.00000 0.00001 0.00001 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18182 -0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 -0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93699 D53 2.20573 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86191 -0.00000 0.00000 -0.00002 -0.00002 1.86189 D64 -1.28324 -0.00000 0.00000 -0.00000 -0.00000 -1.28325 D65 -2.25642 -0.00000 0.00000 -0.00002 -0.00002 -2.25644 D66 0.88161 0.00000 0.00000 -0.00000 -0.00000 0.88160 D67 -0.17298 -0.00000 0.00000 -0.00002 -0.00002 -0.17299 D68 2.96505 0.00000 0.00000 -0.00000 -0.00000 2.96505 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00001 -0.00001 0.00513 D86 -3.12670 0.00000 0.00000 -0.00001 -0.00001 -3.12671 D87 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00001 -0.00001 0.00709 D89 -2.95741 -0.00000 0.00000 -0.00014 -0.00014 -2.95754 D90 0.18425 -0.00000 0.00000 -0.00014 -0.00014 0.18411 D91 0.19228 -0.00000 0.00000 -0.00014 -0.00014 0.19214 D92 -2.94925 -0.00000 0.00000 -0.00014 -0.00014 -2.94939 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02097 0.00000 0.00000 -0.00001 -0.00001 0.02095 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00001 -0.00001 -3.12070 D105 3.13523 -0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12444 0.00000 0.00000 0.00001 0.00001 3.12445 D112 -0.01062 0.00000 0.00000 0.00001 0.00001 -0.01061 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000544 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-1.009094D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758474 -1.549810 2.613143 2 9 0 -3.555801 -0.925758 1.739887 3 9 0 -6.938362 -0.987039 -1.492537 4 8 0 -0.783354 0.307705 -1.220981 5 7 0 -2.204865 2.004738 0.785063 6 7 0 1.569469 -1.036513 0.238541 7 7 0 -1.995496 2.742854 -0.324598 8 7 0 -3.831042 3.466069 0.764911 9 7 0 8.697596 0.778825 -1.731820 10 6 0 -1.506802 -0.179107 -0.116122 11 6 0 -0.867428 -1.537327 0.291531 12 6 0 -1.388653 0.834260 1.047747 13 6 0 -2.976217 -0.397392 -0.489826 14 6 0 -0.783730 -2.490951 -0.902966 15 6 0 0.499028 -1.348852 0.899817 16 6 0 -3.934696 -0.765113 0.452720 17 6 0 -3.419998 -0.236711 -1.803083 18 6 0 2.669527 -0.932295 1.066356 19 6 0 -5.270007 -0.969394 0.152038 20 6 0 -4.751640 -0.432625 -2.158573 21 6 0 -3.307914 2.438362 1.413209 22 6 0 2.416816 -1.173200 2.389453 23 6 0 -5.651485 -0.795708 -1.169767 24 6 0 3.974358 -0.574141 0.479069 25 6 0 -2.994488 3.608080 -0.292218 26 6 0 5.158457 -0.666045 1.222962 27 6 0 4.034981 -0.132667 -0.849050 28 6 0 6.375817 -0.316925 0.660389 29 6 0 5.247864 0.217464 -1.423055 30 6 0 6.421627 0.126980 -0.666844 31 6 0 7.682343 0.488030 -1.256622 32 1 0 -1.519068 -1.968862 1.058426 33 1 0 -0.344478 1.144775 1.133276 34 1 0 -1.720126 0.407358 1.994160 35 1 0 -0.125939 -2.073308 -1.665896 36 1 0 -1.773979 -2.651233 -1.335320 37 1 0 -0.383432 -3.454996 -0.582223 38 1 0 -1.027229 1.242318 -1.341122 39 1 0 -2.694805 0.040875 -2.558932 40 1 0 -5.980317 -1.250597 0.919234 41 1 0 -5.092968 -0.308910 -3.179123 42 1 0 -3.676098 1.985227 2.323194 43 1 0 3.096193 -1.142954 3.228371 44 1 0 -3.115921 4.364872 -1.053815 45 1 0 5.135610 -1.023937 2.246443 46 1 0 3.118275 -0.065625 -1.422807 47 1 0 7.289882 -0.391254 1.238510 48 1 0 5.291621 0.561272 -2.450370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445783 0.000000 3 F 8.741545 4.679107 0.000000 4 O 4.530795 4.239650 6.295572 0.000000 5 N 4.975748 3.365193 6.045179 2.987445 0.000000 6 N 2.561234 5.341788 8.682296 3.077808 4.877857 7 N 5.885715 4.489473 6.301437 2.864043 1.349073 8 N 7.045471 4.507159 5.880619 4.817409 2.186400 9 N 9.345101 12.849284 15.737177 9.506384 11.256164 10 C 3.802524 2.863679 5.661194 1.407507 2.463455 11 C 2.834360 3.114338 6.351532 2.387238 3.818186 12 C 3.569932 2.876326 6.369415 2.406402 1.450939 13 C 4.990431 2.363622 4.129371 2.416692 2.826757 14 C 3.953120 4.137497 6.363085 2.816667 5.008023 15 C 1.744472 4.162495 7.821064 2.981018 4.309383 16 C 5.225803 1.351358 3.585427 3.726012 3.282505 17 C 6.219880 3.611906 3.610861 2.754473 3.633063 18 C 2.534955 6.261661 9.942961 4.323413 5.697806 19 C 6.537317 2.337022 2.342722 4.862738 4.317555 20 C 7.374193 4.107457 2.352176 4.144208 4.592580 21 C 5.820727 3.389022 5.775542 4.225169 1.341385 22 C 1.715217 6.012929 10.130344 5.046722 5.833806 23 C 7.481086 3.588160 1.340463 4.991877 4.852117 24 C 3.980968 7.643074 11.097079 5.128707 6.702764 25 C 7.009257 5.000021 6.173332 4.079729 2.086802 26 C 4.698244 8.733439 12.402017 6.498167 7.844958 27 C 4.972984 8.059253 11.025348 4.852691 6.795182 28 C 6.073532 10.008648 13.503759 7.428556 8.890094 29 C 6.290372 9.424207 12.245806 6.035277 7.975795 30 C 6.755830 10.317445 13.431758 7.228518 8.947087 31 C 8.189496 11.716388 14.696820 8.467693 10.209103 32 H 2.789255 2.387622 6.069608 3.304502 4.041602 33 H 3.266083 3.868808 7.410724 2.536892 2.078901 34 H 3.218246 2.282884 6.428950 3.350313 2.061191 35 H 4.400728 4.967915 6.900663 2.509854 5.192263 36 H 4.818382 3.950829 5.428178 3.122455 5.134175 37 H 3.891535 4.674737 7.063044 3.837430 5.915724 38 H 5.159547 4.537274 6.319372 0.973350 2.547308 39 H 6.419172 4.489492 4.494617 2.348394 3.908849 40 H 6.954866 2.580168 2.608438 5.832430 4.986907 41 H 8.326437 5.190380 2.590350 4.773605 5.422995 42 H 5.678555 2.971288 5.834084 4.872702 2.128557 43 H 2.451320 6.819955 11.090698 6.078818 6.631662 44 H 7.964985 5.999087 6.591395 4.682886 3.127576 45 H 4.423836 8.706713 12.639705 6.987877 8.074099 46 H 4.905136 7.435439 10.099001 3.924643 6.123473 47 H 6.774301 10.870415 14.500225 8.468458 9.802888 48 H 7.116548 9.901838 12.364757 6.203307 8.291498 6 7 8 9 10 6 N 0.000000 7 N 5.225870 0.000000 8 N 7.050945 2.253730 0.000000 9 N 7.614984 10.962660 13.054567 0.000000 10 C 3.213156 2.969873 4.411986 10.375831 0.000000 11 C 2.488390 4.469016 5.834473 10.047298 1.555552 12 C 3.592366 2.427822 3.601621 10.462385 1.547729 13 C 4.647823 3.293974 4.151075 11.798473 1.531824 14 C 2.992653 5.403296 6.895942 10.063498 2.546876 15 C 1.296412 4.946100 6.476973 8.869557 2.534520 16 C 5.515012 4.082959 4.243949 12.912427 2.561572 17 C 5.450017 3.618416 4.524835 12.160283 2.551367 18 C 1.380676 6.099501 7.854545 6.862605 4.405369 19 C 6.840352 4.972966 4.703144 14.202082 3.854631 20 C 6.787286 4.587315 4.959241 13.510429 3.842505 21 C 6.102742 2.198893 1.322927 12.521084 3.526188 22 C 2.315838 6.493847 7.949697 7.761669 4.760347 23 C 7.360943 5.157711 5.021925 14.446148 4.320736 24 C 2.460718 6.876590 8.793706 5.387720 5.527514 25 C 6.533273 1.321987 1.355548 12.115361 4.072715 26 C 3.739943 8.074317 9.904306 4.831552 6.815859 27 C 2.842278 6.701516 8.799436 4.832192 5.590232 28 C 4.878191 8.967237 10.885859 3.509130 7.921972 29 C 4.226577 7.749224 9.887728 3.508720 6.891361 30 C 5.071181 8.820878 10.877346 2.595980 7.953425 31 C 6.475105 9.980655 12.062891 1.158064 9.283653 32 H 3.328745 4.933560 5.913531 10.941457 2.140780 33 H 3.036735 2.721234 4.204786 9.492197 2.159782 34 H 3.998549 3.302576 3.914426 11.070223 2.200623 35 H 2.752495 5.337578 7.093751 9.273283 2.810085 36 H 4.032741 5.492431 6.787036 11.026169 2.769338 37 H 3.215048 6.409248 7.848689 10.085231 3.494375 38 H 3.798848 2.054865 4.152326 9.743700 1.936767 39 H 5.212547 3.575188 4.906212 11.446200 2.725263 40 H 7.583432 5.776986 5.185570 15.052833 4.715123 41 H 7.523158 5.201529 5.603421 13.908901 4.717988 42 H 6.402551 3.226333 2.155260 13.076959 3.916689 43 H 3.358764 7.324506 8.677460 7.724794 5.770806 44 H 7.266225 2.101917 2.151048 12.364410 4.910833 45 H 4.092577 8.464729 10.136860 5.635980 7.100499 46 H 2.470122 5.936689 8.096418 5.651319 4.807457 47 H 5.842895 9.923920 11.780415 3.489069 8.902903 48 H 4.861850 7.898119 10.099448 3.487737 7.226025 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530110 0.000000 14 C 1.530760 3.902338 3.059522 0.000000 15 C 1.507560 2.889845 3.861828 2.489957 0.000000 16 C 3.167085 3.065026 1.393661 3.839920 4.494280 17 C 3.548891 3.660679 1.395495 3.583534 4.888895 18 C 3.671031 4.426047 5.880668 4.269968 2.216375 19 C 4.441251 4.372685 2.449622 4.853334 5.829660 20 C 4.723397 4.816136 2.436818 4.643013 6.145139 21 C 4.797941 2.527898 3.431190 6.002858 5.394383 22 C 3.914093 4.506846 6.162542 4.777027 2.434703 23 C 5.056935 5.074041 2.788912 5.161402 6.512907 24 C 4.940221 5.573946 7.020006 5.312587 3.585404 25 C 5.598247 3.473944 4.010385 6.516030 6.180355 26 C 6.159382 6.719098 8.317376 6.569585 4.720268 27 C 5.225668 5.826542 7.025384 5.365108 4.128026 28 C 7.354593 7.858898 9.422845 7.643925 5.971503 29 C 6.589074 7.108352 8.299668 6.632205 5.513667 30 C 7.537819 8.027486 9.414126 7.669843 6.301562 31 C 8.921740 9.365520 10.722727 8.981860 7.721683 32 H 1.094982 2.806175 2.643840 2.158786 2.117140 33 H 2.859315 1.092719 3.455255 4.190194 2.642760 34 H 2.721735 1.089870 2.897512 4.203615 3.034223 35 H 2.160694 4.172799 3.509405 1.090494 2.738302 36 H 2.170084 4.239829 2.690731 1.092343 3.443631 37 H 2.162210 4.697339 4.009989 1.092015 2.722319 38 H 3.227619 2.450272 2.685501 3.766773 3.750391 39 H 3.735662 3.917094 2.133652 3.578348 4.908651 40 H 5.159250 5.044454 3.426079 5.644768 6.480119 41 H 5.604430 5.735435 3.423563 5.339638 6.999261 42 H 4.942132 2.860751 3.752304 6.229773 5.529355 43 H 4.948823 5.364545 7.159261 5.825705 3.494256 44 H 6.457681 4.457044 4.797579 7.243217 7.037840 45 H 6.334170 6.888815 8.583791 6.863635 4.839097 46 H 4.581560 5.217838 6.174412 4.623644 3.728499 47 H 8.291680 8.766713 10.410571 8.612657 6.866397 48 H 7.060880 7.545688 8.551019 6.972835 6.151526 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634776 6.767557 0.000000 19 C 1.383907 2.789598 7.992094 0.000000 20 C 2.756228 1.392130 8.107007 2.428116 0.000000 21 C 3.402594 4.184867 6.871058 4.129548 4.804637 22 C 6.652756 7.247259 1.368388 8.008422 8.521722 23 C 2.362364 2.386022 8.617316 1.386672 1.385383 24 C 7.911402 7.745874 1.475047 9.258588 9.117029 25 C 4.534726 4.152853 7.385242 5.131142 4.785202 26 C 9.126254 9.106655 2.508025 10.487696 10.473743 27 C 8.100021 7.516496 2.484482 9.396015 8.888731 28 C 10.322339 10.101144 3.778899 11.675160 11.479557 29 C 9.423555 8.688068 3.763899 10.701176 10.047571 30 C 10.454792 9.913672 4.266649 11.771445 11.286288 31 C 11.808802 11.139383 5.704549 13.109988 12.500602 32 H 2.766072 3.847352 4.314958 3.986230 4.812342 33 H 4.123165 4.470965 3.661001 5.449163 5.722546 34 H 2.941946 4.209922 4.682365 4.229719 5.209687 35 H 4.550444 3.773955 4.072068 5.566413 4.932716 36 H 3.379827 2.959408 5.335498 4.154880 3.803476 37 H 4.573626 4.590053 4.289801 5.531363 5.540834 38 H 3.962451 2.850663 4.918424 5.012222 4.164721 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656949 1.082684 3.413446 41 H 3.839271 2.167378 8.869556 3.400620 1.083205 42 H 3.336153 4.693480 7.096375 3.998031 5.204712 43 H 7.568382 8.282364 2.213759 8.915563 9.545272 44 H 5.408954 4.672091 8.125671 5.877803 5.187682 45 H 9.249588 9.498253 2.735428 10.614442 10.840273 46 H 7.331527 6.551557 2.673654 8.582553 7.912750 47 H 11.258259 11.134483 4.655109 12.620043 12.511600 48 H 9.762794 8.772005 4.633949 10.984692 10.096538 21 22 23 24 25 21 C 0.000000 22 C 6.838783 0.000000 23 C 4.756395 8.826552 0.000000 24 C 7.935948 2.536608 9.768551 0.000000 25 C 2.091640 7.702870 5.217573 8.163986 0.000000 26 C 9.019589 3.022335 11.072345 1.401398 9.329225 27 C 8.102228 3.766838 9.714427 1.400883 7.982273 28 C 10.096187 4.404153 12.175167 2.421992 10.203712 29 C 9.283217 4.948131 10.949268 2.422093 8.983955 30 C 10.214356 5.202877 12.118758 2.791740 10.045975 31 C 11.476826 6.616595 13.395764 4.229656 11.165103 32 H 4.769640 4.230353 4.839216 5.697247 5.924812 33 H 3.245563 3.817818 6.101950 4.694145 3.888761 34 H 2.642641 4.446201 5.187811 5.973774 4.134748 35 H 6.321473 4.870488 5.692984 4.864237 6.511047 36 H 5.984258 5.798386 4.301794 6.375711 6.461943 37 H 6.875028 4.677483 5.930380 5.330666 7.535832 38 H 3.770728 5.622576 5.056348 5.623921 3.250713 39 H 4.679930 7.217282 3.372181 7.354279 4.237069 40 H 4.581939 8.525220 2.163095 9.987336 5.830054 41 H 5.641226 9.388977 2.141594 9.781059 5.299117 42 H 1.081186 6.863210 4.882266 8.275303 3.152559 43 H 7.558652 1.079931 9.797248 2.941663 8.489009 44 H 3.136003 8.552048 5.751010 8.775855 1.080514 45 H 9.163781 2.726641 11.317419 2.162044 9.695301 46 H 7.457134 4.031389 8.803734 2.146764 7.220818 47 H 10.970439 5.067829 13.169752 3.406303 11.140291 48 H 9.612633 5.890398 11.101032 3.406752 9.088469 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400249 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805420 6.152848 8.075676 7.531875 8.391885 33 H 5.793912 4.974046 6.893661 6.218443 7.075063 34 H 7.004416 6.441795 8.236979 7.763137 8.570162 35 H 6.184717 4.663322 7.125258 5.846740 6.979254 36 H 7.651434 6.350090 8.709249 7.585737 8.679475 37 H 6.461384 5.534568 7.555066 6.775357 7.690679 38 H 6.962693 5.268651 7.825750 6.358760 7.562015 39 H 8.745067 6.945778 9.631627 8.025422 9.311108 40 H 11.158237 10.231461 12.394063 11.563458 12.578615 41 H 11.162331 9.422301 12.094418 10.502079 11.793534 42 H 9.289194 8.602869 10.445373 9.838520 10.693805 43 H 2.915825 4.304342 4.246503 5.302470 5.276735 44 H 9.947824 8.450159 10.721512 9.342925 10.443864 45 H 1.084491 3.404089 2.133904 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400762 3.328663 0.000000 34 H 9.948895 2.561727 1.782501 0.000000 35 H 8.227832 3.061641 4.270735 4.700122 0.000000 36 H 9.964095 2.502125 4.748380 4.521429 1.777446 37 H 9.003277 2.487970 4.909414 4.831385 1.774742 38 H 8.742582 4.038740 2.568718 3.507331 3.451258 39 H 10.468102 4.301939 4.513871 4.670648 3.444758 40 H 13.943653 4.520843 6.127503 4.696117 6.452402 41 H 12.943713 5.786625 6.577092 6.217070 5.484008 42 H 12.002953 4.678380 3.636201 2.534514 6.707322 43 H 6.618764 5.166374 4.632639 5.208039 5.933088 44 H 11.474910 6.864962 4.778420 5.186551 7.124942 45 H 4.587304 6.825613 5.997817 7.008092 6.640140 46 H 4.600529 5.593191 4.470939 5.942180 3.822931 47 H 2.674481 8.950915 7.788062 9.076840 8.139980 48 H 2.673191 8.068378 6.704373 8.303140 6.075061 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964519 4.801579 0.000000 39 H 3.097191 4.633674 2.389004 0.000000 40 H 4.973739 6.199909 5.988065 4.955817 0.000000 41 H 4.461141 6.230688 4.723854 2.501634 4.297754 42 H 6.204800 6.991361 4.582100 5.345895 4.213203 43 H 6.842569 5.654552 6.600939 8.272242 9.366255 44 H 7.148831 8.296941 3.767695 4.597790 6.605390 45 H 7.951071 6.661173 7.482453 9.248829 11.197173 46 H 5.534182 4.945338 4.347711 5.924021 9.469619 47 H 9.689462 8.460575 8.859875 10.691177 13.301827 48 H 7.841316 7.199070 6.451521 8.004099 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127485 0.000000 43 H 10.431393 7.514572 0.000000 44 H 5.501808 4.169017 9.341501 0.000000 45 H 11.600510 9.311668 2.266620 10.393206 0.000000 46 H 8.400497 8.025088 4.774367 7.657067 4.295509 47 H 13.147518 11.272840 4.702300 11.668601 2.461119 48 H 10.446435 10.258390 6.322372 9.332980 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5920158249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000002 -0.000001 0.000003 Rot= 1.000000 -0.000003 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1107. 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 3.55D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1623 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000770 -0.000003372 -0.000002012 2 9 0.000000533 -0.000002444 -0.000000167 3 9 -0.000000568 0.000001258 0.000000614 4 8 -0.000000264 0.000001424 0.000000523 5 7 -0.000000676 -0.000001274 0.000002986 6 7 -0.000000196 -0.000000489 -0.000001425 7 7 -0.000000208 0.000000385 0.000003977 8 7 -0.000000077 -0.000001435 0.000005350 9 7 -0.000000677 0.000002681 -0.000001130 10 6 0.000000019 0.000000115 0.000000414 11 6 0.000000367 -0.000000503 -0.000001412 12 6 0.000000439 -0.000001346 0.000001342 13 6 -0.000000298 0.000000230 0.000000507 14 6 -0.000000086 0.000001092 -0.000002648 15 6 0.000000474 -0.000000634 -0.000001988 16 6 0.000000586 -0.000000786 0.000000249 17 6 -0.000000481 0.000001926 0.000000676 18 6 0.000000508 -0.000001106 -0.000001610 19 6 -0.000000311 -0.000000595 -0.000000072 20 6 -0.000000513 0.000002247 0.000000687 21 6 0.000000603 -0.000001812 0.000004159 22 6 0.000000630 -0.000002566 -0.000001868 23 6 0.000000093 0.000000962 0.000001038 24 6 0.000000230 -0.000000399 -0.000001624 25 6 -0.000000120 0.000000033 0.000005205 26 6 0.000000398 -0.000001070 -0.000002121 27 6 -0.000000176 0.000001373 -0.000001155 28 6 0.000000132 -0.000000295 -0.000002228 29 6 -0.000000258 0.000002119 -0.000000907 30 6 -0.000000185 0.000001224 -0.000001289 31 6 -0.000000298 0.000002146 -0.000001408 32 1 0.000000378 -0.000001548 -0.000001830 33 1 0.000000206 -0.000001378 0.000001733 34 1 0.000000381 -0.000002617 0.000001015 35 1 -0.000000312 0.000001974 -0.000002397 36 1 -0.000000201 0.000001481 -0.000002711 37 1 0.000000087 0.000000644 -0.000004058 38 1 -0.000000400 0.000001580 0.000001920 39 1 -0.000000702 0.000002911 0.000000889 40 1 0.000000422 -0.000001603 0.000000217 41 1 -0.000000803 0.000003488 0.000001075 42 1 0.000000335 -0.000003201 0.000003440 43 1 0.000000992 -0.000003730 -0.000002129 44 1 -0.000000670 0.000001046 0.000006265 45 1 0.000000653 -0.000002464 -0.000002428 46 1 -0.000000381 0.000001971 -0.000000832 47 1 0.000000332 -0.000001017 -0.000002244 48 1 -0.000000711 0.000003374 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006265 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 0.000000324 RMS 0.000000082 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= -3.46D-11 DEPred=-1.01D-10 R= 3.42D-01 Trust test= 3.42D-01 RLast= 2.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00096 0.00274 0.00340 0.00459 0.00566 Eigenvalues --- 0.00816 0.00937 0.01280 0.01453 0.01494 Eigenvalues --- 0.01573 0.01820 0.01949 0.02091 0.02103 Eigenvalues --- 0.02149 0.02153 0.02186 0.02188 0.02195 Eigenvalues --- 0.02200 0.02207 0.02213 0.02218 0.02238 Eigenvalues --- 0.02266 0.02272 0.02282 0.02304 0.02306 Eigenvalues --- 0.02474 0.02505 0.02681 0.02821 0.04052 Eigenvalues --- 0.04892 0.05115 0.05265 0.05637 0.05676 Eigenvalues --- 0.05716 0.05821 0.06712 0.07042 0.07133 Eigenvalues --- 0.07752 0.08463 0.08675 0.09232 0.12403 Eigenvalues --- 0.14132 0.15046 0.15637 0.15955 0.15984 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16035 0.16044 0.16091 0.16273 0.17209 Eigenvalues --- 0.17561 0.19626 0.20372 0.20896 0.22094 Eigenvalues --- 0.22452 0.22748 0.23196 0.23747 0.24062 Eigenvalues --- 0.24262 0.24532 0.24900 0.24999 0.25085 Eigenvalues --- 0.25408 0.25884 0.25977 0.26946 0.27785 Eigenvalues --- 0.28429 0.28996 0.29655 0.30605 0.31561 Eigenvalues --- 0.32576 0.33682 0.33951 0.34109 0.34552 Eigenvalues --- 0.34570 0.34611 0.34829 0.34932 0.35132 Eigenvalues --- 0.35476 0.35487 0.35539 0.35619 0.35649 Eigenvalues --- 0.35684 0.35745 0.35901 0.36138 0.36382 Eigenvalues --- 0.37067 0.39727 0.40640 0.42096 0.42499 Eigenvalues --- 0.42951 0.43447 0.44272 0.45982 0.46085 Eigenvalues --- 0.46628 0.46796 0.47319 0.47527 0.47674 Eigenvalues --- 0.48066 0.49051 0.49476 0.50256 0.52464 Eigenvalues --- 0.52884 0.53389 0.54977 0.56632 0.60323 Eigenvalues --- 0.63711 0.65678 1.29715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-9.50385098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67050 0.32950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84888 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61520 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90087 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02897 0.00000 -0.00000 0.00002 0.00001 3.02899 D9 0.01397 -0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 0.00001 0.00000 -1.01976 D11 1.05770 -0.00000 -0.00000 0.00001 0.00001 1.05771 D12 3.12696 -0.00000 -0.00000 0.00001 0.00001 3.12697 D13 1.96669 -0.00000 -0.00000 0.00003 0.00002 1.96671 D14 -2.23903 0.00000 -0.00000 0.00003 0.00003 -2.23900 D15 -0.16977 0.00000 -0.00000 0.00003 0.00003 -0.16974 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 -0.00002 -0.00002 -3.01911 D19 0.12977 -0.00000 0.00000 -0.00002 -0.00002 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D22 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13331 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 -0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 -0.00000 -0.00000 -0.00000 1.22383 D32 -3.00988 0.00000 -0.00000 -0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00000 -0.00000 -0.00001 -2.99580 D34 -0.84226 -0.00000 -0.00000 -0.00000 -0.00001 -0.84226 D35 1.20722 -0.00000 -0.00000 -0.00000 -0.00001 1.20721 D36 1.16424 -0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00000 -0.00000 -0.00000 -2.96541 D38 -0.91593 0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29038 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00001 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00001 -2.90138 D42 -2.94503 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 -0.00000 -0.00000 -0.00000 1.25773 D44 -0.85360 0.00000 -0.00000 -0.00000 -0.00001 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91259 -0.00000 -0.00000 -0.00000 -0.00001 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00001 1.25926 D48 -3.04298 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09975 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18183 0.00000 -0.00000 -0.00000 -0.00000 1.18183 D51 -1.95863 0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93699 -0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00001 -0.00000 0.00000 1.86189 D64 -1.28325 -0.00000 0.00000 -0.00000 -0.00000 -1.28325 D65 -2.25644 0.00000 0.00001 -0.00000 0.00000 -2.25644 D66 0.88160 -0.00000 0.00000 -0.00001 -0.00000 0.88160 D67 -0.17299 0.00000 0.00001 -0.00000 0.00000 -0.17299 D68 2.96505 -0.00000 0.00000 -0.00001 -0.00000 2.96505 D69 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12671 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 -0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95754 0.00000 0.00005 0.00000 0.00005 -2.95749 D90 0.18411 0.00000 0.00004 0.00000 0.00005 0.18416 D91 0.19214 0.00000 0.00005 0.00000 0.00005 0.19219 D92 -2.94939 0.00000 0.00005 0.00000 0.00005 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02095 0.00000 0.00000 0.00000 0.00001 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01061 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.697970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758477 -1.549792 2.613150 2 9 0 -3.555804 -0.925764 1.739886 3 9 0 -6.938359 -0.987062 -1.492544 4 8 0 -0.783355 0.307703 -1.220979 5 7 0 -2.204876 2.004742 0.785052 6 7 0 1.569470 -1.036509 0.238545 7 7 0 -1.995505 2.742851 -0.324613 8 7 0 -3.831036 3.466090 0.764905 9 7 0 8.697600 0.778816 -1.731823 10 6 0 -1.506804 -0.179107 -0.116120 11 6 0 -0.867427 -1.537323 0.291540 12 6 0 -1.388664 0.834265 1.047745 13 6 0 -2.976218 -0.397398 -0.489826 14 6 0 -0.783730 -2.490954 -0.902951 15 6 0 0.499030 -1.348842 0.899823 16 6 0 -3.934697 -0.765121 0.452718 17 6 0 -3.419997 -0.236721 -1.803085 18 6 0 2.669529 -0.932288 1.066358 19 6 0 -5.270007 -0.969408 0.152034 20 6 0 -4.751638 -0.432641 -2.158576 21 6 0 -3.307914 2.438381 1.413205 22 6 0 2.416819 -1.173183 2.389457 23 6 0 -5.651483 -0.795725 -1.169771 24 6 0 3.974360 -0.574139 0.479069 25 6 0 -2.994488 3.608087 -0.292230 26 6 0 5.158466 -0.666096 1.222945 27 6 0 4.034976 -0.132616 -0.849034 28 6 0 6.375826 -0.316978 0.660371 29 6 0 5.247860 0.217513 -1.423040 30 6 0 6.421629 0.126977 -0.666845 31 6 0 7.682346 0.488024 -1.256625 32 1 0 -1.519065 -1.968855 1.058439 33 1 0 -0.344490 1.144782 1.133283 34 1 0 -1.720144 0.407366 1.994156 35 1 0 -0.125942 -2.073313 -1.665885 36 1 0 -1.773980 -2.651240 -1.335302 37 1 0 -0.383429 -3.454996 -0.582205 38 1 0 -1.027230 1.242316 -1.341124 39 1 0 -2.694804 0.040867 -2.558932 40 1 0 -5.980316 -1.250612 0.919230 41 1 0 -5.092965 -0.308929 -3.179127 42 1 0 -3.676099 1.985252 2.323193 43 1 0 3.096198 -1.142930 3.228373 44 1 0 -3.115919 4.364878 -1.053830 45 1 0 5.135623 -1.024030 2.246411 46 1 0 3.118266 -0.065534 -1.422779 47 1 0 7.289897 -0.391348 1.238478 48 1 0 5.291612 0.561360 -2.450342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445787 0.000000 3 F 8.741549 4.679107 0.000000 4 O 4.530793 4.239651 6.295573 0.000000 5 N 4.975753 3.365201 6.045180 2.987444 0.000000 6 N 2.561234 5.341790 8.682297 3.077808 4.877865 7 N 5.885716 4.489480 6.301438 2.864040 1.349073 8 N 7.045474 4.507186 5.880654 4.817416 2.186399 9 N 9.345099 12.849291 15.737179 9.506388 11.256177 10 C 3.802525 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114335 6.351533 2.387238 3.818186 12 C 3.569935 2.876328 6.369413 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826758 14 C 3.953120 4.137488 6.363079 2.816669 5.008022 15 C 1.744472 4.162497 7.821065 2.981016 4.309385 16 C 5.225806 1.351358 3.585428 3.726012 3.282509 17 C 6.219882 3.611906 3.610861 2.754474 3.633060 18 C 2.534955 6.261666 9.942962 4.323413 5.697815 19 C 6.537321 2.337022 2.342722 4.862739 4.317558 20 C 7.374196 4.107457 2.352176 4.144209 4.592578 21 C 5.820732 3.389047 5.775566 4.225176 1.341384 22 C 1.715217 6.012934 10.130347 5.046721 5.833814 23 C 7.481089 3.588159 1.340464 4.991878 4.852118 24 C 3.980968 7.643080 11.097081 5.128709 6.702776 25 C 7.009258 5.000038 6.173351 4.079733 2.086802 26 C 4.698244 8.733451 12.402019 6.498176 7.844994 27 C 4.972983 8.059252 11.025347 4.852684 6.795167 28 C 6.073532 10.008659 13.503762 7.428565 8.890128 29 C 6.290370 9.424208 12.245807 6.035273 7.975784 30 C 6.755829 10.317451 13.431760 7.228522 8.947100 31 C 8.189495 11.716395 14.696822 8.467697 10.209116 32 H 2.789254 2.387617 6.069612 3.304503 4.041602 33 H 3.266079 3.868807 7.410724 2.536898 2.078901 34 H 3.218258 2.282879 6.428941 3.350314 2.061191 35 H 4.400729 4.967908 6.900654 2.509855 5.192263 36 H 4.818381 3.950816 5.428170 3.122459 5.134173 37 H 3.891535 4.674728 7.063039 3.837431 5.915724 38 H 5.159544 4.537277 6.319375 0.973350 2.547306 39 H 6.419173 4.489492 4.494617 2.348395 3.908844 40 H 6.954869 2.580167 2.608440 5.832431 4.986911 41 H 8.326439 5.190380 2.590350 4.773606 5.422992 42 H 5.678563 2.971319 5.834110 4.872709 2.128557 43 H 2.451321 6.819962 11.090703 6.078816 6.631669 44 H 7.964986 5.999103 6.591417 4.682890 3.127575 45 H 4.423836 8.706729 12.639707 6.987890 8.074153 46 H 4.905135 7.435432 10.098999 3.924624 6.123430 47 H 6.774301 10.870429 14.500228 8.468471 9.802936 48 H 7.116546 9.901835 12.364756 6.203298 8.291469 6 7 8 9 10 6 N 0.000000 7 N 5.225874 0.000000 8 N 7.050951 2.253730 0.000000 9 N 7.614985 10.962671 13.054570 0.000000 10 C 3.213159 2.969871 4.411997 10.375836 0.000000 11 C 2.488391 4.469015 5.834483 10.047300 1.555552 12 C 3.592375 2.427823 3.601622 10.462398 1.547728 13 C 4.647824 3.293973 4.151097 11.798477 1.531824 14 C 2.992653 5.403294 6.895954 10.063501 2.546876 15 C 1.296412 4.946100 6.476978 8.869557 2.534520 16 C 5.515013 4.082962 4.243978 12.912431 2.561572 17 C 5.450018 3.618412 4.524857 12.160286 2.551367 18 C 1.380677 6.099508 7.854549 6.862604 4.405372 19 C 6.840354 4.972969 4.703179 14.202086 3.854631 20 C 6.787286 4.587312 4.959269 13.510431 3.842506 21 C 6.102750 2.198893 1.322927 12.521091 3.526198 22 C 2.315838 6.493851 7.949699 7.761667 4.760349 23 C 7.360944 5.157711 5.021958 14.446150 4.320736 24 C 2.460718 6.876599 8.793711 5.387720 5.527518 25 C 6.533277 1.321987 1.355548 12.115367 4.072721 26 C 3.739939 8.074352 9.904338 4.831552 6.815870 27 C 2.842283 6.701495 8.799411 4.832192 5.590229 28 C 4.878189 8.967270 10.885888 3.509130 7.921983 29 C 4.226581 7.749207 9.887705 3.508719 6.891359 30 C 5.071182 8.820888 10.877349 2.595980 7.953430 31 C 6.475106 9.980666 12.062895 1.158064 9.283658 32 H 3.328745 4.933559 5.913544 10.941458 2.140781 33 H 3.036746 2.721238 4.204780 9.492215 2.159783 34 H 3.998563 3.302576 3.914424 11.070243 2.200621 35 H 2.752497 5.337576 7.093761 9.273288 2.810084 36 H 4.032742 5.492430 6.787052 11.026173 2.769337 37 H 3.215046 6.409247 7.848702 10.085231 3.494375 38 H 3.798848 2.054862 4.152331 9.743705 1.936767 39 H 5.212547 3.575181 4.906228 11.446202 2.725263 40 H 7.583432 5.776990 5.185605 15.052836 4.715123 41 H 7.523157 5.201525 5.603447 13.908901 4.717988 42 H 6.402561 3.226334 2.155260 13.076967 3.916700 43 H 3.358764 7.324510 8.677459 7.724789 5.770808 44 H 7.266229 2.101917 2.151048 12.364414 4.910839 45 H 4.092570 8.464782 10.136913 5.635981 7.100513 46 H 2.470133 5.936636 8.096365 5.651319 4.807445 47 H 5.842891 9.923968 11.780460 3.489069 8.902917 48 H 4.861856 7.898082 10.099405 3.487737 7.226019 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059518 0.000000 15 C 1.507560 2.889849 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839912 4.494281 17 C 3.548892 3.660677 1.395495 3.583533 4.888895 18 C 3.671031 4.426057 5.880670 4.269967 2.216375 19 C 4.441250 4.372684 2.449622 4.853327 5.829661 20 C 4.723398 4.816133 2.436818 4.643009 6.145139 21 C 4.797950 2.527898 3.431209 6.002868 5.394389 22 C 3.914093 4.506854 6.162545 4.777027 2.434704 23 C 5.056935 5.074039 2.788912 5.161396 6.512907 24 C 4.940221 5.573958 7.020009 5.312587 3.585404 25 C 5.598252 3.473945 4.010398 6.516037 6.180357 26 C 6.159378 6.719128 8.317384 6.569569 4.720265 27 C 5.225674 5.826534 7.025382 5.365128 4.128029 28 C 7.354590 7.858926 9.422853 7.643912 5.971500 29 C 6.589080 7.108347 8.299667 6.632222 5.513669 30 C 7.537821 8.027500 9.414130 7.669845 6.301562 31 C 8.921741 9.365534 10.722731 8.981862 7.721683 32 H 1.094982 2.806173 2.643842 2.158786 2.117140 33 H 2.859314 1.092719 3.455256 4.190197 2.642762 34 H 2.721735 1.089870 2.897505 4.203613 3.034232 35 H 2.160695 4.172801 3.509399 1.090494 2.738304 36 H 2.170084 4.239826 2.690726 1.092343 3.443631 37 H 2.162210 4.697339 4.009986 1.092015 2.722319 38 H 3.227619 2.450272 2.685503 3.766775 3.750388 39 H 3.735664 3.917091 2.133652 3.578350 4.908651 40 H 5.159247 5.044453 3.426079 5.644758 6.480119 41 H 5.604432 5.735433 3.423563 5.339636 6.999261 42 H 4.942144 2.860752 3.752324 6.229785 5.529364 43 H 4.948823 5.364552 7.159264 5.825706 3.494256 44 H 6.457686 4.457045 4.797592 7.243224 7.037841 45 H 6.334161 6.888859 8.583800 6.863606 4.839090 46 H 4.581571 5.217810 6.174404 4.623684 3.728506 47 H 8.291675 8.766750 10.410581 8.612637 6.866393 48 H 7.060889 7.545672 8.551015 6.972863 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634779 6.767558 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402619 4.184884 6.871065 4.129575 4.804656 22 C 6.652760 7.247261 1.368387 8.008426 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911406 7.745876 1.475047 9.258591 9.117029 25 C 4.534743 4.152865 7.385246 5.131162 4.785217 26 C 9.126262 9.106660 2.508024 10.487703 10.473745 27 C 8.100019 7.516494 2.484482 9.396014 8.888729 28 C 10.322346 10.101149 3.778898 11.675166 11.479560 29 C 9.423555 8.688067 3.763899 10.701176 10.047570 30 C 10.454795 9.913674 4.266649 11.771448 11.286290 31 C 11.808807 11.139385 5.704549 13.109992 12.500604 32 H 2.766071 3.847357 4.314957 3.986231 4.812346 33 H 4.123164 4.470967 3.661012 5.449162 5.722547 34 H 2.941938 4.209915 4.682383 4.229711 5.209679 35 H 4.550435 3.773950 4.072070 5.566403 4.932709 36 H 3.379816 2.959408 5.335498 4.154869 3.803473 37 H 4.573619 4.590053 4.289798 5.531356 5.540832 38 H 3.962453 2.850666 4.918425 5.012225 4.164724 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336181 4.693498 7.096384 3.998061 5.204733 43 H 7.568386 8.282365 2.213758 8.915568 9.545274 44 H 5.408971 4.672104 8.125674 5.877823 5.187699 45 H 9.249598 9.498258 2.735426 10.614449 10.840275 46 H 7.331520 6.551551 2.673655 8.582549 7.912746 47 H 11.258269 11.134489 4.655109 12.620052 12.511604 48 H 9.762791 8.772002 4.633949 10.984690 10.096536 21 22 23 24 25 21 C 0.000000 22 C 6.838788 0.000000 23 C 4.756419 8.826555 0.000000 24 C 7.935956 2.536607 9.768552 0.000000 25 C 2.091640 7.702872 5.217592 8.163991 0.000000 26 C 9.019621 3.022337 11.072348 1.401398 9.329258 27 C 8.102209 3.766835 9.714426 1.400883 7.982247 28 C 10.096216 4.404154 12.175171 2.421992 10.203743 29 C 9.283200 4.948128 10.949268 2.422092 8.983931 30 C 10.214363 5.202875 12.118760 2.791740 10.045981 31 C 11.476833 6.616594 13.395766 4.229656 11.165108 32 H 4.769651 4.230352 4.839219 5.697247 5.924818 33 H 3.245556 3.817822 6.101950 4.694161 3.888760 34 H 2.642639 4.446218 5.187802 5.973794 4.134747 35 H 6.321481 4.870490 5.692975 4.864239 6.511052 36 H 5.984269 5.798386 4.301786 6.375712 6.461951 37 H 6.875039 4.677481 5.930375 5.330663 7.535838 38 H 3.770732 5.622574 5.056351 5.623923 3.250716 39 H 4.679941 7.217282 3.372181 7.354279 4.237076 40 H 4.581966 8.525223 2.163095 9.987338 5.830074 41 H 5.641244 9.388978 2.141594 9.781058 5.299131 42 H 1.081186 6.863217 4.882293 8.275312 3.152559 43 H 7.558655 1.079931 9.797252 2.941661 8.489009 44 H 3.136003 8.552048 5.751030 8.775860 1.080514 45 H 9.163833 2.726647 11.317423 2.162044 9.695355 46 H 7.457089 4.031384 8.803731 2.146765 7.220761 47 H 10.970482 5.067831 13.169757 3.406303 11.140338 48 H 9.612598 5.890393 11.101030 3.406751 9.088424 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075671 7.531880 8.391886 33 H 5.793949 4.974038 6.893695 6.218439 7.075080 34 H 7.004453 6.441795 8.237013 7.763140 8.570182 35 H 6.184704 4.663346 7.125249 5.846760 6.979259 36 H 7.651420 6.350110 8.709238 7.585755 8.679478 37 H 6.461357 5.534593 7.555044 6.775378 7.690678 38 H 6.962709 5.268636 7.825766 6.358749 7.562019 39 H 8.745069 6.945775 9.631630 8.025420 9.311110 40 H 11.158242 10.231459 12.394068 11.563458 12.578618 41 H 11.162331 9.422300 12.094419 10.502078 11.793534 42 H 9.289227 8.602852 10.445403 9.838506 10.693813 43 H 2.915830 4.304334 4.246504 5.302461 5.276730 44 H 9.947856 8.450130 10.721543 9.342898 10.443868 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400779 3.328658 0.000000 34 H 9.948915 2.561723 1.782501 0.000000 35 H 8.227837 3.061641 4.270742 4.700123 0.000000 36 H 9.964099 2.502124 4.748382 4.521422 1.777446 37 H 9.003276 2.487970 4.909416 4.831385 1.774742 38 H 8.742586 4.038741 2.568722 3.507330 3.451259 39 H 10.468104 4.301944 4.513874 4.670642 3.444756 40 H 13.943656 4.520842 6.127501 4.696107 6.452392 41 H 12.943713 5.786630 6.577094 6.217062 5.484001 42 H 12.002961 4.678393 3.636192 2.534512 6.707333 43 H 6.618760 5.166373 4.632641 5.208057 5.933090 44 H 11.474914 6.864969 4.778420 5.186551 7.124948 45 H 4.587305 6.825602 5.997869 7.008142 6.640114 46 H 4.600529 5.593202 4.470905 5.942162 3.822978 47 H 2.674482 8.950907 7.788108 9.076884 8.139963 48 H 2.673190 8.068386 6.704356 8.303132 6.075094 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964524 4.801581 0.000000 39 H 3.097196 4.633677 2.389004 0.000000 40 H 4.973724 6.199900 5.988068 4.955817 0.000000 41 H 4.461140 6.230688 4.723856 2.501634 4.297755 42 H 6.204813 6.991374 4.582104 5.345907 4.213235 43 H 6.842570 5.654552 6.600936 8.272241 9.366261 44 H 7.148841 8.296948 3.767698 4.597798 6.605411 45 H 7.951043 6.661126 7.482478 9.248833 11.197180 46 H 5.534220 4.945390 4.347674 5.924014 9.469615 47 H 9.689443 8.460541 8.859898 10.691182 13.301834 48 H 7.841346 7.199107 6.451498 8.004096 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127504 0.000000 43 H 10.431395 7.514577 0.000000 44 H 5.501824 4.169017 9.341499 0.000000 45 H 11.600510 9.311719 2.266637 10.393260 0.000000 46 H 8.400494 8.025049 4.774357 7.657005 4.295509 47 H 13.147520 11.272883 4.702304 11.668649 2.461120 48 H 10.446433 10.258360 6.322361 9.332930 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908467808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000856 -0.000003114 -0.000002008 2 9 0.000000499 -0.000002409 -0.000000183 3 9 -0.000000409 0.000001267 0.000000690 4 8 -0.000000342 0.000001462 0.000000698 5 7 0.000000048 -0.000001020 0.000002992 6 7 0.000000144 -0.000000131 -0.000001649 7 7 -0.000000331 0.000000114 0.000004363 8 7 -0.000000364 -0.000001156 0.000005333 9 7 -0.000000547 0.000002738 -0.000001212 10 6 -0.000000199 0.000000055 0.000000334 11 6 0.000000222 -0.000000518 -0.000001582 12 6 0.000000107 -0.000001250 0.000001486 13 6 -0.000000221 0.000000294 0.000000336 14 6 -0.000000063 0.000001049 -0.000002734 15 6 0.000000268 -0.000001136 -0.000001591 16 6 0.000000296 -0.000000831 0.000000110 17 6 -0.000000294 0.000001917 0.000000941 18 6 0.000000374 -0.000001143 -0.000001665 19 6 0.000000214 -0.000000611 0.000000427 20 6 -0.000000522 0.000002276 0.000000748 21 6 0.000000506 -0.000002287 0.000003943 22 6 0.000000683 -0.000002775 -0.000001946 23 6 -0.000000250 0.000000977 0.000000611 24 6 0.000000159 -0.000000290 -0.000001664 25 6 -0.000000147 0.000000119 0.000005082 26 6 0.000000371 -0.000001119 -0.000002024 27 6 -0.000000236 0.000001290 -0.000001091 28 6 0.000000205 -0.000000356 -0.000001873 29 6 -0.000000445 0.000002105 -0.000001067 30 6 -0.000000264 0.000001253 -0.000001393 31 6 -0.000000206 0.000002131 -0.000001373 32 1 0.000000444 -0.000001446 -0.000001908 33 1 0.000000190 -0.000001458 0.000001596 34 1 0.000000529 -0.000002571 0.000001032 35 1 -0.000000289 0.000001989 -0.000002395 36 1 -0.000000131 0.000001484 -0.000002660 37 1 0.000000106 0.000000655 -0.000004016 38 1 -0.000000405 0.000001505 0.000001871 39 1 -0.000000715 0.000002898 0.000000851 40 1 0.000000305 -0.000001600 0.000000136 41 1 -0.000000828 0.000003481 0.000001040 42 1 0.000000414 -0.000003122 0.000003505 43 1 0.000000918 -0.000003748 -0.000002127 44 1 -0.000000644 0.000001085 0.000006226 45 1 0.000000663 -0.000002354 -0.000002496 46 1 -0.000000358 0.000001920 -0.000000804 47 1 0.000000359 -0.000000952 -0.000002273 48 1 -0.000000668 0.000003335 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000057 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 DE= -2.00D-11 DEPred=-2.70D-11 R= 7.42D-01 Trust test= 7.42D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00065 0.00276 0.00369 0.00457 0.00586 Eigenvalues --- 0.00822 0.00939 0.01300 0.01475 0.01490 Eigenvalues --- 0.01563 0.01819 0.01946 0.02091 0.02103 Eigenvalues --- 0.02149 0.02153 0.02185 0.02188 0.02197 Eigenvalues --- 0.02200 0.02206 0.02213 0.02220 0.02238 Eigenvalues --- 0.02266 0.02273 0.02282 0.02305 0.02312 Eigenvalues --- 0.02489 0.02510 0.02664 0.02818 0.04052 Eigenvalues --- 0.04885 0.05131 0.05270 0.05638 0.05692 Eigenvalues --- 0.05718 0.05813 0.06726 0.07113 0.07265 Eigenvalues --- 0.07769 0.08479 0.08721 0.09239 0.12436 Eigenvalues --- 0.14316 0.15087 0.15647 0.15958 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16010 Eigenvalues --- 0.16029 0.16043 0.16090 0.16278 0.17212 Eigenvalues --- 0.17571 0.19592 0.20335 0.21101 0.22100 Eigenvalues --- 0.22474 0.22755 0.23165 0.23724 0.24082 Eigenvalues --- 0.24260 0.24515 0.24903 0.24997 0.25092 Eigenvalues --- 0.25387 0.25924 0.25989 0.26943 0.27824 Eigenvalues --- 0.28524 0.29009 0.29641 0.30690 0.31591 Eigenvalues --- 0.32640 0.33662 0.33974 0.34099 0.34561 Eigenvalues --- 0.34570 0.34611 0.34837 0.34932 0.35176 Eigenvalues --- 0.35477 0.35488 0.35551 0.35622 0.35674 Eigenvalues --- 0.35688 0.35752 0.35904 0.36138 0.36380 Eigenvalues --- 0.37088 0.39888 0.40731 0.42105 0.42495 Eigenvalues --- 0.42991 0.43458 0.44237 0.46065 0.46111 Eigenvalues --- 0.46684 0.46860 0.47336 0.47544 0.47741 Eigenvalues --- 0.48119 0.49198 0.49526 0.50335 0.52428 Eigenvalues --- 0.52881 0.53406 0.55029 0.56626 0.60337 Eigenvalues --- 0.63643 0.65734 1.29758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.10232211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44787 0.55213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91131 -0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 -0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90087 0.00000 -0.00000 0.00000 0.00000 -2.90087 D6 -0.82200 0.00000 -0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 0.00000 0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 -0.00000 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00001 -0.00001 -1.01976 D11 1.05771 -0.00000 -0.00000 -0.00000 -0.00001 1.05770 D12 3.12697 -0.00000 -0.00000 -0.00000 -0.00001 3.12696 D13 1.96671 -0.00000 -0.00001 -0.00001 -0.00002 1.96669 D14 -2.23900 -0.00000 -0.00002 -0.00001 -0.00002 -2.23903 D15 -0.16974 -0.00000 -0.00002 -0.00001 -0.00002 -0.16977 D16 -0.01977 0.00000 -0.00000 0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00001 0.00000 0.00001 -3.01910 D19 0.12975 0.00000 0.00001 0.00000 0.00001 0.12976 D20 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 -0.00000 -0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16423 -0.00000 0.00000 -0.00001 -0.00001 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00001 -0.00001 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 0.00000 -0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18183 -0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 0.00000 -0.00001 -0.00000 -1.28326 D65 -2.25644 -0.00000 -0.00000 -0.00000 -0.00000 -2.25644 D66 0.88160 -0.00000 0.00000 -0.00001 -0.00001 0.88160 D67 -0.17299 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96505 -0.00000 0.00000 -0.00001 -0.00001 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12671 D87 3.13893 0.00000 -0.00000 0.00000 0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 -0.00003 0.00000 -0.00002 -2.95752 D90 0.18416 -0.00000 -0.00003 0.00000 -0.00003 0.18413 D91 0.19219 -0.00000 -0.00003 0.00000 -0.00003 0.19216 D92 -2.94934 -0.00000 -0.00003 0.00000 -0.00003 -2.94937 D93 3.14106 0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14068 0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.603158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549786 2.613153 2 9 0 -3.555808 -0.925778 1.739881 3 9 0 -6.938351 -0.987060 -1.492563 4 8 0 -0.783350 0.307718 -1.220964 5 7 0 -2.204886 2.004742 0.785068 6 7 0 1.569472 -1.036505 0.238547 7 7 0 -1.995506 2.742862 -0.324589 8 7 0 -3.831064 3.466070 0.764903 9 7 0 8.697603 0.778791 -1.731841 10 6 0 -1.506804 -0.179099 -0.116111 11 6 0 -0.867424 -1.537316 0.291545 12 6 0 -1.388672 0.834267 1.047760 13 6 0 -2.976215 -0.397393 -0.489825 14 6 0 -0.783728 -2.490944 -0.902949 15 6 0 0.499033 -1.348835 0.899827 16 6 0 -3.934696 -0.765126 0.452712 17 6 0 -3.419990 -0.236706 -1.803084 18 6 0 2.669533 -0.932284 1.066359 19 6 0 -5.270005 -0.969415 0.152021 20 6 0 -4.751628 -0.432627 -2.158582 21 6 0 -3.307941 2.438363 1.413204 22 6 0 2.416823 -1.173178 2.389459 23 6 0 -5.651476 -0.795722 -1.169784 24 6 0 3.974364 -0.574140 0.479066 25 6 0 -2.994500 3.608085 -0.292218 26 6 0 5.158468 -0.666070 1.222949 27 6 0 4.034983 -0.132649 -0.849047 28 6 0 6.375828 -0.316958 0.660371 29 6 0 5.247866 0.217474 -1.423057 30 6 0 6.421633 0.126964 -0.666856 31 6 0 7.682350 0.488004 -1.256640 32 1 0 -1.519061 -1.968851 1.058444 33 1 0 -0.344500 1.144787 1.133304 34 1 0 -1.720155 0.407363 1.994168 35 1 0 -0.125941 -2.073300 -1.665883 36 1 0 -1.773978 -2.651230 -1.335299 37 1 0 -0.383425 -3.454986 -0.582205 38 1 0 -1.027226 1.242332 -1.341104 39 1 0 -2.694794 0.040890 -2.558927 40 1 0 -5.980316 -1.250627 0.919212 41 1 0 -5.092951 -0.308907 -3.179134 42 1 0 -3.676136 1.985224 2.323183 43 1 0 3.096203 -1.142927 3.228374 44 1 0 -3.115927 4.364879 -1.053814 45 1 0 5.135623 -1.023978 2.246424 46 1 0 3.118274 -0.065588 -1.422797 47 1 0 7.289896 -0.391308 1.238484 48 1 0 5.291620 0.561295 -2.450368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530786 4.239651 6.295574 0.000000 5 N 4.975753 3.365205 6.045177 2.987443 0.000000 6 N 2.561234 5.341794 8.682295 3.077805 4.877874 7 N 5.885712 4.489487 6.301444 2.864041 1.349073 8 N 7.045480 4.507181 5.880625 4.817407 2.186399 9 N 9.345100 12.849300 15.737171 9.506387 11.256201 10 C 3.802524 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818186 12 C 3.569935 2.876330 6.369412 2.406403 1.450939 13 C 4.990436 2.363621 4.129371 2.416693 2.826756 14 C 3.953121 4.137478 6.363073 2.816672 5.008021 15 C 1.744472 4.162500 7.821067 2.981011 4.309388 16 C 5.225813 1.351358 3.585428 3.726012 3.282510 17 C 6.219884 3.611906 3.610862 2.754474 3.633056 18 C 2.534955 6.261673 9.942963 4.323408 5.697825 19 C 6.537328 2.337022 2.342722 4.862739 4.317558 20 C 7.374200 4.107456 2.352177 4.144209 4.592574 21 C 5.820739 3.389041 5.775542 4.225168 1.341384 22 C 1.715217 6.012943 10.130351 5.046713 5.833819 23 C 7.481096 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643088 11.097079 5.128705 6.702790 25 C 7.009258 5.000040 6.173342 4.079727 2.086802 26 C 4.698244 8.733457 12.402018 6.498167 7.844996 27 C 4.972984 8.059262 11.025343 4.852688 6.795200 28 C 6.073532 10.008666 13.503759 7.428558 8.890135 29 C 6.290371 9.424218 12.245800 6.035276 7.975818 30 C 6.755829 10.317460 13.431754 7.228520 8.947121 31 C 8.189495 11.716404 14.696815 8.467695 10.209139 32 H 2.789255 2.387613 6.069617 3.304503 4.041600 33 H 3.266075 3.868808 7.410724 2.536898 2.078901 34 H 3.218263 2.282881 6.428940 3.350314 2.061191 35 H 4.400729 4.967899 6.900644 2.509858 5.192263 36 H 4.818382 3.950801 5.428162 3.122465 5.134170 37 H 3.891536 4.674718 7.063034 3.837433 5.915723 38 H 5.159537 4.537279 6.319377 0.973350 2.547304 39 H 6.419173 4.489492 4.494617 2.348395 3.908839 40 H 6.954879 2.580167 2.608440 5.832431 4.986912 41 H 8.326442 5.190380 2.590350 4.773606 5.422987 42 H 5.678575 2.971305 5.834076 4.872700 2.128557 43 H 2.451320 6.819972 11.090709 6.078808 6.631675 44 H 7.964984 5.999107 6.591410 4.682885 3.127576 45 H 4.423836 8.706734 12.639709 6.987878 8.074143 46 H 4.905136 7.435444 10.098994 3.924636 6.123477 47 H 6.774301 10.870435 14.500226 8.468461 9.802935 48 H 7.116547 9.901846 12.364748 6.203306 8.291513 6 7 8 9 10 6 N 0.000000 7 N 5.225878 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614984 10.962687 13.054605 0.000000 10 C 3.213161 2.969873 4.411987 10.375840 0.000000 11 C 2.488391 4.469017 5.834475 10.047298 1.555552 12 C 3.592385 2.427822 3.601621 10.462419 1.547728 13 C 4.647824 3.293978 4.151079 11.798477 1.531824 14 C 2.992650 5.403297 6.895941 10.063492 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515015 4.082969 4.243963 12.912434 2.561572 17 C 5.450015 3.618415 4.524830 12.160278 2.551367 18 C 1.380677 6.099510 7.854563 6.862604 4.405373 19 C 6.840354 4.972977 4.703159 14.202086 3.854631 20 C 6.787283 4.587316 4.959238 13.510421 3.842506 21 C 6.102760 2.198893 1.322927 12.521126 3.526189 22 C 2.315838 6.493848 7.949711 7.761668 4.760349 23 C 7.360942 5.157717 5.021931 14.446144 4.320736 24 C 2.460718 6.876605 8.793731 5.387720 5.527521 25 C 6.533282 1.321987 1.355548 12.115391 4.072716 26 C 3.739941 8.074344 9.904346 4.831552 6.815869 27 C 2.842280 6.701523 8.799449 4.832192 5.590237 28 C 4.878190 8.967267 10.885903 3.509130 7.921983 29 C 4.226579 7.749236 9.887746 3.508719 6.891367 30 C 5.071181 8.820901 10.877379 2.595980 7.953434 31 C 6.475105 9.980681 12.062928 1.158064 9.283662 32 H 3.328745 4.933560 5.913535 10.941456 2.140781 33 H 3.036760 2.721234 4.204784 9.492241 2.159783 34 H 3.998576 3.302576 3.914425 11.070266 2.200621 35 H 2.752494 5.337580 7.093749 9.273279 2.810084 36 H 4.032739 5.492434 6.787032 11.026165 2.769337 37 H 3.215042 6.409250 7.848690 10.085218 3.494375 38 H 3.798846 2.054862 4.152323 9.743708 1.936768 39 H 5.212543 3.575181 4.906201 11.446191 2.725264 40 H 7.583434 5.776998 5.185589 15.052839 4.715123 41 H 7.523153 5.201528 5.603413 13.908887 4.717988 42 H 6.402574 3.226334 2.155260 13.077008 3.916689 43 H 3.358764 7.324506 8.677475 7.724792 5.770807 44 H 7.266231 2.101917 2.151048 12.364435 4.910836 45 H 4.092574 8.464761 10.136909 5.635980 7.100509 46 H 2.470127 5.936682 8.096415 5.651319 4.807458 47 H 5.842893 9.923956 11.780467 3.489069 8.902915 48 H 4.861852 7.898125 10.099458 3.487737 7.226030 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548894 3.660676 1.395495 3.583532 4.888895 18 C 3.671031 4.426068 5.880671 4.269965 2.216375 19 C 4.441249 4.372684 2.449622 4.853318 5.829663 20 C 4.723399 4.816132 2.436818 4.643007 6.145140 21 C 4.797943 2.527898 3.431191 6.002856 5.394393 22 C 3.914093 4.506860 6.162547 4.777026 2.434703 23 C 5.056935 5.074039 2.788912 5.161390 6.512909 24 C 4.940221 5.573973 7.020010 5.312583 3.585404 25 C 5.598248 3.473944 4.010391 6.516031 6.180356 26 C 6.159380 6.719132 8.317383 6.569573 4.720266 27 C 5.225671 5.826563 7.025385 5.365112 4.128028 28 C 7.354591 7.858934 9.422852 7.643914 5.971502 29 C 6.589076 7.108376 8.299669 6.632207 5.513668 30 C 7.537819 8.027518 9.414130 7.669838 6.301561 31 C 8.921740 9.365554 10.722731 8.981854 7.721682 32 H 1.094982 2.806170 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642765 34 H 2.721736 1.089870 2.897506 4.203613 3.034239 35 H 2.160695 4.172804 3.509393 1.090494 2.738303 36 H 2.170084 4.239825 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009983 1.092015 2.722319 38 H 3.227619 2.450271 2.685504 3.766778 3.750384 39 H 3.735667 3.917090 2.133652 3.578354 4.908650 40 H 5.159246 5.044454 3.426079 5.644749 6.480122 41 H 5.604434 5.735431 3.423563 5.339635 6.999261 42 H 4.942135 2.860751 3.752301 6.229769 5.529369 43 H 4.948823 5.364558 7.159266 5.825705 3.494256 44 H 6.457683 4.457044 4.797587 7.243219 7.037839 45 H 6.334165 6.888853 8.583798 6.863618 4.839094 46 H 4.581566 5.217849 6.174409 4.623658 3.728502 47 H 8.291677 8.766753 10.410578 8.612642 6.866395 48 H 7.060884 7.545708 8.551018 6.972841 6.151528 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767556 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402603 4.184861 6.871081 4.129555 4.804630 22 C 6.652766 7.247260 1.368387 8.008432 8.521725 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911409 7.745872 1.475047 9.258594 9.117025 25 C 4.534740 4.152852 7.385253 5.131157 4.785203 26 C 9.126265 9.106655 2.508024 10.487705 10.473741 27 C 8.100024 7.516490 2.484482 9.396016 8.888723 28 C 10.322349 10.101143 3.778898 11.675168 11.479554 29 C 9.423559 8.688062 3.763899 10.701177 10.047563 30 C 10.454799 9.913668 4.266649 11.771449 11.286282 31 C 11.808810 11.139378 5.704549 13.109993 12.500595 32 H 2.766073 3.847362 4.314957 3.986233 4.812352 33 H 4.123164 4.470966 3.661024 5.449162 5.722546 34 H 2.941939 4.209915 4.682397 4.229711 5.209678 35 H 4.550426 3.773944 4.072068 5.566393 4.932701 36 H 3.379804 2.959409 5.335496 4.154856 3.803471 37 H 4.573612 4.590053 4.289795 5.531348 5.540831 38 H 3.962455 2.850666 4.918420 5.012227 4.164725 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336156 4.693470 7.096406 3.998031 5.204701 43 H 7.568393 8.282365 2.213758 8.915576 9.545275 44 H 5.408970 4.672093 8.125677 5.877821 5.187687 45 H 9.249600 9.498254 2.735427 10.614453 10.840273 46 H 7.331526 6.551548 2.673655 8.582551 7.912740 47 H 11.258271 11.134482 4.655109 12.620053 12.511598 48 H 9.762796 8.771997 4.633949 10.984691 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838803 0.000000 23 C 4.756395 8.826559 0.000000 24 C 7.935978 2.536608 9.768551 0.000000 25 C 2.091641 7.702875 5.217582 8.164003 0.000000 26 C 9.019633 3.022336 11.072347 1.401398 9.329256 27 C 8.102247 3.766837 9.714423 1.400883 7.982279 28 C 10.096234 4.404154 12.175168 2.421992 10.203746 29 C 9.283241 4.948130 10.949264 2.422093 8.983966 30 C 10.214393 5.202877 12.118756 2.791740 10.046000 31 C 11.476867 6.616595 13.395761 4.229656 11.165131 32 H 4.769642 4.230353 4.839223 5.697246 5.924814 33 H 3.245561 3.817825 6.101950 4.694179 3.888760 34 H 2.642640 4.446229 5.187802 5.973811 4.134748 35 H 6.321472 4.870489 5.692965 4.864235 6.511046 36 H 5.984251 5.798385 4.301778 6.375708 6.461943 37 H 6.875028 4.677481 5.930370 5.330656 7.535833 38 H 3.770725 5.622567 5.056353 5.623920 3.250711 39 H 4.679920 7.217279 3.372181 7.354273 4.237059 40 H 4.581950 8.525232 2.163095 9.987343 5.830073 41 H 5.641217 9.388978 2.141594 9.781052 5.299114 42 H 1.081186 6.863239 4.882259 8.275340 3.152559 43 H 7.558673 1.079931 9.797257 2.941662 8.489013 44 H 3.136003 8.552048 5.751023 8.775868 1.080514 45 H 9.163833 2.726645 11.317424 2.162044 9.695340 46 H 7.457138 4.031387 8.803728 2.146765 7.220809 47 H 10.970493 5.067830 13.169754 3.406303 11.140332 48 H 9.612649 5.890396 11.101024 3.406752 9.088472 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805416 6.152850 8.075672 7.531877 8.391885 33 H 5.793953 4.974075 6.893705 6.218476 7.075104 34 H 7.004462 6.441824 8.237026 7.763170 8.570203 35 H 6.184709 4.663329 7.125250 5.846744 6.979251 36 H 7.651424 6.350096 8.709239 7.585740 8.679471 37 H 6.461363 5.534569 7.555046 6.775355 7.690667 38 H 6.962698 5.268647 7.825758 6.358760 7.562021 39 H 8.745062 6.945769 9.631621 8.025412 9.311101 40 H 11.158247 10.231463 12.394073 11.563461 12.578622 41 H 11.162325 9.422290 12.094410 10.502066 11.793523 42 H 9.289246 8.602894 10.445428 9.838550 10.693849 43 H 2.915828 4.304338 4.246504 5.302466 5.276733 44 H 9.947850 8.450160 10.721541 9.342931 10.443884 45 H 1.084491 3.404089 2.133904 3.875422 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400804 3.328654 0.000000 34 H 9.948938 2.561720 1.782501 0.000000 35 H 8.227829 3.061641 4.270749 4.700125 0.000000 36 H 9.964091 2.502124 4.748384 4.521419 1.777446 37 H 9.003264 2.487970 4.909419 4.831385 1.774742 38 H 8.742589 4.038741 2.568720 3.507330 3.451262 39 H 10.468094 4.301950 4.513872 4.670642 3.444755 40 H 13.943659 4.520844 6.127502 4.696108 6.452381 41 H 12.943700 5.786637 6.577092 6.217061 5.483995 42 H 12.003000 4.678381 3.636200 2.534513 6.707320 43 H 6.618763 5.166373 4.632644 5.208068 5.933090 44 H 11.474933 6.864966 4.778419 5.186551 7.124942 45 H 4.587305 6.825607 5.997860 7.008143 6.640127 46 H 4.600529 5.593196 4.470957 5.942199 3.822948 47 H 2.674482 8.950910 7.788109 9.076891 8.139968 48 H 2.673191 8.068381 6.704402 8.303167 6.075070 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801583 0.000000 39 H 3.097205 4.633681 2.389004 0.000000 40 H 4.973710 6.199890 5.988070 4.955817 0.000000 41 H 4.461142 6.230689 4.723857 2.501634 4.297755 42 H 6.204788 6.991359 4.582097 5.345883 4.213207 43 H 6.842569 5.654551 6.600928 8.272238 9.366271 44 H 7.148835 8.296944 3.767693 4.597782 6.605412 45 H 7.951055 6.661144 7.482461 9.248826 11.197186 46 H 5.534196 4.945352 4.347700 5.924009 9.469618 47 H 9.689449 8.460549 8.859885 10.691173 13.301838 48 H 7.841324 7.199075 6.451518 8.004088 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127471 0.000000 43 H 10.431395 7.514604 0.000000 44 H 5.501808 4.169017 9.341500 0.000000 45 H 11.600506 9.311728 2.266629 10.393240 0.000000 46 H 8.400484 8.025098 4.774363 7.657052 4.295509 47 H 13.147511 11.272903 4.702303 11.668638 2.461119 48 H 10.446419 10.258412 6.322367 9.332978 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909705614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2296 1761. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000683 -0.000002956 -0.000001910 2 9 0.000000502 -0.000002404 -0.000000030 3 9 -0.000000279 0.000001284 0.000000720 4 8 -0.000000382 0.000001331 0.000000659 5 7 0.000000015 -0.000001111 0.000003110 6 7 0.000000159 -0.000000206 -0.000001463 7 7 -0.000000325 0.000000145 0.000003756 8 7 -0.000000073 -0.000001327 0.000005255 9 7 -0.000000475 0.000002757 -0.000001238 10 6 0.000000129 -0.000000015 0.000000326 11 6 0.000000180 -0.000000464 -0.000001535 12 6 0.000000252 -0.000001408 0.000001457 13 6 -0.000000085 0.000000390 0.000000404 14 6 -0.000000068 0.000001013 -0.000002775 15 6 0.000000359 -0.000001206 -0.000001771 16 6 0.000000163 -0.000000922 0.000000281 17 6 -0.000000560 0.000001960 0.000000590 18 6 0.000000323 -0.000000989 -0.000001746 19 6 0.000000006 -0.000000599 0.000000188 20 6 -0.000000540 0.000002245 0.000000865 21 6 0.000000165 -0.000001888 0.000004001 22 6 0.000000816 -0.000002912 -0.000002027 23 6 -0.000000213 0.000000989 0.000000629 24 6 0.000000160 -0.000000318 -0.000001615 25 6 -0.000000291 0.000000196 0.000005546 26 6 0.000000350 -0.000001135 -0.000002086 27 6 -0.000000227 0.000001337 -0.000001113 28 6 0.000000181 -0.000000381 -0.000001923 29 6 -0.000000416 0.000002109 -0.000000972 30 6 -0.000000150 0.000001289 -0.000001439 31 6 -0.000000411 0.000002081 -0.000001301 32 1 0.000000438 -0.000001452 -0.000001933 33 1 0.000000201 -0.000001403 0.000001617 34 1 0.000000461 -0.000002611 0.000001055 35 1 -0.000000277 0.000002009 -0.000002393 36 1 -0.000000152 0.000001461 -0.000002665 37 1 0.000000119 0.000000671 -0.000004020 38 1 -0.000000434 0.000001572 0.000001904 39 1 -0.000000638 0.000002898 0.000000869 40 1 0.000000363 -0.000001594 0.000000158 41 1 -0.000000805 0.000003475 0.000001078 42 1 0.000000439 -0.000003134 0.000003488 43 1 0.000000960 -0.000003733 -0.000002109 44 1 -0.000000598 0.000000997 0.000006263 45 1 0.000000658 -0.000002395 -0.000002493 46 1 -0.000000353 0.000001964 -0.000000775 47 1 0.000000357 -0.000000996 -0.000002287 48 1 -0.000000684 0.000003384 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000035 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= -6.82D-12 DEPred=-2.60D-11 R= 2.62D-01 Trust test= 2.62D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00092 0.00270 0.00359 0.00459 0.00554 Eigenvalues --- 0.00825 0.00931 0.01257 0.01466 0.01484 Eigenvalues --- 0.01557 0.01820 0.01951 0.02091 0.02103 Eigenvalues --- 0.02149 0.02153 0.02184 0.02188 0.02195 Eigenvalues --- 0.02200 0.02209 0.02213 0.02220 0.02238 Eigenvalues --- 0.02267 0.02272 0.02282 0.02304 0.02339 Eigenvalues --- 0.02467 0.02505 0.02671 0.02812 0.04050 Eigenvalues --- 0.04881 0.05126 0.05270 0.05638 0.05687 Eigenvalues --- 0.05715 0.05824 0.06712 0.07055 0.07155 Eigenvalues --- 0.07738 0.08421 0.08698 0.09222 0.12380 Eigenvalues --- 0.13851 0.14991 0.15693 0.15962 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16009 Eigenvalues --- 0.16032 0.16042 0.16088 0.16254 0.17212 Eigenvalues --- 0.17414 0.19474 0.20377 0.20864 0.22092 Eigenvalues --- 0.22441 0.22753 0.23168 0.23739 0.24034 Eigenvalues --- 0.24251 0.24501 0.24885 0.24995 0.25066 Eigenvalues --- 0.25348 0.25935 0.25982 0.26899 0.27846 Eigenvalues --- 0.28415 0.28967 0.29639 0.30646 0.31545 Eigenvalues --- 0.32605 0.33672 0.33991 0.34103 0.34553 Eigenvalues --- 0.34570 0.34615 0.34843 0.34932 0.35068 Eigenvalues --- 0.35476 0.35488 0.35531 0.35611 0.35666 Eigenvalues --- 0.35690 0.35743 0.35905 0.36142 0.36389 Eigenvalues --- 0.37032 0.39521 0.40533 0.42088 0.42449 Eigenvalues --- 0.42941 0.43407 0.44290 0.45880 0.46090 Eigenvalues --- 0.46630 0.46783 0.47304 0.47536 0.47678 Eigenvalues --- 0.48071 0.48862 0.49517 0.50172 0.52406 Eigenvalues --- 0.52881 0.53310 0.55013 0.56603 0.60294 Eigenvalues --- 0.63547 0.65667 1.29772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.76853834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65682 0.34318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 0.00000 -0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 -0.00000 0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92116 0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 0.00000 3.12666 D5 -2.90087 0.00000 -0.00000 0.00000 0.00000 -2.90087 D6 -0.82200 0.00000 -0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 0.00000 0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01976 0.00000 0.00000 -0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 -0.00000 0.00000 1.05770 D12 3.12696 0.00000 0.00000 -0.00000 0.00000 3.12696 D13 1.96669 0.00000 0.00001 -0.00000 0.00001 1.96670 D14 -2.23903 0.00000 0.00001 -0.00000 0.00001 -2.23902 D15 -0.16977 0.00000 0.00001 -0.00000 0.00001 -0.16976 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 0.00000 -0.00000 -3.01910 D19 0.12976 -0.00000 -0.00000 -0.00000 -0.00000 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 -0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00000 -0.00000 0.00000 1.22382 D32 -3.00989 0.00000 0.00000 -0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 -0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 -0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 -0.00000 0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 -0.00000 0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 -0.00000 -0.00000 -0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00000 0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25644 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88160 0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12671 -0.00000 0.00000 -0.00000 0.00000 -3.12671 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95752 0.00000 0.00001 0.00000 0.00001 -2.95751 D90 0.18413 0.00000 0.00001 0.00000 0.00001 0.18414 D91 0.19216 0.00000 0.00001 -0.00000 0.00001 0.19217 D92 -2.94937 0.00000 0.00001 -0.00000 0.00001 -2.94936 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12070 D105 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D106 -0.00345 0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.272220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549779 2.613154 2 9 0 -3.555808 -0.925777 1.739882 3 9 0 -6.938353 -0.987064 -1.492560 4 8 0 -0.783352 0.307715 -1.220967 5 7 0 -2.204886 2.004742 0.785064 6 7 0 1.569472 -1.036504 0.238547 7 7 0 -1.995507 2.742860 -0.324594 8 7 0 -3.831059 3.466075 0.764903 9 7 0 8.697604 0.778791 -1.731839 10 6 0 -1.506805 -0.179101 -0.116113 11 6 0 -0.867424 -1.537317 0.291545 12 6 0 -1.388672 0.834267 1.047757 13 6 0 -2.976216 -0.397395 -0.489825 14 6 0 -0.783727 -2.490945 -0.902949 15 6 0 0.499032 -1.348835 0.899826 16 6 0 -3.934697 -0.765127 0.452713 17 6 0 -3.419992 -0.236710 -1.803084 18 6 0 2.669532 -0.932283 1.066359 19 6 0 -5.270006 -0.969416 0.152023 20 6 0 -4.751630 -0.432631 -2.158581 21 6 0 -3.307937 2.438367 1.413204 22 6 0 2.416822 -1.173175 2.389459 23 6 0 -5.651478 -0.795725 -1.169782 24 6 0 3.974363 -0.574138 0.479066 25 6 0 -2.994498 3.608088 -0.292219 26 6 0 5.158468 -0.666079 1.222947 27 6 0 4.034982 -0.132638 -0.849044 28 6 0 6.375829 -0.316967 0.660370 29 6 0 5.247866 0.217484 -1.423053 30 6 0 6.421634 0.126964 -0.666854 31 6 0 7.682351 0.488004 -1.256637 32 1 0 -1.519061 -1.968852 1.058443 33 1 0 -0.344499 1.144786 1.133300 34 1 0 -1.720155 0.407363 1.994165 35 1 0 -0.125941 -2.073301 -1.665884 36 1 0 -1.773977 -2.651233 -1.335299 37 1 0 -0.383422 -3.454986 -0.582206 38 1 0 -1.027227 1.242329 -1.341108 39 1 0 -2.694797 0.040885 -2.558928 40 1 0 -5.980316 -1.250628 0.919215 41 1 0 -5.092954 -0.308913 -3.179133 42 1 0 -3.676130 1.985230 2.323185 43 1 0 3.096202 -1.142922 3.228374 44 1 0 -3.115925 4.364882 -1.053815 45 1 0 5.135624 -1.023994 2.246419 46 1 0 3.118272 -0.065570 -1.422792 47 1 0 7.289898 -0.391325 1.238481 48 1 0 5.291619 0.561312 -2.450361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741554 4.679107 0.000000 4 O 4.530785 4.239651 6.295574 0.000000 5 N 4.975748 3.365205 6.045178 2.987443 0.000000 6 N 2.561234 5.341794 8.682296 3.077806 4.877873 7 N 5.885708 4.489487 6.301444 2.864041 1.349073 8 N 7.045473 4.507185 5.880634 4.817410 2.186399 9 N 9.345100 12.849300 15.737174 9.506389 11.256201 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114333 6.351533 2.387238 3.818186 12 C 3.569931 2.876330 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826757 14 C 3.953123 4.137480 6.363075 2.816671 5.008022 15 C 1.744472 4.162499 7.821066 2.981012 4.309388 16 C 5.225810 1.351358 3.585428 3.726013 3.282511 17 C 6.219882 3.611906 3.610861 2.754474 3.633057 18 C 2.534955 6.261672 9.942963 4.323409 5.697824 19 C 6.537326 2.337022 2.342722 4.862739 4.317559 20 C 7.374198 4.107457 2.352176 4.144209 4.592575 21 C 5.820733 3.389044 5.775548 4.225170 1.341384 22 C 1.715217 6.012942 10.130351 5.046715 5.833818 23 C 7.481093 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643087 11.097080 5.128707 6.702789 25 C 7.009252 5.000043 6.173348 4.079729 2.086802 26 C 4.698244 8.733457 12.402019 6.498171 7.844999 27 C 4.972983 8.059261 11.025345 4.852688 6.795193 28 C 6.073532 10.008666 13.503761 7.428561 8.890138 29 C 6.290371 9.424217 12.245803 6.035277 7.975812 30 C 6.755829 10.317460 13.431756 7.228522 8.947120 31 C 8.189495 11.716404 14.696818 8.467698 10.209138 32 H 2.789255 2.387615 6.069616 3.304503 4.041602 33 H 3.266070 3.868808 7.410724 2.536899 2.078901 34 H 3.218258 2.282881 6.428939 3.350314 2.061191 35 H 4.400731 4.967901 6.900646 2.509856 5.192263 36 H 4.818383 3.950805 5.428165 3.122464 5.134172 37 H 3.891540 4.674722 7.063037 3.837432 5.915724 38 H 5.159535 4.537279 6.319377 0.973350 2.547305 39 H 6.419172 4.489492 4.494617 2.348395 3.908839 40 H 6.954876 2.580167 2.608440 5.832431 4.986913 41 H 8.326441 5.190380 2.590350 4.773606 5.422988 42 H 5.678568 2.971310 5.834084 4.872703 2.128557 43 H 2.451321 6.819971 11.090708 6.078810 6.631673 44 H 7.964979 5.999109 6.591416 4.682887 3.127576 45 H 4.423837 8.706734 12.639709 6.987882 8.074149 46 H 4.905135 7.435443 10.098996 3.924633 6.123466 47 H 6.774301 10.870436 14.500227 8.468465 9.802941 48 H 7.116547 9.901845 12.364751 6.203305 8.291505 6 7 8 9 10 6 N 0.000000 7 N 5.225878 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614984 10.962688 13.054602 0.000000 10 C 3.213161 2.969874 4.411991 10.375842 0.000000 11 C 2.488391 4.469017 5.834478 10.047299 1.555552 12 C 3.592384 2.427822 3.601622 10.462418 1.547728 13 C 4.647824 3.293978 4.151085 11.798479 1.531824 14 C 2.992650 5.403297 6.895945 10.063492 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515015 4.082969 4.243970 12.912435 2.561572 17 C 5.450016 3.618415 4.524838 12.160282 2.551367 18 C 1.380677 6.099509 7.854561 6.862604 4.405373 19 C 6.840354 4.972977 4.703166 14.202088 3.854631 20 C 6.787284 4.587316 4.959247 13.510424 3.842506 21 C 6.102759 2.198893 1.322927 12.521123 3.526192 22 C 2.315838 6.493848 7.949708 7.761668 4.760349 23 C 7.360943 5.157717 5.021939 14.446147 4.320736 24 C 2.460718 6.876605 8.793728 5.387720 5.527521 25 C 6.533281 1.321987 1.355548 12.115390 4.072719 26 C 3.739940 8.074349 9.904348 4.831552 6.815871 27 C 2.842281 6.701517 8.799441 4.832192 5.590236 28 C 4.878189 8.967272 10.885904 3.509130 7.921985 29 C 4.226580 7.749231 9.887739 3.508719 6.891367 30 C 5.071181 8.820902 10.877376 2.595980 7.953435 31 C 6.475105 9.980682 12.062925 1.158064 9.283663 32 H 3.328745 4.933561 5.913539 10.941457 2.140781 33 H 3.036758 2.721235 4.204783 9.492240 2.159783 34 H 3.998574 3.302576 3.914425 11.070265 2.200621 35 H 2.752495 5.337578 7.093752 9.273280 2.810083 36 H 4.032739 5.492435 6.787039 11.026165 2.769338 37 H 3.215041 6.409249 7.848694 10.085216 3.494375 38 H 3.798847 2.054863 4.152326 9.743710 1.936768 39 H 5.212545 3.575181 4.906207 11.446195 2.725264 40 H 7.583434 5.776998 5.185596 15.052840 4.715123 41 H 7.523154 5.201528 5.603422 13.908892 4.717988 42 H 6.402573 3.226334 2.155260 13.077003 3.916692 43 H 3.358764 7.324506 8.677471 7.724791 5.770807 44 H 7.266231 2.101917 2.151048 12.364434 4.910838 45 H 4.092572 8.464770 10.136914 5.635981 7.100511 46 H 2.470129 5.936670 8.096403 5.651319 4.807456 47 H 5.842893 9.923964 11.780471 3.489070 8.902917 48 H 4.861854 7.898117 10.099447 3.487737 7.226029 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167083 3.065026 1.393661 3.839906 4.494283 17 C 3.548894 3.660676 1.395495 3.583533 4.888895 18 C 3.671031 4.426067 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853320 5.829663 20 C 4.723399 4.816132 2.436818 4.643008 6.145140 21 C 4.797946 2.527898 3.431196 6.002859 5.394392 22 C 3.914093 4.506859 6.162546 4.777027 2.434704 23 C 5.056936 5.074039 2.788912 5.161392 6.512909 24 C 4.940221 5.573972 7.020010 5.312583 3.585404 25 C 5.598250 3.473945 4.010396 6.516034 6.180356 26 C 6.159379 6.719135 8.317384 6.569570 4.720266 27 C 5.225672 5.826558 7.025385 5.365116 4.128028 28 C 7.354590 7.858936 9.422853 7.643911 5.971501 29 C 6.589078 7.108372 8.299670 6.632209 5.513668 30 C 7.537820 8.027517 9.414132 7.669837 6.301561 31 C 8.921740 9.365553 10.722732 8.981854 7.721683 32 H 1.094982 2.806171 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642764 34 H 2.721736 1.089870 2.897505 4.203613 3.034238 35 H 2.160695 4.172803 3.509394 1.090494 2.738304 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722319 38 H 3.227618 2.450272 2.685505 3.766777 3.750384 39 H 3.735666 3.917089 2.133652 3.578354 4.908650 40 H 5.159246 5.044453 3.426079 5.644751 6.480122 41 H 5.604434 5.735431 3.423563 5.339636 6.999261 42 H 4.942138 2.860751 3.752307 6.229774 5.529369 43 H 4.948823 5.364556 7.159266 5.825706 3.494256 44 H 6.457685 4.457045 4.797591 7.243222 7.037840 45 H 6.334163 6.888858 8.583799 6.863613 4.839092 46 H 4.581568 5.217840 6.174409 4.623665 3.728504 47 H 8.291676 8.766757 10.410580 8.612638 6.866394 48 H 7.060886 7.545702 8.551019 6.972846 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767557 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402609 4.184866 6.871079 4.129561 4.804637 22 C 6.652765 7.247260 1.368387 8.008431 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745873 1.475047 9.258594 9.117027 25 C 4.534744 4.152858 7.385251 5.131162 4.785210 26 C 9.126265 9.106657 2.508024 10.487705 10.473743 27 C 8.100024 7.516492 2.484482 9.396016 8.888725 28 C 10.322350 10.101145 3.778898 11.675169 11.479556 29 C 9.423559 8.688064 3.763899 10.701178 10.047565 30 C 10.454800 9.913671 4.266649 11.771450 11.286285 31 C 11.808811 11.139382 5.704549 13.109994 12.500599 32 H 2.766073 3.847361 4.314957 3.986233 4.812351 33 H 4.123164 4.470966 3.661022 5.449162 5.722546 34 H 2.941938 4.209914 4.682396 4.229710 5.209677 35 H 4.550428 3.773945 4.072068 5.566395 4.932703 36 H 3.379807 2.959410 5.335496 4.154859 3.803473 37 H 4.573614 4.590054 4.289794 5.531351 5.540833 38 H 3.962455 2.850666 4.918421 5.012228 4.164725 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336163 4.693476 7.096402 3.998039 5.204708 43 H 7.568392 8.282365 2.213758 8.915575 9.545275 44 H 5.408974 4.672099 8.125676 5.877826 5.187694 45 H 9.249600 9.498255 2.735427 10.614453 10.840274 46 H 7.331526 6.551550 2.673655 8.582551 7.912742 47 H 11.258272 11.134485 4.655109 12.620054 12.511600 48 H 9.762796 8.771999 4.633949 10.984692 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838799 0.000000 23 C 4.756401 8.826558 0.000000 24 C 7.935975 2.536607 9.768552 0.000000 25 C 2.091641 7.702873 5.217588 8.164001 0.000000 26 C 9.019634 3.022336 11.072348 1.401398 9.329259 27 C 8.102240 3.766836 9.714425 1.400883 7.982272 28 C 10.096234 4.404154 12.175170 2.421992 10.203749 29 C 9.283234 4.948129 10.949266 2.422092 8.983960 30 C 10.214390 5.202876 12.118758 2.791740 10.045999 31 C 11.476864 6.616595 13.395764 4.229656 11.165129 32 H 4.769645 4.230353 4.839223 5.697246 5.924817 33 H 3.245560 3.817824 6.101950 4.694177 3.888759 34 H 2.642639 4.446228 5.187801 5.973810 4.134748 35 H 6.321474 4.870490 5.692967 4.864236 6.511048 36 H 5.984257 5.798385 4.301781 6.375708 6.461949 37 H 6.875032 4.677481 5.930373 5.330655 7.535836 38 H 3.770727 5.622567 5.056353 5.623922 3.250713 39 H 4.679924 7.217279 3.372181 7.354275 4.237065 40 H 4.581956 8.525230 2.163095 9.987343 5.830077 41 H 5.641223 9.388978 2.141594 9.781054 5.299121 42 H 1.081186 6.863234 4.882267 8.275336 3.152559 43 H 7.558669 1.079931 9.797256 2.941662 8.489010 44 H 3.136003 8.552047 5.751029 8.775867 1.080514 45 H 9.163837 2.726646 11.317424 2.162044 9.695346 46 H 7.457127 4.031386 8.803729 2.146765 7.220797 47 H 10.970496 5.067830 13.169756 3.406303 11.140338 48 H 9.612639 5.890395 11.101027 3.406752 9.088462 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805415 6.152851 8.075671 7.531878 8.391885 33 H 5.793956 4.974069 6.893707 6.218471 7.075102 34 H 7.004464 6.441819 8.237027 7.763166 8.570202 35 H 6.184706 4.663333 7.125248 5.846747 6.979252 36 H 7.651421 6.350099 8.709237 7.585743 8.679471 37 H 6.461357 5.534573 7.555040 6.775357 7.690665 38 H 6.962703 5.268645 7.825762 6.358759 7.562023 39 H 8.745064 6.945771 9.631624 8.025415 9.311104 40 H 11.158247 10.231463 12.394073 11.563461 12.578622 41 H 11.162327 9.422293 12.094413 10.502070 11.793527 42 H 9.289246 8.602886 10.445427 9.838543 10.693845 43 H 2.915829 4.304337 4.246504 5.302465 5.276732 44 H 9.947854 8.450153 10.721545 9.342924 10.443884 45 H 1.084491 3.404089 2.133904 3.875422 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400803 3.328655 0.000000 34 H 9.948937 2.561721 1.782501 0.000000 35 H 8.227830 3.061641 4.270748 4.700124 0.000000 36 H 9.964092 2.502124 4.748384 4.521420 1.777446 37 H 9.003262 2.487971 4.909418 4.831385 1.774742 38 H 8.742591 4.038741 2.568721 3.507330 3.451260 39 H 10.468098 4.301949 4.513872 4.670641 3.444755 40 H 13.943660 4.520844 6.127501 4.696107 6.452383 41 H 12.943705 5.786636 6.577092 6.217060 5.483996 42 H 12.002996 4.678385 3.636198 2.534513 6.707323 43 H 6.618762 5.166374 4.632642 5.208066 5.933091 44 H 11.474932 6.864969 4.778419 5.186551 7.124944 45 H 4.587305 6.825605 5.997866 7.008147 6.640122 46 H 4.600529 5.593198 4.470946 5.942191 3.822956 47 H 2.674482 8.950909 7.788114 9.076895 8.139965 48 H 2.673191 8.068383 6.704394 8.303161 6.075076 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801582 0.000000 39 H 3.097205 4.633681 2.389004 0.000000 40 H 4.973713 6.199894 5.988070 4.955817 0.000000 41 H 4.461143 6.230690 4.723857 2.501634 4.297755 42 H 6.204795 6.991364 4.582099 5.345887 4.213215 43 H 6.842569 5.654551 6.600929 8.272239 9.366270 44 H 7.148841 8.296946 3.767696 4.597788 6.605417 45 H 7.951049 6.661135 7.482467 9.248828 11.197185 46 H 5.534203 4.945361 4.347693 5.924011 9.469618 47 H 9.689445 8.460542 8.859891 10.691176 13.301839 48 H 7.841330 7.199080 6.451515 8.004091 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127478 0.000000 43 H 10.431395 7.514599 0.000000 44 H 5.501816 4.169017 9.341498 0.000000 45 H 11.600507 9.311731 2.266632 10.393247 0.000000 46 H 8.400487 8.025087 4.774360 7.657040 4.295509 47 H 13.147514 11.272904 4.702303 11.668645 2.461119 48 H 10.446424 10.258402 6.322365 9.332967 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908114426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3439 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000772 -0.000003418 -0.000001973 2 9 0.000000547 -0.000002434 -0.000000034 3 9 -0.000000233 0.000001291 0.000000737 4 8 -0.000000356 0.000001395 0.000000687 5 7 0.000000056 -0.000001248 0.000003166 6 7 0.000000221 -0.000000312 -0.000001478 7 7 -0.000000062 0.000000518 0.000003814 8 7 0.000000124 -0.000001327 0.000005325 9 7 -0.000000512 0.000002744 -0.000001232 10 6 0.000000133 0.000000010 0.000000267 11 6 0.000000218 -0.000000428 -0.000001502 12 6 0.000000276 -0.000001491 0.000001456 13 6 0.000000039 0.000000422 0.000000424 14 6 -0.000000044 0.000001037 -0.000002746 15 6 0.000000302 -0.000000851 -0.000001683 16 6 0.000000011 -0.000000920 0.000000358 17 6 -0.000000614 0.000001945 0.000000478 18 6 0.000000368 -0.000001181 -0.000001886 19 6 0.000000025 -0.000000602 0.000000171 20 6 -0.000000602 0.000002232 0.000000914 21 6 -0.000000122 -0.000001834 0.000003965 22 6 0.000000729 -0.000002555 -0.000001994 23 6 -0.000000202 0.000000991 0.000000583 24 6 0.000000157 -0.000000333 -0.000001619 25 6 -0.000000561 -0.000000063 0.000005361 26 6 0.000000268 -0.000001085 -0.000002106 27 6 -0.000000230 0.000001250 -0.000001018 28 6 0.000000163 -0.000000368 -0.000001783 29 6 -0.000000519 0.000002076 -0.000001070 30 6 -0.000000230 0.000001264 -0.000001410 31 6 -0.000000214 0.000002135 -0.000001374 32 1 0.000000408 -0.000001458 -0.000001907 33 1 0.000000212 -0.000001401 0.000001589 34 1 0.000000455 -0.000002599 0.000001073 35 1 -0.000000281 0.000002005 -0.000002390 36 1 -0.000000175 0.000001476 -0.000002670 37 1 0.000000103 0.000000668 -0.000004013 38 1 -0.000000452 0.000001568 0.000001922 39 1 -0.000000634 0.000002908 0.000000872 40 1 0.000000365 -0.000001595 0.000000150 41 1 -0.000000788 0.000003482 0.000001089 42 1 0.000000457 -0.000003167 0.000003477 43 1 0.000000939 -0.000003711 -0.000002076 44 1 -0.000000576 0.000000988 0.000006275 45 1 0.000000675 -0.000002343 -0.000002488 46 1 -0.000000337 0.000001924 -0.000000803 47 1 0.000000379 -0.000000951 -0.000002278 48 1 -0.000000658 0.000003346 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006275 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000069 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= 3.59D-11 DEPred=-6.27D-12 R=-5.73D+00 Trust test=-5.73D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00042 0.00280 0.00365 0.00456 0.00604 Eigenvalues --- 0.00832 0.00938 0.01311 0.01455 0.01492 Eigenvalues --- 0.01562 0.01819 0.01952 0.02091 0.02103 Eigenvalues --- 0.02149 0.02152 0.02185 0.02189 0.02194 Eigenvalues --- 0.02200 0.02207 0.02213 0.02219 0.02238 Eigenvalues --- 0.02267 0.02272 0.02282 0.02305 0.02376 Eigenvalues --- 0.02501 0.02575 0.02673 0.02820 0.04047 Eigenvalues --- 0.04891 0.05171 0.05283 0.05639 0.05697 Eigenvalues --- 0.05719 0.05823 0.06729 0.07196 0.07400 Eigenvalues --- 0.07779 0.08486 0.08813 0.09238 0.12474 Eigenvalues --- 0.14339 0.15120 0.15734 0.15963 0.15988 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16019 Eigenvalues --- 0.16040 0.16052 0.16092 0.16282 0.17226 Eigenvalues --- 0.17536 0.19622 0.20360 0.21272 0.22102 Eigenvalues --- 0.22483 0.22754 0.23176 0.23756 0.24077 Eigenvalues --- 0.24260 0.24443 0.24903 0.24997 0.25067 Eigenvalues --- 0.25369 0.25936 0.26000 0.26909 0.27878 Eigenvalues --- 0.28600 0.28948 0.29611 0.30874 0.31606 Eigenvalues --- 0.32736 0.33720 0.34066 0.34142 0.34566 Eigenvalues --- 0.34574 0.34639 0.34859 0.34943 0.35174 Eigenvalues --- 0.35478 0.35487 0.35569 0.35623 0.35667 Eigenvalues --- 0.35692 0.35761 0.35910 0.36148 0.36423 Eigenvalues --- 0.37110 0.39837 0.40694 0.42156 0.42526 Eigenvalues --- 0.43046 0.43495 0.44381 0.46042 0.46104 Eigenvalues --- 0.46680 0.46781 0.47343 0.47558 0.47676 Eigenvalues --- 0.48130 0.49251 0.49522 0.50420 0.52520 Eigenvalues --- 0.52892 0.53324 0.55013 0.56588 0.60420 Eigenvalues --- 0.63591 0.65759 1.29784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.10742203D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31060 0.68940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 -0.00000 0.00000 0.00000 3.29657 R2 3.24129 0.00000 -0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 -0.00000 0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 0.00000 3.12666 D5 -2.90087 0.00000 -0.00000 0.00000 0.00000 -2.90087 D6 -0.82200 0.00000 -0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00000 -0.00000 -1.01976 D11 1.05770 -0.00000 -0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 -0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00000 -0.00000 -0.00000 1.96670 D14 -2.23902 -0.00000 -0.00000 -0.00000 -0.00000 -2.23902 D15 -0.16976 -0.00000 -0.00000 -0.00000 -0.00000 -0.16976 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 -0.00000 0.00000 -3.01910 D19 0.12975 0.00000 0.00000 -0.00000 0.00000 0.12976 D20 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00988 -0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D86 -3.12671 0.00000 -0.00000 -0.00000 -0.00000 -3.12671 D87 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95751 -0.00000 -0.00001 0.00000 -0.00001 -2.95752 D90 0.18414 -0.00000 -0.00001 0.00000 -0.00001 0.18414 D91 0.19217 -0.00000 -0.00001 0.00000 -0.00001 0.19216 D92 -2.94936 -0.00000 -0.00001 -0.00000 -0.00001 -2.94937 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12070 -0.00000 -0.00000 0.00000 -0.00000 -3.12070 D105 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.022523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549775 2.613155 2 9 0 -3.555809 -0.925781 1.739881 3 9 0 -6.938350 -0.987064 -1.492564 4 8 0 -0.783351 0.307720 -1.220963 5 7 0 -2.204890 2.004742 0.785068 6 7 0 1.569473 -1.036503 0.238547 7 7 0 -1.995509 2.742863 -0.324587 8 7 0 -3.831068 3.466070 0.764904 9 7 0 8.697606 0.778782 -1.731844 10 6 0 -1.506804 -0.179099 -0.116111 11 6 0 -0.867424 -1.537315 0.291545 12 6 0 -1.388674 0.834268 1.047761 13 6 0 -2.976216 -0.397394 -0.489825 14 6 0 -0.783725 -2.490941 -0.902950 15 6 0 0.499033 -1.348833 0.899827 16 6 0 -3.934697 -0.765129 0.452712 17 6 0 -3.419990 -0.236706 -1.803084 18 6 0 2.669534 -0.932281 1.066359 19 6 0 -5.270005 -0.969418 0.152020 20 6 0 -4.751628 -0.432627 -2.158583 21 6 0 -3.307945 2.438362 1.413205 22 6 0 2.416824 -1.173171 2.389459 23 6 0 -5.651476 -0.795725 -1.169785 24 6 0 3.974365 -0.574139 0.479066 25 6 0 -2.994503 3.608087 -0.292215 26 6 0 5.158469 -0.666072 1.222948 27 6 0 4.034984 -0.132648 -0.849047 28 6 0 6.375829 -0.316963 0.660370 29 6 0 5.247868 0.217472 -1.423058 30 6 0 6.421635 0.126960 -0.666857 31 6 0 7.682353 0.487997 -1.256641 32 1 0 -1.519060 -1.968851 1.058443 33 1 0 -0.344502 1.144788 1.133306 34 1 0 -1.720158 0.407362 1.994168 35 1 0 -0.125940 -2.073296 -1.665884 36 1 0 -1.773975 -2.651230 -1.335299 37 1 0 -0.383420 -3.454983 -0.582207 38 1 0 -1.027227 1.242333 -1.341103 39 1 0 -2.694795 0.040892 -2.558926 40 1 0 -5.980316 -1.250633 0.919211 41 1 0 -5.092951 -0.308907 -3.179134 42 1 0 -3.676140 1.985222 2.323183 43 1 0 3.096203 -1.142918 3.228374 44 1 0 -3.115930 4.364882 -1.053810 45 1 0 5.135624 -1.023980 2.246423 46 1 0 3.118275 -0.065585 -1.422797 47 1 0 7.289898 -0.391315 1.238483 48 1 0 5.291622 0.561294 -2.450368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530783 4.239651 6.295574 0.000000 5 N 4.975747 3.365206 6.045177 2.987443 0.000000 6 N 2.561234 5.341796 8.682295 3.077806 4.877876 7 N 5.885706 4.489489 6.301444 2.864042 1.349073 8 N 7.045473 4.507184 5.880627 4.817408 2.186399 9 N 9.345100 12.849303 15.737173 9.506390 11.256209 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818186 12 C 3.569930 2.876330 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953123 4.137478 6.363073 2.816672 5.008022 15 C 1.744472 4.162500 7.821067 2.981011 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282511 17 C 6.219882 3.611907 3.610861 2.754474 3.633055 18 C 2.534955 6.261674 9.942963 4.323408 5.697827 19 C 6.537327 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592573 21 C 5.820734 3.389043 5.775542 4.225169 1.341385 22 C 1.715217 6.012944 10.130351 5.046712 5.833818 23 C 7.481095 3.588160 1.340464 4.991878 4.852115 24 C 3.980968 7.643090 11.097080 5.128707 6.702794 25 C 7.009251 5.000043 6.173344 4.079728 2.086802 26 C 4.698244 8.733459 12.402019 6.498169 7.845001 27 C 4.972983 8.059265 11.025344 4.852690 6.795204 28 C 6.073532 10.008668 13.503760 7.428560 8.890141 29 C 6.290371 9.424221 12.245802 6.035279 7.975823 30 C 6.755829 10.317463 13.431755 7.228522 8.947127 31 C 8.189495 11.716407 14.696817 8.467698 10.209146 32 H 2.789256 2.387614 6.069617 3.304503 4.041601 33 H 3.266068 3.868809 7.410723 2.536899 2.078901 34 H 3.218258 2.282881 6.428939 3.350314 2.061191 35 H 4.400732 4.967899 6.900643 2.509857 5.192263 36 H 4.818384 3.950801 5.428163 3.122466 5.134171 37 H 3.891541 4.674719 7.063036 3.837432 5.915724 38 H 5.159533 4.537280 6.319378 0.973350 2.547304 39 H 6.419171 4.489492 4.494617 2.348395 3.908838 40 H 6.954878 2.580167 2.608440 5.832431 4.986913 41 H 8.326441 5.190380 2.590350 4.773606 5.422985 42 H 5.678570 2.971306 5.834075 4.872701 2.128557 43 H 2.451321 6.819973 11.090709 6.078807 6.631674 44 H 7.964977 5.999110 6.591413 4.682886 3.127576 45 H 4.423836 8.706735 12.639709 6.987879 8.074147 46 H 4.905136 7.435446 10.098995 3.924638 6.123480 47 H 6.774301 10.870438 14.500227 8.468463 9.802942 48 H 7.116547 9.901849 12.364749 6.203309 8.291519 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050962 2.253730 0.000000 9 N 7.614984 10.962696 13.054614 0.000000 10 C 3.213162 2.969874 4.411989 10.375843 0.000000 11 C 2.488391 4.469017 5.834477 10.047298 1.555552 12 C 3.592388 2.427822 3.601621 10.462425 1.547728 13 C 4.647825 3.293979 4.151080 11.798480 1.531824 14 C 2.992649 5.403298 6.895942 10.063489 2.546876 15 C 1.296411 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082970 4.243966 12.912437 2.561572 17 C 5.450016 3.618415 4.524831 12.160281 2.551367 18 C 1.380677 6.099511 7.854564 6.862604 4.405374 19 C 6.840355 4.972978 4.703161 14.202089 3.854631 20 C 6.787284 4.587316 4.959239 13.510423 3.842506 21 C 6.102763 2.198893 1.322927 12.521134 3.526190 22 C 2.315838 6.493847 7.949709 7.761668 4.760348 23 C 7.360943 5.157718 5.021932 14.446146 4.320736 24 C 2.460718 6.876609 8.793734 5.387720 5.527522 25 C 6.533284 1.321987 1.355548 12.115400 4.072718 26 C 3.739940 8.074348 9.904351 4.831552 6.815870 27 C 2.842281 6.701527 8.799453 4.832192 5.590239 28 C 4.878189 8.967273 10.885909 3.509130 7.921985 29 C 4.226579 7.749241 9.887752 3.508719 6.891370 30 C 5.071181 8.820908 10.877385 2.595980 7.953436 31 C 6.475105 9.980689 12.062936 1.158064 9.283665 32 H 3.328745 4.933561 5.913537 10.941456 2.140781 33 H 3.036763 2.721234 4.204784 9.492248 2.159784 34 H 3.998578 3.302576 3.914425 11.070273 2.200621 35 H 2.752494 5.337579 7.093749 9.273277 2.810083 36 H 4.032739 5.492436 6.787035 11.026162 2.769338 37 H 3.215039 6.409250 7.848691 10.085211 3.494375 38 H 3.798847 2.054863 4.152324 9.743713 1.936768 39 H 5.212544 3.575180 4.906201 11.446194 2.725264 40 H 7.583434 5.777000 5.185592 15.052841 4.715123 41 H 7.523154 5.201527 5.603413 13.908889 4.717988 42 H 6.402577 3.226334 2.155260 13.077016 3.916690 43 H 3.358764 7.324504 8.677473 7.724792 5.770807 44 H 7.266234 2.101917 2.151048 12.364444 4.910837 45 H 4.092573 8.464765 10.136913 5.635981 7.100510 46 H 2.470128 5.936685 8.096418 5.651319 4.807460 47 H 5.842893 9.923963 11.780474 3.489070 8.902917 48 H 4.861853 7.898131 10.099464 3.487736 7.226032 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426069 5.880672 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853318 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797945 2.527898 3.431192 6.002857 5.394393 22 C 3.914093 4.506859 6.162546 4.777027 2.434703 23 C 5.056936 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573976 7.020011 5.312581 3.585404 25 C 5.598250 3.473945 4.010393 6.516032 6.180356 26 C 6.159379 6.719136 8.317384 6.569571 4.720266 27 C 5.225671 5.826566 7.025386 5.365111 4.128028 28 C 7.354591 7.858939 9.422853 7.643911 5.971501 29 C 6.589077 7.108380 8.299671 6.632205 5.513668 30 C 7.537819 8.027523 9.414132 7.669835 6.301561 31 C 8.921740 9.365559 10.722733 8.981851 7.721682 32 H 1.094982 2.806170 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721736 1.089870 2.897505 4.203613 3.034240 35 H 2.160695 4.172804 3.509392 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685505 3.766777 3.750383 39 H 3.735667 3.917089 2.133652 3.578355 4.908650 40 H 5.159246 5.044454 3.426079 5.644749 6.480122 41 H 5.604435 5.735430 3.423563 5.339636 6.999261 42 H 4.942136 2.860751 3.752302 6.229770 5.529370 43 H 4.948823 5.364556 7.159266 5.825706 3.494256 44 H 6.457684 4.457045 4.797590 7.243221 7.037840 45 H 6.334164 6.888856 8.583799 6.863616 4.839093 46 H 4.581567 5.217852 6.174411 4.623657 3.728503 47 H 8.291677 8.766758 10.410580 8.612640 6.866394 48 H 7.060885 7.545713 8.551021 6.972840 6.151528 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402605 4.184861 6.871083 4.129557 4.804630 22 C 6.652766 7.247260 1.368387 8.008432 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745873 1.475047 9.258595 9.117026 25 C 4.534743 4.152853 7.385253 5.131161 4.785205 26 C 9.126266 9.106656 2.508024 10.487706 10.473742 27 C 8.100026 7.516492 2.484482 9.396018 8.888725 28 C 10.322350 10.101145 3.778898 11.675169 11.479555 29 C 9.423561 8.688064 3.763899 10.701179 10.047564 30 C 10.454801 9.913670 4.266649 11.771451 11.286284 31 C 11.808812 11.139381 5.704549 13.109995 12.500597 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123165 4.470966 3.661026 5.449162 5.722546 34 H 2.941938 4.209914 4.682400 4.229710 5.209677 35 H 4.550426 3.773944 4.072068 5.566393 4.932701 36 H 3.379804 2.959411 5.335496 4.154856 3.803473 37 H 4.573613 4.590055 4.289793 5.531350 5.540833 38 H 3.962456 2.850666 4.918420 5.012228 4.164725 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336157 4.693470 7.096408 3.998032 5.204700 43 H 7.568394 8.282365 2.213758 8.915576 9.545275 44 H 5.408974 4.672095 8.125677 5.877825 5.187690 45 H 9.249601 9.498254 2.735427 10.614453 10.840273 46 H 7.331528 6.551550 2.673655 8.582553 7.912741 47 H 11.258272 11.134484 4.655109 12.620054 12.511599 48 H 9.762798 8.771999 4.633949 10.984693 10.096529 21 22 23 24 25 21 C 0.000000 22 C 6.838802 0.000000 23 C 4.756395 8.826559 0.000000 24 C 7.935982 2.536607 9.768552 0.000000 25 C 2.091640 7.702873 5.217585 8.164006 0.000000 26 C 9.019638 3.022336 11.072348 1.401398 9.329260 27 C 8.102252 3.766836 9.714425 1.400883 7.982283 28 C 10.096240 4.404154 12.175169 2.421992 10.203752 29 C 9.283247 4.948129 10.949265 2.422092 8.983972 30 C 10.214400 5.202876 12.118758 2.791740 10.046007 31 C 11.476874 6.616595 13.395763 4.229656 11.165138 32 H 4.769643 4.230353 4.839224 5.697246 5.924816 33 H 3.245561 3.817824 6.101949 4.694183 3.888759 34 H 2.642640 4.446230 5.187801 5.973815 4.134748 35 H 6.321471 4.870490 5.692965 4.864235 6.511046 36 H 5.984253 5.798386 4.301779 6.375707 6.461947 37 H 6.875029 4.677481 5.930372 5.330652 7.535834 38 H 3.770725 5.622565 5.056353 5.623922 3.250712 39 H 4.679919 7.217278 3.372181 7.354274 4.237060 40 H 4.581952 8.525232 2.163095 9.987344 5.830076 41 H 5.641216 9.388978 2.141594 9.781053 5.299116 42 H 1.081186 6.863238 4.882258 8.275344 3.152559 43 H 7.558672 1.079931 9.797257 2.941662 8.489010 44 H 3.136003 8.552046 5.751026 8.775870 1.080514 45 H 9.163837 2.726645 11.317424 2.162044 9.695343 46 H 7.457141 4.031387 8.803729 2.146765 7.220812 47 H 10.970500 5.067830 13.169755 3.406303 11.140338 48 H 9.612655 5.890396 11.101026 3.406752 9.088478 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400249 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805416 6.152850 8.075672 7.531877 8.391884 33 H 5.793957 4.974080 6.893710 6.218482 7.075110 34 H 7.004466 6.441828 8.237031 7.763174 8.570209 35 H 6.184707 4.663328 7.125249 5.846743 6.979250 36 H 7.651422 6.350095 8.709237 7.585739 8.679469 37 H 6.461358 5.534565 7.555040 6.775350 7.690661 38 H 6.962701 5.268650 7.825761 6.358763 7.562024 39 H 8.745063 6.945770 9.631622 8.025414 9.311103 40 H 11.158248 10.231464 12.394074 11.563463 12.578623 41 H 11.162325 9.422291 12.094411 10.502068 11.793524 42 H 9.289251 8.602898 10.445434 9.838556 10.693855 43 H 2.915828 4.304338 4.246504 5.302466 5.276733 44 H 9.947854 8.450164 10.721547 9.342936 10.443891 45 H 1.084491 3.404089 2.133904 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400811 3.328655 0.000000 34 H 9.948943 2.561720 1.782501 0.000000 35 H 8.227827 3.061641 4.270749 4.700125 0.000000 36 H 9.964089 2.502124 4.748385 4.521419 1.777446 37 H 9.003258 2.487971 4.909419 4.831385 1.774742 38 H 8.742593 4.038741 2.568721 3.507330 3.451261 39 H 10.468096 4.301951 4.513872 4.670640 3.444754 40 H 13.943661 4.520844 6.127502 4.696107 6.452380 41 H 12.943702 5.786638 6.577092 6.217060 5.483995 42 H 12.003007 4.678382 3.636199 2.534513 6.707320 43 H 6.618762 5.166374 4.632642 5.208068 5.933091 44 H 11.474941 6.864968 4.778419 5.186551 7.124942 45 H 4.587305 6.825606 5.997864 7.008147 6.640125 46 H 4.600529 5.593197 4.470961 5.942202 3.822948 47 H 2.674482 8.950909 7.788116 9.076897 8.139967 48 H 2.673191 8.068382 6.704408 8.303172 6.075069 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801582 0.000000 39 H 3.097208 4.633683 2.389003 0.000000 40 H 4.973710 6.199892 5.988071 4.955817 0.000000 41 H 4.461144 6.230691 4.723857 2.501634 4.297754 42 H 6.204789 6.991361 4.582097 5.345882 4.213208 43 H 6.842570 5.654552 6.600926 8.272237 9.366272 44 H 7.148839 8.296945 3.767695 4.597783 6.605416 45 H 7.951052 6.661139 7.482462 9.248826 11.197186 46 H 5.534197 4.945350 4.347702 5.924011 9.469620 47 H 9.689446 8.460543 8.859889 10.691174 13.301840 48 H 7.841324 7.199070 6.451522 8.004090 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127469 0.000000 43 H 10.431395 7.514603 0.000000 44 H 5.501810 4.169017 9.341497 0.000000 45 H 11.600506 9.311733 2.266630 10.393243 0.000000 46 H 8.400486 8.025101 4.774362 7.657055 4.295509 47 H 13.147512 11.272909 4.702303 11.668644 2.461119 48 H 10.446421 10.258417 6.322366 9.332984 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908106840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3186 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000873 -0.000003237 -0.000001983 2 9 0.000000491 -0.000002406 -0.000000151 3 9 -0.000000395 0.000001270 0.000000692 4 8 -0.000000368 0.000001442 0.000000694 5 7 -0.000000021 -0.000001140 0.000003061 6 7 0.000000108 -0.000000287 -0.000001642 7 7 -0.000000242 0.000000125 0.000004095 8 7 -0.000000092 -0.000001146 0.000005380 9 7 -0.000000522 0.000002745 -0.000001215 10 6 -0.000000082 -0.000000003 0.000000340 11 6 0.000000159 -0.000000442 -0.000001560 12 6 0.000000174 -0.000001320 0.000001458 13 6 -0.000000249 0.000000317 0.000000369 14 6 -0.000000061 0.000001018 -0.000002764 15 6 0.000000326 -0.000000969 -0.000001659 16 6 0.000000309 -0.000000831 0.000000133 17 6 -0.000000368 0.000001921 0.000000855 18 6 0.000000284 -0.000001180 -0.000001659 19 6 0.000000151 -0.000000603 0.000000343 20 6 -0.000000484 0.000002275 0.000000771 21 6 0.000000355 -0.000002096 0.000003918 22 6 0.000000698 -0.000002687 -0.000001879 23 6 -0.000000250 0.000000968 0.000000652 24 6 0.000000190 -0.000000317 -0.000001649 25 6 -0.000000402 0.000000083 0.000005258 26 6 0.000000450 -0.000001147 -0.000002026 27 6 -0.000000224 0.000001360 -0.000001181 28 6 0.000000202 -0.000000335 -0.000002028 29 6 -0.000000303 0.000002124 -0.000000953 30 6 -0.000000135 0.000001290 -0.000001437 31 6 -0.000000465 0.000002062 -0.000001272 32 1 0.000000452 -0.000001452 -0.000001920 33 1 0.000000200 -0.000001421 0.000001611 34 1 0.000000495 -0.000002582 0.000001019 35 1 -0.000000286 0.000001997 -0.000002387 36 1 -0.000000132 0.000001479 -0.000002653 37 1 0.000000113 0.000000663 -0.000004018 38 1 -0.000000409 0.000001540 0.000001879 39 1 -0.000000689 0.000002889 0.000000868 40 1 0.000000326 -0.000001598 0.000000152 41 1 -0.000000830 0.000003478 0.000001039 42 1 0.000000437 -0.000003124 0.000003488 43 1 0.000000917 -0.000003718 -0.000002128 44 1 -0.000000608 0.000001053 0.000006234 45 1 0.000000654 -0.000002393 -0.000002492 46 1 -0.000000384 0.000001957 -0.000000788 47 1 0.000000336 -0.000000999 -0.000002284 48 1 -0.000000698 0.000003376 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000032 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= -6.09D-11 DEPred=-1.02D-11 R= 5.96D+00 Trust test= 5.96D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00074 0.00270 0.00357 0.00458 0.00568 Eigenvalues --- 0.00834 0.00924 0.01251 0.01457 0.01487 Eigenvalues --- 0.01558 0.01820 0.01947 0.02090 0.02103 Eigenvalues --- 0.02149 0.02153 0.02184 0.02187 0.02193 Eigenvalues --- 0.02200 0.02204 0.02212 0.02219 0.02238 Eigenvalues --- 0.02269 0.02272 0.02282 0.02305 0.02375 Eigenvalues --- 0.02467 0.02505 0.02673 0.02811 0.04051 Eigenvalues --- 0.04877 0.05134 0.05274 0.05638 0.05690 Eigenvalues --- 0.05716 0.05829 0.06711 0.07040 0.07138 Eigenvalues --- 0.07731 0.08416 0.08745 0.09212 0.12291 Eigenvalues --- 0.13647 0.14976 0.15692 0.15959 0.15990 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16015 Eigenvalues --- 0.16036 0.16041 0.16091 0.16256 0.17212 Eigenvalues --- 0.17388 0.19455 0.20338 0.20831 0.22092 Eigenvalues --- 0.22430 0.22755 0.23146 0.23727 0.24041 Eigenvalues --- 0.24252 0.24444 0.24893 0.24993 0.25055 Eigenvalues --- 0.25362 0.25938 0.25976 0.26861 0.27862 Eigenvalues --- 0.28326 0.28948 0.29565 0.30783 0.31473 Eigenvalues --- 0.32601 0.33639 0.34032 0.34113 0.34548 Eigenvalues --- 0.34571 0.34628 0.34854 0.34935 0.35056 Eigenvalues --- 0.35477 0.35487 0.35525 0.35610 0.35654 Eigenvalues --- 0.35693 0.35743 0.35907 0.36146 0.36406 Eigenvalues --- 0.37003 0.39350 0.40593 0.42113 0.42422 Eigenvalues --- 0.42871 0.43425 0.44241 0.45825 0.46103 Eigenvalues --- 0.46616 0.46799 0.47279 0.47533 0.47677 Eigenvalues --- 0.48136 0.48838 0.49515 0.50155 0.52471 Eigenvalues --- 0.52883 0.53295 0.55021 0.56595 0.60266 Eigenvalues --- 0.63544 0.65709 1.29762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.46448502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71963 0.28037 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 -0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 -0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 0.00000 -0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 -0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 -0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 -0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 -0.00000 0.00000 0.00000 1.29999 D8 3.02898 0.00000 0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 0.00000 0.00000 -0.00000 0.00000 1.96670 D14 -2.23902 0.00000 0.00000 -0.00000 0.00000 -2.23902 D15 -0.16976 0.00000 0.00000 -0.00000 0.00000 -0.16976 D16 -0.01977 -0.00000 0.00000 -0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 0.00000 -0.00000 -3.01910 D19 0.12976 -0.00000 -0.00000 0.00000 -0.00000 0.12976 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 -0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25926 D48 -3.04299 0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 0.00000 0.00000 0.00513 D86 -3.12671 0.00000 0.00000 0.00000 0.00000 -3.12671 D87 3.13893 0.00000 -0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95752 0.00000 0.00000 0.00000 0.00000 -2.95751 D90 0.18414 0.00000 0.00000 0.00000 0.00000 0.18414 D91 0.19216 0.00000 0.00000 0.00000 0.00000 0.19217 D92 -2.94937 0.00000 0.00000 0.00000 0.00000 -2.94936 D93 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 -0.00000 0.00000 -3.12070 D105 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D106 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.834336D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549775 2.613156 2 9 0 -3.555811 -0.925783 1.739880 3 9 0 -6.938348 -0.987066 -1.492569 4 8 0 -0.783350 0.307723 -1.220960 5 7 0 -2.204893 2.004742 0.785070 6 7 0 1.569474 -1.036504 0.238548 7 7 0 -1.995510 2.742864 -0.324585 8 7 0 -3.831071 3.466070 0.764904 9 7 0 8.697607 0.778778 -1.731847 10 6 0 -1.506805 -0.179097 -0.116109 11 6 0 -0.867423 -1.537313 0.291547 12 6 0 -1.388677 0.834269 1.047763 13 6 0 -2.976215 -0.397393 -0.489824 14 6 0 -0.783725 -2.490940 -0.902948 15 6 0 0.499034 -1.348831 0.899828 16 6 0 -3.934697 -0.765130 0.452711 17 6 0 -3.419988 -0.236705 -1.803084 18 6 0 2.669535 -0.932281 1.066359 19 6 0 -5.270005 -0.969421 0.152017 20 6 0 -4.751626 -0.432627 -2.158584 21 6 0 -3.307949 2.438362 1.413205 22 6 0 2.416825 -1.173168 2.389460 23 6 0 -5.651474 -0.795726 -1.169788 24 6 0 3.974365 -0.574139 0.479065 25 6 0 -2.994505 3.608086 -0.292215 26 6 0 5.158470 -0.666074 1.222947 27 6 0 4.034984 -0.132648 -0.849048 28 6 0 6.375831 -0.316966 0.660368 29 6 0 5.247868 0.217471 -1.423059 30 6 0 6.421636 0.126957 -0.666859 31 6 0 7.682353 0.487994 -1.256644 32 1 0 -1.519059 -1.968850 1.058445 33 1 0 -0.344505 1.144790 1.133310 34 1 0 -1.720162 0.407363 1.994170 35 1 0 -0.125940 -2.073294 -1.665882 36 1 0 -1.773975 -2.651229 -1.335296 37 1 0 -0.383419 -3.454981 -0.582206 38 1 0 -1.027226 1.242336 -1.341099 39 1 0 -2.694792 0.040894 -2.558925 40 1 0 -5.980316 -1.250636 0.919207 41 1 0 -5.092948 -0.308906 -3.179136 42 1 0 -3.676145 1.985221 2.323182 43 1 0 3.096205 -1.142913 3.228375 44 1 0 -3.115931 4.364882 -1.053810 45 1 0 5.135626 -1.023982 2.246422 46 1 0 3.118275 -0.065584 -1.422797 47 1 0 7.289900 -0.391319 1.238480 48 1 0 5.291622 0.561293 -2.450369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741558 4.679107 0.000000 4 O 4.530783 4.239651 6.295574 0.000000 5 N 4.975750 3.365207 6.045176 2.987443 0.000000 6 N 2.561234 5.341797 8.682295 3.077806 4.877880 7 N 5.885707 4.489490 6.301445 2.864041 1.349073 8 N 7.045477 4.507185 5.880627 4.817407 2.186399 9 N 9.345100 12.849306 15.737171 9.506390 11.256214 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818186 12 C 3.569932 2.876331 6.369412 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826756 14 C 3.953123 4.137476 6.363071 2.816672 5.008021 15 C 1.744472 4.162501 7.821067 2.981010 4.309390 16 C 5.225814 1.351358 3.585428 3.726013 3.282511 17 C 6.219883 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261676 9.942964 4.323408 5.697830 19 C 6.537330 2.337022 2.342722 4.862739 4.317559 20 C 7.374200 4.107457 2.352176 4.144209 4.592572 21 C 5.820737 3.389045 5.775541 4.225168 1.341384 22 C 1.715217 6.012946 10.130353 5.046711 5.833820 23 C 7.481097 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643092 11.097079 5.128706 6.702798 25 C 7.009253 5.000045 6.173344 4.079727 2.086802 26 C 4.698244 8.733462 12.402019 6.498169 7.845006 27 C 4.972983 8.059266 11.025343 4.852690 6.795208 28 C 6.073532 10.008671 13.503760 7.428560 8.890146 29 C 6.290371 9.424223 12.245800 6.035279 7.975827 30 C 6.755829 10.317465 13.431754 7.228522 8.947132 31 C 8.189495 11.716409 14.696815 8.467698 10.209151 32 H 2.789256 2.387613 6.069619 3.304503 4.041601 33 H 3.266069 3.868809 7.410723 2.536899 2.078901 34 H 3.218262 2.282881 6.428938 3.350314 2.061191 35 H 4.400732 4.967897 6.900640 2.509857 5.192262 36 H 4.818384 3.950798 5.428160 3.122467 5.134171 37 H 3.891540 4.674718 7.063035 3.837433 5.915724 38 H 5.159532 4.537280 6.319378 0.973350 2.547304 39 H 6.419172 4.489492 4.494617 2.348395 3.908836 40 H 6.954881 2.580167 2.608440 5.832431 4.986913 41 H 8.326443 5.190380 2.590350 4.773606 5.422985 42 H 5.678575 2.971308 5.834074 4.872700 2.128557 43 H 2.451321 6.819976 11.090710 6.078805 6.631675 44 H 7.964979 5.999111 6.591413 4.682885 3.127576 45 H 4.423836 8.706738 12.639710 6.987879 8.074152 46 H 4.905136 7.435448 10.098994 3.924637 6.123483 47 H 6.774301 10.870441 14.500227 8.468463 9.802947 48 H 7.116547 9.901851 12.364747 6.203309 8.291523 6 7 8 9 10 6 N 0.000000 7 N 5.225883 0.000000 8 N 7.050965 2.253730 0.000000 9 N 7.614984 10.962699 13.054619 0.000000 10 C 3.213163 2.969874 4.411988 10.375845 0.000000 11 C 2.488390 4.469017 5.834477 10.047298 1.555552 12 C 3.592391 2.427822 3.601621 10.462429 1.547728 13 C 4.647825 3.293979 4.151080 11.798480 1.531824 14 C 2.992648 5.403297 6.895941 10.063487 2.546876 15 C 1.296411 4.946100 6.476981 8.869557 2.534520 16 C 5.515016 4.082971 4.243967 12.912438 2.561572 17 C 5.450016 3.618414 4.524830 12.160279 2.551367 18 C 1.380677 6.099513 7.854568 6.862604 4.405375 19 C 6.840355 4.972979 4.703162 14.202089 3.854631 20 C 6.787283 4.587316 4.959238 13.510421 3.842506 21 C 6.102767 2.198893 1.322927 12.521140 3.526190 22 C 2.315838 6.493847 7.949712 7.761668 4.760348 23 C 7.360943 5.157718 5.021932 14.446145 4.320736 24 C 2.460718 6.876611 8.793739 5.387720 5.527523 25 C 6.533286 1.321987 1.355548 12.115404 4.072717 26 C 3.739940 8.074351 9.904356 4.831552 6.815872 27 C 2.842281 6.701529 8.799457 4.832192 5.590240 28 C 4.878189 8.967276 10.885915 3.509130 7.921986 29 C 4.226579 7.749244 9.887756 3.508719 6.891371 30 C 5.071181 8.820911 10.877390 2.595980 7.953437 31 C 6.475105 9.980692 12.062941 1.158064 9.283666 32 H 3.328744 4.933561 5.913537 10.941456 2.140781 33 H 3.036768 2.721234 4.204783 9.492254 2.159784 34 H 3.998583 3.302576 3.914425 11.070278 2.200621 35 H 2.752493 5.337578 7.093748 9.273276 2.810083 36 H 4.032738 5.492435 6.787034 11.026161 2.769338 37 H 3.215036 6.409250 7.848691 10.085208 3.494375 38 H 3.798848 2.054862 4.152323 9.743713 1.936768 39 H 5.212543 3.575179 4.906199 11.446191 2.725264 40 H 7.583435 5.777001 5.185593 15.052842 4.715123 41 H 7.523153 5.201527 5.603412 13.908886 4.717988 42 H 6.402581 3.226334 2.155260 13.077022 3.916689 43 H 3.358764 7.324503 8.677475 7.724792 5.770806 44 H 7.266235 2.101917 2.151048 12.364447 4.910837 45 H 4.092573 8.464768 10.136919 5.635981 7.100511 46 H 2.470128 5.936686 8.096420 5.651319 4.807461 47 H 5.842893 9.923966 11.780480 3.489070 8.902918 48 H 4.861853 7.898133 10.099468 3.487736 7.226033 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889855 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839903 4.494284 17 C 3.548894 3.660675 1.395495 3.583532 4.888895 18 C 3.671031 4.426073 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853316 5.829664 20 C 4.723400 4.816131 2.436818 4.643007 6.145140 21 C 4.797945 2.527898 3.431191 6.002856 5.394395 22 C 3.914093 4.506861 6.162547 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161389 6.512909 24 C 4.940221 5.573980 7.020011 5.312580 3.585404 25 C 5.598249 3.473944 4.010393 6.516031 6.180357 26 C 6.159379 6.719141 8.317384 6.569570 4.720266 27 C 5.225671 5.826570 7.025386 5.365110 4.128028 28 C 7.354591 7.858943 9.422854 7.643910 5.971501 29 C 6.589077 7.108385 8.299671 6.632203 5.513668 30 C 7.537819 8.027528 9.414133 7.669834 6.301561 31 C 8.921740 9.365564 10.722733 8.981850 7.721682 32 H 1.094982 2.806170 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642767 34 H 2.721737 1.089870 2.897504 4.203613 3.034243 35 H 2.160695 4.172804 3.509390 1.090494 2.738304 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685505 3.766778 3.750383 39 H 3.735667 3.917088 2.133652 3.578355 4.908649 40 H 5.159246 5.044453 3.426079 5.644747 6.480123 41 H 5.604435 5.735430 3.423563 5.339635 6.999261 42 H 4.942136 2.860751 3.752301 6.229770 5.529373 43 H 4.948823 5.364558 7.159266 5.825706 3.494256 44 H 6.457684 4.457044 4.797589 7.243219 7.037839 45 H 6.334164 6.888861 8.583800 6.863614 4.839093 46 H 4.581567 5.217855 6.174411 4.623656 3.728503 47 H 8.291676 8.766763 10.410581 8.612638 6.866394 48 H 7.060885 7.545717 8.551021 6.972839 6.151528 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767556 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402605 4.184859 6.871087 4.129557 4.804629 22 C 6.652768 7.247260 1.368387 8.008434 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745872 1.475047 9.258596 9.117025 25 C 4.534743 4.152852 7.385256 5.131161 4.785204 26 C 9.126268 9.106655 2.508024 10.487707 10.473741 27 C 8.100026 7.516491 2.484482 9.396018 8.888723 28 C 10.322352 10.101144 3.778898 11.675170 11.479554 29 C 9.423562 8.688063 3.763899 10.701179 10.047562 30 C 10.454802 9.913669 4.266649 11.771452 11.286282 31 C 11.808813 11.139379 5.704549 13.109995 12.500595 32 H 2.766073 3.847364 4.314957 3.986235 4.812354 33 H 4.123165 4.470966 3.661030 5.449162 5.722546 34 H 2.941938 4.209913 4.682405 4.229710 5.209676 35 H 4.550424 3.773941 4.072068 5.566390 4.932698 36 H 3.379801 2.959410 5.335495 4.154853 3.803472 37 H 4.573612 4.590054 4.289791 5.531349 5.540832 38 H 3.962456 2.850667 4.918420 5.012229 4.164725 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336157 4.693468 7.096413 3.998031 5.204698 43 H 7.568395 8.282364 2.213758 8.915578 9.545275 44 H 5.408974 4.672093 8.125679 5.877825 5.187689 45 H 9.249603 9.498254 2.735427 10.614455 10.840273 46 H 7.331528 6.551548 2.673655 8.582552 7.912739 47 H 11.258274 11.134483 4.655109 12.620056 12.511598 48 H 9.762798 8.771997 4.633949 10.984692 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756395 8.826560 0.000000 24 C 7.935987 2.536607 9.768552 0.000000 25 C 2.091640 7.702874 5.217584 8.164009 0.000000 26 C 9.019644 3.022336 11.072348 1.401398 9.329264 27 C 8.102256 3.766836 9.714424 1.400883 7.982285 28 C 10.096246 4.404154 12.175169 2.421992 10.203756 29 C 9.283251 4.948129 10.949264 2.422092 8.983975 30 C 10.214405 5.202876 12.118757 2.791740 10.046011 31 C 11.476880 6.616595 13.395762 4.229656 11.165143 32 H 4.769643 4.230354 4.839225 5.697246 5.924816 33 H 3.245561 3.817825 6.101949 4.694188 3.888759 34 H 2.642640 4.446233 5.187800 5.973821 4.134748 35 H 6.321471 4.870491 5.692962 4.864234 6.511045 36 H 5.984252 5.798386 4.301777 6.375706 6.461945 37 H 6.875029 4.677481 5.930371 5.330650 7.535833 38 H 3.770724 5.622563 5.056354 5.623922 3.250710 39 H 4.679917 7.217277 3.372181 7.354272 4.237058 40 H 4.581952 8.525234 2.163095 9.987345 5.830077 41 H 5.641214 9.388977 2.141594 9.781051 5.299114 42 H 1.081186 6.863242 4.882257 8.275350 3.152559 43 H 7.558674 1.079931 9.797258 2.941662 8.489010 44 H 3.136003 8.552046 5.751026 8.775873 1.080514 45 H 9.163843 2.726645 11.317425 2.162044 9.695348 46 H 7.457144 4.031386 8.803728 2.146765 7.220814 47 H 10.970507 5.067830 13.169755 3.406303 11.140343 48 H 9.612659 5.890396 11.101025 3.406752 9.088481 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805416 6.152850 8.075672 7.531877 8.391884 33 H 5.793963 4.974085 6.893716 6.218488 7.075116 34 H 7.004472 6.441833 8.237037 7.763180 8.570214 35 H 6.184707 4.663327 7.125248 5.846741 6.979248 36 H 7.651421 6.350094 8.709236 7.585738 8.679468 37 H 6.461355 5.534563 7.555037 6.775347 7.690658 38 H 6.962701 5.268650 7.825761 6.358764 7.562025 39 H 8.745061 6.945768 9.631621 8.025412 9.311100 40 H 11.158250 10.231465 12.394076 11.563463 12.578624 41 H 11.162324 9.422289 12.094409 10.502065 11.793522 42 H 9.289258 8.602903 10.445441 9.838561 10.693862 43 H 2.915829 4.304337 4.246504 5.302465 5.276733 44 H 9.947857 8.450165 10.721551 9.342939 10.443894 45 H 1.084491 3.404089 2.133904 3.875422 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400817 3.328654 0.000000 34 H 9.948949 2.561720 1.782501 0.000000 35 H 8.227826 3.061641 4.270751 4.700126 0.000000 36 H 9.964088 2.502123 4.748385 4.521418 1.777446 37 H 9.003255 2.487971 4.909420 4.831386 1.774742 38 H 8.742593 4.038741 2.568720 3.507329 3.451261 39 H 10.468094 4.301952 4.513872 4.670640 3.444752 40 H 13.943662 4.520845 6.127501 4.696107 6.452377 41 H 12.943699 5.786639 6.577092 6.217059 5.483992 42 H 12.003014 4.678383 3.636199 2.534513 6.707320 43 H 6.618762 5.166374 4.632642 5.208071 5.933092 44 H 11.474945 6.864968 4.778419 5.186551 7.124940 45 H 4.587305 6.825606 5.997869 7.008153 6.640124 46 H 4.600529 5.593197 4.470966 5.942206 3.822947 47 H 2.674482 8.950909 7.788121 9.076903 8.139966 48 H 2.673190 8.068382 6.704414 8.303176 6.075068 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801582 0.000000 39 H 3.097208 4.633682 2.389004 0.000000 40 H 4.973706 6.199890 5.988071 4.955817 0.000000 41 H 4.461143 6.230690 4.723857 2.501634 4.297755 42 H 6.204788 6.991361 4.582097 5.345880 4.213208 43 H 6.842570 5.654552 6.600923 8.272236 9.366274 44 H 7.148838 8.296944 3.767693 4.597781 6.605417 45 H 7.951051 6.661136 7.482462 9.248825 11.197189 46 H 5.534196 4.945348 4.347702 5.924009 9.469620 47 H 9.689445 8.460540 8.859889 10.691172 13.301842 48 H 7.841323 7.199068 6.451523 8.004088 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127468 0.000000 43 H 10.431394 7.514607 0.000000 44 H 5.501809 4.169017 9.341496 0.000000 45 H 11.600506 9.311740 2.266631 10.393247 0.000000 46 H 8.400483 8.025105 4.774361 7.657056 4.295509 47 H 13.147511 11.272917 4.702303 11.668648 2.461119 48 H 10.446418 10.258422 6.322366 9.332986 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906650381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2308 2046. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 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 0.000000780 -0.000002899 -0.000001956 2 9 0.000000498 -0.000002396 -0.000000124 3 9 -0.000000388 0.000001277 0.000000704 4 8 -0.000000349 0.000001396 0.000000660 5 7 0.000000009 -0.000001046 0.000003082 6 7 0.000000132 -0.000000091 -0.000001608 7 7 -0.000000397 -0.000000014 0.000004032 8 7 -0.000000221 -0.000001247 0.000005276 9 7 -0.000000533 0.000002749 -0.000001199 10 6 -0.000000075 -0.000000018 0.000000352 11 6 0.000000144 -0.000000439 -0.000001588 12 6 0.000000160 -0.000001327 0.000001486 13 6 -0.000000245 0.000000310 0.000000337 14 6 -0.000000067 0.000000999 -0.000002770 15 6 0.000000364 -0.000001295 -0.000001674 16 6 0.000000304 -0.000000848 0.000000125 17 6 -0.000000348 0.000001920 0.000000874 18 6 0.000000261 -0.000001044 -0.000001633 19 6 0.000000143 -0.000000598 0.000000358 20 6 -0.000000497 0.000002270 0.000000761 21 6 0.000000456 -0.000002111 0.000003972 22 6 0.000000758 -0.000002965 -0.000001953 23 6 -0.000000249 0.000000977 0.000000639 24 6 0.000000184 -0.000000290 -0.000001643 25 6 -0.000000227 0.000000276 0.000005368 26 6 0.000000441 -0.000001137 -0.000002033 27 6 -0.000000224 0.000001347 -0.000001187 28 6 0.000000177 -0.000000338 -0.000001973 29 6 -0.000000349 0.000002101 -0.000000973 30 6 -0.000000177 0.000001281 -0.000001421 31 6 -0.000000371 0.000002086 -0.000001324 32 1 0.000000444 -0.000001433 -0.000001909 33 1 0.000000209 -0.000001441 0.000001605 34 1 0.000000509 -0.000002589 0.000001029 35 1 -0.000000280 0.000002000 -0.000002390 36 1 -0.000000129 0.000001473 -0.000002658 37 1 0.000000113 0.000000661 -0.000004016 38 1 -0.000000426 0.000001535 0.000001880 39 1 -0.000000691 0.000002891 0.000000858 40 1 0.000000322 -0.000001594 0.000000149 41 1 -0.000000831 0.000003477 0.000001041 42 1 0.000000434 -0.000003108 0.000003495 43 1 0.000000928 -0.000003749 -0.000002134 44 1 -0.000000621 0.000001049 0.000006231 45 1 0.000000650 -0.000002387 -0.000002487 46 1 -0.000000375 0.000001946 -0.000000787 47 1 0.000000344 -0.000000986 -0.000002277 48 1 -0.000000694 0.000003370 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000041 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= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00080 0.00271 0.00362 0.00468 0.00547 Eigenvalues --- 0.00827 0.00936 0.01298 0.01460 0.01487 Eigenvalues --- 0.01559 0.01822 0.01952 0.02092 0.02103 Eigenvalues --- 0.02149 0.02153 0.02185 0.02188 0.02196 Eigenvalues --- 0.02200 0.02209 0.02215 0.02224 0.02238 Eigenvalues --- 0.02268 0.02273 0.02282 0.02304 0.02371 Eigenvalues --- 0.02476 0.02505 0.02672 0.02813 0.04050 Eigenvalues --- 0.04879 0.05123 0.05273 0.05637 0.05683 Eigenvalues --- 0.05717 0.05826 0.06714 0.07052 0.07148 Eigenvalues --- 0.07753 0.08482 0.08729 0.09220 0.12384 Eigenvalues --- 0.14142 0.15023 0.15625 0.15961 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16011 Eigenvalues --- 0.16033 0.16041 0.16093 0.16280 0.17203 Eigenvalues --- 0.17531 0.19665 0.20363 0.20913 0.22099 Eigenvalues --- 0.22455 0.22757 0.23140 0.23734 0.24080 Eigenvalues --- 0.24262 0.24458 0.24895 0.24995 0.25059 Eigenvalues --- 0.25385 0.25953 0.25991 0.26900 0.27871 Eigenvalues --- 0.28485 0.28947 0.29590 0.30734 0.31586 Eigenvalues --- 0.32627 0.33640 0.34018 0.34096 0.34562 Eigenvalues --- 0.34569 0.34621 0.34863 0.34934 0.35159 Eigenvalues --- 0.35477 0.35484 0.35549 0.35620 0.35664 Eigenvalues --- 0.35694 0.35761 0.35905 0.36145 0.36404 Eigenvalues --- 0.37096 0.39602 0.40694 0.42124 0.42480 Eigenvalues --- 0.42951 0.43425 0.44260 0.46047 0.46114 Eigenvalues --- 0.46638 0.46818 0.47334 0.47541 0.47683 Eigenvalues --- 0.48134 0.49138 0.49520 0.50334 0.52392 Eigenvalues --- 0.52876 0.53344 0.55063 0.56563 0.60251 Eigenvalues --- 0.63516 0.65750 1.29718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.00093328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.01958052D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84888 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00001 -0.00001 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00001 0.00001 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 -0.00000 0.00000 0.00000 0.00000 3.12697 D13 1.96670 0.00000 0.00000 0.00001 0.00001 1.96671 D14 -2.23902 0.00000 0.00000 0.00001 0.00001 -2.23901 D15 -0.16976 0.00000 0.00000 0.00001 0.00001 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00731 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16422 0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 -0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17300 -0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00001 0.00001 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00001 -0.00001 0.00512 D86 -3.12671 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00001 -0.00001 3.13892 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95751 0.00000 0.00000 0.00003 0.00003 -2.95749 D90 0.18414 0.00000 0.00000 0.00003 0.00003 0.18417 D91 0.19217 -0.00000 0.00000 0.00003 0.00003 0.19219 D92 -2.94936 0.00000 0.00000 0.00003 0.00003 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.810863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758476 -1.549779 2.613152 2 9 0 -3.555803 -0.925769 1.739887 3 9 0 -6.938361 -0.987062 -1.492541 4 8 0 -0.783356 0.307705 -1.220978 5 7 0 -2.204879 2.004742 0.785051 6 7 0 1.569471 -1.036507 0.238545 7 7 0 -1.995505 2.742854 -0.324612 8 7 0 -3.831045 3.466084 0.764897 9 7 0 8.697603 0.778808 -1.731824 10 6 0 -1.506805 -0.179106 -0.116120 11 6 0 -0.867425 -1.537322 0.291541 12 6 0 -1.388666 0.834267 1.047745 13 6 0 -2.976219 -0.397399 -0.489825 14 6 0 -0.783726 -2.490951 -0.902952 15 6 0 0.499031 -1.348839 0.899824 16 6 0 -3.934696 -0.765124 0.452719 17 6 0 -3.419999 -0.236719 -1.803083 18 6 0 2.669530 -0.932285 1.066359 19 6 0 -5.270007 -0.969411 0.152036 20 6 0 -4.751639 -0.432639 -2.158574 21 6 0 -3.307922 2.438376 1.413199 22 6 0 2.416819 -1.173177 2.389458 23 6 0 -5.651484 -0.795726 -1.169769 24 6 0 3.974361 -0.574138 0.479069 25 6 0 -2.994491 3.608087 -0.292232 26 6 0 5.158468 -0.666102 1.222943 27 6 0 4.034978 -0.132611 -0.849033 28 6 0 6.375829 -0.316986 0.660369 29 6 0 5.247862 0.217515 -1.423039 30 6 0 6.421632 0.126973 -0.666845 31 6 0 7.682350 0.488017 -1.256626 32 1 0 -1.519063 -1.968856 1.058439 33 1 0 -0.344493 1.144785 1.133284 34 1 0 -1.720147 0.407367 1.994157 35 1 0 -0.125939 -2.073308 -1.665886 36 1 0 -1.773976 -2.651239 -1.335303 37 1 0 -0.383423 -3.454992 -0.582207 38 1 0 -1.027229 1.242318 -1.341122 39 1 0 -2.694806 0.040870 -2.558930 40 1 0 -5.980315 -1.250617 0.919232 41 1 0 -5.092967 -0.308925 -3.179124 42 1 0 -3.676111 1.985245 2.323184 43 1 0 3.096199 -1.142922 3.228374 44 1 0 -3.115920 4.364878 -1.053831 45 1 0 5.135625 -1.024040 2.246408 46 1 0 3.118267 -0.065525 -1.422776 47 1 0 7.289900 -0.391362 1.238475 48 1 0 5.291615 0.561365 -2.450340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445783 0.000000 3 F 8.741548 4.679107 0.000000 4 O 4.530789 4.239651 6.295574 0.000000 5 N 4.975746 3.365204 6.045177 2.987444 0.000000 6 N 2.561234 5.341790 8.682298 3.077809 4.877867 7 N 5.885709 4.489485 6.301440 2.864041 1.349073 8 N 7.045469 4.507187 5.880642 4.817413 2.186399 9 N 9.345099 12.849293 15.737183 9.506392 11.256185 10 C 3.802522 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114334 6.351534 2.387237 3.818187 12 C 3.569929 2.876329 6.369412 2.406403 1.450939 13 C 4.990430 2.363622 4.129371 2.416693 2.826757 14 C 3.953123 4.137488 6.363082 2.816667 5.008022 15 C 1.744472 4.162496 7.821066 2.981015 4.309385 16 C 5.225804 1.351358 3.585428 3.726012 3.282510 17 C 6.219880 3.611906 3.610862 2.754474 3.633057 18 C 2.534955 6.261665 9.942964 4.323414 5.697818 19 C 6.537319 2.337022 2.342722 4.862739 4.317558 20 C 7.374195 4.107456 2.352177 4.144209 4.592575 21 C 5.820728 3.389047 5.775555 4.225173 1.341384 22 C 1.715217 6.012934 10.130348 5.046720 5.833814 23 C 7.481088 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643081 11.097083 5.128712 6.702780 25 C 7.009252 5.000043 6.173350 4.079732 2.086802 26 C 4.698244 8.733452 12.402021 6.498179 7.845001 27 C 4.972982 8.059253 11.025350 4.852686 6.795169 28 C 6.073532 10.008661 13.503765 7.428569 8.890136 29 C 6.290370 9.424209 12.245810 6.035276 7.975788 30 C 6.755828 10.317453 13.431763 7.228526 8.947107 31 C 8.189494 11.716397 14.696826 8.467701 10.209123 32 H 2.789255 2.387617 6.069613 3.304502 4.041604 33 H 3.266072 3.868807 7.410723 2.536899 2.078901 34 H 3.218253 2.282879 6.428938 3.350314 2.061191 35 H 4.400732 4.967907 6.900657 2.509853 5.192261 36 H 4.818384 3.950816 5.428175 3.122458 5.134174 37 H 3.891541 4.674728 7.063044 3.837429 5.915724 38 H 5.159538 4.537279 6.319378 0.973350 2.547305 39 H 6.419172 4.489492 4.494618 2.348395 3.908840 40 H 6.954867 2.580167 2.608440 5.832431 4.986911 41 H 8.326439 5.190380 2.590350 4.773606 5.422988 42 H 5.678560 2.971315 5.834093 4.872706 2.128557 43 H 2.451321 6.819961 11.090703 6.078816 6.631670 44 H 7.964979 5.999108 6.591417 4.682889 3.127575 45 H 4.423837 8.706729 12.639708 6.987893 8.074161 46 H 4.905134 7.435433 10.099003 3.924625 6.123430 47 H 6.774301 10.870431 14.500231 8.468475 9.802945 48 H 7.116546 9.901836 12.364760 6.203301 8.291472 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050954 2.253730 0.000000 9 N 7.614985 10.962677 13.054582 0.000000 10 C 3.213160 2.969873 4.411994 10.375840 0.000000 11 C 2.488391 4.469016 5.834481 10.047300 1.555552 12 C 3.592378 2.427822 3.601622 10.462405 1.547728 13 C 4.647825 3.293977 4.151091 11.798481 1.531824 14 C 2.992651 5.403295 6.895951 10.063496 2.546876 15 C 1.296412 4.946099 6.476977 8.869557 2.534520 16 C 5.515014 4.082966 4.243975 12.912434 2.561572 17 C 5.450020 3.618413 4.524846 12.160290 2.551367 18 C 1.380677 6.099508 7.854553 6.862604 4.405373 19 C 6.840354 4.972973 4.703172 14.202089 3.854631 20 C 6.787288 4.587314 4.959256 13.510435 3.842506 21 C 6.102753 2.198893 1.322927 12.521102 3.526195 22 C 2.315838 6.493849 7.949701 7.761666 4.760349 23 C 7.360945 5.157714 5.021947 14.446154 4.320736 24 C 2.460718 6.876601 8.793717 5.387720 5.527521 25 C 6.533279 1.321987 1.355548 12.115375 4.072721 26 C 3.739939 8.074357 9.904348 4.831552 6.815873 27 C 2.842284 6.701496 8.799414 4.832192 5.590231 28 C 4.878188 8.967276 10.885900 3.509130 7.921986 29 C 4.226582 7.749210 9.887710 3.508719 6.891362 30 C 5.071182 8.820893 10.877359 2.595980 7.953433 31 C 6.475106 9.980672 12.062906 1.158064 9.283661 32 H 3.328745 4.933562 5.913544 10.941457 2.140781 33 H 3.036750 2.721236 4.204781 9.492223 2.159784 34 H 3.998566 3.302575 3.914424 11.070249 2.200621 35 H 2.752495 5.337575 7.093756 9.273285 2.810083 36 H 4.032740 5.492432 6.787048 11.026169 2.769337 37 H 3.215042 6.409248 7.848699 10.085223 3.494375 38 H 3.798848 2.054862 4.152329 9.743709 1.936768 39 H 5.212550 3.575180 4.906216 11.446207 2.725263 40 H 7.583433 5.776994 5.185600 15.052839 4.715123 41 H 7.523159 5.201525 5.603432 13.908906 4.717988 42 H 6.402565 3.226334 2.155260 13.076979 3.916696 43 H 3.358764 7.324507 8.677463 7.724788 5.770808 44 H 7.266230 2.101917 2.151048 12.364421 4.910840 45 H 4.092569 8.464788 10.136925 5.635981 7.100515 46 H 2.470134 5.936634 8.096364 5.651319 4.807446 47 H 5.842891 9.923976 11.780474 3.489069 8.902921 48 H 4.861857 7.898084 10.099409 3.487736 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059519 0.000000 15 C 1.507560 2.889849 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393660 3.839913 4.494281 17 C 3.548893 3.660676 1.395495 3.583536 4.888896 18 C 3.671031 4.426060 5.880671 4.269966 2.216375 19 C 4.441251 4.372683 2.449622 4.853328 5.829661 20 C 4.723399 4.816132 2.436818 4.643013 6.145141 21 C 4.797949 2.527898 3.431202 6.002865 5.394389 22 C 3.914093 4.506855 6.162545 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161399 6.512908 24 C 4.940222 5.573963 7.020011 5.312584 3.585404 25 C 5.598252 3.473945 4.010399 6.516036 6.180356 26 C 6.159377 6.719135 8.317386 6.569565 4.720264 27 C 5.225675 5.826537 7.025384 5.365127 4.128030 28 C 7.354590 7.858933 9.422856 7.643908 5.971500 29 C 6.589080 7.108352 8.299670 6.632220 5.513670 30 C 7.537821 8.027505 9.414133 7.669841 6.301562 31 C 8.921741 9.365540 10.722734 8.981858 7.721683 32 H 1.094982 2.806175 2.643842 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190198 2.642762 34 H 2.721736 1.089870 2.897504 4.203614 3.034233 35 H 2.160695 4.172801 3.509399 1.090494 2.738304 36 H 2.170084 4.239827 2.690728 1.092343 3.443631 37 H 2.162210 4.697340 4.009988 1.092015 2.722319 38 H 3.227618 2.450271 2.685505 3.766774 3.750386 39 H 3.735665 3.917089 2.133652 3.578353 4.908652 40 H 5.159248 5.044452 3.426079 5.644760 6.480119 41 H 5.604434 5.735431 3.423563 5.339640 6.999263 42 H 4.942142 2.860751 3.752314 6.229781 5.529365 43 H 4.948824 5.364553 7.159264 5.825706 3.494257 44 H 6.457687 4.457045 4.797594 7.243223 7.037840 45 H 6.334159 6.888865 8.583802 6.863600 4.839089 46 H 4.581573 5.217811 6.174406 4.623684 3.728507 47 H 8.291674 8.766758 10.410584 8.612632 6.866393 48 H 7.060890 7.545676 8.551019 6.972862 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634780 6.767560 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107009 2.428115 0.000000 21 C 3.402614 4.184873 6.871069 4.129567 4.804644 22 C 6.652760 7.247262 1.368387 8.008426 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911407 7.745878 1.475047 9.258593 9.117032 25 C 4.534745 4.152862 7.385247 5.131164 4.785214 26 C 9.126264 9.106662 2.508024 10.487704 10.473748 27 C 8.100021 7.516497 2.484482 9.396016 8.888732 28 C 10.322348 10.101152 3.778898 11.675168 11.479563 29 C 9.423557 8.688071 3.763899 10.701179 10.047574 30 C 10.454798 9.913678 4.266649 11.771451 11.286293 31 C 11.808809 11.139389 5.704549 13.109995 12.500608 32 H 2.766071 3.847358 4.314957 3.986231 4.812347 33 H 4.123164 4.470966 3.661015 5.449162 5.722546 34 H 2.941937 4.209913 4.682386 4.229709 5.209676 35 H 4.550435 3.773952 4.072068 5.566405 4.932711 36 H 3.379817 2.959411 5.335497 4.154871 3.803478 37 H 4.573620 4.590056 4.289795 5.531359 5.540836 38 H 3.962455 2.850668 4.918424 5.012228 4.164726 39 H 3.355143 1.083636 6.547202 3.873198 2.148269 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839271 2.167378 8.869559 3.400619 1.083205 42 H 3.336171 4.693485 7.096390 3.998048 5.204717 43 H 7.568386 8.282366 2.213758 8.915568 9.545275 44 H 5.408975 4.672102 8.125674 5.877827 5.187697 45 H 9.249599 9.498260 2.735426 10.614450 10.840277 46 H 7.331522 6.551554 2.673655 8.582551 7.912749 47 H 11.258271 11.134492 4.655109 12.620053 12.511607 48 H 9.762793 8.772006 4.633949 10.984693 10.096540 21 22 23 24 25 21 C 0.000000 22 C 6.838791 0.000000 23 C 4.756408 8.826556 0.000000 24 C 7.935962 2.536607 9.768555 0.000000 25 C 2.091640 7.702871 5.217591 8.163995 0.000000 26 C 9.019631 3.022337 11.072350 1.401398 9.329265 27 C 8.102213 3.766834 9.714429 1.400883 7.982248 28 C 10.096228 4.404154 12.175173 2.421992 10.203751 29 C 9.283206 4.948127 10.949271 2.422092 8.983935 30 C 10.214372 5.202875 12.118764 2.791739 10.045987 31 C 11.476844 6.616593 13.395770 4.229655 11.165116 32 H 4.769651 4.230353 4.839220 5.697246 5.924820 33 H 3.245558 3.817822 6.101949 4.694166 3.888759 34 H 2.642639 4.446220 5.187800 5.973798 4.134747 35 H 6.321477 4.870490 5.692977 4.864237 6.511049 36 H 5.984266 5.798386 4.301790 6.375709 6.461951 37 H 6.875037 4.677481 5.930379 5.330657 7.535838 38 H 3.770729 5.622572 5.056354 5.623923 3.250715 39 H 4.679931 7.217283 3.372181 7.354282 4.237070 40 H 4.581960 8.525223 2.163095 9.987339 5.830077 41 H 5.641230 9.388980 2.141594 9.781061 5.299126 42 H 1.081186 6.863222 4.882276 8.275320 3.152559 43 H 7.558659 1.079931 9.797252 2.941660 8.489008 44 H 3.136003 8.552047 5.751031 8.775862 1.080514 45 H 9.163844 2.726648 11.317424 2.162043 9.695363 46 H 7.457089 4.031384 8.803734 2.146765 7.220759 47 H 10.970496 5.067831 13.169759 3.406303 11.140348 48 H 9.612603 5.890393 11.101034 3.406751 9.088426 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152854 8.075670 7.531880 8.391885 33 H 5.793956 4.974041 6.893704 6.218445 7.075087 34 H 7.004459 6.441798 8.237020 7.763145 8.570188 35 H 6.184700 4.663344 7.125245 5.846758 6.979255 36 H 7.651416 6.350109 8.709234 7.585753 8.679475 37 H 6.461349 5.534589 7.555035 6.775373 7.690670 38 H 6.962712 5.268636 7.825769 6.358750 7.562022 39 H 8.745073 6.945779 9.631634 8.025424 9.311114 40 H 11.158243 10.231461 12.394070 11.563460 12.578620 41 H 11.162334 9.422303 12.094423 10.502082 11.793539 42 H 9.289239 8.602858 10.445416 9.838514 10.693824 43 H 2.915830 4.304333 4.246504 5.302460 5.276729 44 H 9.947863 8.450130 10.721550 9.342901 10.443874 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400787 3.328660 0.000000 34 H 9.948921 2.561726 1.782501 0.000000 35 H 8.227834 3.061641 4.270742 4.700123 0.000000 36 H 9.964096 2.502124 4.748383 4.521423 1.777446 37 H 9.003269 2.487970 4.909416 4.831387 1.774742 38 H 8.742590 4.038741 2.568721 3.507329 3.451256 39 H 10.468109 4.301945 4.513873 4.670640 3.444758 40 H 13.943658 4.520843 6.127500 4.696106 6.452393 41 H 12.943718 5.786632 6.577093 6.217059 5.484005 42 H 12.002973 4.678392 3.636195 2.534512 6.707328 43 H 6.618759 5.166374 4.632641 5.208058 5.933091 44 H 11.474921 6.864971 4.778419 5.186551 7.124945 45 H 4.587305 6.825600 5.997877 7.008149 6.640109 46 H 4.600529 5.593203 4.470906 5.942163 3.822978 47 H 2.674482 8.950906 7.788117 9.076892 8.139958 48 H 2.673190 8.068387 6.704360 8.303136 6.075093 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964524 4.801579 0.000000 39 H 3.097200 4.633679 2.389005 0.000000 40 H 4.973727 6.199902 5.988070 4.955817 0.000000 41 H 4.461146 6.230693 4.723858 2.501634 4.297755 42 H 6.204807 6.991371 4.582101 5.345895 4.213223 43 H 6.842570 5.654552 6.600933 8.272242 9.366260 44 H 7.148842 8.296948 3.767698 4.597793 6.605416 45 H 7.951038 6.661116 7.482481 9.248835 11.197180 46 H 5.534221 4.945389 4.347673 5.924017 9.469616 47 H 9.689438 8.460531 8.859902 10.691186 13.301836 48 H 7.841345 7.199104 6.451500 8.004100 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127487 0.000000 43 H 10.431396 7.514584 0.000000 44 H 5.501820 4.169017 9.341497 0.000000 45 H 11.600512 9.311733 2.266638 10.393267 0.000000 46 H 8.400498 8.025051 4.774355 7.657002 4.295509 47 H 13.147524 11.272899 4.702305 11.668658 2.461120 48 H 10.446438 10.258366 6.322360 9.332930 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909222396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3544. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2759 1903. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3361 2949. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000860 -0.000003587 -0.000002060 2 9 0.000000581 -0.000002463 -0.000000034 3 9 -0.000000230 0.000001275 0.000000715 4 8 -0.000000302 0.000001460 0.000000684 5 7 0.000000098 -0.000001303 0.000003226 6 7 0.000000068 -0.000000377 -0.000001529 7 7 -0.000000030 0.000000722 0.000003984 8 7 0.000000231 -0.000001276 0.000005410 9 7 -0.000000487 0.000002719 -0.000001260 10 6 0.000000017 0.000000043 0.000000204 11 6 0.000000310 -0.000000429 -0.000001468 12 6 0.000000285 -0.000001552 0.000001472 13 6 0.000000137 0.000000411 0.000000458 14 6 -0.000000013 0.000001079 -0.000002668 15 6 0.000000306 -0.000000712 -0.000001678 16 6 -0.000000028 -0.000000904 0.000000310 17 6 -0.000000593 0.000001941 0.000000485 18 6 0.000000501 -0.000001294 -0.000001874 19 6 0.000000034 -0.000000625 0.000000193 20 6 -0.000000627 0.000002233 0.000000884 21 6 -0.000000263 -0.000001870 0.000003893 22 6 0.000000573 -0.000002385 -0.000001933 23 6 -0.000000192 0.000000990 0.000000626 24 6 0.000000129 -0.000000324 -0.000001642 25 6 -0.000000623 -0.000000158 0.000005106 26 6 0.000000353 -0.000001061 -0.000002062 27 6 -0.000000179 0.000001270 -0.000001071 28 6 0.000000208 -0.000000262 -0.000002100 29 6 -0.000000269 0.000002064 -0.000000973 30 6 -0.000000108 0.000001275 -0.000001461 31 6 -0.000000589 0.000002053 -0.000001172 32 1 0.000000383 -0.000001441 -0.000001869 33 1 0.000000216 -0.000001431 0.000001571 34 1 0.000000465 -0.000002584 0.000001108 35 1 -0.000000297 0.000001989 -0.000002393 36 1 -0.000000202 0.000001481 -0.000002689 37 1 0.000000087 0.000000654 -0.000004016 38 1 -0.000000485 0.000001537 0.000001916 39 1 -0.000000661 0.000002940 0.000000852 40 1 0.000000359 -0.000001605 0.000000128 41 1 -0.000000778 0.000003487 0.000001094 42 1 0.000000471 -0.000003202 0.000003482 43 1 0.000000937 -0.000003706 -0.000002038 44 1 -0.000000575 0.000001006 0.000006294 45 1 0.000000666 -0.000002332 -0.000002446 46 1 -0.000000374 0.000001906 -0.000000817 47 1 0.000000323 -0.000000955 -0.000002252 48 1 -0.000000696 0.000003301 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000105 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= 2.55D-11 DEPred=-6.81D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00035 0.00282 0.00316 0.00450 0.00663 Eigenvalues --- 0.00872 0.00938 0.01317 0.01467 0.01495 Eigenvalues --- 0.01573 0.01826 0.01947 0.02090 0.02103 Eigenvalues --- 0.02149 0.02153 0.02186 0.02188 0.02196 Eigenvalues --- 0.02200 0.02209 0.02216 0.02226 0.02238 Eigenvalues --- 0.02269 0.02273 0.02283 0.02306 0.02422 Eigenvalues --- 0.02502 0.02647 0.02728 0.02854 0.04053 Eigenvalues --- 0.04903 0.05162 0.05282 0.05639 0.05700 Eigenvalues --- 0.05724 0.05818 0.06738 0.07267 0.07497 Eigenvalues --- 0.07795 0.08474 0.08850 0.09236 0.12400 Eigenvalues --- 0.14226 0.15152 0.15667 0.15955 0.15987 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16013 Eigenvalues --- 0.16039 0.16050 0.16094 0.16285 0.17229 Eigenvalues --- 0.17478 0.19622 0.20355 0.21478 0.22110 Eigenvalues --- 0.22495 0.22762 0.23087 0.23686 0.24083 Eigenvalues --- 0.24243 0.24459 0.24920 0.25003 0.25098 Eigenvalues --- 0.25381 0.25964 0.26021 0.26885 0.27896 Eigenvalues --- 0.28641 0.29040 0.29642 0.30837 0.31640 Eigenvalues --- 0.32711 0.33761 0.34070 0.34128 0.34572 Eigenvalues --- 0.34575 0.34633 0.34923 0.34963 0.35179 Eigenvalues --- 0.35476 0.35482 0.35558 0.35619 0.35687 Eigenvalues --- 0.35697 0.35762 0.35913 0.36156 0.36439 Eigenvalues --- 0.37096 0.39472 0.40740 0.42092 0.42539 Eigenvalues --- 0.43141 0.43524 0.44475 0.46026 0.46126 Eigenvalues --- 0.46604 0.46791 0.47301 0.47522 0.47667 Eigenvalues --- 0.48166 0.49208 0.49537 0.50400 0.52480 Eigenvalues --- 0.52899 0.53345 0.55057 0.56579 0.60383 Eigenvalues --- 0.63588 0.65832 1.29603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.00570824D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09237 0.90763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 0.00000 2.56161 R15 2.18842 0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84888 -0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00001 -0.00001 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00001 0.00001 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 -0.00000 -0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 0.00001 -0.00000 3.02898 D9 0.01396 -0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 0.00000 -0.00000 -1.01976 D11 1.05771 -0.00000 -0.00000 0.00000 -0.00000 1.05770 D12 3.12697 -0.00000 -0.00000 0.00000 -0.00000 3.12696 D13 1.96671 -0.00000 -0.00001 0.00001 -0.00000 1.96671 D14 -2.23901 -0.00000 -0.00001 0.00001 -0.00000 -2.23901 D15 -0.16975 -0.00000 -0.00001 0.00001 -0.00000 -0.16975 D16 -0.01977 0.00000 -0.00000 0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00001 -0.00000 0.00000 -3.01911 D19 0.12975 0.00000 0.00001 -0.00001 0.00000 0.12975 D20 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01596 0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 0.00000 -3.13330 D28 -0.00731 -0.00000 -0.00000 0.00000 -0.00000 -0.00731 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00001 0.00001 -0.00000 -0.92971 D31 1.22383 -0.00000 -0.00001 0.00001 -0.00000 1.22383 D32 -3.00988 -0.00000 -0.00001 0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00001 0.00001 -0.00000 -2.99580 D34 -0.84226 -0.00000 -0.00001 0.00001 -0.00000 -0.84226 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00001 0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00001 -0.00000 -2.96541 D38 -0.91594 -0.00000 -0.00001 0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 -0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 -0.00000 1.25926 D48 -3.04299 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 0.00000 -0.00000 0.09974 D50 1.18183 -0.00000 -0.00000 0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86188 D64 -1.28325 -0.00000 -0.00001 0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 -0.00001 0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00001 0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00512 0.00000 0.00001 -0.00000 0.00000 0.00513 D86 -3.12670 0.00000 -0.00000 -0.00000 -0.00000 -3.12671 D87 3.13892 0.00000 0.00001 -0.00000 0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 -0.00002 -0.00001 -0.00003 -2.95752 D90 0.18417 -0.00000 -0.00002 -0.00001 -0.00003 0.18413 D91 0.19219 -0.00000 -0.00002 -0.00001 -0.00003 0.19216 D92 -2.94934 -0.00000 -0.00002 -0.00001 -0.00003 -2.94937 D93 3.14106 0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.526962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758477 -1.549779 2.613151 2 9 0 -3.555806 -0.925779 1.739882 3 9 0 -6.938356 -0.987060 -1.492553 4 8 0 -0.783354 0.307715 -1.220971 5 7 0 -2.204885 2.004740 0.785064 6 7 0 1.569472 -1.036506 0.238544 7 7 0 -1.995508 2.742858 -0.324594 8 7 0 -3.831054 3.466078 0.764911 9 7 0 8.697606 0.778793 -1.731833 10 6 0 -1.506805 -0.179102 -0.116116 11 6 0 -0.867425 -1.537319 0.291539 12 6 0 -1.388670 0.834265 1.047754 13 6 0 -2.976218 -0.397396 -0.489826 14 6 0 -0.783725 -2.490944 -0.902957 15 6 0 0.499032 -1.348837 0.899822 16 6 0 -3.934696 -0.765128 0.452714 17 6 0 -3.419995 -0.236709 -1.803084 18 6 0 2.669531 -0.932283 1.066358 19 6 0 -5.270006 -0.969416 0.152026 20 6 0 -4.751635 -0.432629 -2.158579 21 6 0 -3.307932 2.438368 1.413209 22 6 0 2.416820 -1.173175 2.389457 23 6 0 -5.651480 -0.795723 -1.169778 24 6 0 3.974363 -0.574139 0.479066 25 6 0 -2.994496 3.608089 -0.292215 26 6 0 5.158466 -0.666067 1.222952 27 6 0 4.034985 -0.132651 -0.849048 28 6 0 6.375826 -0.316955 0.660376 29 6 0 5.247869 0.217471 -1.423055 30 6 0 6.421634 0.126965 -0.666851 31 6 0 7.682352 0.488005 -1.256633 32 1 0 -1.519061 -1.968856 1.058436 33 1 0 -0.344498 1.144784 1.133297 34 1 0 -1.720153 0.407360 1.994163 35 1 0 -0.125939 -2.073298 -1.665890 36 1 0 -1.773975 -2.651232 -1.335307 37 1 0 -0.383420 -3.454986 -0.582215 38 1 0 -1.027229 1.242328 -1.341110 39 1 0 -2.694802 0.040886 -2.558928 40 1 0 -5.980316 -1.250627 0.919220 41 1 0 -5.092961 -0.308909 -3.179129 42 1 0 -3.676123 1.985231 2.323191 43 1 0 3.096199 -1.142923 3.228373 44 1 0 -3.115924 4.364884 -1.053810 45 1 0 5.135619 -1.023971 2.246428 46 1 0 3.118277 -0.065592 -1.422800 47 1 0 7.289894 -0.391302 1.238492 48 1 0 5.291625 0.561290 -2.450367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445786 0.000000 3 F 8.741551 4.679107 0.000000 4 O 4.530785 4.239651 6.295574 0.000000 5 N 4.975743 3.365206 6.045177 2.987443 0.000000 6 N 2.561234 5.341793 8.682298 3.077809 4.877872 7 N 5.885704 4.489487 6.301442 2.864041 1.349073 8 N 7.045467 4.507188 5.880639 4.817412 2.186399 9 N 9.345100 12.849298 15.737179 9.506393 11.256199 10 C 3.802520 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114333 6.351534 2.387238 3.818187 12 C 3.569926 2.876330 6.369411 2.406403 1.450939 13 C 4.990431 2.363622 4.129371 2.416693 2.826757 14 C 3.953125 4.137483 6.363079 2.816669 5.008022 15 C 1.744473 4.162497 7.821067 2.981013 4.309387 16 C 5.225806 1.351358 3.585428 3.726012 3.282510 17 C 6.219880 3.611906 3.610862 2.754474 3.633056 18 C 2.534955 6.261669 9.942964 4.323412 5.697821 19 C 6.537321 2.337022 2.342722 4.862739 4.317558 20 C 7.374196 4.107456 2.352177 4.144209 4.592574 21 C 5.820726 3.389047 5.775552 4.225172 1.341384 22 C 1.715217 6.012937 10.130349 5.046716 5.833813 23 C 7.481090 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643085 11.097082 5.128710 6.702787 25 C 7.009248 5.000045 6.173349 4.079731 2.086802 26 C 4.698244 8.733452 12.402020 6.498172 7.844991 27 C 4.972984 8.059262 11.025349 4.852694 6.795199 28 C 6.073532 10.008662 13.503763 7.428563 8.890130 29 C 6.290371 9.424218 12.245808 6.035283 7.975817 30 C 6.755829 10.317458 13.431761 7.228526 8.947119 31 C 8.189495 11.716402 14.696823 8.467701 10.209136 32 H 2.789256 2.387615 6.069615 3.304502 4.041603 33 H 3.266066 3.868808 7.410723 2.536899 2.078901 34 H 3.218252 2.282880 6.428938 3.350314 2.061191 35 H 4.400733 4.967903 6.900651 2.509854 5.192262 36 H 4.818385 3.950809 5.428170 3.122462 5.134173 37 H 3.891543 4.674724 7.063042 3.837430 5.915724 38 H 5.159534 4.537279 6.319378 0.973350 2.547305 39 H 6.419171 4.489492 4.494617 2.348395 3.908839 40 H 6.954871 2.580167 2.608440 5.832431 4.986912 41 H 8.326439 5.190380 2.590350 4.773606 5.422986 42 H 5.678560 2.971314 5.834088 4.872704 2.128557 43 H 2.451321 6.819965 11.090705 6.078811 6.631669 44 H 7.964975 5.999110 6.591417 4.682889 3.127575 45 H 4.423836 8.706727 12.639708 6.987882 8.074136 46 H 4.905136 7.435446 10.099002 3.924643 6.123478 47 H 6.774301 10.870430 14.500229 8.468466 9.802930 48 H 7.116547 9.901848 12.364758 6.203313 8.291515 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050958 2.253730 0.000000 9 N 7.614984 10.962690 13.054599 0.000000 10 C 3.213162 2.969873 4.411993 10.375843 0.000000 11 C 2.488391 4.469017 5.834480 10.047299 1.555552 12 C 3.592383 2.427822 3.601622 10.462416 1.547728 13 C 4.647826 3.293978 4.151089 11.798482 1.531824 14 C 2.992650 5.403296 6.895949 10.063491 2.546876 15 C 1.296411 4.946099 6.476978 8.869557 2.534520 16 C 5.515015 4.082968 4.243974 12.912436 2.561572 17 C 5.450019 3.618413 4.524842 12.160287 2.551367 18 C 1.380677 6.099509 7.854557 6.862604 4.405373 19 C 6.840355 4.972975 4.703171 14.202090 3.854631 20 C 6.787287 4.587314 4.959252 13.510431 3.842506 21 C 6.102758 2.198893 1.322927 12.521119 3.526194 22 C 2.315838 6.493846 7.949701 7.761668 4.760348 23 C 7.360945 5.157715 5.021944 14.446151 4.320736 24 C 2.460718 6.876605 8.793725 5.387720 5.527522 25 C 6.533282 1.321987 1.355548 12.115390 4.072720 26 C 3.739941 8.074343 9.904337 4.831552 6.815869 27 C 2.842281 6.701526 8.799448 4.832192 5.590240 28 C 4.878190 8.967266 10.885893 3.509130 7.921984 29 C 4.226579 7.749239 9.887744 3.508719 6.891370 30 C 5.071181 8.820903 10.877373 2.595980 7.953436 31 C 6.475105 9.980683 12.062922 1.158064 9.283664 32 H 3.328744 4.933562 5.913542 10.941457 2.140781 33 H 3.036757 2.721236 4.204782 9.492237 2.159784 34 H 3.998572 3.302575 3.914424 11.070262 2.200621 35 H 2.752494 5.337576 7.093754 9.273280 2.810083 36 H 4.032739 5.492434 6.787045 11.026165 2.769338 37 H 3.215039 6.409249 7.848698 10.085214 3.494375 38 H 3.798849 2.054862 4.152328 9.743713 1.936768 39 H 5.212548 3.575180 4.906212 11.446202 2.725264 40 H 7.583434 5.776997 5.185600 15.052841 4.715123 41 H 7.523158 5.201525 5.603427 13.908900 4.717988 42 H 6.402571 3.226334 2.155260 13.076998 3.916694 43 H 3.358764 7.324503 8.677463 7.724791 5.770806 44 H 7.266233 2.101917 2.151048 12.364436 4.910839 45 H 4.092574 8.464759 10.136896 5.635980 7.100508 46 H 2.470128 5.936686 8.096417 5.651319 4.807462 47 H 5.842894 9.923955 11.780456 3.489070 8.902915 48 H 4.861853 7.898130 10.099459 3.487736 7.226033 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059517 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167083 3.065025 1.393660 3.839909 4.494282 17 C 3.548894 3.660675 1.395495 3.583535 4.888896 18 C 3.671031 4.426064 5.880671 4.269965 2.216375 19 C 4.441250 4.372683 2.449622 4.853324 5.829662 20 C 4.723400 4.816131 2.436818 4.643011 6.145141 21 C 4.797948 2.527898 3.431200 6.002863 5.394391 22 C 3.914093 4.506855 6.162545 4.777028 2.434704 23 C 5.056936 5.074038 2.788912 5.161396 6.512909 24 C 4.940221 5.573969 7.020012 5.312583 3.585404 25 C 5.598252 3.473945 4.010398 6.516035 6.180356 26 C 6.159380 6.719128 8.317383 6.569574 4.720266 27 C 5.225672 5.826561 7.025389 5.365111 4.128028 28 C 7.354591 7.858930 9.422854 7.643914 5.971502 29 C 6.589077 7.108375 8.299674 6.632205 5.513668 30 C 7.537820 8.027516 9.414134 7.669837 6.301562 31 C 8.921741 9.365551 10.722735 8.981854 7.721683 32 H 1.094982 2.806173 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642763 34 H 2.721736 1.089870 2.897504 4.203613 3.034236 35 H 2.160695 4.172802 3.509396 1.090494 2.738304 36 H 2.170084 4.239827 2.690726 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722319 38 H 3.227618 2.450271 2.685505 3.766775 3.750385 39 H 3.735666 3.917089 2.133652 3.578354 4.908651 40 H 5.159247 5.044453 3.426079 5.644755 6.480120 41 H 5.604434 5.735430 3.423563 5.339639 6.999262 42 H 4.942140 2.860751 3.752311 6.229778 5.529367 43 H 4.948823 5.364552 7.159264 5.825707 3.494256 44 H 6.457686 4.457045 4.797594 7.243223 7.037840 45 H 6.334165 6.888847 8.583798 6.863619 4.839094 46 H 4.581567 5.217849 6.174415 4.623655 3.728503 47 H 8.291677 8.766748 10.410579 8.612643 6.866395 48 H 7.060885 7.545708 8.551025 6.972840 6.151528 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767559 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402612 4.184870 6.871074 4.129565 4.804640 22 C 6.652762 7.247260 1.368387 8.008428 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745876 1.475047 9.258594 9.117030 25 C 4.534746 4.152860 7.385249 5.131164 4.785212 26 C 9.126263 9.106659 2.508024 10.487704 10.473745 27 C 8.100026 7.516498 2.484482 9.396019 8.888731 28 C 10.322348 10.101148 3.778898 11.675168 11.479559 29 C 9.423562 8.688071 3.763899 10.701182 10.047572 30 C 10.454800 9.913675 4.266649 11.771452 11.286290 31 C 11.808812 11.139387 5.704549 13.109996 12.500604 32 H 2.766072 3.847360 4.314957 3.986233 4.812350 33 H 4.123164 4.470966 3.661019 5.449162 5.722546 34 H 2.941937 4.209913 4.682392 4.229709 5.209676 35 H 4.550431 3.773948 4.072069 5.566399 4.932707 36 H 3.379812 2.959412 5.335497 4.154865 3.803477 37 H 4.573617 4.590056 4.289794 5.531356 5.540836 38 H 3.962456 2.850667 4.918422 5.012228 4.164725 39 H 3.355143 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839270 2.167378 8.869557 3.400619 1.083205 42 H 3.336168 4.693480 7.096397 3.998044 5.204712 43 H 7.568388 8.282365 2.213758 8.915571 9.545274 44 H 5.408976 4.672101 8.125675 5.877828 5.187696 45 H 9.249596 9.498256 2.735427 10.614449 10.840275 46 H 7.331530 6.551557 2.673655 8.582556 7.912749 47 H 11.258269 11.134487 4.655109 12.620052 12.511603 48 H 9.762800 8.772007 4.633949 10.984697 10.096538 21 22 23 24 25 21 C 0.000000 22 C 6.838793 0.000000 23 C 4.756405 8.826556 0.000000 24 C 7.935971 2.536607 9.768554 0.000000 25 C 2.091640 7.702869 5.217590 8.164000 0.000000 26 C 9.019623 3.022336 11.072349 1.401398 9.329251 27 C 8.102244 3.766837 9.714429 1.400883 7.982280 28 C 10.096224 4.404153 12.175171 2.421992 10.203742 29 C 9.283238 4.948130 10.949271 2.422093 8.983967 30 C 10.214386 5.202876 12.118762 2.791740 10.045999 31 C 11.476860 6.616595 13.395768 4.229656 11.165129 32 H 4.769649 4.230353 4.839222 5.697246 5.924819 33 H 3.245558 3.817820 6.101949 4.694174 3.888759 34 H 2.642639 4.446222 5.187800 5.973807 4.134747 35 H 6.321475 4.870491 5.692972 4.864236 6.511049 36 H 5.984262 5.798386 4.301786 6.375708 6.461951 37 H 6.875035 4.677482 5.930377 5.330654 7.535837 38 H 3.770728 5.622568 5.056353 5.623924 3.250714 39 H 4.679927 7.217281 3.372181 7.354279 4.237067 40 H 4.581959 8.525226 2.163095 9.987342 5.830078 41 H 5.641226 9.388979 2.141594 9.781058 5.299123 42 H 1.081186 6.863226 4.882271 8.275331 3.152559 43 H 7.558661 1.079931 9.797253 2.941662 8.489005 44 H 3.136003 8.552043 5.751031 8.775866 1.080514 45 H 9.163820 2.726644 11.317424 2.162044 9.695332 46 H 7.457139 4.031388 8.803735 2.146765 7.220813 47 H 10.970481 5.067829 13.169756 3.406303 11.140326 48 H 9.612648 5.890396 11.101034 3.406752 9.088476 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805416 6.152850 8.075672 7.531877 8.391885 33 H 5.793947 4.974073 6.893700 6.218474 7.075100 34 H 7.004456 6.441821 8.237020 7.763167 8.570199 35 H 6.184710 4.663328 7.125252 5.846743 6.979252 36 H 7.651425 6.350095 8.709240 7.585740 8.679471 37 H 6.461362 5.534565 7.555044 6.775350 7.690663 38 H 6.962701 5.268653 7.825762 6.358766 7.562025 39 H 8.745068 6.945778 9.631628 8.025422 9.311110 40 H 11.158244 10.231465 12.394071 11.563464 12.578622 41 H 11.162331 9.422300 12.094418 10.502077 11.793533 42 H 9.289233 8.602889 10.445415 9.838545 10.693839 43 H 2.915827 4.304338 4.246503 5.302466 5.276733 44 H 9.947846 8.450162 10.721538 9.342934 10.443884 45 H 1.084491 3.404089 2.133904 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400800 3.328657 0.000000 34 H 9.948933 2.561723 1.782501 0.000000 35 H 8.227830 3.061641 4.270745 4.700124 0.000000 36 H 9.964092 2.502124 4.748384 4.521421 1.777446 37 H 9.003261 2.487970 4.909417 4.831386 1.774742 38 H 8.742594 4.038741 2.568721 3.507330 3.451258 39 H 10.468104 4.301948 4.513872 4.670640 3.444756 40 H 13.943660 4.520843 6.127501 4.696106 6.452387 41 H 12.943712 5.786635 6.577092 6.217059 5.484001 42 H 12.002990 4.678389 3.636196 2.534513 6.707326 43 H 6.618762 5.166374 4.632639 5.208061 5.933092 44 H 11.474934 6.864971 4.778419 5.186551 7.124945 45 H 4.587305 6.825606 5.997853 7.008135 6.640129 46 H 4.600529 5.593197 4.470956 5.942198 3.822945 47 H 2.674482 8.950910 7.788104 9.076885 8.139971 48 H 2.673190 8.068382 6.704401 8.303166 6.075069 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964527 4.801580 0.000000 39 H 3.097204 4.633681 2.389004 0.000000 40 H 4.973720 6.199898 5.988070 4.955817 0.000000 41 H 4.461146 6.230693 4.723857 2.501634 4.297755 42 H 6.204802 6.991368 4.582100 5.345891 4.213220 43 H 6.842570 5.654553 6.600929 8.272240 9.366264 44 H 7.148843 8.296948 3.767697 4.597790 6.605418 45 H 7.951056 6.661145 7.482462 9.248830 11.197181 46 H 5.534195 4.945347 4.347706 5.924019 9.469622 47 H 9.689450 8.460548 8.859889 10.691180 13.301836 48 H 7.841324 7.199069 6.451525 8.004100 11.903520 41 42 43 44 45 41 H 0.000000 42 H 6.127482 0.000000 43 H 10.431395 7.514588 0.000000 44 H 5.501817 4.169017 9.341493 0.000000 45 H 11.600510 9.311712 2.266627 10.393233 0.000000 46 H 8.400495 8.025097 4.774363 7.657058 4.295509 47 H 13.147519 11.272888 4.702301 11.668633 2.461119 48 H 10.446433 10.258409 6.322367 9.332983 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907701283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3461 2661. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000861 -0.000003479 -0.000002063 2 9 0.000000536 -0.000002428 -0.000000104 3 9 -0.000000302 0.000001272 0.000000715 4 8 -0.000000332 0.000001463 0.000000673 5 7 0.000000060 -0.000001157 0.000003092 6 7 0.000000204 -0.000000335 -0.000001602 7 7 -0.000000182 0.000000373 0.000004085 8 7 0.000000064 -0.000001123 0.000005444 9 7 -0.000000500 0.000002746 -0.000001232 10 6 -0.000000046 0.000000024 0.000000277 11 6 0.000000241 -0.000000443 -0.000001521 12 6 0.000000180 -0.000001404 0.000001479 13 6 -0.000000042 0.000000361 0.000000381 14 6 -0.000000035 0.000001046 -0.000002705 15 6 0.000000242 -0.000000815 -0.000001572 16 6 0.000000130 -0.000000876 0.000000262 17 6 -0.000000461 0.000001924 0.000000685 18 6 0.000000423 -0.000001272 -0.000001767 19 6 0.000000109 -0.000000610 0.000000300 20 6 -0.000000573 0.000002247 0.000000823 21 6 0.000000086 -0.000002076 0.000003914 22 6 0.000000625 -0.000002459 -0.000001955 23 6 -0.000000231 0.000000995 0.000000586 24 6 0.000000152 -0.000000331 -0.000001641 25 6 -0.000000481 -0.000000077 0.000005112 26 6 0.000000365 -0.000001123 -0.000002074 27 6 -0.000000200 0.000001325 -0.000001082 28 6 0.000000196 -0.000000348 -0.000002017 29 6 -0.000000356 0.000002130 -0.000000971 30 6 -0.000000162 0.000001277 -0.000001435 31 6 -0.000000448 0.000002069 -0.000001264 32 1 0.000000417 -0.000001444 -0.000001891 33 1 0.000000205 -0.000001439 0.000001577 34 1 0.000000490 -0.000002581 0.000001075 35 1 -0.000000283 0.000002001 -0.000002396 36 1 -0.000000172 0.000001485 -0.000002674 37 1 0.000000096 0.000000656 -0.000004012 38 1 -0.000000447 0.000001521 0.000001905 39 1 -0.000000677 0.000002905 0.000000852 40 1 0.000000330 -0.000001596 0.000000137 41 1 -0.000000801 0.000003475 0.000001072 42 1 0.000000454 -0.000003137 0.000003499 43 1 0.000000926 -0.000003705 -0.000002087 44 1 -0.000000603 0.000001033 0.000006266 45 1 0.000000666 -0.000002401 -0.000002487 46 1 -0.000000379 0.000001961 -0.000000795 47 1 0.000000347 -0.000001005 -0.000002281 48 1 -0.000000694 0.000003375 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000041 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= 8.64D-12 DEPred=-4.53D-11 R=-1.91D-01 Trust test=-1.91D-01 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00062 0.00265 0.00351 0.00454 0.00580 Eigenvalues --- 0.00836 0.00922 0.01249 0.01460 0.01492 Eigenvalues --- 0.01569 0.01824 0.01945 0.02090 0.02103 Eigenvalues --- 0.02149 0.02154 0.02184 0.02187 0.02195 Eigenvalues --- 0.02200 0.02207 0.02214 0.02225 0.02237 Eigenvalues --- 0.02272 0.02273 0.02283 0.02305 0.02402 Eigenvalues --- 0.02463 0.02504 0.02683 0.02814 0.04055 Eigenvalues --- 0.04872 0.05122 0.05275 0.05638 0.05692 Eigenvalues --- 0.05714 0.05828 0.06711 0.07031 0.07141 Eigenvalues --- 0.07747 0.08395 0.08774 0.09209 0.12242 Eigenvalues --- 0.13502 0.14938 0.15562 0.15956 0.15990 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16012 Eigenvalues --- 0.16033 0.16041 0.16094 0.16264 0.17227 Eigenvalues --- 0.17435 0.19504 0.20135 0.20691 0.22094 Eigenvalues --- 0.22427 0.22759 0.23134 0.23725 0.24043 Eigenvalues --- 0.24245 0.24440 0.24897 0.24995 0.25071 Eigenvalues --- 0.25367 0.25966 0.25990 0.26880 0.27901 Eigenvalues --- 0.28219 0.28986 0.29549 0.30683 0.31426 Eigenvalues --- 0.32516 0.33660 0.34012 0.34093 0.34538 Eigenvalues --- 0.34571 0.34621 0.34904 0.34943 0.35095 Eigenvalues --- 0.35459 0.35481 0.35510 0.35610 0.35647 Eigenvalues --- 0.35696 0.35762 0.35909 0.36149 0.36419 Eigenvalues --- 0.36980 0.39458 0.40555 0.42095 0.42325 Eigenvalues --- 0.42781 0.43414 0.44261 0.45783 0.46130 Eigenvalues --- 0.46501 0.46795 0.47284 0.47533 0.47685 Eigenvalues --- 0.48152 0.48760 0.49543 0.50172 0.52453 Eigenvalues --- 0.52887 0.53315 0.55073 0.56577 0.60247 Eigenvalues --- 0.63456 0.65727 1.29712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.04933581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81064 0.18936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 -0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 -0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 -0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11377 0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 -0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 -0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 -0.00000 0.00001 0.00001 0.00622 D2 -3.13857 0.00000 -0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00001 -0.00001 -0.00611 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 -0.00000 0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 0.00000 -0.00001 -0.00001 1.05770 D12 3.12696 -0.00000 0.00000 -0.00001 -0.00000 3.12696 D13 1.96671 -0.00000 0.00000 -0.00001 -0.00001 1.96669 D14 -2.23901 -0.00000 0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16975 -0.00000 0.00000 -0.00001 -0.00001 -0.16977 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 0.00000 0.00000 3.12909 D18 -3.01911 -0.00000 -0.00000 0.00001 0.00001 -3.01910 D19 0.12975 0.00000 -0.00000 0.00001 0.00001 0.12976 D20 -0.00440 -0.00000 0.00000 -0.00001 -0.00001 -0.00441 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 -0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00731 -0.00000 0.00000 -0.00001 -0.00000 -0.00732 D29 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20721 0.00000 0.00000 -0.00001 -0.00001 1.20720 D36 1.16423 -0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00001 -0.00001 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00001 -0.00001 0.88159 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00001 -0.00001 2.96503 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 0.00001 0.00001 0.00513 D86 -3.12671 0.00000 0.00000 0.00000 0.00000 -3.12671 D87 3.13893 0.00000 -0.00000 0.00001 0.00001 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95752 0.00000 0.00001 0.00000 0.00001 -2.95751 D90 0.18413 0.00000 0.00001 0.00000 0.00001 0.18414 D91 0.19216 0.00000 0.00001 0.00001 0.00001 0.19217 D92 -2.94937 0.00000 0.00001 0.00001 0.00001 -2.94936 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12070 D105 3.13523 0.00000 -0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 -0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.702817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758485 -1.549770 2.613159 2 9 0 -3.555813 -0.925786 1.739878 3 9 0 -6.938344 -0.987071 -1.492578 4 8 0 -0.783349 0.307728 -1.220954 5 7 0 -2.204898 2.004743 0.785074 6 7 0 1.569475 -1.036503 0.238549 7 7 0 -1.995513 2.742866 -0.324580 8 7 0 -3.831079 3.466067 0.764903 9 7 0 8.697608 0.778769 -1.731854 10 6 0 -1.506805 -0.179094 -0.116105 11 6 0 -0.867422 -1.537310 0.291551 12 6 0 -1.388681 0.834271 1.047768 13 6 0 -2.976214 -0.397392 -0.489824 14 6 0 -0.783725 -2.490937 -0.902944 15 6 0 0.499035 -1.348827 0.899831 16 6 0 -3.934697 -0.765132 0.452709 17 6 0 -3.419985 -0.236703 -1.803084 18 6 0 2.669536 -0.932279 1.066360 19 6 0 -5.270004 -0.969424 0.152012 20 6 0 -4.751621 -0.432627 -2.158588 21 6 0 -3.307957 2.438360 1.413205 22 6 0 2.416826 -1.173161 2.389461 23 6 0 -5.651471 -0.795729 -1.169794 24 6 0 3.974367 -0.574140 0.479064 25 6 0 -2.994510 3.608086 -0.292213 26 6 0 5.158473 -0.666077 1.222945 27 6 0 4.034985 -0.132648 -0.849048 28 6 0 6.375833 -0.316971 0.660364 29 6 0 5.247869 0.217469 -1.423061 30 6 0 6.421637 0.126952 -0.666862 31 6 0 7.682354 0.487986 -1.256649 32 1 0 -1.519058 -1.968847 1.058449 33 1 0 -0.344510 1.144793 1.133317 34 1 0 -1.720167 0.407364 1.994174 35 1 0 -0.125941 -2.073290 -1.665879 36 1 0 -1.773975 -2.651227 -1.335292 37 1 0 -0.383417 -3.454977 -0.582202 38 1 0 -1.027226 1.242341 -1.341093 39 1 0 -2.694788 0.040899 -2.558924 40 1 0 -5.980317 -1.250642 0.919200 41 1 0 -5.092941 -0.308906 -3.179140 42 1 0 -3.676155 1.985218 2.323181 43 1 0 3.096206 -1.142904 3.228376 44 1 0 -3.115935 4.364882 -1.053808 45 1 0 5.135629 -1.023986 2.246419 46 1 0 3.118275 -0.065582 -1.422796 47 1 0 7.289902 -0.391326 1.238474 48 1 0 5.291622 0.561291 -2.450371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445801 0.000000 3 F 8.741561 4.679107 0.000000 4 O 4.530780 4.239651 6.295574 0.000000 5 N 4.975751 3.365208 6.045177 2.987442 0.000000 6 N 2.561234 5.341800 8.682294 3.077805 4.877884 7 N 5.885706 4.489491 6.301447 2.864041 1.349073 8 N 7.045479 4.507186 5.880625 4.817406 2.186399 9 N 9.345100 12.849309 15.737167 9.506389 11.256223 10 C 3.802522 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114331 6.351533 2.387238 3.818187 12 C 3.569933 2.876331 6.369412 2.406403 1.450939 13 C 4.990437 2.363621 4.129371 2.416693 2.826756 14 C 3.953124 4.137472 6.363067 2.816674 5.008021 15 C 1.744473 4.162503 7.821067 2.981008 4.309391 16 C 5.225817 1.351358 3.585428 3.726012 3.282511 17 C 6.219884 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261680 9.942964 4.323405 5.697835 19 C 6.537333 2.337022 2.342722 4.862739 4.317559 20 C 7.374201 4.107456 2.352176 4.144209 4.592572 21 C 5.820740 3.389045 5.775540 4.225167 1.341384 22 C 1.715217 6.012950 10.130354 5.046707 5.833821 23 C 7.481099 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643096 11.097078 5.128705 6.702805 25 C 7.009254 5.000045 6.173343 4.079726 2.086802 26 C 4.698244 8.733467 12.402019 6.498167 7.845013 27 C 4.972983 8.059269 11.025340 4.852688 6.795214 28 C 6.073532 10.008676 13.503759 7.428559 8.890154 29 C 6.290371 9.424225 12.245797 6.035278 7.975834 30 C 6.755829 10.317469 13.431752 7.228521 8.947140 31 C 8.189495 11.716413 14.696812 8.467697 10.209159 32 H 2.789256 2.387613 6.069620 3.304503 4.041600 33 H 3.266068 3.868809 7.410723 2.536898 2.078901 34 H 3.218265 2.282882 6.428939 3.350314 2.061191 35 H 4.400733 4.967894 6.900633 2.509859 5.192262 36 H 4.818384 3.950792 5.428154 3.122471 5.134170 37 H 3.891541 4.674715 7.063031 3.837434 5.915723 38 H 5.159530 4.537280 6.319378 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348395 3.908836 40 H 6.954885 2.580167 2.608440 5.832431 4.986914 41 H 8.326444 5.190380 2.590350 4.773606 5.422984 42 H 5.678579 2.971307 5.834071 4.872699 2.128557 43 H 2.451320 6.819980 11.090712 6.078801 6.631675 44 H 7.964979 5.999112 6.591413 4.682884 3.127576 45 H 4.423837 8.706743 12.639710 6.987877 8.074160 46 H 4.905136 7.435449 10.098990 3.924636 6.123487 47 H 6.774301 10.870446 14.500226 8.468462 9.802956 48 H 7.116547 9.901853 12.364743 6.203308 8.291530 6 7 8 9 10 6 N 0.000000 7 N 5.225886 0.000000 8 N 7.050970 2.253730 0.000000 9 N 7.614984 10.962706 13.054630 0.000000 10 C 3.213165 2.969874 4.411987 10.375846 0.000000 11 C 2.488390 4.469017 5.834476 10.047298 1.555552 12 C 3.592397 2.427822 3.601621 10.462437 1.547728 13 C 4.647825 3.293980 4.151079 11.798479 1.531824 14 C 2.992646 5.403298 6.895939 10.063485 2.546875 15 C 1.296412 4.946100 6.476982 8.869556 2.534520 16 C 5.515017 4.082972 4.243966 12.912438 2.561572 17 C 5.450014 3.618415 4.524827 12.160276 2.551367 18 C 1.380677 6.099515 7.854573 6.862604 4.405375 19 C 6.840356 4.972980 4.703161 14.202088 3.854631 20 C 6.787281 4.587317 4.959235 13.510416 3.842505 21 C 6.102772 2.198893 1.322927 12.521151 3.526188 22 C 2.315838 6.493845 7.949714 7.761668 4.760348 23 C 7.360942 5.157720 5.021931 14.446142 4.320736 24 C 2.460718 6.876615 8.793746 5.387720 5.527525 25 C 6.533290 1.321987 1.355548 12.115413 4.072716 26 C 3.739940 8.074357 9.904366 4.831552 6.815873 27 C 2.842281 6.701534 8.799463 4.832192 5.590241 28 C 4.878189 8.967282 10.885925 3.509129 7.921988 29 C 4.226579 7.749250 9.887764 3.508719 6.891372 30 C 5.071181 8.820917 10.877400 2.595980 7.953439 31 C 6.475105 9.980699 12.062951 1.158064 9.283668 32 H 3.328744 4.933561 5.913536 10.941455 2.140781 33 H 3.036775 2.721233 4.204784 9.492264 2.159783 34 H 3.998589 3.302576 3.914425 11.070287 2.200621 35 H 2.752492 5.337579 7.093746 9.273274 2.810082 36 H 4.032737 5.492436 6.787030 11.026159 2.769338 37 H 3.215034 6.409250 7.848689 10.085203 3.494375 38 H 3.798849 2.054862 4.152321 9.743715 1.936768 39 H 5.212541 3.575179 4.906196 11.446186 2.725264 40 H 7.583436 5.777003 5.185593 15.052843 4.715122 41 H 7.523150 5.201527 5.603409 13.908879 4.717988 42 H 6.402587 3.226334 2.155260 13.077035 3.916688 43 H 3.358764 7.324501 8.677477 7.724792 5.770805 44 H 7.266238 2.101917 2.151048 12.364455 4.910836 45 H 4.092572 8.464773 10.136928 5.635980 7.100513 46 H 2.470129 5.936690 8.096425 5.651319 4.807462 47 H 5.842892 9.923973 11.780492 3.489069 8.902920 48 H 4.861853 7.898138 10.099475 3.487736 7.226035 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059511 0.000000 15 C 1.507560 2.889857 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839899 4.494285 17 C 3.548894 3.660675 1.395495 3.583530 4.888894 18 C 3.671031 4.426078 5.880672 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853312 5.829665 20 C 4.723400 4.816131 2.436818 4.643004 6.145139 21 C 4.797944 2.527898 3.431190 6.002854 5.394397 22 C 3.914093 4.506862 6.162547 4.777028 2.434703 23 C 5.056935 5.074038 2.788912 5.161385 6.512909 24 C 4.940221 5.573986 7.020012 5.312579 3.585404 25 C 5.598249 3.473944 4.010392 6.516030 6.180357 26 C 6.159379 6.719148 8.317385 6.569568 4.720266 27 C 5.225671 5.826576 7.025386 5.365109 4.128028 28 C 7.354590 7.858951 9.422854 7.643907 5.971501 29 C 6.589077 7.108391 8.299670 6.632202 5.513668 30 C 7.537819 8.027535 9.414133 7.669832 6.301561 31 C 8.921739 9.365572 10.722733 8.981847 7.721682 32 H 1.094982 2.806169 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190203 2.642769 34 H 2.721738 1.089870 2.897505 4.203613 3.034246 35 H 2.160695 4.172805 3.509387 1.090494 2.738305 36 H 2.170084 4.239825 2.690718 1.092343 3.443631 37 H 2.162210 4.697341 4.009982 1.092015 2.722318 38 H 3.227619 2.450271 2.685505 3.766779 3.750382 39 H 3.735668 3.917089 2.133653 3.578355 4.908648 40 H 5.159245 5.044454 3.426079 5.644742 6.480124 41 H 5.604434 5.735430 3.423563 5.339633 6.999260 42 H 4.942136 2.860751 3.752299 6.229767 5.529375 43 H 4.948823 5.364558 7.159266 5.825707 3.494256 44 H 6.457683 4.457044 4.797588 7.243218 7.037839 45 H 6.334164 6.888867 8.583801 6.863612 4.839093 46 H 4.581567 5.217861 6.174409 4.623656 3.728503 47 H 8.291676 8.766770 10.410581 8.612635 6.866394 48 H 7.060885 7.545723 8.551019 6.972837 6.151528 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634787 6.767555 0.000000 19 C 1.383907 2.789598 7.992103 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402604 4.184857 6.871094 4.129555 4.804626 22 C 6.652770 7.247258 1.368387 8.008436 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911414 7.745870 1.475047 9.258597 9.117023 25 C 4.534743 4.152850 7.385259 5.131161 4.785202 26 C 9.126270 9.106654 2.508024 10.487709 10.473739 27 C 8.100027 7.516487 2.484482 9.396017 8.888719 28 C 10.322354 10.101141 3.778898 11.675172 11.479551 29 C 9.423562 8.688059 3.763899 10.701179 10.047558 30 C 10.454803 9.913666 4.266649 11.771452 11.286278 31 C 11.808814 11.139376 5.704549 13.109995 12.500591 32 H 2.766074 3.847366 4.314957 3.986235 4.812356 33 H 4.123165 4.470965 3.661036 5.449162 5.722545 34 H 2.941939 4.209913 4.682411 4.229710 5.209676 35 H 4.550419 3.773937 4.072067 5.566384 4.932692 36 H 3.379796 2.959409 5.335495 4.154847 3.803469 37 H 4.573609 4.590053 4.289789 5.531345 5.540830 38 H 3.962456 2.850666 4.918419 5.012228 4.164725 39 H 3.355144 1.083636 6.547193 3.873198 2.148269 40 H 2.153577 3.872235 8.656961 1.082684 3.413447 41 H 3.839270 2.167378 8.869550 3.400619 1.083205 42 H 3.336155 4.693466 7.096420 3.998029 5.204695 43 H 7.568398 8.282363 2.213758 8.915581 9.545275 44 H 5.408974 4.672092 8.125682 5.877826 5.187687 45 H 9.249606 9.498253 2.735427 10.614458 10.840272 46 H 7.331528 6.551545 2.673655 8.582551 7.912735 47 H 11.258277 11.134481 4.655109 12.620058 12.511596 48 H 9.762798 8.771993 4.633949 10.984691 10.096521 21 22 23 24 25 21 C 0.000000 22 C 6.838808 0.000000 23 C 4.756393 8.826561 0.000000 24 C 7.935995 2.536607 9.768551 0.000000 25 C 2.091641 7.702874 5.217583 8.164014 0.000000 26 C 9.019654 3.022337 11.072348 1.401398 9.329271 27 C 8.102263 3.766836 9.714422 1.400883 7.982290 28 C 10.096257 4.404154 12.175168 2.421992 10.203764 29 C 9.283260 4.948129 10.949261 2.422092 8.983981 30 C 10.214416 5.202876 12.118755 2.791740 10.046018 31 C 11.476891 6.616595 13.395759 4.229656 11.165151 32 H 4.769642 4.230354 4.839227 5.697246 5.924815 33 H 3.245562 3.817825 6.101949 4.694196 3.888759 34 H 2.642640 4.446237 5.187801 5.973828 4.134748 35 H 6.321469 4.870492 5.692956 4.864233 6.511043 36 H 5.984248 5.798386 4.301771 6.375705 6.461943 37 H 6.875028 4.677482 5.930367 5.330647 7.535832 38 H 3.770723 5.622560 5.056354 5.623923 3.250709 39 H 4.679915 7.217275 3.372181 7.354269 4.237055 40 H 4.581952 8.525238 2.163095 9.987347 5.830077 41 H 5.641212 9.388976 2.141594 9.781047 5.299112 42 H 1.081186 6.863248 4.882255 8.275359 3.152559 43 H 7.558678 1.079931 9.797259 2.941662 8.489010 44 H 3.136003 8.552045 5.751026 8.775877 1.080514 45 H 9.163854 2.726646 11.317426 2.162044 9.695355 46 H 7.457150 4.031386 8.803725 2.146765 7.220817 47 H 10.970519 5.067831 13.169755 3.406303 11.140352 48 H 9.612667 5.890395 11.101021 3.406752 9.088487 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805415 6.152850 8.075671 7.531877 8.391884 33 H 5.793971 4.974093 6.893725 6.218496 7.075125 34 H 7.004481 6.441840 8.237046 7.763187 8.570223 35 H 6.184705 4.663326 7.125246 5.846740 6.979247 36 H 7.651419 6.350093 8.709234 7.585737 8.679466 37 H 6.461352 5.534561 7.555033 6.775344 7.690654 38 H 6.962702 5.268651 7.825763 6.358765 7.562026 39 H 8.745058 6.945764 9.631617 8.025407 9.311096 40 H 11.158253 10.231465 12.394078 11.563464 12.578626 41 H 11.162321 9.422284 12.094405 10.502059 11.793516 42 H 9.289270 8.602911 10.445454 9.838571 10.693873 43 H 2.915830 4.304337 4.246505 5.302465 5.276733 44 H 9.947863 8.450169 10.721558 9.342944 10.443901 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400826 3.328652 0.000000 34 H 9.948958 2.561719 1.782501 0.000000 35 H 8.227824 3.061641 4.270754 4.700127 0.000000 36 H 9.964086 2.502123 4.748386 4.521417 1.777446 37 H 9.003250 2.487971 4.909421 4.831386 1.774742 38 H 8.742595 4.038741 2.568720 3.507329 3.451262 39 H 10.468089 4.301954 4.513871 4.670641 3.444749 40 H 13.943663 4.520845 6.127502 4.696108 6.452372 41 H 12.943693 5.786641 6.577091 6.217059 5.483986 42 H 12.003026 4.678381 3.636200 2.534514 6.707318 43 H 6.618762 5.166375 4.632641 5.208074 5.933093 44 H 11.474952 6.864967 4.778419 5.186551 7.124939 45 H 4.587305 6.825605 5.997876 7.008161 6.640123 46 H 4.600529 5.593197 4.470973 5.942212 3.822947 47 H 2.674482 8.950908 7.788130 9.076913 8.139964 48 H 2.673190 8.068381 6.704422 8.303184 6.075067 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964534 4.801583 0.000000 39 H 3.097210 4.633682 2.389003 0.000000 40 H 4.973699 6.199886 5.988071 4.955817 0.000000 41 H 4.461141 6.230688 4.723857 2.501634 4.297755 42 H 6.204783 6.991359 4.582095 5.345878 4.213207 43 H 6.842570 5.654553 6.600919 8.272234 9.366279 44 H 7.148837 8.296943 3.767692 4.597779 6.605418 45 H 7.951049 6.661133 7.482463 9.248823 11.197193 46 H 5.534196 4.945346 4.347702 5.924004 9.469619 47 H 9.689442 8.460535 8.859891 10.691169 13.301845 48 H 7.841322 7.199065 6.451524 8.004082 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127464 0.000000 43 H 10.431393 7.514613 0.000000 44 H 5.501807 4.169017 9.341494 0.000000 45 H 11.600503 9.311753 2.266633 10.393253 0.000000 46 H 8.400477 8.025111 4.774360 7.657058 4.295509 47 H 13.147507 11.272931 4.702305 11.668656 2.461119 48 H 10.446411 10.258431 6.322365 9.332990 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905565277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2811 2588. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000565 -0.000002614 -0.000001972 2 9 0.000000513 -0.000002383 -0.000000074 3 9 -0.000000310 0.000001297 0.000000743 4 8 -0.000000363 0.000001293 0.000000635 5 7 0.000000036 -0.000001159 0.000003216 6 7 0.000000096 -0.000000001 -0.000001421 7 7 -0.000000433 -0.000000045 0.000003506 8 7 -0.000000080 -0.000001465 0.000005116 9 7 -0.000000545 0.000002760 -0.000001181 10 6 0.000000190 -0.000000075 0.000000344 11 6 0.000000156 -0.000000393 -0.000001533 12 6 0.000000267 -0.000001477 0.000001472 13 6 -0.000000148 0.000000389 0.000000339 14 6 -0.000000069 0.000000951 -0.000002808 15 6 0.000000490 -0.000001507 -0.000001760 16 6 0.000000111 -0.000000937 0.000000348 17 6 -0.000000529 0.000001936 0.000000610 18 6 0.000000170 -0.000000848 -0.000001825 19 6 0.000000054 -0.000000576 0.000000202 20 6 -0.000000579 0.000002234 0.000000874 21 6 0.000000228 -0.000001762 0.000004079 22 6 0.000000929 -0.000003242 -0.000001937 23 6 -0.000000182 0.000000997 0.000000583 24 6 0.000000209 -0.000000284 -0.000001618 25 6 -0.000000266 0.000000444 0.000005796 26 6 0.000000374 -0.000001144 -0.000002074 27 6 -0.000000264 0.000001328 -0.000001152 28 6 0.000000111 -0.000000383 -0.000001785 29 6 -0.000000467 0.000002067 -0.000000995 30 6 -0.000000171 0.000001307 -0.000001463 31 6 -0.000000228 0.000002118 -0.000001414 32 1 0.000000418 -0.000001425 -0.000001907 33 1 0.000000224 -0.000001401 0.000001620 34 1 0.000000459 -0.000002609 0.000001038 35 1 -0.000000276 0.000002016 -0.000002387 36 1 -0.000000133 0.000001457 -0.000002668 37 1 0.000000112 0.000000679 -0.000004024 38 1 -0.000000441 0.000001593 0.000001901 39 1 -0.000000629 0.000002888 0.000000887 40 1 0.000000355 -0.000001585 0.000000164 41 1 -0.000000805 0.000003479 0.000001069 42 1 0.000000457 -0.000003111 0.000003495 43 1 0.000000976 -0.000003764 -0.000002112 44 1 -0.000000594 0.000000985 0.000006242 45 1 0.000000654 -0.000002374 -0.000002489 46 1 -0.000000340 0.000001935 -0.000000783 47 1 0.000000382 -0.000000966 -0.000002269 48 1 -0.000000681 0.000003377 -0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000090 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= -2.59D-11 DEPred=-7.70D-12 R= 3.37D+00 Trust test= 3.37D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00061 0.00269 0.00392 0.00451 0.00574 Eigenvalues --- 0.00830 0.00934 0.01299 0.01479 0.01493 Eigenvalues --- 0.01570 0.01828 0.01943 0.02091 0.02104 Eigenvalues --- 0.02149 0.02154 0.02185 0.02188 0.02196 Eigenvalues --- 0.02200 0.02211 0.02216 0.02237 0.02242 Eigenvalues --- 0.02267 0.02273 0.02282 0.02303 0.02430 Eigenvalues --- 0.02504 0.02521 0.02678 0.02811 0.04053 Eigenvalues --- 0.04876 0.05084 0.05277 0.05638 0.05688 Eigenvalues --- 0.05717 0.05819 0.06724 0.07002 0.07156 Eigenvalues --- 0.07749 0.08481 0.08751 0.09222 0.12314 Eigenvalues --- 0.14079 0.15026 0.15536 0.15956 0.15990 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16014 Eigenvalues --- 0.16038 0.16041 0.16096 0.16284 0.17207 Eigenvalues --- 0.17613 0.19699 0.20355 0.20852 0.22102 Eigenvalues --- 0.22449 0.22760 0.23102 0.23725 0.24083 Eigenvalues --- 0.24246 0.24500 0.24903 0.24999 0.25082 Eigenvalues --- 0.25422 0.25969 0.26023 0.26953 0.27893 Eigenvalues --- 0.28474 0.28990 0.29623 0.30742 0.31581 Eigenvalues --- 0.32619 0.33677 0.34035 0.34090 0.34563 Eigenvalues --- 0.34570 0.34631 0.34927 0.34940 0.35168 Eigenvalues --- 0.35472 0.35482 0.35544 0.35618 0.35671 Eigenvalues --- 0.35698 0.35771 0.35908 0.36156 0.36434 Eigenvalues --- 0.37094 0.39694 0.40707 0.42096 0.42464 Eigenvalues --- 0.42937 0.43431 0.44305 0.45958 0.46119 Eigenvalues --- 0.46553 0.46766 0.47302 0.47518 0.47668 Eigenvalues --- 0.48165 0.49123 0.49571 0.50320 0.52418 Eigenvalues --- 0.52891 0.53340 0.55083 0.56552 0.60210 Eigenvalues --- 0.63410 0.65735 1.29672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.63517552D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.14244655D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84888 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94887 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00622 -0.00000 0.00000 -0.00001 -0.00001 0.00620 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00611 0.00000 0.00000 0.00001 0.00001 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00002 0.00002 1.96671 D14 -2.23903 0.00000 0.00000 0.00002 0.00002 -2.23901 D15 -0.16977 0.00000 0.00000 0.00002 0.00002 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12975 D20 -0.00441 0.00000 0.00000 0.00001 0.00001 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00001 -0.00001 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00001 0.00001 -0.00731 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00002 0.00002 -0.92970 D31 1.22382 0.00000 0.00000 0.00002 0.00002 1.22384 D32 -3.00989 -0.00000 0.00000 0.00002 0.00002 -3.00987 D33 -2.99581 0.00000 0.00000 0.00002 0.00002 -2.99579 D34 -0.84227 0.00000 0.00000 0.00002 0.00002 -0.84225 D35 1.20720 0.00000 0.00000 0.00002 0.00002 1.20722 D36 1.16422 0.00000 0.00000 0.00002 0.00002 1.16424 D37 -2.96542 0.00000 0.00000 0.00002 0.00002 -2.96541 D38 -0.91595 0.00000 0.00000 0.00002 0.00002 -0.91593 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04298 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96503 0.00000 0.00000 0.00001 0.00001 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00001 -0.00001 0.00512 D86 -3.12671 -0.00000 0.00000 -0.00000 -0.00000 -3.12671 D87 3.13893 -0.00000 0.00000 -0.00001 -0.00001 3.13892 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95751 -0.00000 0.00000 -0.00000 -0.00000 -2.95751 D90 0.18414 -0.00000 0.00000 -0.00000 -0.00000 0.18414 D91 0.19217 -0.00000 0.00000 -0.00001 -0.00001 0.19217 D92 -2.94936 -0.00000 0.00000 -0.00000 -0.00000 -2.94936 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 -0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000029 0.000004 NO Predicted change in Energy=-2.928450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758471 -1.549788 2.613146 2 9 0 -3.555800 -0.925766 1.739887 3 9 0 -6.938366 -0.987048 -1.492532 4 8 0 -0.783357 0.307700 -1.220985 5 7 0 -2.204870 2.004738 0.785053 6 7 0 1.569469 -1.036515 0.238541 7 7 0 -1.995503 2.742848 -0.324612 8 7 0 -3.831031 3.466085 0.764912 9 7 0 8.697600 0.778823 -1.731815 10 6 0 -1.506804 -0.179110 -0.116125 11 6 0 -0.867427 -1.537329 0.291531 12 6 0 -1.388658 0.834260 1.047741 13 6 0 -2.976220 -0.397399 -0.489826 14 6 0 -0.783727 -2.490953 -0.902965 15 6 0 0.499028 -1.348848 0.899817 16 6 0 -3.934696 -0.765120 0.452721 17 6 0 -3.420002 -0.236718 -1.803083 18 6 0 2.669527 -0.932290 1.066356 19 6 0 -5.270008 -0.969402 0.152040 20 6 0 -4.751645 -0.432632 -2.158571 21 6 0 -3.307907 2.438375 1.413210 22 6 0 2.416814 -1.173185 2.389455 23 6 0 -5.651488 -0.795716 -1.169764 24 6 0 3.974358 -0.574140 0.479069 25 6 0 -2.994485 3.608085 -0.292224 26 6 0 5.158460 -0.666072 1.222955 27 6 0 4.034980 -0.132641 -0.849042 28 6 0 6.375821 -0.316952 0.660383 29 6 0 5.247864 0.217489 -1.423045 30 6 0 6.421629 0.126979 -0.666840 31 6 0 7.682346 0.488028 -1.256618 32 1 0 -1.519066 -1.968865 1.058427 33 1 0 -0.344484 1.144775 1.133275 34 1 0 -1.720134 0.407360 1.994154 35 1 0 -0.125937 -2.073308 -1.665896 36 1 0 -1.773976 -2.651239 -1.335318 37 1 0 -0.383425 -3.454996 -0.582222 38 1 0 -1.027230 1.242314 -1.341127 39 1 0 -2.694811 0.040869 -2.558933 40 1 0 -5.980316 -1.250606 0.919238 41 1 0 -5.092975 -0.308917 -3.179120 42 1 0 -3.676088 1.985246 2.323199 43 1 0 3.096191 -1.142931 3.228372 44 1 0 -3.115918 4.364876 -1.053822 45 1 0 5.135613 -1.023985 2.246428 46 1 0 3.118272 -0.065579 -1.422794 47 1 0 7.289888 -0.391301 1.238499 48 1 0 5.291620 0.561317 -2.450354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445775 0.000000 3 F 8.741542 4.679107 0.000000 4 O 4.530790 4.239651 6.295573 0.000000 5 N 4.975737 3.365200 6.045176 2.987444 0.000000 6 N 2.561234 5.341788 8.682299 3.077811 4.877861 7 N 5.885704 4.489478 6.301433 2.864040 1.349073 8 N 7.045458 4.507181 5.880644 4.817416 2.186399 9 N 9.345099 12.849286 15.737185 9.506390 11.256169 10 C 3.802518 2.863679 5.661194 1.407507 2.463455 11 C 2.834360 3.114337 6.351534 2.387237 3.818187 12 C 3.569922 2.876328 6.369412 2.406403 1.450939 13 C 4.990426 2.363622 4.129371 2.416693 2.826757 14 C 3.953126 4.137496 6.363089 2.816664 5.008023 15 C 1.744472 4.162493 7.821065 2.981017 4.309382 16 C 5.225797 1.351358 3.585427 3.726012 3.282507 17 C 6.219877 3.611907 3.610861 2.754474 3.633059 18 C 2.534955 6.261659 9.942963 4.323414 5.697807 19 C 6.537312 2.337022 2.342722 4.862738 4.317556 20 C 7.374191 4.107457 2.352176 4.144209 4.592576 21 C 5.820715 3.389043 5.775560 4.225176 1.341384 22 C 1.715217 6.012925 10.130343 5.046721 5.833803 23 C 7.481083 3.588160 1.340464 4.991878 4.852115 24 C 3.980968 7.643074 11.097083 5.128711 6.702768 25 C 7.009245 5.000036 6.173345 4.079734 2.086802 26 C 4.698244 8.733441 12.402020 6.498174 7.844974 27 C 4.972983 8.059252 11.025353 4.852691 6.795173 28 C 6.073532 10.008650 13.503764 7.428564 8.890109 29 C 6.290371 9.424207 12.245813 6.035279 7.975788 30 C 6.755829 10.317446 13.431764 7.228524 8.947092 31 C 8.189495 11.716390 14.696827 8.467699 10.209107 32 H 2.789256 2.387620 6.069610 3.304502 4.041606 33 H 3.266068 3.868808 7.410723 2.536896 2.078901 34 H 3.218239 2.282881 6.428942 3.350314 2.061191 35 H 4.400733 4.967914 6.900667 2.509850 5.192260 36 H 4.818386 3.950828 5.428183 3.122453 5.134176 37 H 3.891545 4.674736 7.063050 3.837427 5.915724 38 H 5.159538 4.537277 6.319375 0.973350 2.547306 39 H 6.419170 4.489492 4.494618 2.348394 3.908844 40 H 6.954860 2.580167 2.608439 5.832431 4.986909 41 H 8.326435 5.190380 2.590350 4.773606 5.422990 42 H 5.678543 2.971315 5.834105 4.872709 2.128557 43 H 2.451321 6.819951 11.090698 6.078816 6.631657 44 H 7.964973 5.999100 6.591408 4.682890 3.127575 45 H 4.423836 8.706715 12.639706 6.987886 8.074123 46 H 4.905135 7.435436 10.099007 3.924637 6.123450 47 H 6.774301 10.870418 14.500229 8.468468 9.802910 48 H 7.116547 9.901837 12.364765 6.203307 8.291483 6 7 8 9 10 6 N 0.000000 7 N 5.225873 0.000000 8 N 7.050949 2.253730 0.000000 9 N 7.614985 10.962667 13.054563 0.000000 10 C 3.213159 2.969871 4.411996 10.375835 0.000000 11 C 2.488391 4.469015 5.834482 10.047299 1.555552 12 C 3.592370 2.427822 3.601622 10.462390 1.547728 13 C 4.647825 3.293972 4.151093 11.798479 1.531824 14 C 2.992651 5.403293 6.895954 10.063498 2.546876 15 C 1.296412 4.946099 6.476974 8.869557 2.534519 16 C 5.515013 4.082959 4.243973 12.912430 2.561572 17 C 5.450021 3.618410 4.524853 12.160291 2.551367 18 C 1.380676 6.099503 7.854541 6.862604 4.405369 19 C 6.840354 4.972965 4.703171 14.202087 3.854631 20 C 6.787290 4.587308 4.959262 13.510438 3.842506 21 C 6.102746 2.198893 1.322927 12.521081 3.526197 22 C 2.315838 6.493844 7.949688 7.761667 4.760346 23 C 7.360946 5.157707 5.021950 14.446155 4.320736 24 C 2.460718 6.876594 8.793703 5.387720 5.527517 25 C 6.533276 1.321987 1.355548 12.115362 4.072721 26 C 3.739941 8.074335 9.904316 4.831552 6.815865 27 C 2.842281 6.701506 8.799421 4.832192 5.590232 28 C 4.878190 8.967254 10.885868 3.509130 7.921978 29 C 4.226580 7.749217 9.887713 3.508719 6.891362 30 C 5.071182 8.820884 10.877343 2.595980 7.953429 31 C 6.475106 9.980662 12.062888 1.158064 9.283657 32 H 3.328745 4.933561 5.913545 10.941458 2.140781 33 H 3.036740 2.721237 4.204781 9.492204 2.159783 34 H 3.998555 3.302576 3.914424 11.070231 2.200621 35 H 2.752494 5.337572 7.093759 9.273285 2.810083 36 H 4.032740 5.492429 6.787053 11.026170 2.769338 37 H 3.215043 6.409246 7.848702 10.085227 3.494375 38 H 3.798850 2.054862 4.152332 9.743705 1.936767 39 H 5.212552 3.575180 4.906225 11.446210 2.725263 40 H 7.583432 5.776986 5.185596 15.052836 4.715123 41 H 7.523162 5.201521 5.603440 13.908912 4.717988 42 H 6.402556 3.226334 2.155260 13.076955 3.916699 43 H 3.358764 7.324502 8.677446 7.724789 5.770804 44 H 7.266229 2.101917 2.151048 12.364411 4.910839 45 H 4.092572 8.464756 10.136880 5.635981 7.100505 46 H 2.470129 5.936663 8.096390 5.651319 4.807453 47 H 5.842893 9.923945 11.780431 3.489069 8.902911 48 H 4.861854 7.898102 10.099425 3.487736 7.226025 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521303 2.530109 0.000000 14 C 1.530760 3.902338 3.059523 0.000000 15 C 1.507560 2.889845 3.861828 2.489957 0.000000 16 C 3.167085 3.065025 1.393661 3.839921 4.494279 17 C 3.548893 3.660677 1.395495 3.583537 4.888896 18 C 3.671031 4.426049 5.880669 4.269967 2.216375 19 C 4.441252 4.372683 2.449622 4.853336 5.829660 20 C 4.723399 4.816133 2.436818 4.643017 6.145141 21 C 4.797950 2.527898 3.431206 6.002869 5.394385 22 C 3.914093 4.506845 6.162541 4.777029 2.434704 23 C 5.056937 5.074039 2.788912 5.161406 6.512908 24 C 4.940221 5.573950 7.020009 5.312586 3.585404 25 C 5.598252 3.473945 4.010397 6.516036 6.180355 26 C 6.159380 6.719111 8.317381 6.569575 4.720266 27 C 5.225672 5.826537 7.025386 5.365117 4.128029 28 C 7.354591 7.858910 9.422851 7.643917 5.971502 29 C 6.589078 7.108349 8.299671 6.632212 5.513669 30 C 7.537820 8.027492 9.414131 7.669842 6.301562 31 C 8.921741 9.365526 10.722732 8.981859 7.721683 32 H 1.094982 2.806177 2.643840 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190195 2.642759 34 H 2.721736 1.089870 2.897507 4.203615 3.034225 35 H 2.160694 4.172798 3.509405 1.090494 2.738303 36 H 2.170084 4.239828 2.690733 1.092343 3.443631 37 H 2.162210 4.697339 4.009990 1.092015 2.722319 38 H 3.227618 2.450272 2.685503 3.766771 3.750389 39 H 3.735664 3.917091 2.133652 3.578351 4.908653 40 H 5.159250 5.044452 3.426079 5.644769 6.480118 41 H 5.604433 5.735432 3.423563 5.339643 6.999263 42 H 4.942144 2.860751 3.752322 6.229788 5.529358 43 H 4.948824 5.364542 7.159259 5.825708 3.494256 44 H 6.457686 4.457045 4.797590 7.243223 7.037840 45 H 6.334164 6.888834 8.583795 6.863619 4.839093 46 H 4.581567 5.217823 6.174412 4.623663 3.728504 47 H 8.291677 8.766730 10.410577 8.612646 6.866395 48 H 7.060886 7.545680 8.551022 6.972848 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634776 6.767560 0.000000 19 C 1.383907 2.789598 7.992094 0.000000 20 C 2.756228 1.392130 8.107009 2.428115 0.000000 21 C 3.402615 4.184881 6.871055 4.129569 4.804652 22 C 6.652754 7.247260 1.368387 8.008420 8.521723 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911404 7.745879 1.475047 9.258590 9.117033 25 C 4.534740 4.152863 7.385240 5.131157 4.785212 26 C 9.126257 9.106661 2.508024 10.487699 10.473748 27 C 8.100022 7.516501 2.484482 9.396017 8.888736 28 C 10.322342 10.101151 3.778898 11.675164 11.479563 29 C 9.423557 8.688075 3.763899 10.701180 10.047579 30 C 10.454795 9.913679 4.266649 11.771449 11.286296 31 C 11.808806 11.139391 5.704549 13.109993 12.500611 32 H 2.766071 3.847354 4.314958 3.986230 4.812343 33 H 4.123164 4.470966 3.661002 5.449162 5.722546 34 H 2.941940 4.209917 4.682370 4.229712 5.209680 35 H 4.550443 3.773957 4.072069 5.566414 4.932719 36 H 3.379828 2.959412 5.335498 4.154883 3.803482 37 H 4.573627 4.590057 4.289799 5.531366 5.540839 38 H 3.962453 2.850666 4.918424 5.012225 4.164723 39 H 3.355144 1.083636 6.547203 3.873198 2.148269 40 H 2.153577 3.872235 8.656948 1.082684 3.413447 41 H 3.839271 2.167378 8.869560 3.400619 1.083205 42 H 3.336178 4.693496 7.096373 3.998057 5.204730 43 H 7.568379 8.282364 2.213758 8.915561 9.545272 44 H 5.408968 4.672101 8.125669 5.877817 5.187693 45 H 9.249590 9.498257 2.735427 10.614443 10.840276 46 H 7.331526 6.551561 2.673655 8.582555 7.912755 47 H 11.258262 11.134490 4.655109 12.620047 12.511607 48 H 9.762796 8.772012 4.633949 10.984696 10.096546 21 22 23 24 25 21 C 0.000000 22 C 6.838775 0.000000 23 C 4.756413 8.826552 0.000000 24 C 7.935946 2.536607 9.768554 0.000000 25 C 2.091640 7.702863 5.217586 8.163986 0.000000 26 C 9.019598 3.022335 11.072348 1.401398 9.329239 27 C 8.102215 3.766836 9.714432 1.400883 7.982259 28 C 10.096195 4.404153 12.175172 2.421992 10.203725 29 C 9.283205 4.948129 10.949274 2.422092 8.983942 30 C 10.214354 5.202875 12.118764 2.791740 10.045976 31 C 11.476824 6.616594 13.395771 4.229655 11.165104 32 H 4.769653 4.230354 4.839217 5.697247 5.924820 33 H 3.245557 3.817813 6.101949 4.694150 3.888759 34 H 2.642639 4.446203 5.187804 5.973782 4.134747 35 H 6.321480 4.870490 5.692986 4.864237 6.511050 36 H 5.984273 5.798387 4.301799 6.375710 6.461952 37 H 6.875039 4.677485 5.930384 5.330661 7.535838 38 H 3.770732 5.622572 5.056351 5.623922 3.250717 39 H 4.679940 7.217283 3.372181 7.354284 4.237075 40 H 4.581960 8.525217 2.163095 9.987336 5.830069 41 H 5.641239 9.388979 2.141594 9.781064 5.299126 42 H 1.081186 6.863202 4.882288 8.275301 3.152559 43 H 7.558640 1.079931 9.797247 2.941661 8.488998 44 H 3.136003 8.552041 5.751023 8.775856 1.080514 45 H 9.163799 2.726644 11.317421 2.162044 9.695325 46 H 7.457109 4.031386 8.803739 2.146765 7.220789 47 H 10.970453 5.067829 13.169756 3.406303 11.140311 48 H 9.612613 5.890395 11.101039 3.406751 9.088446 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400249 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805417 6.152851 8.075673 7.531878 8.391886 33 H 5.793928 4.974040 6.893676 6.218439 7.075069 34 H 7.004432 6.441793 8.236993 7.763137 8.570170 35 H 6.184710 4.663333 7.125253 5.846749 6.979255 36 H 7.651426 6.350099 8.709242 7.585745 8.679475 37 H 6.461367 5.534577 7.555052 6.775364 7.690674 38 H 6.962702 5.268645 7.825760 6.358757 7.562020 39 H 8.745073 6.945784 9.631635 8.025429 9.311117 40 H 11.158237 10.231461 12.394064 11.563460 12.578618 41 H 11.162336 9.422308 12.094425 10.502088 11.793543 42 H 9.289202 8.602856 10.445380 9.838508 10.693801 43 H 2.915827 4.304336 4.246502 5.302464 5.276731 44 H 9.947838 8.450144 10.721526 9.342911 10.443866 45 H 1.084491 3.404089 2.133904 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400768 3.328664 0.000000 34 H 9.948903 2.561730 1.782501 0.000000 35 H 8.227834 3.061641 4.270735 4.700122 0.000000 36 H 9.964096 2.502125 4.748381 4.521428 1.777446 37 H 9.003273 2.487970 4.909414 4.831387 1.774742 38 H 8.742586 4.038741 2.568720 3.507330 3.451254 39 H 10.468112 4.301941 4.513872 4.670643 3.444760 40 H 13.943656 4.520843 6.127501 4.696109 6.452403 41 H 12.943723 5.786627 6.577092 6.217063 5.484012 42 H 12.002949 4.678396 3.636193 2.534512 6.707333 43 H 6.618760 5.166375 4.632632 5.208041 5.933091 44 H 11.474911 6.864970 4.778419 5.186551 7.124945 45 H 4.587305 6.825606 5.997841 7.008114 6.640126 46 H 4.600529 5.593198 4.470920 5.942170 3.822953 47 H 2.674482 8.950911 7.788083 9.076859 8.139971 48 H 2.673190 8.068383 6.704363 8.303135 6.075076 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964519 4.801577 0.000000 39 H 3.097195 4.633677 2.389004 0.000000 40 H 4.973740 6.199912 5.988067 4.955817 0.000000 41 H 4.461147 6.230694 4.723856 2.501634 4.297754 42 H 6.204818 6.991376 4.582105 5.345906 4.213230 43 H 6.842572 5.654556 6.600933 8.272242 9.366252 44 H 7.148840 8.296947 3.767699 4.597795 6.605405 45 H 7.951055 6.661146 7.482466 9.248835 11.197172 46 H 5.534201 4.945361 4.347694 5.924025 9.469620 47 H 9.689452 8.460555 8.859888 10.691186 13.301828 48 H 7.841330 7.199085 6.451512 8.004107 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127501 0.000000 43 H 10.431394 7.514560 0.000000 44 H 5.501817 4.169017 9.341490 0.000000 45 H 11.600513 9.311684 2.266628 10.393231 0.000000 46 H 8.400504 8.025066 4.774361 7.657036 4.295509 47 H 13.147526 11.272852 4.702301 11.668623 2.461120 48 H 10.446445 10.258371 6.322365 9.332956 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5914581007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000002 0.000003 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001011 -0.000003828 -0.000002122 2 9 0.000000531 -0.000002459 -0.000000150 3 9 -0.000000478 0.000001223 0.000000613 4 8 -0.000000288 0.000001563 0.000000642 5 7 -0.000000311 -0.000001072 0.000003035 6 7 0.000000043 -0.000000506 -0.000001595 7 7 -0.000000040 0.000000668 0.000004650 8 7 -0.000000123 -0.000001164 0.000005532 9 7 -0.000000627 0.000002634 -0.000001211 10 6 -0.000000260 0.000000096 0.000000287 11 6 0.000000307 -0.000000388 -0.000001502 12 6 0.000000282 -0.000001276 0.000001437 13 6 -0.000000195 0.000000240 0.000000380 14 6 -0.000000030 0.000001079 -0.000002620 15 6 0.000000252 -0.000000462 -0.000001659 16 6 0.000000462 -0.000000774 0.000000058 17 6 -0.000000320 0.000001936 0.000000919 18 6 0.000000578 -0.000001406 -0.000001610 19 6 -0.000000012 -0.000000651 0.000000223 20 6 -0.000000542 0.000002256 0.000000694 21 6 0.000000423 -0.000002309 0.000003832 22 6 0.000000476 -0.000002161 -0.000001909 23 6 -0.000000107 0.000000966 0.000000861 24 6 0.000000152 -0.000000373 -0.000001639 25 6 -0.000000296 -0.000000281 0.000004658 26 6 0.000000411 -0.000001043 -0.000002109 27 6 -0.000000149 0.000001347 -0.000001107 28 6 0.000000161 -0.000000327 -0.000002219 29 6 -0.000000237 0.000002127 -0.000000939 30 6 -0.000000203 0.000001209 -0.000001353 31 6 -0.000000369 0.000002160 -0.000001284 32 1 0.000000414 -0.000001485 -0.000001829 33 1 0.000000186 -0.000001458 0.000001645 34 1 0.000000464 -0.000002588 0.000001038 35 1 -0.000000311 0.000001974 -0.000002390 36 1 -0.000000205 0.000001495 -0.000002694 37 1 0.000000086 0.000000615 -0.000004032 38 1 -0.000000429 0.000001500 0.000001884 39 1 -0.000000735 0.000002952 0.000000861 40 1 0.000000354 -0.000001630 0.000000154 41 1 -0.000000812 0.000003493 0.000001051 42 1 0.000000357 -0.000003203 0.000003444 43 1 0.000000899 -0.000003703 -0.000002100 44 1 -0.000000657 0.000001123 0.000006264 45 1 0.000000674 -0.000002407 -0.000002425 46 1 -0.000000401 0.000001973 -0.000000825 47 1 0.000000320 -0.000001027 -0.000002262 48 1 -0.000000705 0.000003350 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000001730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000626 RMS 0.000000169 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= 3.27D-11 DEPred=-2.93D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00077 0.00163 0.00279 0.00446 0.00709 Eigenvalues --- 0.00840 0.00943 0.01289 0.01467 0.01500 Eigenvalues --- 0.01614 0.01835 0.01973 0.02092 0.02105 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02197 Eigenvalues --- 0.02201 0.02210 0.02217 0.02239 0.02243 Eigenvalues --- 0.02271 0.02274 0.02283 0.02305 0.02443 Eigenvalues --- 0.02503 0.02526 0.02796 0.03135 0.04056 Eigenvalues --- 0.04910 0.05190 0.05284 0.05635 0.05696 Eigenvalues --- 0.05718 0.05858 0.06712 0.07146 0.07493 Eigenvalues --- 0.07902 0.08465 0.08811 0.09234 0.12433 Eigenvalues --- 0.14094 0.15104 0.15582 0.15952 0.15991 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16015 Eigenvalues --- 0.16037 0.16045 0.16099 0.16283 0.17231 Eigenvalues --- 0.17811 0.19815 0.20351 0.21310 0.22100 Eigenvalues --- 0.22457 0.22757 0.23030 0.23659 0.24077 Eigenvalues --- 0.24237 0.24463 0.24931 0.25006 0.25241 Eigenvalues --- 0.25532 0.25977 0.26098 0.26911 0.27844 Eigenvalues --- 0.28596 0.29075 0.29738 0.30731 0.31612 Eigenvalues --- 0.32637 0.33825 0.33998 0.34102 0.34568 Eigenvalues --- 0.34572 0.34608 0.34938 0.34996 0.35180 Eigenvalues --- 0.35472 0.35482 0.35543 0.35609 0.35675 Eigenvalues --- 0.35700 0.35765 0.35906 0.36162 0.36419 Eigenvalues --- 0.37005 0.39658 0.40644 0.42095 0.42524 Eigenvalues --- 0.43023 0.43519 0.44323 0.46089 0.46106 Eigenvalues --- 0.46587 0.46872 0.47273 0.47550 0.47733 Eigenvalues --- 0.48220 0.49126 0.49582 0.50258 0.52380 Eigenvalues --- 0.52883 0.53343 0.55113 0.56590 0.60416 Eigenvalues --- 0.63454 0.65738 1.29695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.26049819D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30534 0.69466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84888 -0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 -0.00000 0.00000 -0.00000 2.58588 R33 2.78743 0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94887 0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00620 0.00000 0.00001 -0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00001 0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90087 D6 -0.82200 0.00000 0.00000 -0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 -0.00001 0.00000 -0.00001 -1.01976 D11 1.05771 -0.00000 -0.00001 0.00000 -0.00001 1.05770 D12 3.12697 -0.00000 -0.00001 0.00000 -0.00001 3.12696 D13 1.96671 -0.00000 -0.00001 0.00000 -0.00001 1.96670 D14 -2.23901 -0.00000 -0.00001 0.00000 -0.00001 -2.23902 D15 -0.16975 -0.00000 -0.00001 0.00000 -0.00001 -0.16976 D16 -0.01977 0.00000 -0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00001 -0.00000 0.00000 -3.01911 D19 0.12975 0.00000 0.00001 -0.00000 0.00000 0.12975 D20 -0.00440 -0.00000 -0.00001 0.00000 -0.00000 -0.00440 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01596 0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 0.00000 -3.13330 D28 -0.00731 -0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92970 -0.00000 -0.00001 -0.00000 -0.00001 -0.92972 D31 1.22384 -0.00000 -0.00001 -0.00000 -0.00001 1.22382 D32 -3.00987 -0.00000 -0.00001 -0.00000 -0.00001 -3.00989 D33 -2.99579 -0.00000 -0.00001 -0.00000 -0.00001 -2.99581 D34 -0.84225 -0.00000 -0.00001 -0.00000 -0.00001 -0.84227 D35 1.20722 -0.00000 -0.00001 -0.00000 -0.00001 1.20721 D36 1.16424 -0.00000 -0.00001 -0.00000 -0.00001 1.16423 D37 -2.96541 -0.00000 -0.00001 -0.00000 -0.00001 -2.96542 D38 -0.91593 -0.00000 -0.00001 -0.00000 -0.00001 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25926 D48 -3.04298 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18183 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28325 -0.00000 -0.00001 -0.00000 -0.00001 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 -0.00001 -0.00000 -0.00001 0.88159 D67 -0.17301 -0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96504 -0.00000 -0.00001 -0.00000 -0.00001 2.96503 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00512 0.00000 0.00001 -0.00000 0.00000 0.00513 D86 -3.12671 -0.00000 0.00000 -0.00000 -0.00000 -3.12671 D87 3.13892 0.00000 0.00001 -0.00000 0.00001 3.13893 D88 0.00709 0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95751 0.00000 0.00000 -0.00002 -0.00002 -2.95753 D90 0.18414 0.00000 0.00000 -0.00002 -0.00002 0.18412 D91 0.19217 0.00000 0.00000 -0.00002 -0.00002 0.19215 D92 -2.94936 -0.00000 0.00000 -0.00002 -0.00002 -2.94939 D93 3.14106 -0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12070 0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.070485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758479 -1.549771 2.613153 2 9 0 -3.555810 -0.925788 1.739878 3 9 0 -6.938350 -0.987065 -1.492569 4 8 0 -0.783352 0.307724 -1.220962 5 7 0 -2.204892 2.004740 0.785074 6 7 0 1.569474 -1.036504 0.238545 7 7 0 -1.995512 2.742863 -0.324581 8 7 0 -3.831066 3.466073 0.764918 9 7 0 8.697608 0.778774 -1.731845 10 6 0 -1.506805 -0.179098 -0.116111 11 6 0 -0.867423 -1.537315 0.291542 12 6 0 -1.388676 0.834266 1.047763 13 6 0 -2.976216 -0.397393 -0.489826 14 6 0 -0.783724 -2.490938 -0.902955 15 6 0 0.499033 -1.348832 0.899825 16 6 0 -3.934697 -0.765132 0.452709 17 6 0 -3.419990 -0.236702 -1.803085 18 6 0 2.669533 -0.932280 1.066358 19 6 0 -5.270005 -0.969422 0.152016 20 6 0 -4.751628 -0.432624 -2.158585 21 6 0 -3.307944 2.438362 1.413215 22 6 0 2.416822 -1.173168 2.389458 23 6 0 -5.651476 -0.795725 -1.169788 24 6 0 3.974365 -0.574139 0.479065 25 6 0 -2.994503 3.608090 -0.292204 26 6 0 5.158466 -0.666052 1.222955 27 6 0 4.034988 -0.132670 -0.849056 28 6 0 6.375827 -0.316944 0.660376 29 6 0 5.247872 0.217447 -1.423066 30 6 0 6.421637 0.126956 -0.666858 31 6 0 7.682354 0.487991 -1.256643 32 1 0 -1.519059 -1.968854 1.058438 33 1 0 -0.344505 1.144786 1.133310 34 1 0 -1.720161 0.407358 1.994169 35 1 0 -0.125939 -2.073289 -1.665889 36 1 0 -1.773973 -2.651227 -1.335305 37 1 0 -0.383417 -3.454980 -0.582215 38 1 0 -1.027229 1.242337 -1.341099 39 1 0 -2.694795 0.040899 -2.558926 40 1 0 -5.980316 -1.250639 0.919206 41 1 0 -5.092951 -0.308901 -3.179136 42 1 0 -3.676137 1.985221 2.323193 43 1 0 3.096201 -1.142916 3.228374 44 1 0 -3.115930 4.364887 -1.053797 45 1 0 5.135619 -1.023940 2.246436 46 1 0 3.118281 -0.065623 -1.422811 47 1 0 7.289893 -0.391280 1.238495 48 1 0 5.291629 0.561251 -2.450382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741554 4.679107 0.000000 4 O 4.530780 4.239651 6.295574 0.000000 5 N 4.975740 3.365208 6.045178 2.987443 0.000000 6 N 2.561234 5.341796 8.682296 3.077807 4.877878 7 N 5.885699 4.489489 6.301444 2.864041 1.349073 8 N 7.045466 4.507189 5.880638 4.817411 2.186399 9 N 9.345101 12.849305 15.737174 9.506393 11.256216 10 C 3.802518 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114332 6.351533 2.387238 3.818187 12 C 3.569924 2.876331 6.369412 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826757 14 C 3.953126 4.137478 6.363074 2.816671 5.008022 15 C 1.744473 4.162500 7.821067 2.981010 4.309388 16 C 5.225809 1.351358 3.585428 3.726013 3.282512 17 C 6.219881 3.611906 3.610861 2.754474 3.633055 18 C 2.534955 6.261674 9.942964 4.323408 5.697827 19 C 6.537326 2.337022 2.342722 4.862739 4.317560 20 C 7.374197 4.107457 2.352176 4.144209 4.592573 21 C 5.820726 3.389049 5.775550 4.225171 1.341384 22 C 1.715217 6.012943 10.130351 5.046711 5.833815 23 C 7.481093 3.588159 1.340464 4.991878 4.852116 24 C 3.980969 7.643091 11.097080 5.128707 6.702796 25 C 7.009244 5.000047 6.173350 4.079730 2.086802 26 C 4.698244 8.733457 12.402019 6.498167 7.844993 27 C 4.972984 8.059269 11.025346 4.852696 6.795219 28 C 6.073532 10.008668 13.503760 7.428559 8.890136 29 C 6.290372 9.424225 12.245803 6.035285 7.975838 30 C 6.755830 10.317465 13.431757 7.228525 8.947132 31 C 8.189496 11.716409 14.696818 8.467701 10.209152 32 H 2.789257 2.387613 6.069618 3.304503 4.041602 33 H 3.266060 3.868809 7.410723 2.536899 2.078901 34 H 3.218252 2.282882 6.428939 3.350314 2.061191 35 H 4.400735 4.967899 6.900643 2.509856 5.192262 36 H 4.818386 3.950801 5.428163 3.122466 5.134173 37 H 3.891546 4.674720 7.063038 3.837432 5.915724 38 H 5.159529 4.537280 6.319377 0.973350 2.547305 39 H 6.419170 4.489492 4.494617 2.348395 3.908837 40 H 6.954876 2.580167 2.608440 5.832431 4.986914 41 H 8.326440 5.190380 2.590350 4.773606 5.422986 42 H 5.678562 2.971315 5.834086 4.872703 2.128557 43 H 2.451320 6.819972 11.090708 6.078805 6.631670 44 H 7.964970 5.999113 6.591419 4.682888 3.127576 45 H 4.423836 8.706731 12.639709 6.987875 8.074130 46 H 4.905137 7.435454 10.098998 3.924649 6.123506 47 H 6.774301 10.870435 14.500227 8.468460 9.802931 48 H 7.116548 9.901856 12.364752 6.203318 8.291542 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050964 2.253730 0.000000 9 N 7.614984 10.962704 13.054619 0.000000 10 C 3.213163 2.969874 4.411992 10.375846 0.000000 11 C 2.488390 4.469017 5.834480 10.047298 1.555552 12 C 3.592390 2.427822 3.601622 10.462430 1.547728 13 C 4.647826 3.293978 4.151087 11.798482 1.531824 14 C 2.992648 5.403297 6.895947 10.063485 2.546876 15 C 1.296411 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082970 4.243974 12.912439 2.561572 17 C 5.450017 3.618413 4.524839 12.160282 2.551367 18 C 1.380677 6.099511 7.854563 6.862604 4.405374 19 C 6.840355 4.972978 4.703171 14.202090 3.854631 20 C 6.787284 4.587315 4.959248 13.510424 3.842506 21 C 6.102765 2.198893 1.322927 12.521139 3.526193 22 C 2.315838 6.493844 7.949704 7.761669 4.760347 23 C 7.360943 5.157717 5.021943 14.446148 4.320736 24 C 2.460718 6.876611 8.793735 5.387720 5.527524 25 C 6.533286 1.321987 1.355548 12.115406 4.072720 26 C 3.739942 8.074340 9.904339 4.831552 6.815869 27 C 2.842279 6.701544 8.799470 4.832192 5.590245 28 C 4.878190 8.967267 10.885900 3.509130 7.921984 29 C 4.226578 7.749259 9.887768 3.508719 6.891375 30 C 5.071181 8.820914 10.877389 2.595980 7.953439 31 C 6.475105 9.980696 12.062940 1.158064 9.283667 32 H 3.328744 4.933561 5.913540 10.941455 2.140781 33 H 3.036765 2.721235 4.204782 9.492254 2.159784 34 H 3.998580 3.302576 3.914425 11.070278 2.200621 35 H 2.752493 5.337577 7.093752 9.273274 2.810083 36 H 4.032738 5.492436 6.787041 11.026159 2.769338 37 H 3.215035 6.409249 7.848696 10.085204 3.494375 38 H 3.798849 2.054862 4.152326 9.743718 1.936768 39 H 5.212545 3.575179 4.906207 11.446195 2.725264 40 H 7.583435 5.777000 5.185601 15.052843 4.715123 41 H 7.523154 5.201526 5.603422 13.908890 4.717988 42 H 6.402579 3.226334 2.155260 13.077019 3.916693 43 H 3.358764 7.324501 8.677466 7.724793 5.770805 44 H 7.266236 2.101917 2.151048 12.364451 4.910839 45 H 4.092576 8.464748 10.136890 5.635980 7.100506 46 H 2.470125 5.936715 8.096447 5.651319 4.807470 47 H 5.842894 9.923952 11.780457 3.489070 8.902914 48 H 4.861851 7.898158 10.099491 3.487736 7.226040 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839905 4.494283 17 C 3.548895 3.660675 1.395495 3.583534 4.888895 18 C 3.671031 4.426070 5.880672 4.269964 2.216376 19 C 4.441250 4.372684 2.449622 4.853319 5.829663 20 C 4.723400 4.816131 2.436818 4.643009 6.145140 21 C 4.797947 2.527898 3.431198 6.002860 5.394394 22 C 3.914093 4.506856 6.162546 4.777028 2.434704 23 C 5.056936 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573978 7.020012 5.312580 3.585404 25 C 5.598251 3.473945 4.010397 6.516035 6.180356 26 C 6.159381 6.719131 8.317383 6.569576 4.720267 27 C 5.225670 5.826579 7.025390 5.365101 4.128027 28 C 7.354592 7.858935 9.422853 7.643914 5.971502 29 C 6.589075 7.108392 8.299675 6.632195 5.513667 30 C 7.537819 8.027528 9.414134 7.669832 6.301561 31 C 8.921740 9.365564 10.722735 8.981848 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642765 34 H 2.721737 1.089870 2.897504 4.203613 3.034240 35 H 2.160695 4.172803 3.509392 1.090494 2.738305 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450272 2.685505 3.766777 3.750383 39 H 3.735668 3.917088 2.133652 3.578356 4.908650 40 H 5.159246 5.044454 3.426079 5.644749 6.480122 41 H 5.604435 5.735430 3.423563 5.339637 6.999261 42 H 4.942139 2.860751 3.752308 6.229775 5.529370 43 H 4.948823 5.364554 7.159265 5.825707 3.494256 44 H 6.457686 4.457045 4.797593 7.243223 7.037839 45 H 6.334167 6.888844 8.583796 6.863626 4.839095 46 H 4.581563 5.217873 6.174418 4.623640 3.728501 47 H 8.291678 8.766750 10.410578 8.612645 6.866396 48 H 7.060882 7.545730 8.551027 6.972826 6.151527 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402612 4.184866 6.871082 4.129565 4.804637 22 C 6.652765 7.247259 1.368387 8.008431 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745873 1.475047 9.258595 9.117027 25 C 4.534747 4.152858 7.385252 5.131166 4.785210 26 C 9.126265 9.106655 2.508025 10.487705 10.473742 27 C 8.100030 7.516495 2.484482 9.396020 8.888727 28 C 10.322350 10.101144 3.778899 11.675169 11.479555 29 C 9.423565 8.688067 3.763899 10.701182 10.047567 30 C 10.454803 9.913671 4.266649 11.771452 11.286285 31 C 11.808814 11.139382 5.704549 13.109996 12.500598 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123165 4.470966 3.661026 5.449162 5.722546 34 H 2.941938 4.209913 4.682400 4.229710 5.209676 35 H 4.550425 3.773944 4.072068 5.566392 4.932700 36 H 3.379804 2.959413 5.335496 4.154857 3.803475 37 H 4.573614 4.590056 4.289791 5.531351 5.540835 38 H 3.962456 2.850666 4.918420 5.012228 4.164724 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336166 4.693477 7.096406 3.998042 5.204708 43 H 7.568393 8.282364 2.213758 8.915576 9.545274 44 H 5.408978 4.672099 8.125676 5.877830 5.187695 45 H 9.249598 9.498253 2.735428 10.614451 10.840273 46 H 7.331534 6.551555 2.673655 8.582557 7.912745 47 H 11.258270 11.134483 4.655109 12.620053 12.511599 48 H 9.762804 8.772003 4.633949 10.984697 10.096532 21 22 23 24 25 21 C 0.000000 22 C 6.838797 0.000000 23 C 4.756403 8.826558 0.000000 24 C 7.935982 2.536608 9.768553 0.000000 25 C 2.091640 7.702868 5.217590 8.164007 0.000000 26 C 9.019627 3.022335 11.072348 1.401398 9.329250 27 C 8.102266 3.766838 9.714427 1.400883 7.982300 28 C 10.096232 4.404153 12.175169 2.421992 10.203744 29 C 9.283261 4.948131 10.949268 2.422093 8.983989 30 C 10.214403 5.202877 12.118759 2.791740 10.046012 31 C 11.476878 6.616595 13.395764 4.229656 11.165144 32 H 4.769646 4.230354 4.839224 5.697246 5.924818 33 H 3.245559 3.817820 6.101950 4.694185 3.888759 34 H 2.642639 4.446228 5.187800 5.973818 4.134748 35 H 6.321474 4.870492 5.692964 4.864234 6.511048 36 H 5.984258 5.798386 4.301780 6.375706 6.461951 37 H 6.875033 4.677483 5.930373 5.330649 7.535837 38 H 3.770727 5.622563 5.056353 5.623924 3.250713 39 H 4.679923 7.217278 3.372181 7.354274 4.237064 40 H 4.581960 8.525232 2.163095 9.987345 5.830081 41 H 5.641222 9.388977 2.141594 9.781053 5.299121 42 H 1.081186 6.863233 4.882269 8.275344 3.152559 43 H 7.558665 1.079931 9.797256 2.941663 8.489005 44 H 3.136003 8.552041 5.751032 8.775872 1.080514 45 H 9.163817 2.726642 11.317424 2.162044 9.695322 46 H 7.457167 4.031389 8.803733 2.146765 7.220843 47 H 10.970485 5.067829 13.169755 3.406303 11.140323 48 H 9.612678 5.890398 11.101030 3.406752 9.088507 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805418 6.152849 8.075673 7.531875 8.391884 33 H 5.793950 4.974095 6.893706 6.218497 7.075115 34 H 7.004462 6.441839 8.237028 7.763185 8.570213 35 H 6.184713 4.663318 7.125252 5.846733 6.979247 36 H 7.651427 6.350086 8.709240 7.585731 8.679467 37 H 6.461364 5.534550 7.555043 6.775335 7.690655 38 H 6.962697 5.268661 7.825759 6.358775 7.562028 39 H 8.745062 6.945773 9.631622 8.025417 9.311104 40 H 11.158247 10.231467 12.394074 11.563466 12.578625 41 H 11.162326 9.422293 12.094412 10.502069 11.793525 42 H 9.289241 8.602911 10.445426 9.838569 10.693858 43 H 2.915826 4.304341 4.246503 5.302468 5.276734 44 H 9.947843 8.450182 10.721539 9.342955 10.443896 45 H 1.084491 3.404089 2.133904 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400817 3.328654 0.000000 34 H 9.948948 2.561721 1.782501 0.000000 35 H 8.227824 3.061642 4.270749 4.700125 0.000000 36 H 9.964086 2.502123 4.748385 4.521419 1.777446 37 H 9.003251 2.487971 4.909418 4.831386 1.774742 38 H 8.742598 4.038741 2.568721 3.507330 3.451259 39 H 10.468098 4.301951 4.513872 4.670640 3.444754 40 H 13.943663 4.520844 6.127502 4.696107 6.452379 41 H 12.943703 5.786638 6.577092 6.217059 5.483994 42 H 12.003010 4.678386 3.636197 2.534513 6.707324 43 H 6.618764 5.166374 4.632638 5.208066 5.933093 44 H 11.474948 6.864970 4.778419 5.186551 7.124944 45 H 4.587304 6.825609 5.997848 7.008135 6.640136 46 H 4.600529 5.593194 4.470988 5.942220 3.822928 47 H 2.674482 8.950911 7.788106 9.076890 8.139973 48 H 2.673190 8.068379 6.704429 8.303187 6.075054 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801581 0.000000 39 H 3.097209 4.633683 2.389002 0.000000 40 H 4.973710 6.199893 5.988071 4.955817 0.000000 41 H 4.461146 6.230692 4.723856 2.501634 4.297755 42 H 6.204796 6.991366 4.582099 5.345887 4.213219 43 H 6.842570 5.654553 6.600924 8.272236 9.366271 44 H 7.148843 8.296947 3.767696 4.597787 6.605421 45 H 7.951062 6.661154 7.482454 9.248825 11.197185 46 H 5.534181 4.945324 4.347722 5.924016 9.469624 47 H 9.689452 8.460551 8.859883 10.691173 13.301838 48 H 7.841311 7.199049 6.451539 8.004094 11.903522 41 42 43 44 45 41 H 0.000000 42 H 6.127478 0.000000 43 H 10.431394 7.514597 0.000000 44 H 5.501816 4.169017 9.341491 0.000000 45 H 11.600507 9.311712 2.266623 10.393222 0.000000 46 H 8.400488 8.025125 4.774366 7.657087 4.295509 47 H 13.147512 11.272895 4.702300 11.668628 2.461119 48 H 10.446423 10.258438 6.322370 9.333014 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617288 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905772253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3439 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2409 910. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000826 -0.000003442 -0.000002070 2 9 0.000000521 -0.000002407 -0.000000116 3 9 -0.000000340 0.000001274 0.000000712 4 8 -0.000000381 0.000001433 0.000000668 5 7 -0.000000007 -0.000001155 0.000003096 6 7 0.000000191 -0.000000360 -0.000001554 7 7 -0.000000170 0.000000344 0.000003971 8 7 0.000000062 -0.000001166 0.000005410 9 7 -0.000000513 0.000002755 -0.000001212 10 6 0.000000033 -0.000000013 0.000000291 11 6 0.000000211 -0.000000399 -0.000001520 12 6 0.000000229 -0.000001408 0.000001439 13 6 -0.000000095 0.000000365 0.000000376 14 6 -0.000000041 0.000001033 -0.000002720 15 6 0.000000289 -0.000000831 -0.000001608 16 6 0.000000178 -0.000000890 0.000000297 17 6 -0.000000467 0.000001928 0.000000690 18 6 0.000000359 -0.000001231 -0.000001794 19 6 0.000000070 -0.000000595 0.000000255 20 6 -0.000000578 0.000002241 0.000000828 21 6 0.000000123 -0.000001998 0.000003945 22 6 0.000000681 -0.000002509 -0.000001910 23 6 -0.000000187 0.000000999 0.000000601 24 6 0.000000181 -0.000000345 -0.000001643 25 6 -0.000000475 -0.000000067 0.000005235 26 6 0.000000367 -0.000001129 -0.000002085 27 6 -0.000000222 0.000001328 -0.000001076 28 6 0.000000180 -0.000000352 -0.000002011 29 6 -0.000000338 0.000002130 -0.000000963 30 6 -0.000000154 0.000001282 -0.000001424 31 6 -0.000000425 0.000002068 -0.000001303 32 1 0.000000422 -0.000001462 -0.000001901 33 1 0.000000192 -0.000001415 0.000001597 34 1 0.000000462 -0.000002597 0.000001068 35 1 -0.000000285 0.000002003 -0.000002390 36 1 -0.000000170 0.000001480 -0.000002672 37 1 0.000000103 0.000000661 -0.000004018 38 1 -0.000000423 0.000001543 0.000001907 39 1 -0.000000665 0.000002891 0.000000862 40 1 0.000000344 -0.000001591 0.000000152 41 1 -0.000000800 0.000003477 0.000001076 42 1 0.000000443 -0.000003142 0.000003502 43 1 0.000000933 -0.000003695 -0.000002098 44 1 -0.000000602 0.000001025 0.000006257 45 1 0.000000661 -0.000002402 -0.000002485 46 1 -0.000000378 0.000001962 -0.000000796 47 1 0.000000351 -0.000000999 -0.000002284 48 1 -0.000000692 0.000003381 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000035 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= -4.82D-11 DEPred=-5.07D-11 R= 9.51D-01 Trust test= 9.51D-01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00087 0.00257 0.00356 0.00467 0.00589 Eigenvalues --- 0.00838 0.00933 0.01278 0.01470 0.01504 Eigenvalues --- 0.01601 0.01836 0.01956 0.02092 0.02105 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02196 Eigenvalues --- 0.02200 0.02211 0.02218 0.02238 0.02244 Eigenvalues --- 0.02272 0.02275 0.02283 0.02306 0.02460 Eigenvalues --- 0.02491 0.02504 0.02806 0.02903 0.04064 Eigenvalues --- 0.04875 0.05159 0.05268 0.05637 0.05683 Eigenvalues --- 0.05719 0.05833 0.06709 0.07069 0.07166 Eigenvalues --- 0.07733 0.08459 0.08762 0.09227 0.12319 Eigenvalues --- 0.13819 0.14930 0.15557 0.15952 0.15990 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16039 0.16047 0.16097 0.16272 0.17242 Eigenvalues --- 0.17630 0.19613 0.20271 0.20645 0.22110 Eigenvalues --- 0.22440 0.22784 0.23088 0.23717 0.24056 Eigenvalues --- 0.24234 0.24452 0.24916 0.24999 0.25194 Eigenvalues --- 0.25496 0.25973 0.26158 0.26926 0.27916 Eigenvalues --- 0.28348 0.29091 0.29634 0.30863 0.31469 Eigenvalues --- 0.32612 0.33685 0.34022 0.34102 0.34551 Eigenvalues --- 0.34572 0.34621 0.34938 0.34955 0.35223 Eigenvalues --- 0.35472 0.35482 0.35532 0.35618 0.35657 Eigenvalues --- 0.35698 0.35791 0.35908 0.36161 0.36449 Eigenvalues --- 0.37016 0.39674 0.40894 0.42090 0.42378 Eigenvalues --- 0.42826 0.43410 0.44285 0.45954 0.46124 Eigenvalues --- 0.46505 0.46802 0.47300 0.47541 0.47682 Eigenvalues --- 0.48148 0.49003 0.49581 0.50300 0.52380 Eigenvalues --- 0.52897 0.53360 0.55095 0.56583 0.60282 Eigenvalues --- 0.63800 0.65887 1.29763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.14930070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.69997504D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07691 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00001 0.00001 0.00622 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00001 -0.00001 -0.00611 D4 3.12666 -0.00000 0.00000 -0.00001 -0.00001 3.12665 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.30000 D8 3.02898 -0.00000 0.00000 0.00000 0.00000 3.02899 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00000 1.05771 D12 3.12696 0.00000 0.00000 0.00000 0.00000 3.12697 D13 1.96670 0.00000 0.00000 0.00001 0.00001 1.96671 D14 -2.23902 0.00000 0.00000 0.00001 0.00001 -2.23901 D15 -0.16976 0.00000 0.00000 0.00001 0.00001 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12975 0.00000 0.00000 -0.00001 -0.00001 0.12974 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00001 0.00001 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00001 0.00001 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88159 -0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17301 0.00000 0.00000 0.00001 0.00001 -0.17300 D68 2.96503 -0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00001 0.00001 0.00513 D86 -3.12671 0.00000 0.00000 0.00001 0.00001 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95753 0.00000 0.00000 0.00011 0.00011 -2.95742 D90 0.18412 0.00000 0.00000 0.00012 0.00012 0.18424 D91 0.19215 0.00000 0.00000 0.00012 0.00012 0.19227 D92 -2.94939 0.00000 0.00000 0.00012 0.00012 -2.94926 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00001 0.00001 0.02097 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00001 0.00001 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00001 -0.00001 3.12444 D112 -0.01062 -0.00000 0.00000 -0.00001 -0.00001 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.911235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549762 2.613164 2 9 0 -3.555808 -0.925762 1.739890 3 9 0 -6.938353 -0.987084 -1.492551 4 8 0 -0.783353 0.307703 -1.220972 5 7 0 -2.204889 2.004747 0.785041 6 7 0 1.569473 -1.036505 0.238552 7 7 0 -1.995510 2.742854 -0.324624 8 7 0 -3.831053 3.466090 0.764874 9 7 0 8.697604 0.778797 -1.731833 10 6 0 -1.506805 -0.179103 -0.116114 11 6 0 -0.867424 -1.537316 0.291556 12 6 0 -1.388674 0.834275 1.047746 13 6 0 -2.976217 -0.397403 -0.489823 14 6 0 -0.783727 -2.490953 -0.902930 15 6 0 0.499033 -1.348827 0.899835 16 6 0 -3.934696 -0.765125 0.452719 17 6 0 -3.419993 -0.236731 -1.803084 18 6 0 2.669534 -0.932278 1.066364 19 6 0 -5.270006 -0.969418 0.152032 20 6 0 -4.751631 -0.432657 -2.158578 21 6 0 -3.307934 2.438385 1.413183 22 6 0 2.416823 -1.173155 2.389466 23 6 0 -5.651478 -0.795742 -1.169775 24 6 0 3.974364 -0.574136 0.479070 25 6 0 -2.994497 3.608086 -0.292255 26 6 0 5.158481 -0.666176 1.222918 27 6 0 4.034969 -0.132538 -0.849008 28 6 0 6.375842 -0.317062 0.660341 29 6 0 5.247852 0.217587 -1.423016 30 6 0 6.421633 0.126970 -0.666849 31 6 0 7.682350 0.488010 -1.256633 32 1 0 -1.519060 -1.968846 1.058458 33 1 0 -0.344503 1.144796 1.133290 34 1 0 -1.720161 0.407379 1.994157 35 1 0 -0.125945 -2.073314 -1.665871 36 1 0 -1.773978 -2.651248 -1.335275 37 1 0 -0.383418 -3.454991 -0.582180 38 1 0 -1.027226 1.242316 -1.341120 39 1 0 -2.694798 0.040856 -2.558930 40 1 0 -5.980315 -1.250623 0.919227 41 1 0 -5.092955 -0.308950 -3.179131 42 1 0 -3.676126 1.985258 2.323169 43 1 0 3.096204 -1.142887 3.228380 44 1 0 -3.115924 4.364873 -1.053858 45 1 0 5.135646 -1.024176 2.246361 46 1 0 3.118249 -0.065395 -1.422732 47 1 0 7.289921 -0.391497 1.238426 48 1 0 5.291596 0.561493 -2.450299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445794 0.000000 3 F 8.741554 4.679107 0.000000 4 O 4.530788 4.239651 6.295574 0.000000 5 N 4.975755 3.365205 6.045177 2.987442 0.000000 6 N 2.561235 5.341796 8.682296 3.077808 4.877877 7 N 5.885714 4.489486 6.301443 2.864039 1.349073 8 N 7.045480 4.507193 5.880650 4.817413 2.186399 9 N 9.345098 12.849299 15.737177 9.506391 11.256197 10 C 3.802524 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114334 6.351533 2.387238 3.818187 12 C 3.569937 2.876328 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129372 2.416693 2.826756 14 C 3.953121 4.137481 6.363073 2.816670 5.008021 15 C 1.744473 4.162501 7.821066 2.981012 4.309389 16 C 5.225811 1.351358 3.585428 3.726012 3.282509 17 C 6.219883 3.611906 3.610861 2.754474 3.633056 18 C 2.534955 6.261674 9.942964 4.323412 5.697829 19 C 6.537327 2.337022 2.342722 4.862739 4.317557 20 C 7.374198 4.107456 2.352177 4.144209 4.592573 21 C 5.820740 3.389051 5.775558 4.225173 1.341384 22 C 1.715217 6.012942 10.130351 5.046715 5.833821 23 C 7.481094 3.588159 1.340464 4.991878 4.852115 24 C 3.980967 7.643088 11.097081 5.128709 6.702793 25 C 7.009259 5.000046 6.173354 4.079730 2.086802 26 C 4.698245 8.733469 12.402022 6.498188 7.845049 27 C 4.972979 8.059248 11.025343 4.852669 6.795140 28 C 6.073533 10.008676 13.503765 7.428576 8.890179 29 C 6.290367 9.424206 12.245802 6.035262 7.975764 30 C 6.755827 10.317459 13.431758 7.228523 8.947118 31 C 8.189493 11.716403 14.696820 8.467699 10.209135 32 H 2.789254 2.387617 6.069616 3.304503 4.041603 33 H 3.266075 3.868805 7.410723 2.536901 2.078901 34 H 3.218267 2.282875 6.428934 3.350314 2.061191 35 H 4.400733 4.967901 6.900641 2.509853 5.192260 36 H 4.818381 3.950805 5.428163 3.122466 5.134172 37 H 3.891536 4.674726 7.063038 3.837430 5.915724 38 H 5.159536 4.537280 6.319381 0.973350 2.547303 39 H 6.419172 4.489492 4.494617 2.348395 3.908839 40 H 6.954876 2.580166 2.608441 5.832431 4.986911 41 H 8.326441 5.190380 2.590349 4.773606 5.422986 42 H 5.678576 2.971318 5.834094 4.872706 2.128557 43 H 2.451322 6.819971 11.090707 6.078809 6.631673 44 H 7.964985 5.999112 6.591423 4.682888 3.127576 45 H 4.423839 8.706754 12.639711 6.987908 8.074236 46 H 4.905130 7.435418 10.098991 3.924590 6.123361 47 H 6.774303 10.870453 14.500233 8.468488 9.803008 48 H 7.116542 9.901826 12.364749 6.203278 8.291423 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614985 10.962684 13.054591 0.000000 10 C 3.213163 2.969872 4.411996 10.375842 0.000000 11 C 2.488391 4.469016 5.834484 10.047300 1.555552 12 C 3.592388 2.427823 3.601622 10.462416 1.547728 13 C 4.647826 3.293977 4.151095 11.798480 1.531824 14 C 2.992650 5.403294 6.895951 10.063498 2.546875 15 C 1.296411 4.946099 6.476982 8.869556 2.534520 16 C 5.515016 4.082967 4.243980 12.912435 2.561572 17 C 5.450017 3.618414 4.524850 12.160285 2.551367 18 C 1.380677 6.099514 7.854564 6.862603 4.405375 19 C 6.840356 4.972976 4.703180 14.202089 3.854631 20 C 6.787284 4.587315 4.959261 13.510428 3.842505 21 C 6.102764 2.198893 1.322927 12.521115 3.526196 22 C 2.315838 6.493850 7.949708 7.761664 4.760350 23 C 7.360944 5.157716 5.021954 14.446150 4.320736 24 C 2.460718 6.876608 8.793728 5.387719 5.527523 25 C 6.533284 1.321987 1.355548 12.115382 4.072721 26 C 3.739933 8.074402 9.904401 4.831552 6.815885 27 C 2.842290 6.701457 8.799378 4.832192 5.590220 28 C 4.878184 8.967317 10.885949 3.509129 7.921997 29 C 4.226586 7.749176 9.887677 3.508720 6.891353 30 C 5.071181 8.820899 10.877368 2.595980 7.953435 31 C 6.475105 9.980678 12.062915 1.158064 9.283663 32 H 3.328744 4.933562 5.913547 10.941457 2.140781 33 H 3.036764 2.721237 4.204780 9.492238 2.159784 34 H 3.998581 3.302576 3.914424 11.070266 2.200620 35 H 2.752497 5.337573 7.093754 9.273290 2.810081 36 H 4.032740 5.492434 6.787048 11.026173 2.769338 37 H 3.215036 6.409247 7.848701 10.085219 3.494375 38 H 3.798847 2.054860 4.152328 9.743707 1.936768 39 H 5.212545 3.575181 4.906219 11.446199 2.725264 40 H 7.583434 5.776997 5.185608 15.052840 4.715122 41 H 7.523154 5.201527 5.603437 13.908896 4.717988 42 H 6.402577 3.226333 2.155260 13.076995 3.916697 43 H 3.358764 7.324505 8.677466 7.724783 5.770807 44 H 7.266234 2.101917 2.151048 12.364426 4.910840 45 H 4.092559 8.464860 10.137011 5.635982 7.100534 46 H 2.470146 5.936550 8.096284 5.651319 4.807422 47 H 5.842885 9.924037 11.780548 3.489068 8.902937 48 H 4.861863 7.898021 10.099344 3.487737 7.226006 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902338 3.059514 0.000000 15 C 1.507559 2.889853 3.861828 2.489957 0.000000 16 C 3.167083 3.065023 1.393660 3.839906 4.494283 17 C 3.548893 3.660675 1.395495 3.583530 4.888894 18 C 3.671031 4.426072 5.880672 4.269964 2.216375 19 C 4.441250 4.372682 2.449622 4.853320 5.829663 20 C 4.723399 4.816131 2.436818 4.643005 6.145139 21 C 4.797951 2.527899 3.431204 6.002864 5.394396 22 C 3.914092 4.506861 6.162546 4.777027 2.434704 23 C 5.056935 5.074037 2.788912 5.161390 6.512908 24 C 4.940221 5.573975 7.020011 5.312583 3.585403 25 C 5.598252 3.473945 4.010400 6.516035 6.180357 26 C 6.159371 6.719173 8.317394 6.569542 4.720260 27 C 5.225681 5.826518 7.025375 5.365152 4.128032 28 C 7.354585 7.858968 9.422862 7.643889 5.971497 29 C 6.589085 7.108337 8.299661 6.632241 5.513671 30 C 7.537820 8.027516 9.414132 7.669841 6.301561 31 C 8.921741 9.365551 10.722733 8.981859 7.721682 32 H 1.094982 2.806172 2.643844 2.158785 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897501 4.203613 3.034242 35 H 2.160695 4.172802 3.509390 1.090494 2.738306 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450270 2.685507 3.766776 3.750382 39 H 3.735665 3.917090 2.133653 3.578350 4.908649 40 H 5.159247 5.044451 3.426079 5.644751 6.480122 41 H 5.604433 5.735430 3.423563 5.339633 6.999260 42 H 4.942144 2.860752 3.752315 6.229780 5.529373 43 H 4.948824 5.364556 7.159265 5.825708 3.494257 44 H 6.457687 4.457045 4.797596 7.243223 7.037840 45 H 6.334147 6.888924 8.583814 6.863559 4.839082 46 H 4.581584 5.217760 6.174387 4.623736 3.728512 47 H 8.291667 8.766807 10.410594 8.612602 6.866388 48 H 7.060898 7.545644 8.551004 6.972899 6.151534 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767558 0.000000 19 C 1.383908 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402617 4.184874 6.871083 4.129570 4.804646 22 C 6.652765 7.247260 1.368387 8.008431 8.521724 23 C 2.362364 2.386022 8.617319 1.386671 1.385383 24 C 7.911410 7.745875 1.475046 9.258595 9.117028 25 C 4.534748 4.152863 7.385255 5.131167 4.785216 26 C 9.126274 9.106664 2.508023 10.487712 10.473747 27 C 8.100014 7.516486 2.484481 9.396010 8.888722 28 C 10.322358 10.101153 3.778897 11.675175 11.479561 29 C 9.423551 8.688060 3.763898 10.701173 10.047564 30 C 10.454799 9.913673 4.266648 11.771451 11.286287 31 C 11.808811 11.139384 5.704548 13.109995 12.500601 32 H 2.766074 3.847361 4.314956 3.986234 4.812350 33 H 4.123162 4.470967 3.661029 5.449161 5.722547 34 H 2.941933 4.209911 4.682403 4.229705 5.209673 35 H 4.550425 3.773939 4.072072 5.566392 4.932696 36 H 3.379806 2.959409 5.335496 4.154858 3.803471 37 H 4.573617 4.590053 4.289789 5.531354 5.540832 38 H 3.962457 2.850671 4.918422 5.012230 4.164729 39 H 3.355143 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839270 2.167378 8.869555 3.400619 1.083205 42 H 3.336173 4.693485 7.096406 3.998050 5.204717 43 H 7.568392 8.282364 2.213757 8.915575 9.545274 44 H 5.408978 4.672105 8.125679 5.877832 5.187701 45 H 9.249614 9.498264 2.735425 10.614462 10.840278 46 H 7.331506 6.551536 2.673654 8.582538 7.912734 47 H 11.258285 11.134495 4.655108 12.620064 12.511607 48 H 9.762781 8.771991 4.633948 10.984682 10.096526 21 22 23 24 25 21 C 0.000000 22 C 6.838801 0.000000 23 C 4.756411 8.826558 0.000000 24 C 7.935976 2.536606 9.768553 0.000000 25 C 2.091640 7.702874 5.217594 8.164003 0.000000 26 C 9.019684 3.022342 11.072352 1.401398 9.329315 27 C 8.102183 3.766828 9.714421 1.400883 7.982207 28 C 10.096275 4.404157 12.175175 2.421991 10.203797 29 C 9.283181 4.948122 10.949263 2.422092 8.983898 30 C 10.214384 5.202873 12.118760 2.791739 10.045993 31 C 11.476856 6.616591 13.395766 4.229655 11.165122 32 H 4.769652 4.230352 4.839223 5.697245 5.924821 33 H 3.245557 3.817826 6.101949 4.694182 3.888759 34 H 2.642639 4.446234 5.187796 5.973816 4.134747 35 H 6.321475 4.870494 5.692962 4.864240 6.511045 36 H 5.984264 5.798385 4.301779 6.375710 6.461952 37 H 6.875038 4.677479 5.930373 5.330651 7.535837 38 H 3.770728 5.622566 5.056357 5.623922 3.250713 39 H 4.679932 7.217280 3.372181 7.354277 4.237070 40 H 4.581964 8.525230 2.163095 9.987343 5.830082 41 H 5.641232 9.388977 2.141594 9.781055 5.299128 42 H 1.081186 6.863236 4.882277 8.275337 3.152559 43 H 7.558666 1.079931 9.797255 2.941658 8.489007 44 H 3.136003 8.552048 5.751036 8.775868 1.080514 45 H 9.163927 2.726659 11.317429 2.162043 9.695444 46 H 7.457020 4.031374 8.803721 2.146765 7.220671 47 H 10.970566 5.067836 13.169763 3.406303 11.140417 48 H 9.612550 5.890386 11.101022 3.406751 9.088355 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805406 6.152860 8.075664 7.531885 8.391885 33 H 5.794004 4.974018 6.893746 6.218428 7.075102 34 H 7.004502 6.441787 8.237059 7.763137 8.570204 35 H 6.184682 4.663376 7.125231 5.846785 6.979260 36 H 7.651395 6.350135 8.709217 7.585777 8.679477 37 H 6.461309 5.534621 7.555002 6.775400 7.690666 38 H 6.962730 5.268607 7.825786 6.358725 7.562020 39 H 8.745071 6.945766 9.631632 8.025412 9.311107 40 H 11.158252 10.231456 12.394078 11.563455 12.578622 41 H 11.162330 9.422292 12.094417 10.502070 11.793529 42 H 9.289292 8.602834 10.445465 9.838493 10.693839 43 H 2.915840 4.304321 4.246509 5.302450 5.276725 44 H 9.947911 8.450085 10.721595 9.342859 10.443878 45 H 1.084491 3.404088 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148323 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400802 3.328656 0.000000 34 H 9.948937 2.561722 1.782501 0.000000 35 H 8.227839 3.061641 4.270749 4.700124 0.000000 36 H 9.964099 2.502122 4.748386 4.521418 1.777446 37 H 9.003264 2.487971 4.909419 4.831387 1.774742 38 H 8.742588 4.038741 2.568721 3.507328 3.451257 39 H 10.468101 4.301948 4.513875 4.670639 3.444746 40 H 13.943660 4.520844 6.127499 4.696101 6.452380 41 H 12.943708 5.786635 6.577094 6.217056 5.483989 42 H 12.002988 4.678394 3.636193 2.534512 6.707326 43 H 6.618755 5.166374 4.632640 5.208070 5.933096 44 H 11.474925 6.864972 4.778419 5.186551 7.124941 45 H 4.587306 6.825586 5.997949 7.008212 6.640074 46 H 4.600529 5.593215 4.470845 5.942125 3.823042 47 H 2.674481 8.950897 7.788175 9.076944 8.139933 48 H 2.673190 8.068396 6.704324 8.303112 6.075136 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964533 4.801580 0.000000 39 H 3.097204 4.633677 2.389010 0.000000 40 H 4.973712 6.199897 5.988072 4.955817 0.000000 41 H 4.461141 6.230687 4.723861 2.501634 4.297755 42 H 6.204802 6.991372 4.582100 5.345895 4.213225 43 H 6.842570 5.654552 6.600924 8.272238 9.366269 44 H 7.148844 8.296948 3.767697 4.597794 6.605422 45 H 7.950999 6.661049 7.482513 9.248836 11.197194 46 H 5.534272 4.945458 4.347612 5.923998 9.469604 47 H 9.689410 8.460481 8.859929 10.691186 13.301848 48 H 7.841385 7.199152 6.451458 8.004084 11.903506 41 42 43 44 45 41 H 0.000000 42 H 6.127487 0.000000 43 H 10.431394 7.514596 0.000000 44 H 5.501824 4.169017 9.341494 0.000000 45 H 11.600508 9.311816 2.266667 10.393348 0.000000 46 H 8.400484 8.024991 4.774340 7.656909 4.295508 47 H 13.147519 11.272969 4.702316 11.668729 2.461121 48 H 10.446424 10.258320 6.322346 9.332852 4.959564 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905513159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 866. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3439 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3320 2965. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000631 -0.000002632 -0.000002134 2 9 0.000000516 -0.000002442 -0.000000090 3 9 -0.000000209 0.000001287 0.000000789 4 8 -0.000000248 0.000001419 0.000000667 5 7 0.000000347 -0.000001064 0.000003248 6 7 0.000000355 0.000000195 -0.000001633 7 7 -0.000000213 0.000000004 0.000003812 8 7 -0.000000171 -0.000001400 0.000005026 9 7 -0.000000416 0.000002791 -0.000001308 10 6 0.000000039 -0.000000067 0.000000374 11 6 0.000000042 -0.000000407 -0.000001622 12 6 0.000000046 -0.000001326 0.000001675 13 6 -0.000000136 0.000000397 0.000000017 14 6 -0.000000071 0.000000828 -0.000002914 15 6 0.000000330 -0.000001691 -0.000001254 16 6 -0.000000220 -0.000000990 0.000000320 17 6 -0.000000393 0.000001892 0.000000735 18 6 -0.000000092 -0.000000963 -0.000001897 19 6 0.000000468 -0.000000593 0.000000579 20 6 -0.000000671 0.000002225 0.000000920 21 6 0.000000180 -0.000002169 0.000004085 22 6 0.000000994 -0.000003235 -0.000001853 23 6 -0.000000352 0.000001025 0.000000232 24 6 0.000000214 -0.000000245 -0.000001585 25 6 -0.000000496 0.000000506 0.000005619 26 6 0.000000598 -0.000001131 -0.000001938 27 6 -0.000000261 0.000001366 -0.000001437 28 6 0.000000094 -0.000000447 -0.000001624 29 6 -0.000000394 0.000002052 -0.000000942 30 6 -0.000000055 0.000001415 -0.000001759 31 6 -0.000000626 0.000001981 -0.000001100 32 1 0.000000443 -0.000001342 -0.000001908 33 1 0.000000221 -0.000001466 0.000001547 34 1 0.000000595 -0.000002532 0.000001007 35 1 -0.000000269 0.000002024 -0.000002358 36 1 -0.000000098 0.000001492 -0.000002638 37 1 0.000000083 0.000000707 -0.000003990 38 1 -0.000000530 0.000001540 0.000001857 39 1 -0.000000629 0.000002938 0.000000919 40 1 0.000000277 -0.000001604 0.000000136 41 1 -0.000000823 0.000003488 0.000001020 42 1 0.000000480 -0.000003058 0.000003500 43 1 0.000000946 -0.000003781 -0.000002112 44 1 -0.000000549 0.000001009 0.000006202 45 1 0.000000662 -0.000002312 -0.000002523 46 1 -0.000000288 0.000001929 -0.000000753 47 1 0.000000365 -0.000000968 -0.000002256 48 1 -0.000000716 0.000003357 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 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 0.000000278 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= 4.05D-11 DEPred=-2.91D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 2.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00105 0.00276 0.00304 0.00454 0.00573 Eigenvalues --- 0.00845 0.00940 0.01316 0.01485 0.01513 Eigenvalues --- 0.01599 0.01836 0.01963 0.02090 0.02105 Eigenvalues --- 0.02149 0.02154 0.02187 0.02194 0.02196 Eigenvalues --- 0.02202 0.02211 0.02218 0.02239 0.02249 Eigenvalues --- 0.02270 0.02276 0.02284 0.02305 0.02462 Eigenvalues --- 0.02504 0.02548 0.02796 0.02829 0.04062 Eigenvalues --- 0.04881 0.05151 0.05274 0.05636 0.05690 Eigenvalues --- 0.05718 0.05827 0.06722 0.07121 0.07251 Eigenvalues --- 0.07764 0.08477 0.08771 0.09232 0.12377 Eigenvalues --- 0.14156 0.15059 0.15476 0.15955 0.15989 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16015 Eigenvalues --- 0.16037 0.16046 0.16097 0.16285 0.17235 Eigenvalues --- 0.17620 0.19773 0.20409 0.21041 0.22110 Eigenvalues --- 0.22461 0.22768 0.23074 0.23703 0.24092 Eigenvalues --- 0.24232 0.24457 0.24909 0.24999 0.25138 Eigenvalues --- 0.25447 0.25974 0.26185 0.26922 0.27896 Eigenvalues --- 0.28534 0.29193 0.29753 0.30790 0.31602 Eigenvalues --- 0.32618 0.33725 0.34027 0.34093 0.34565 Eigenvalues --- 0.34570 0.34622 0.34941 0.35025 0.35218 Eigenvalues --- 0.35471 0.35482 0.35543 0.35623 0.35677 Eigenvalues --- 0.35701 0.35810 0.35909 0.36168 0.36459 Eigenvalues --- 0.37108 0.39751 0.40879 0.42088 0.42515 Eigenvalues --- 0.42966 0.43480 0.44317 0.46090 0.46121 Eigenvalues --- 0.46516 0.46811 0.47326 0.47551 0.47683 Eigenvalues --- 0.48147 0.49177 0.49639 0.50425 0.52355 Eigenvalues --- 0.52895 0.53361 0.55116 0.56569 0.60318 Eigenvalues --- 0.63697 0.65901 1.29716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.27650714D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32349 0.67651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07691 0.00000 -0.00000 0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00622 -0.00000 -0.00001 0.00000 -0.00001 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00611 0.00000 0.00001 -0.00000 0.00001 -0.00610 D4 3.12665 0.00000 0.00001 -0.00000 0.00001 3.12666 D5 -2.90086 0.00000 -0.00000 0.00000 -0.00000 -2.90086 D6 -0.82199 -0.00000 -0.00000 0.00000 -0.00000 -0.82200 D7 1.30000 -0.00000 -0.00000 0.00000 -0.00000 1.29999 D8 3.02899 0.00000 -0.00000 -0.00000 -0.00001 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 0.00000 -0.00000 -0.00000 -0.00000 -1.01976 D11 1.05771 -0.00000 -0.00000 -0.00000 -0.00000 1.05770 D12 3.12697 -0.00000 -0.00000 -0.00000 -0.00000 3.12696 D13 1.96671 -0.00000 -0.00001 -0.00000 -0.00001 1.96670 D14 -2.23901 -0.00000 -0.00001 -0.00001 -0.00001 -2.23902 D15 -0.16975 -0.00000 -0.00001 -0.00001 -0.00001 -0.16976 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00000 0.00001 -3.01910 D19 0.12974 0.00000 0.00001 0.00000 0.00001 0.12975 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00988 -0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 -0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 -0.00000 -0.00001 0.00000 -0.00001 1.86189 D64 -1.28326 -0.00000 -0.00000 0.00000 -0.00000 -1.28326 D65 -2.25644 -0.00000 -0.00001 0.00000 -0.00001 -2.25645 D66 0.88159 0.00000 -0.00000 0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00001 0.00000 -0.00001 -0.17300 D68 2.96504 0.00000 -0.00000 0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00001 0.00000 -0.00001 0.00513 D86 -3.12670 -0.00000 -0.00001 0.00000 -0.00001 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95742 -0.00000 -0.00008 0.00000 -0.00008 -2.95749 D90 0.18424 -0.00000 -0.00008 0.00000 -0.00008 0.18416 D91 0.19227 -0.00000 -0.00008 0.00000 -0.00008 0.19219 D92 -2.94926 -0.00000 -0.00008 0.00000 -0.00008 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02097 -0.00000 -0.00001 0.00000 -0.00001 0.02096 D103 0.00801 0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00001 0.00000 -0.00001 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12444 0.00000 0.00001 0.00000 0.00001 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.167326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549770 2.613158 2 9 0 -3.555809 -0.925780 1.739882 3 9 0 -6.938351 -0.987069 -1.492563 4 8 0 -0.783352 0.307717 -1.220964 5 7 0 -2.204890 2.004743 0.785063 6 7 0 1.569473 -1.036505 0.238548 7 7 0 -1.995510 2.742860 -0.324595 8 7 0 -3.831065 3.466075 0.764898 9 7 0 8.697606 0.778784 -1.731842 10 6 0 -1.506805 -0.179100 -0.116111 11 6 0 -0.867424 -1.537315 0.291548 12 6 0 -1.388675 0.834269 1.047758 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783725 -2.490943 -0.902945 15 6 0 0.499033 -1.348831 0.899829 16 6 0 -3.934697 -0.765130 0.452713 17 6 0 -3.419990 -0.236710 -1.803084 18 6 0 2.669534 -0.932280 1.066360 19 6 0 -5.270005 -0.969420 0.152022 20 6 0 -4.751629 -0.432633 -2.158582 21 6 0 -3.307943 2.438368 1.413201 22 6 0 2.416824 -1.173165 2.389461 23 6 0 -5.651476 -0.795729 -1.169784 24 6 0 3.974365 -0.574138 0.479066 25 6 0 -2.994501 3.608087 -0.292224 26 6 0 5.158472 -0.666095 1.222941 27 6 0 4.034981 -0.132624 -0.849039 28 6 0 6.375832 -0.316985 0.660363 29 6 0 5.247865 0.217496 -1.423049 30 6 0 6.421635 0.126961 -0.666855 31 6 0 7.682352 0.487999 -1.256640 32 1 0 -1.519060 -1.968851 1.058447 33 1 0 -0.344504 1.144790 1.133304 34 1 0 -1.720160 0.407366 1.994166 35 1 0 -0.125940 -2.073299 -1.665880 36 1 0 -1.773975 -2.651234 -1.335294 37 1 0 -0.383419 -3.454984 -0.582201 38 1 0 -1.027227 1.242330 -1.341105 39 1 0 -2.694795 0.040887 -2.558926 40 1 0 -5.980316 -1.250633 0.919213 41 1 0 -5.092952 -0.308914 -3.179134 42 1 0 -3.676137 1.985231 2.323181 43 1 0 3.096204 -1.142908 3.228376 44 1 0 -3.115928 4.364880 -1.053821 45 1 0 5.135629 -1.024023 2.246409 46 1 0 3.118269 -0.065544 -1.422783 47 1 0 7.289903 -0.391355 1.238470 48 1 0 5.291617 0.561336 -2.450353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530783 4.239651 6.295574 0.000000 5 N 4.975747 3.365208 6.045177 2.987443 0.000000 6 N 2.561234 5.341796 8.682296 3.077807 4.877877 7 N 5.885705 4.489490 6.301444 2.864040 1.349073 8 N 7.045473 4.507189 5.880633 4.817409 2.186399 9 N 9.345099 12.849303 15.737174 9.506390 11.256208 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818187 12 C 3.569930 2.876331 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953124 4.137478 6.363073 2.816671 5.008021 15 C 1.744472 4.162500 7.821067 2.981011 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282511 17 C 6.219882 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261674 9.942964 4.323409 5.697828 19 C 6.537327 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592572 21 C 5.820734 3.389048 5.775547 4.225169 1.341384 22 C 1.715217 6.012944 10.130352 5.046712 5.833818 23 C 7.481095 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643090 11.097080 5.128707 6.702795 25 C 7.009251 5.000046 6.173347 4.079728 2.086802 26 C 4.698244 8.733462 12.402020 6.498173 7.845012 27 C 4.972983 8.059262 11.025344 4.852686 6.795191 28 C 6.073532 10.008671 13.503761 7.428564 8.890150 29 C 6.290370 9.424218 12.245802 6.035276 7.975812 30 C 6.755829 10.317463 13.431756 7.228523 8.947126 31 C 8.189495 11.716407 14.696817 8.467699 10.209144 32 H 2.789256 2.387614 6.069618 3.304503 4.041602 33 H 3.266067 3.868809 7.410723 2.536899 2.078901 34 H 3.218259 2.282881 6.428938 3.350314 2.061191 35 H 4.400733 4.967899 6.900643 2.509856 5.192261 36 H 4.818384 3.950801 5.428163 3.122466 5.134171 37 H 3.891542 4.674720 7.063037 3.837432 5.915724 38 H 5.159532 4.537280 6.319379 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348395 3.908836 40 H 6.954878 2.580167 2.608440 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773606 5.422985 42 H 5.678570 2.971313 5.834081 4.872702 2.128557 43 H 2.451321 6.819973 11.090709 6.078806 6.631673 44 H 7.964977 5.999112 6.591416 4.682886 3.127575 45 H 4.423837 8.706739 12.639709 6.987885 8.074167 46 H 4.905135 7.435441 10.098994 3.924628 6.123455 47 H 6.774302 10.870442 14.500228 8.468469 9.802957 48 H 7.116546 9.901845 12.364749 6.203303 8.291499 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962694 13.054609 0.000000 10 C 3.213163 2.969873 4.411990 10.375844 0.000000 11 C 2.488390 4.469017 5.834479 10.047299 1.555552 12 C 3.592389 2.427822 3.601622 10.462424 1.547728 13 C 4.647825 3.293978 4.151084 11.798480 1.531824 14 C 2.992648 5.403296 6.895944 10.063490 2.546875 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082971 4.243971 12.912437 2.561572 17 C 5.450017 3.618413 4.524835 12.160282 2.551367 18 C 1.380677 6.099512 7.854565 6.862604 4.405374 19 C 6.840355 4.972978 4.703168 14.202089 3.854631 20 C 6.787284 4.587315 4.959244 13.510424 3.842506 21 C 6.102764 2.198893 1.322927 12.521131 3.526192 22 C 2.315838 6.493846 7.949708 7.761667 4.760348 23 C 7.360943 5.157717 5.021939 14.446147 4.320736 24 C 2.460718 6.876609 8.793734 5.387720 5.527523 25 C 6.533285 1.321987 1.355548 12.115396 4.072719 26 C 3.739939 8.074361 9.904363 4.831552 6.815874 27 C 2.842283 6.701512 8.799438 4.832192 5.590236 28 C 4.878188 8.967283 10.885918 3.509129 7.921988 29 C 4.226581 7.749228 9.887737 3.508719 6.891367 30 C 5.071181 8.820907 10.877383 2.595980 7.953437 31 C 6.475105 9.980687 12.062932 1.158064 9.283665 32 H 3.328744 4.933561 5.913540 10.941456 2.140781 33 H 3.036765 2.721235 4.204783 9.492248 2.159784 34 H 3.998581 3.302576 3.914425 11.070273 2.200621 35 H 2.752493 5.337576 7.093750 9.273279 2.810082 36 H 4.032738 5.492435 6.787038 11.026163 2.769338 37 H 3.215037 6.409249 7.848694 10.085211 3.494375 38 H 3.798848 2.054861 4.152324 9.743712 1.936768 39 H 5.212545 3.575178 4.906203 11.446195 2.725264 40 H 7.583434 5.777000 5.185599 15.052841 4.715123 41 H 7.523154 5.201525 5.603418 13.908890 4.717988 42 H 6.402579 3.226334 2.155260 13.077012 3.916692 43 H 3.358764 7.324503 8.677470 7.724789 5.770806 44 H 7.266234 2.101917 2.151048 12.364440 4.910838 45 H 4.092570 8.464786 10.136935 5.635981 7.100516 46 H 2.470133 5.936656 8.096390 5.651319 4.807453 47 H 5.842891 9.923980 11.780491 3.489069 8.902922 48 H 4.861855 7.898108 10.099439 3.487736 7.226027 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426071 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853318 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797947 2.527898 3.431195 6.002859 5.394394 22 C 3.914093 4.506859 6.162547 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573977 7.020011 5.312581 3.585404 25 C 5.598250 3.473945 4.010395 6.516033 6.180356 26 C 6.159378 6.719146 8.317386 6.569564 4.720265 27 C 5.225674 5.826557 7.025384 5.365119 4.128029 28 C 7.354589 7.858946 9.422856 7.643905 5.971500 29 C 6.589079 7.108373 8.299669 6.632212 5.513669 30 C 7.537820 8.027523 9.414133 7.669836 6.301561 31 C 8.921740 9.365559 10.722733 8.981852 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034241 35 H 2.160695 4.172803 3.509392 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735667 3.917088 2.133652 3.578355 4.908650 40 H 5.159246 5.044453 3.426079 5.644749 6.480122 41 H 5.604435 5.735429 3.423563 5.339637 6.999261 42 H 4.942139 2.860751 3.752306 6.229774 5.529371 43 H 4.948824 5.364556 7.159265 5.825707 3.494256 44 H 6.457685 4.457045 4.797591 7.243221 7.037839 45 H 6.334160 6.888872 8.583802 6.863603 4.839091 46 H 4.581571 5.217834 6.174406 4.623674 3.728506 47 H 8.291674 8.766770 10.410583 8.612630 6.866393 48 H 7.060888 7.545699 8.551018 6.972852 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402610 4.184863 6.871083 4.129562 4.804634 22 C 6.652766 7.247260 1.368387 8.008432 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745873 1.475047 9.258595 9.117026 25 C 4.534746 4.152855 7.385254 5.131164 4.785207 26 C 9.126268 9.106658 2.508024 10.487708 10.473743 27 C 8.100024 7.516491 2.484482 9.396016 8.888724 28 C 10.322353 10.101146 3.778898 11.675171 11.479556 29 C 9.423560 8.688064 3.763899 10.701178 10.047564 30 C 10.454801 9.913671 4.266649 11.771451 11.286285 31 C 11.808812 11.139381 5.704548 13.109995 12.500598 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123164 4.470966 3.661027 5.449162 5.722546 34 H 2.941937 4.209913 4.682402 4.229709 5.209675 35 H 4.550425 3.773943 4.072068 5.566392 4.932700 36 H 3.379804 2.959412 5.335495 4.154856 3.803474 37 H 4.573613 4.590055 4.289791 5.531351 5.540834 38 H 3.962456 2.850667 4.918420 5.012229 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336163 4.693473 7.096408 3.998038 5.204704 43 H 7.568393 8.282365 2.213758 8.915576 9.545275 44 H 5.408976 4.672096 8.125677 5.877828 5.187692 45 H 9.249604 9.498256 2.735427 10.614455 10.840274 46 H 7.331524 6.551547 2.673655 8.582550 7.912740 47 H 11.258275 11.134486 4.655109 12.620057 12.511601 48 H 9.762795 8.771997 4.633949 10.984691 10.096529 21 22 23 24 25 21 C 0.000000 22 C 6.838801 0.000000 23 C 4.756400 8.826559 0.000000 24 C 7.935981 2.536607 9.768553 0.000000 25 C 2.091640 7.702872 5.217587 8.164006 0.000000 26 C 9.019649 3.022337 11.072349 1.401398 9.329273 27 C 8.102238 3.766834 9.714424 1.400883 7.982267 28 C 10.096249 4.404154 12.175171 2.421992 10.203762 29 C 9.283234 4.948128 10.949265 2.422092 8.983956 30 C 10.214398 5.202875 12.118759 2.791740 10.046005 31 C 11.476871 6.616594 13.395764 4.229655 11.165136 32 H 4.769646 4.230354 4.839224 5.697246 5.924818 33 H 3.245560 3.817823 6.101949 4.694184 3.888759 34 H 2.642639 4.446231 5.187799 5.973817 4.134748 35 H 6.321472 4.870491 5.692964 4.864235 6.511045 36 H 5.984256 5.798386 4.301779 6.375707 6.461948 37 H 6.875032 4.677481 5.930372 5.330651 7.535835 38 H 3.770726 5.622564 5.056354 5.623922 3.250711 39 H 4.679921 7.217278 3.372181 7.354274 4.237060 40 H 4.581957 8.525232 2.163095 9.987344 5.830080 41 H 5.641219 9.388978 2.141594 9.781053 5.299117 42 H 1.081186 6.863238 4.882264 8.275344 3.152559 43 H 7.558670 1.079931 9.797257 2.941661 8.489008 44 H 3.136003 8.552045 5.751029 8.775870 1.080514 45 H 9.163857 2.726648 11.317426 2.162044 9.695365 46 H 7.457116 4.031384 8.803728 2.146765 7.220782 47 H 10.970515 5.067831 13.169757 3.406303 11.140356 48 H 9.612634 5.890393 11.101026 3.406751 9.088452 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391885 33 H 5.793969 4.974068 6.893720 6.218472 7.075110 34 H 7.004476 6.441821 8.237039 7.763169 8.570210 35 H 6.184701 4.663337 7.125244 5.846751 6.979251 36 H 7.651416 6.350103 8.709232 7.585746 8.679470 37 H 6.461346 5.534576 7.555030 6.775359 7.690660 38 H 6.962707 5.268641 7.825767 6.358756 7.562024 39 H 8.745064 6.945769 9.631624 8.025414 9.311103 40 H 11.158249 10.231463 12.394075 11.563462 12.578624 41 H 11.162326 9.422292 12.094413 10.502068 11.793526 42 H 9.289261 8.602885 10.445442 9.838544 10.693853 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947867 8.450147 10.721558 9.342920 10.443888 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400811 3.328655 0.000000 34 H 9.948944 2.561722 1.782501 0.000000 35 H 8.227828 3.061641 4.270749 4.700125 0.000000 36 H 9.964090 2.502123 4.748385 4.521419 1.777446 37 H 9.003257 2.487971 4.909419 4.831387 1.774742 38 H 8.742592 4.038741 2.568721 3.507329 3.451259 39 H 10.468097 4.301951 4.513872 4.670639 3.444753 40 H 13.943661 4.520844 6.127501 4.696106 6.452379 41 H 12.943703 5.786638 6.577092 6.217058 5.483994 42 H 12.003004 4.678386 3.636198 2.534513 6.707322 43 H 6.618760 5.166375 4.632640 5.208069 5.933092 44 H 11.474938 6.864969 4.778419 5.186551 7.124941 45 H 4.587305 6.825601 5.997883 7.008163 6.640113 46 H 4.600529 5.593201 4.470938 5.942187 3.822967 47 H 2.674482 8.950906 7.788130 9.076909 8.139958 48 H 2.673190 8.068385 6.704392 8.303161 6.075082 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801581 0.000000 39 H 3.097208 4.633682 2.389004 0.000000 40 H 4.973709 6.199892 5.988071 4.955817 0.000000 41 H 4.461145 6.230691 4.723857 2.501634 4.297755 42 H 6.204793 6.991365 4.582098 5.345884 4.213215 43 H 6.842570 5.654553 6.600924 8.272237 9.366272 44 H 7.148840 8.296945 3.767694 4.597783 6.605420 45 H 7.951040 6.661118 7.482473 9.248828 11.197189 46 H 5.534212 4.945372 4.347683 5.924008 9.469617 47 H 9.689437 8.460528 8.859898 10.691177 13.301842 48 H 7.841336 7.199087 6.451509 8.004089 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127473 0.000000 43 H 10.431394 7.514601 0.000000 44 H 5.501812 4.169017 9.341494 0.000000 45 H 11.600507 9.311752 2.266638 10.393266 0.000000 46 H 8.400485 8.025079 4.774357 7.657023 4.295509 47 H 13.147514 11.272924 4.702305 11.668663 2.461120 48 H 10.446422 10.258398 6.322361 9.332955 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907053532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 810. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 810. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3359 2814. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000794 -0.000003140 -0.000001991 2 9 0.000000516 -0.000002411 -0.000000110 3 9 -0.000000336 0.000001277 0.000000709 4 8 -0.000000340 0.000001413 0.000000675 5 7 0.000000060 -0.000001122 0.000003122 6 7 0.000000204 -0.000000192 -0.000001572 7 7 -0.000000318 0.000000200 0.000004029 8 7 -0.000000082 -0.000001218 0.000005308 9 7 -0.000000504 0.000002744 -0.000001225 10 6 -0.000000032 -0.000000016 0.000000299 11 6 0.000000173 -0.000000425 -0.000001544 12 6 0.000000194 -0.000001380 0.000001483 13 6 -0.000000137 0.000000338 0.000000397 14 6 -0.000000054 0.000001009 -0.000002728 15 6 0.000000280 -0.000001111 -0.000001651 16 6 0.000000224 -0.000000862 0.000000185 17 6 -0.000000434 0.000001925 0.000000748 18 6 0.000000370 -0.000001118 -0.000001690 19 6 0.000000108 -0.000000604 0.000000296 20 6 -0.000000535 0.000002259 0.000000802 21 6 0.000000248 -0.000002041 0.000003930 22 6 0.000000727 -0.000002753 -0.000002016 23 6 -0.000000245 0.000000978 0.000000638 24 6 0.000000133 -0.000000312 -0.000001646 25 6 -0.000000349 0.000000122 0.000005301 26 6 0.000000359 -0.000001117 -0.000002090 27 6 -0.000000194 0.000001318 -0.000001095 28 6 0.000000201 -0.000000349 -0.000001966 29 6 -0.000000417 0.000002109 -0.000000988 30 6 -0.000000198 0.000001260 -0.000001384 31 6 -0.000000354 0.000002099 -0.000001317 32 1 0.000000435 -0.000001426 -0.000001909 33 1 0.000000212 -0.000001437 0.000001599 34 1 0.000000492 -0.000002592 0.000001044 35 1 -0.000000275 0.000002007 -0.000002401 36 1 -0.000000153 0.000001475 -0.000002670 37 1 0.000000108 0.000000656 -0.000004017 38 1 -0.000000446 0.000001540 0.000001890 39 1 -0.000000672 0.000002903 0.000000857 40 1 0.000000331 -0.000001596 0.000000144 41 1 -0.000000813 0.000003477 0.000001054 42 1 0.000000447 -0.000003136 0.000003500 43 1 0.000000921 -0.000003732 -0.000002105 44 1 -0.000000608 0.000001034 0.000006253 45 1 0.000000667 -0.000002403 -0.000002479 46 1 -0.000000368 0.000001969 -0.000000788 47 1 0.000000347 -0.000001008 -0.000002290 48 1 -0.000000688 0.000003387 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000019 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= 2.46D-11 DEPred=-5.17D-11 R=-4.75D-01 Trust test=-4.75D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00130 0.00266 0.00331 0.00461 0.00575 Eigenvalues --- 0.00839 0.00933 0.01282 0.01473 0.01503 Eigenvalues --- 0.01602 0.01836 0.01962 0.02091 0.02105 Eigenvalues --- 0.02149 0.02154 0.02187 0.02192 0.02196 Eigenvalues --- 0.02202 0.02211 0.02217 0.02239 0.02247 Eigenvalues --- 0.02271 0.02276 0.02283 0.02306 0.02448 Eigenvalues --- 0.02503 0.02513 0.02768 0.02825 0.04064 Eigenvalues --- 0.04878 0.05120 0.05266 0.05635 0.05687 Eigenvalues --- 0.05718 0.05829 0.06708 0.07056 0.07118 Eigenvalues --- 0.07742 0.08458 0.08756 0.09226 0.12294 Eigenvalues --- 0.13882 0.14989 0.15530 0.15951 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16039 0.16043 0.16097 0.16280 0.17233 Eigenvalues --- 0.17586 0.19676 0.20359 0.20857 0.22106 Eigenvalues --- 0.22438 0.22763 0.23074 0.23704 0.24057 Eigenvalues --- 0.24230 0.24474 0.24907 0.24999 0.25126 Eigenvalues --- 0.25439 0.25973 0.26139 0.26928 0.27904 Eigenvalues --- 0.28413 0.29132 0.29695 0.30798 0.31502 Eigenvalues --- 0.32588 0.33666 0.34038 0.34080 0.34556 Eigenvalues --- 0.34572 0.34621 0.34942 0.34959 0.35199 Eigenvalues --- 0.35469 0.35481 0.35533 0.35618 0.35668 Eigenvalues --- 0.35699 0.35820 0.35910 0.36176 0.36454 Eigenvalues --- 0.37048 0.39722 0.40771 0.42093 0.42444 Eigenvalues --- 0.42879 0.43427 0.44296 0.45958 0.46117 Eigenvalues --- 0.46512 0.46787 0.47259 0.47533 0.47682 Eigenvalues --- 0.48150 0.49008 0.49653 0.50344 0.52358 Eigenvalues --- 0.52891 0.53351 0.55125 0.56569 0.60245 Eigenvalues --- 0.63491 0.65794 1.29722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-9.50873068D-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: 0.72122 0.27878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 0.00000 -0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 -0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 -0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11377 0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 -0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 0.00000 1.29999 D8 3.02898 -0.00000 0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 -0.00000 -1.01976 D11 1.05770 -0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 0.00000 -0.00001 -0.00000 1.96670 D14 -2.23902 -0.00000 0.00000 -0.00001 -0.00000 -2.23902 D15 -0.16976 -0.00000 0.00000 -0.00001 -0.00000 -0.16976 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 -0.00000 0.00000 0.00000 -3.01910 D19 0.12975 0.00000 -0.00000 0.00000 0.00000 0.12976 D20 -0.00441 0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 0.00000 0.00000 -0.00000 0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 -0.00000 0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 -0.00000 0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 0.00000 -0.00000 0.00000 0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 -0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 -0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 -0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 0.00000 0.00002 0.00000 0.00002 -2.95747 D90 0.18416 0.00000 0.00002 0.00000 0.00002 0.18418 D91 0.19219 0.00000 0.00002 0.00000 0.00002 0.19221 D92 -2.94934 0.00000 0.00002 0.00000 0.00002 -2.94932 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.201360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549764 2.613161 2 9 0 -3.555808 -0.925776 1.739884 3 9 0 -6.938351 -0.987074 -1.492559 4 8 0 -0.783352 0.307714 -1.220966 5 7 0 -2.204890 2.004745 0.785057 6 7 0 1.569473 -1.036502 0.238550 7 7 0 -1.995509 2.742860 -0.324602 8 7 0 -3.831066 3.466075 0.764886 9 7 0 8.697606 0.778784 -1.731841 10 6 0 -1.506805 -0.179100 -0.116111 11 6 0 -0.867423 -1.537314 0.291551 12 6 0 -1.388675 0.834272 1.047756 13 6 0 -2.976216 -0.397397 -0.489823 14 6 0 -0.783725 -2.490946 -0.902940 15 6 0 0.499033 -1.348828 0.899832 16 6 0 -3.934696 -0.765129 0.452715 17 6 0 -3.419991 -0.236715 -1.803083 18 6 0 2.669534 -0.932278 1.066362 19 6 0 -5.270005 -0.969421 0.152025 20 6 0 -4.751629 -0.432639 -2.158580 21 6 0 -3.307944 2.438370 1.413192 22 6 0 2.416825 -1.173163 2.389463 23 6 0 -5.651476 -0.795733 -1.169781 24 6 0 3.974365 -0.574137 0.479067 25 6 0 -2.994501 3.608086 -0.292234 26 6 0 5.158475 -0.666121 1.222934 27 6 0 4.034977 -0.132597 -0.849029 28 6 0 6.375836 -0.317011 0.660356 29 6 0 5.247861 0.217525 -1.423039 30 6 0 6.421635 0.126962 -0.666854 31 6 0 7.682352 0.487999 -1.256639 32 1 0 -1.519059 -1.968848 1.058451 33 1 0 -0.344503 1.144793 1.133300 34 1 0 -1.720160 0.407371 1.994165 35 1 0 -0.125940 -2.073303 -1.665876 36 1 0 -1.773975 -2.651237 -1.335288 37 1 0 -0.383418 -3.454985 -0.582193 38 1 0 -1.027227 1.242327 -1.341109 39 1 0 -2.694796 0.040880 -2.558926 40 1 0 -5.980315 -1.250633 0.919217 41 1 0 -5.092953 -0.308923 -3.179132 42 1 0 -3.676140 1.985235 2.323172 43 1 0 3.096205 -1.142905 3.228377 44 1 0 -3.115927 4.364877 -1.053833 45 1 0 5.135635 -1.024071 2.246394 46 1 0 3.118263 -0.065495 -1.422767 47 1 0 7.289910 -0.391402 1.238455 48 1 0 5.291611 0.561385 -2.450337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530784 4.239651 6.295574 0.000000 5 N 4.975749 3.365209 6.045177 2.987442 0.000000 6 N 2.561234 5.341795 8.682295 3.077806 4.877876 7 N 5.885707 4.489491 6.301446 2.864041 1.349073 8 N 7.045475 4.507188 5.880631 4.817408 2.186399 9 N 9.345099 12.849302 15.737174 9.506391 11.256206 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818187 12 C 3.569931 2.876331 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953123 4.137478 6.363073 2.816671 5.008022 15 C 1.744472 4.162500 7.821067 2.981011 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282512 17 C 6.219883 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261674 9.942964 4.323409 5.697828 19 C 6.537327 2.337022 2.342722 4.862739 4.317560 20 C 7.374199 4.107457 2.352176 4.144209 4.592573 21 C 5.820736 3.389047 5.775544 4.225168 1.341384 22 C 1.715217 6.012944 10.130352 5.046714 5.833821 23 C 7.481095 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643089 11.097080 5.128708 6.702794 25 C 7.009252 5.000047 6.173348 4.079728 2.086802 26 C 4.698244 8.733464 12.402021 6.498178 7.845025 27 C 4.972982 8.059258 11.025343 4.852681 6.795176 28 C 6.073532 10.008673 13.503762 7.428568 8.890161 29 C 6.290369 9.424215 12.245802 6.035272 7.975798 30 C 6.755828 10.317462 13.431757 7.228523 8.947125 31 C 8.189494 11.716406 14.696818 8.467699 10.209143 32 H 2.789256 2.387613 6.069617 3.304503 4.041602 33 H 3.266068 3.868809 7.410723 2.536899 2.078901 34 H 3.218261 2.282881 6.428938 3.350314 2.061191 35 H 4.400733 4.967899 6.900643 2.509856 5.192262 36 H 4.818384 3.950801 5.428163 3.122466 5.134172 37 H 3.891541 4.674719 7.063037 3.837432 5.915724 38 H 5.159533 4.537280 6.319379 0.973350 2.547303 39 H 6.419172 4.489492 4.494617 2.348395 3.908836 40 H 6.954877 2.580167 2.608440 5.832431 4.986915 41 H 8.326442 5.190380 2.590350 4.773606 5.422985 42 H 5.678572 2.971311 5.834077 4.872701 2.128557 43 H 2.451321 6.819974 11.090710 6.078808 6.631676 44 H 7.964978 5.999114 6.591418 4.682885 3.127576 45 H 4.423837 8.706744 12.639710 6.987892 8.074189 46 H 4.905133 7.435434 10.098993 3.924616 6.123426 47 H 6.774302 10.870446 14.500230 8.468475 9.802975 48 H 7.116545 9.901839 12.364749 6.203295 8.291477 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050962 2.253730 0.000000 9 N 7.614984 10.962692 13.054609 0.000000 10 C 3.213162 2.969874 4.411989 10.375844 0.000000 11 C 2.488390 4.469017 5.834478 10.047299 1.555552 12 C 3.592388 2.427822 3.601621 10.462423 1.547728 13 C 4.647825 3.293980 4.151082 11.798480 1.531824 14 C 2.992649 5.403297 6.895943 10.063490 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515015 4.082972 4.243970 12.912437 2.561572 17 C 5.450017 3.618414 4.524832 12.160283 2.551367 18 C 1.380677 6.099512 7.854566 6.862604 4.405374 19 C 6.840355 4.972980 4.703166 14.202089 3.854631 20 C 6.787284 4.587317 4.959240 13.510425 3.842506 21 C 6.102763 2.198893 1.322927 12.521130 3.526190 22 C 2.315838 6.493849 7.949712 7.761666 4.760350 23 C 7.360943 5.157720 5.021936 14.446148 4.320736 24 C 2.460718 6.876608 8.793734 5.387719 5.527523 25 C 6.533283 1.321987 1.355548 12.115395 4.072718 26 C 3.739937 8.074373 9.904378 4.831552 6.815878 27 C 2.842285 6.701495 8.799421 4.832192 5.590231 28 C 4.878187 8.967294 10.885932 3.509129 7.921991 29 C 4.226583 7.749212 9.887721 3.508719 6.891363 30 C 5.071181 8.820905 10.877382 2.595980 7.953437 31 C 6.475105 9.980686 12.062931 1.158064 9.283665 32 H 3.328744 4.933562 5.913539 10.941456 2.140781 33 H 3.036764 2.721235 4.204783 9.492246 2.159784 34 H 3.998580 3.302576 3.914425 11.070272 2.200621 35 H 2.752493 5.337577 7.093749 9.273280 2.810083 36 H 4.032738 5.492435 6.787037 11.026164 2.769338 37 H 3.215038 6.409249 7.848693 10.085212 3.494375 38 H 3.798847 2.054861 4.152323 9.743712 1.936768 39 H 5.212545 3.575179 4.906200 11.446196 2.725264 40 H 7.583434 5.777003 5.185598 15.052841 4.715123 41 H 7.523154 5.201527 5.603414 13.908892 4.717988 42 H 6.402578 3.226334 2.155260 13.077012 3.916690 43 H 3.358764 7.324506 8.677475 7.724788 5.770808 44 H 7.266232 2.101917 2.151048 12.364438 4.910838 45 H 4.092566 8.464809 10.136962 5.635981 7.100522 46 H 2.470137 5.936623 8.096357 5.651319 4.807443 47 H 5.842889 9.923998 11.780514 3.489069 8.902927 48 H 4.861858 7.898081 10.099412 3.487736 7.226021 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548895 3.660675 1.395495 3.583534 4.888895 18 C 3.671031 4.426071 5.880672 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853318 5.829663 20 C 4.723400 4.816131 2.436818 4.643009 6.145140 21 C 4.797946 2.527898 3.431193 6.002858 5.394394 22 C 3.914093 4.506862 6.162548 4.777026 2.434704 23 C 5.056936 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573977 7.020012 5.312581 3.585403 25 C 5.598250 3.473945 4.010395 6.516032 6.180356 26 C 6.159375 6.719155 8.317389 6.569556 4.720263 27 C 5.225676 5.826546 7.025382 5.365129 4.128031 28 C 7.354588 7.858954 9.422858 7.643899 5.971499 29 C 6.589081 7.108363 8.299667 6.632220 5.513670 30 C 7.537820 8.027522 9.414133 7.669836 6.301561 31 C 8.921740 9.365558 10.722734 8.981853 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034241 35 H 2.160695 4.172803 3.509392 1.090494 2.738304 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735668 3.917088 2.133652 3.578356 4.908650 40 H 5.159246 5.044454 3.426079 5.644749 6.480122 41 H 5.604435 5.735429 3.423563 5.339637 6.999262 42 H 4.942138 2.860751 3.752302 6.229772 5.529371 43 H 4.948824 5.364559 7.159267 5.825706 3.494257 44 H 6.457685 4.457045 4.797592 7.243221 7.037839 45 H 6.334156 6.888889 8.583806 6.863588 4.839088 46 H 4.581575 5.217811 6.174401 4.623693 3.728508 47 H 8.291672 8.766783 10.410587 8.612620 6.866392 48 H 7.060891 7.545683 8.551014 6.972866 6.151532 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402608 4.184860 6.871085 4.129560 4.804631 22 C 6.652767 7.247261 1.368387 8.008433 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745874 1.475047 9.258595 9.117027 25 C 4.534747 4.152854 7.385254 5.131165 4.785207 26 C 9.126270 9.106660 2.508024 10.487709 10.473745 27 C 8.100021 7.516489 2.484482 9.396014 8.888724 28 C 10.322355 10.101149 3.778898 11.675172 11.479558 29 C 9.423557 8.688063 3.763899 10.701177 10.047564 30 C 10.454801 9.913671 4.266649 11.771451 11.286285 31 C 11.808812 11.139382 5.704548 13.109995 12.500599 32 H 2.766072 3.847363 4.314957 3.986233 4.812353 33 H 4.123165 4.470966 3.661028 5.449162 5.722546 34 H 2.941937 4.209912 4.682402 4.229709 5.209675 35 H 4.550425 3.773944 4.072067 5.566392 4.932701 36 H 3.379804 2.959412 5.335495 4.154856 3.803474 37 H 4.573613 4.590056 4.289790 5.531350 5.540834 38 H 3.962457 2.850667 4.918421 5.012229 4.164726 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336160 4.693469 7.096410 3.998034 5.204700 43 H 7.568394 8.282366 2.213758 8.915577 9.545276 44 H 5.408978 4.672096 8.125678 5.877830 5.187692 45 H 9.249608 9.498259 2.735426 10.614457 10.840276 46 H 7.331518 6.551544 2.673655 8.582546 7.912738 47 H 11.258279 11.134489 4.655109 12.620059 12.511603 48 H 9.762791 8.771995 4.633949 10.984688 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756397 8.826559 0.000000 24 C 7.935982 2.536607 9.768553 0.000000 25 C 2.091640 7.702875 5.217588 8.164006 0.000000 26 C 9.019663 3.022338 11.072350 1.401398 9.329287 27 C 8.102223 3.766833 9.714423 1.400883 7.982249 28 C 10.096261 4.404155 12.175172 2.421992 10.203775 29 C 9.283220 4.948126 10.949264 2.422092 8.983939 30 C 10.214397 5.202875 12.118759 2.791739 10.046003 31 C 11.476871 6.616593 13.395764 4.229655 11.165134 32 H 4.769645 4.230353 4.839224 5.697246 5.924818 33 H 3.245560 3.817826 6.101950 4.694184 3.888759 34 H 2.642639 4.446234 5.187799 5.973817 4.134748 35 H 6.321471 4.870490 5.692965 4.864235 6.511045 36 H 5.984254 5.798385 4.301780 6.375707 6.461948 37 H 6.875031 4.677479 5.930372 5.330650 7.535835 38 H 3.770725 5.622566 5.056355 5.623922 3.250711 39 H 4.679918 7.217280 3.372181 7.354275 4.237059 40 H 4.581956 8.525232 2.163095 9.987344 5.830081 41 H 5.641216 9.388979 2.141594 9.781054 5.299117 42 H 1.081186 6.863242 4.882260 8.275345 3.152559 43 H 7.558674 1.079931 9.797258 2.941660 8.489012 44 H 3.136003 8.552048 5.751031 8.775870 1.080514 45 H 9.163883 2.726651 11.317427 2.162043 9.695391 46 H 7.457087 4.031381 8.803725 2.146765 7.220747 47 H 10.970536 5.067832 13.169759 3.406303 11.140378 48 H 9.612610 5.890391 11.101024 3.406751 9.088423 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805411 6.152855 8.075668 7.531881 8.391884 33 H 5.793981 4.974053 6.893730 6.218460 7.075109 34 H 7.004485 6.441811 8.237046 7.763159 8.570209 35 H 6.184693 4.663348 7.125237 5.846760 6.979251 36 H 7.651408 6.350112 8.709226 7.585755 8.679471 37 H 6.461334 5.534590 7.555020 6.775372 7.690661 38 H 6.962715 5.268631 7.825774 6.358747 7.562024 39 H 8.745067 6.945768 9.631627 8.025413 9.311105 40 H 11.158251 10.231461 12.394077 11.563460 12.578623 41 H 11.162328 9.422292 12.094414 10.502069 11.793527 42 H 9.289275 8.602872 10.445454 9.838531 10.693853 43 H 2.915833 4.304330 4.246506 5.302458 5.276729 44 H 9.947882 8.450127 10.721571 9.342902 10.443887 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400809 3.328655 0.000000 34 H 9.948943 2.561722 1.782501 0.000000 35 H 8.227829 3.061641 4.270749 4.700125 0.000000 36 H 9.964091 2.502123 4.748385 4.521420 1.777446 37 H 9.003258 2.487971 4.909419 4.831387 1.774742 38 H 8.742592 4.038741 2.568721 3.507329 3.451259 39 H 10.468098 4.301951 4.513872 4.670639 3.444754 40 H 13.943661 4.520843 6.127501 4.696106 6.452380 41 H 12.943705 5.786638 6.577092 6.217058 5.483995 42 H 12.003004 4.678385 3.636199 2.534513 6.707321 43 H 6.618758 5.166375 4.632643 5.208072 5.933091 44 H 11.474936 6.864969 4.778419 5.186551 7.124941 45 H 4.587305 6.825596 5.997905 7.008178 6.640099 46 H 4.600529 5.593206 4.470909 5.942168 3.822989 47 H 2.674482 8.950903 7.788146 9.076921 8.139948 48 H 2.673190 8.068388 6.704372 8.303146 6.075098 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801581 0.000000 39 H 3.097208 4.633683 2.389004 0.000000 40 H 4.973710 6.199892 5.988072 4.955817 0.000000 41 H 4.461145 6.230692 4.723858 2.501634 4.297755 42 H 6.204791 6.991363 4.582097 5.345880 4.213212 43 H 6.842569 5.654551 6.600926 8.272238 9.366272 44 H 7.148840 8.296945 3.767694 4.597783 6.605422 45 H 7.951026 6.661096 7.482486 9.248831 11.197190 46 H 5.534230 4.945400 4.347661 5.924005 9.469613 47 H 9.689427 8.460512 8.859909 10.691180 13.301844 48 H 7.841350 7.199107 6.451494 8.004087 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127469 0.000000 43 H 10.431396 7.514607 0.000000 44 H 5.501812 4.169017 9.341498 0.000000 45 H 11.600508 9.311777 2.266646 10.393293 0.000000 46 H 8.400485 8.025052 4.774352 7.656987 4.295509 47 H 13.147516 11.272944 4.702308 11.668686 2.461120 48 H 10.446422 10.258376 6.322357 9.332924 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907434416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3442 3134. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000849 -0.000003356 -0.000001993 2 9 0.000000535 -0.000002420 -0.000000067 3 9 -0.000000332 0.000001280 0.000000707 4 8 -0.000000354 0.000001426 0.000000688 5 7 -0.000000048 -0.000001156 0.000003152 6 7 0.000000032 -0.000000309 -0.000001549 7 7 -0.000000178 0.000000285 0.000003969 8 7 0.000000044 -0.000001226 0.000005453 9 7 -0.000000626 0.000002713 -0.000001163 10 6 -0.000000018 -0.000000002 0.000000269 11 6 0.000000177 -0.000000380 -0.000001537 12 6 0.000000243 -0.000001425 0.000001461 13 6 -0.000000107 0.000000355 0.000000388 14 6 -0.000000037 0.000001027 -0.000002729 15 6 0.000000462 -0.000000891 -0.000001742 16 6 0.000000197 -0.000000859 0.000000174 17 6 -0.000000456 0.000001919 0.000000717 18 6 0.000000290 -0.000001201 -0.000001789 19 6 0.000000069 -0.000000608 0.000000267 20 6 -0.000000519 0.000002259 0.000000815 21 6 0.000000147 -0.000001984 0.000003914 22 6 0.000000667 -0.000002624 -0.000001857 23 6 -0.000000226 0.000000982 0.000000645 24 6 0.000000246 -0.000000321 -0.000001633 25 6 -0.000000454 0.000000011 0.000005232 26 6 0.000000369 -0.000001102 -0.000002048 27 6 -0.000000245 0.000001297 -0.000001128 28 6 0.000000124 -0.000000364 -0.000001818 29 6 -0.000000471 0.000002076 -0.000001069 30 6 -0.000000291 0.000001245 -0.000001374 31 6 -0.000000033 0.000002190 -0.000001474 32 1 0.000000412 -0.000001448 -0.000001886 33 1 0.000000205 -0.000001426 0.000001597 34 1 0.000000474 -0.000002589 0.000001053 35 1 -0.000000290 0.000002000 -0.000002382 36 1 -0.000000159 0.000001476 -0.000002670 37 1 0.000000105 0.000000660 -0.000004020 38 1 -0.000000441 0.000001538 0.000001896 39 1 -0.000000681 0.000002902 0.000000865 40 1 0.000000342 -0.000001596 0.000000145 41 1 -0.000000812 0.000003482 0.000001064 42 1 0.000000455 -0.000003136 0.000003469 43 1 0.000000927 -0.000003711 -0.000002094 44 1 -0.000000600 0.000001036 0.000006256 45 1 0.000000659 -0.000002332 -0.000002485 46 1 -0.000000364 0.000001908 -0.000000802 47 1 0.000000379 -0.000000942 -0.000002265 48 1 -0.000000664 0.000003338 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000061 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= -5.46D-11 DEPred=-6.20D-12 R= 8.80D+00 Trust test= 8.80D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00066 0.00274 0.00386 0.00454 0.00582 Eigenvalues --- 0.00847 0.00940 0.01324 0.01489 0.01507 Eigenvalues --- 0.01592 0.01836 0.01954 0.02091 0.02105 Eigenvalues --- 0.02149 0.02154 0.02187 0.02192 0.02198 Eigenvalues --- 0.02202 0.02212 0.02217 0.02238 0.02254 Eigenvalues --- 0.02273 0.02277 0.02283 0.02308 0.02458 Eigenvalues --- 0.02503 0.02605 0.02755 0.02816 0.04063 Eigenvalues --- 0.04881 0.05126 0.05276 0.05637 0.05693 Eigenvalues --- 0.05721 0.05826 0.06732 0.07145 0.07241 Eigenvalues --- 0.07769 0.08482 0.08783 0.09237 0.12360 Eigenvalues --- 0.14178 0.15067 0.15491 0.15955 0.15990 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16037 0.16043 0.16099 0.16289 0.17240 Eigenvalues --- 0.17661 0.19817 0.20383 0.21070 0.22113 Eigenvalues --- 0.22465 0.22762 0.23066 0.23699 0.24090 Eigenvalues --- 0.24236 0.24497 0.24904 0.24999 0.25117 Eigenvalues --- 0.25438 0.25974 0.26208 0.26965 0.27933 Eigenvalues --- 0.28566 0.29175 0.29745 0.30783 0.31610 Eigenvalues --- 0.32627 0.33696 0.34070 0.34096 0.34565 Eigenvalues --- 0.34572 0.34627 0.34943 0.34984 0.35214 Eigenvalues --- 0.35472 0.35482 0.35549 0.35626 0.35685 Eigenvalues --- 0.35704 0.35833 0.35912 0.36187 0.36465 Eigenvalues --- 0.37117 0.39928 0.40832 0.42106 0.42559 Eigenvalues --- 0.42982 0.43464 0.44321 0.46095 0.46128 Eigenvalues --- 0.46557 0.46820 0.47315 0.47536 0.47690 Eigenvalues --- 0.48163 0.49184 0.49737 0.50488 0.52372 Eigenvalues --- 0.52893 0.53361 0.55141 0.56569 0.60335 Eigenvalues --- 0.63467 0.65833 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-9.95426918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25034 0.74966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 -0.00000 2.15988 A42 2.12739 0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82200 -0.00000 -0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 -0.00000 0.00000 -0.00000 0.00000 3.02898 D9 0.01396 -0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 -0.00000 0.00000 1.05770 D12 3.12696 -0.00000 0.00000 -0.00000 0.00000 3.12696 D13 1.96670 -0.00000 0.00000 -0.00000 0.00000 1.96670 D14 -2.23902 0.00000 0.00000 -0.00000 0.00000 -2.23902 D15 -0.16976 0.00000 0.00000 -0.00000 0.00000 -0.16976 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 0.00000 -0.00000 -3.01910 D19 0.12976 -0.00000 -0.00000 0.00000 -0.00000 0.12975 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 -0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 -0.00000 0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 -0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 -0.00000 0.00000 2.20573 D54 1.10590 -0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95747 -0.00000 -0.00002 0.00000 -0.00002 -2.95749 D90 0.18418 -0.00000 -0.00002 0.00000 -0.00002 0.18417 D91 0.19221 -0.00000 -0.00002 0.00000 -0.00002 0.19220 D92 -2.94932 -0.00000 -0.00002 0.00000 -0.00002 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 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=-1.776304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549766 2.613159 2 9 0 -3.555809 -0.925780 1.739882 3 9 0 -6.938350 -0.987072 -1.492564 4 8 0 -0.783352 0.307718 -1.220963 5 7 0 -2.204892 2.004744 0.785062 6 7 0 1.569474 -1.036504 0.238549 7 7 0 -1.995510 2.742861 -0.324595 8 7 0 -3.831067 3.466074 0.764895 9 7 0 8.697607 0.778780 -1.731844 10 6 0 -1.506805 -0.179099 -0.116110 11 6 0 -0.867423 -1.537314 0.291549 12 6 0 -1.388676 0.834271 1.047759 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783725 -2.490943 -0.902943 15 6 0 0.499034 -1.348829 0.899830 16 6 0 -3.934697 -0.765130 0.452713 17 6 0 -3.419990 -0.236711 -1.803084 18 6 0 2.669534 -0.932279 1.066361 19 6 0 -5.270005 -0.969422 0.152021 20 6 0 -4.751628 -0.432634 -2.158582 21 6 0 -3.307945 2.438367 1.413199 22 6 0 2.416824 -1.173162 2.389462 23 6 0 -5.651476 -0.795731 -1.169784 24 6 0 3.974365 -0.574138 0.479066 25 6 0 -2.994503 3.608087 -0.292225 26 6 0 5.158473 -0.666102 1.222939 27 6 0 4.034981 -0.132618 -0.849037 28 6 0 6.375834 -0.316993 0.660361 29 6 0 5.247865 0.217502 -1.423047 30 6 0 6.421636 0.126960 -0.666856 31 6 0 7.682353 0.487996 -1.256641 32 1 0 -1.519059 -1.968849 1.058448 33 1 0 -0.344505 1.144791 1.133305 34 1 0 -1.720161 0.407367 1.994167 35 1 0 -0.125940 -2.073299 -1.665879 36 1 0 -1.773975 -2.651234 -1.335291 37 1 0 -0.383418 -3.454983 -0.582199 38 1 0 -1.027227 1.242331 -1.341105 39 1 0 -2.694795 0.040886 -2.558926 40 1 0 -5.980316 -1.250635 0.919212 41 1 0 -5.092951 -0.308916 -3.179134 42 1 0 -3.676141 1.985230 2.323178 43 1 0 3.096204 -1.142903 3.228377 44 1 0 -3.115929 4.364880 -1.053822 45 1 0 5.135631 -1.024034 2.246406 46 1 0 3.118268 -0.065532 -1.422780 47 1 0 7.289905 -0.391368 1.238465 48 1 0 5.291616 0.561346 -2.450350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445794 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530782 4.239651 6.295574 0.000000 5 N 4.975747 3.365208 6.045177 2.987443 0.000000 6 N 2.561234 5.341796 8.682296 3.077807 4.877878 7 N 5.885705 4.489491 6.301445 2.864041 1.349073 8 N 7.045474 4.507189 5.880632 4.817408 2.186399 9 N 9.345099 12.849304 15.737174 9.506391 11.256211 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818187 12 C 3.569930 2.876331 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953124 4.137477 6.363073 2.816672 5.008022 15 C 1.744472 4.162500 7.821067 2.981011 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282512 17 C 6.219883 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261675 9.942964 4.323408 5.697829 19 C 6.537328 2.337022 2.342722 4.862739 4.317560 20 C 7.374199 4.107457 2.352176 4.144209 4.592573 21 C 5.820734 3.389048 5.775545 4.225169 1.341384 22 C 1.715217 6.012945 10.130352 5.046712 5.833818 23 C 7.481095 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643091 11.097080 5.128707 6.702796 25 C 7.009251 5.000047 6.173348 4.079728 2.086802 26 C 4.698244 8.733463 12.402020 6.498174 7.845017 27 C 4.972982 8.059262 11.025343 4.852685 6.795190 28 C 6.073532 10.008672 13.503762 7.428565 8.890155 29 C 6.290370 9.424218 12.245801 6.035275 7.975811 30 C 6.755828 10.317464 13.431756 7.228523 8.947129 31 C 8.189495 11.716408 14.696817 8.467699 10.209147 32 H 2.789256 2.387613 6.069618 3.304503 4.041602 33 H 3.266066 3.868809 7.410723 2.536899 2.078901 34 H 3.218260 2.282881 6.428938 3.350314 2.061191 35 H 4.400733 4.967898 6.900641 2.509856 5.192262 36 H 4.818384 3.950800 5.428162 3.122467 5.134172 37 H 3.891542 4.674719 7.063036 3.837432 5.915724 38 H 5.159531 4.537280 6.319379 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348395 3.908836 40 H 6.954878 2.580167 2.608440 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773606 5.422985 42 H 5.678571 2.971312 5.834079 4.872701 2.128557 43 H 2.451321 6.819974 11.090709 6.078806 6.631673 44 H 7.964976 5.999113 6.591417 4.682886 3.127576 45 H 4.423837 8.706741 12.639710 6.987887 8.074174 46 H 4.905134 7.435440 10.098994 3.924625 6.123450 47 H 6.774302 10.870444 14.500229 8.468470 9.802964 48 H 7.116546 9.901844 12.364749 6.203302 8.291497 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050964 2.253730 0.000000 9 N 7.614984 10.962696 13.054613 0.000000 10 C 3.213163 2.969874 4.411990 10.375845 0.000000 11 C 2.488390 4.469017 5.834478 10.047299 1.555552 12 C 3.592390 2.427822 3.601621 10.462427 1.547728 13 C 4.647825 3.293979 4.151084 11.798481 1.531824 14 C 2.992648 5.403297 6.895944 10.063489 2.546876 15 C 1.296412 4.946099 6.476981 8.869557 2.534520 16 C 5.515016 4.082972 4.243971 12.912437 2.561572 17 C 5.450016 3.618414 4.524834 12.160282 2.551367 18 C 1.380677 6.099512 7.854566 6.862604 4.405374 19 C 6.840355 4.972979 4.703167 14.202089 3.854631 20 C 6.787284 4.587316 4.959242 13.510424 3.842506 21 C 6.102766 2.198893 1.322927 12.521134 3.526191 22 C 2.315838 6.493846 7.949709 7.761667 4.760348 23 C 7.360943 5.157719 5.021938 14.446147 4.320736 24 C 2.460718 6.876610 8.793736 5.387720 5.527523 25 C 6.533286 1.321987 1.355548 12.115399 4.072719 26 C 3.739938 8.074365 9.904369 4.831552 6.815875 27 C 2.842284 6.701510 8.799436 4.832192 5.590235 28 C 4.878188 8.967287 10.885924 3.509130 7.921989 29 C 4.226581 7.749227 9.887736 3.508719 6.891367 30 C 5.071181 8.820909 10.877386 2.595980 7.953437 31 C 6.475105 9.980690 12.062935 1.158064 9.283666 32 H 3.328744 4.933562 5.913539 10.941456 2.140781 33 H 3.036766 2.721235 4.204783 9.492251 2.159784 34 H 3.998582 3.302576 3.914425 11.070275 2.200621 35 H 2.752493 5.337577 7.093750 9.273279 2.810082 36 H 4.032738 5.492435 6.787037 11.026163 2.769338 37 H 3.215036 6.409249 7.848693 10.085210 3.494375 38 H 3.798848 2.054861 4.152324 9.743713 1.936768 39 H 5.212545 3.575178 4.906202 11.446195 2.725264 40 H 7.583435 5.777002 5.185599 15.052842 4.715123 41 H 7.523154 5.201526 5.603416 13.908890 4.717988 42 H 6.402580 3.226334 2.155260 13.077016 3.916691 43 H 3.358764 7.324502 8.677471 7.724789 5.770806 44 H 7.266235 2.101917 2.151048 12.364443 4.910838 45 H 4.092569 8.464793 10.136943 5.635981 7.100517 46 H 2.470134 5.936650 8.096384 5.651319 4.807451 47 H 5.842891 9.923986 11.780499 3.489069 8.902924 48 H 4.861856 7.898104 10.099436 3.487736 7.226027 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548895 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426072 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853317 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797946 2.527898 3.431194 6.002858 5.394395 22 C 3.914093 4.506860 6.162547 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161390 6.512909 24 C 4.940221 5.573978 7.020012 5.312581 3.585404 25 C 5.598250 3.473945 4.010395 6.516033 6.180356 26 C 6.159377 6.719149 8.317387 6.569562 4.720264 27 C 5.225674 5.826556 7.025384 5.365121 4.128030 28 C 7.354589 7.858950 9.422857 7.643903 5.971500 29 C 6.589079 7.108373 8.299669 6.632213 5.513669 30 C 7.537820 8.027525 9.414133 7.669835 6.301561 31 C 8.921740 9.365561 10.722734 8.981852 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034242 35 H 2.160695 4.172804 3.509391 1.090494 2.738305 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735668 3.917088 2.133652 3.578356 4.908650 40 H 5.159246 5.044454 3.426079 5.644748 6.480122 41 H 5.604435 5.735429 3.423563 5.339636 6.999261 42 H 4.942138 2.860751 3.752304 6.229772 5.529372 43 H 4.948824 5.364556 7.159266 5.825707 3.494257 44 H 6.457685 4.457045 4.797592 7.243221 7.037839 45 H 6.334159 6.888877 8.583804 6.863599 4.839090 46 H 4.581572 5.217830 6.174405 4.623678 3.728506 47 H 8.291674 8.766775 10.410585 8.612627 6.866393 48 H 7.060889 7.545698 8.551017 6.972855 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402609 4.184862 6.871085 4.129561 4.804632 22 C 6.652766 7.247260 1.368387 8.008433 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745873 1.475047 9.258595 9.117026 25 C 4.534746 4.152854 7.385254 5.131164 4.785207 26 C 9.126269 9.106658 2.508024 10.487708 10.473743 27 C 8.100023 7.516490 2.484482 9.396016 8.888724 28 C 10.322354 10.101147 3.778898 11.675172 11.479557 29 C 9.423560 8.688063 3.763899 10.701178 10.047564 30 C 10.454802 9.913671 4.266649 11.771452 11.286284 31 C 11.808813 11.139382 5.704548 13.109995 12.500598 32 H 2.766073 3.847364 4.314957 3.986234 4.812353 33 H 4.123164 4.470966 3.661029 5.449162 5.722546 34 H 2.941937 4.209912 4.682403 4.229709 5.209675 35 H 4.550424 3.773943 4.072068 5.566391 4.932699 36 H 3.379803 2.959412 5.335495 4.154855 3.803474 37 H 4.573613 4.590055 4.289791 5.531350 5.540834 38 H 3.962456 2.850667 4.918420 5.012229 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336162 4.693471 7.096410 3.998036 5.204702 43 H 7.568394 8.282364 2.213758 8.915577 9.545275 44 H 5.408977 4.672096 8.125678 5.877829 5.187692 45 H 9.249605 9.498257 2.735426 10.614456 10.840275 46 H 7.331523 6.551546 2.673655 8.582549 7.912739 47 H 11.258277 11.134487 4.655109 12.620058 12.511601 48 H 9.762795 8.771997 4.633949 10.984691 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838802 0.000000 23 C 4.756399 8.826559 0.000000 24 C 7.935984 2.536607 9.768553 0.000000 25 C 2.091640 7.702872 5.217588 8.164007 0.000000 26 C 9.019654 3.022338 11.072349 1.401398 9.329278 27 C 8.102237 3.766834 9.714424 1.400883 7.982265 28 C 10.096254 4.404154 12.175171 2.421992 10.203768 29 C 9.283233 4.948127 10.949265 2.422092 8.983955 30 C 10.214401 5.202875 12.118759 2.791739 10.046007 31 C 11.476875 6.616593 13.395764 4.229655 11.165138 32 H 4.769646 4.230354 4.839224 5.697246 5.924818 33 H 3.245560 3.817823 6.101949 4.694186 3.888759 34 H 2.642639 4.446232 5.187799 5.973819 4.134748 35 H 6.321472 4.870491 5.692963 4.864235 6.511046 36 H 5.984255 5.798386 4.301778 6.375706 6.461948 37 H 6.875031 4.677481 5.930372 5.330650 7.535835 38 H 3.770725 5.622563 5.056354 5.623922 3.250711 39 H 4.679919 7.217278 3.372181 7.354274 4.237060 40 H 4.581957 8.525233 2.163095 9.987344 5.830080 41 H 5.641217 9.388978 2.141594 9.781053 5.299117 42 H 1.081186 6.863240 4.882262 8.275346 3.152559 43 H 7.558670 1.079931 9.797257 2.941661 8.489008 44 H 3.136003 8.552045 5.751030 8.775871 1.080514 45 H 9.163865 2.726649 11.317426 2.162044 9.695373 46 H 7.457111 4.031383 8.803727 2.146765 7.220776 47 H 10.970523 5.067832 13.169758 3.406303 11.140364 48 H 9.612631 5.890393 11.101025 3.406751 9.088448 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075669 7.531879 8.391884 33 H 5.793974 4.974067 6.893724 6.218472 7.075112 34 H 7.004480 6.441821 8.237043 7.763169 8.570212 35 H 6.184699 4.663339 7.125242 5.846753 6.979250 36 H 7.651413 6.350105 8.709230 7.585748 8.679470 37 H 6.461342 5.534579 7.555027 6.775361 7.690659 38 H 6.962709 5.268639 7.825769 6.358755 7.562025 39 H 8.745065 6.945768 9.631624 8.025413 9.311103 40 H 11.158250 10.231463 12.394076 11.563462 12.578624 41 H 11.162326 9.422291 12.094412 10.502068 11.793525 42 H 9.289267 8.602885 10.445448 9.838544 10.693856 43 H 2.915831 4.304333 4.246505 5.302461 5.276730 44 H 9.947871 8.450144 10.721563 9.342918 10.443891 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400814 3.328654 0.000000 34 H 9.948946 2.561721 1.782501 0.000000 35 H 8.227828 3.061641 4.270750 4.700125 0.000000 36 H 9.964090 2.502123 4.748385 4.521419 1.777446 37 H 9.003257 2.487971 4.909419 4.831386 1.774742 38 H 8.742594 4.038741 2.568721 3.507329 3.451260 39 H 10.468097 4.301952 4.513872 4.670639 3.444753 40 H 13.943662 4.520844 6.127501 4.696106 6.452378 41 H 12.943703 5.786639 6.577092 6.217058 5.483993 42 H 12.003008 4.678385 3.636198 2.534513 6.707321 43 H 6.618760 5.166375 4.632640 5.208070 5.933093 44 H 11.474941 6.864969 4.778419 5.186551 7.124941 45 H 4.587305 6.825600 5.997890 7.008168 6.640110 46 H 4.600529 5.593202 4.470934 5.942185 3.822972 47 H 2.674482 8.950905 7.788136 9.076914 8.139956 48 H 2.673190 8.068386 6.704390 8.303160 6.075086 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801582 0.000000 39 H 3.097209 4.633683 2.389004 0.000000 40 H 4.973708 6.199891 5.988071 4.955817 0.000000 41 H 4.461145 6.230691 4.723857 2.501634 4.297755 42 H 6.204791 6.991364 4.582097 5.345882 4.213214 43 H 6.842570 5.654553 6.600923 8.272237 9.366273 44 H 7.148840 8.296945 3.767694 4.597783 6.605421 45 H 7.951036 6.661112 7.482476 9.248828 11.197190 46 H 5.534216 4.945378 4.347678 5.924007 9.469616 47 H 9.689435 8.460523 8.859901 10.691177 13.301843 48 H 7.841339 7.199091 6.451507 8.004088 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127471 0.000000 43 H 10.431394 7.514603 0.000000 44 H 5.501812 4.169017 9.341493 0.000000 45 H 11.600507 9.311760 2.266640 10.393273 0.000000 46 H 8.400485 8.025075 4.774355 7.657016 4.295509 47 H 13.147514 11.272932 4.702306 11.668670 2.461120 48 H 10.446421 10.258396 6.322360 9.332951 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906715699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 251. 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 3.89D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2631 2174. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000783 -0.000003113 -0.000001977 2 9 0.000000517 -0.000002413 -0.000000103 3 9 -0.000000317 0.000001279 0.000000714 4 8 -0.000000346 0.000001405 0.000000680 5 7 0.000000052 -0.000001142 0.000003095 6 7 0.000000181 -0.000000166 -0.000001578 7 7 -0.000000296 0.000000196 0.000003990 8 7 -0.000000110 -0.000001250 0.000005308 9 7 -0.000000502 0.000002748 -0.000001226 10 6 -0.000000011 0.000000012 0.000000296 11 6 0.000000184 -0.000000448 -0.000001555 12 6 0.000000199 -0.000001385 0.000001494 13 6 -0.000000114 0.000000352 0.000000397 14 6 -0.000000055 0.000001016 -0.000002743 15 6 0.000000297 -0.000001124 -0.000001656 16 6 0.000000177 -0.000000869 0.000000211 17 6 -0.000000454 0.000001926 0.000000711 18 6 0.000000373 -0.000001100 -0.000001713 19 6 0.000000119 -0.000000605 0.000000302 20 6 -0.000000533 0.000002258 0.000000821 21 6 0.000000226 -0.000002017 0.000003978 22 6 0.000000730 -0.000002797 -0.000001994 23 6 -0.000000249 0.000000981 0.000000608 24 6 0.000000144 -0.000000306 -0.000001640 25 6 -0.000000318 0.000000133 0.000005317 26 6 0.000000335 -0.000001146 -0.000002065 27 6 -0.000000225 0.000001317 -0.000001078 28 6 0.000000206 -0.000000364 -0.000001923 29 6 -0.000000410 0.000002119 -0.000001015 30 6 -0.000000173 0.000001281 -0.000001431 31 6 -0.000000370 0.000002091 -0.000001309 32 1 0.000000423 -0.000001431 -0.000001903 33 1 0.000000208 -0.000001433 0.000001595 34 1 0.000000491 -0.000002591 0.000001049 35 1 -0.000000280 0.000002006 -0.000002396 36 1 -0.000000146 0.000001475 -0.000002667 37 1 0.000000108 0.000000663 -0.000004013 38 1 -0.000000438 0.000001542 0.000001890 39 1 -0.000000675 0.000002899 0.000000862 40 1 0.000000334 -0.000001595 0.000000143 41 1 -0.000000812 0.000003478 0.000001061 42 1 0.000000447 -0.000003136 0.000003493 43 1 0.000000925 -0.000003738 -0.000002107 44 1 -0.000000608 0.000001031 0.000006248 45 1 0.000000668 -0.000002380 -0.000002499 46 1 -0.000000363 0.000001955 -0.000000792 47 1 0.000000359 -0.000000989 -0.000002283 48 1 -0.000000680 0.000003375 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006248 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000014 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= 1.91D-11 DEPred=-1.78D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00268 0.00325 0.00455 0.00579 Eigenvalues --- 0.00839 0.00930 0.01266 0.01478 0.01502 Eigenvalues --- 0.01597 0.01837 0.01959 0.02091 0.02106 Eigenvalues --- 0.02149 0.02154 0.02186 0.02191 0.02197 Eigenvalues --- 0.02202 0.02212 0.02216 0.02238 0.02251 Eigenvalues --- 0.02272 0.02277 0.02284 0.02307 0.02452 Eigenvalues --- 0.02503 0.02555 0.02759 0.02821 0.04064 Eigenvalues --- 0.04879 0.05114 0.05270 0.05635 0.05693 Eigenvalues --- 0.05717 0.05833 0.06713 0.07067 0.07136 Eigenvalues --- 0.07739 0.08434 0.08777 0.09223 0.12250 Eigenvalues --- 0.13772 0.15006 0.15524 0.15953 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16014 Eigenvalues --- 0.16036 0.16043 0.16098 0.16277 0.17242 Eigenvalues --- 0.17513 0.19629 0.20362 0.20986 0.22105 Eigenvalues --- 0.22431 0.22756 0.23079 0.23704 0.24046 Eigenvalues --- 0.24231 0.24490 0.24901 0.24999 0.25125 Eigenvalues --- 0.25400 0.25973 0.26184 0.26920 0.27911 Eigenvalues --- 0.28424 0.29132 0.29706 0.30795 0.31496 Eigenvalues --- 0.32557 0.33655 0.34071 0.34087 0.34554 Eigenvalues --- 0.34573 0.34624 0.34943 0.34953 0.35167 Eigenvalues --- 0.35468 0.35481 0.35525 0.35615 0.35668 Eigenvalues --- 0.35699 0.35840 0.35912 0.36192 0.36460 Eigenvalues --- 0.37013 0.39709 0.40637 0.42106 0.42446 Eigenvalues --- 0.42902 0.43440 0.44304 0.45923 0.46127 Eigenvalues --- 0.46531 0.46793 0.47266 0.47534 0.47687 Eigenvalues --- 0.48148 0.48948 0.49693 0.50309 0.52378 Eigenvalues --- 0.52890 0.53336 0.55149 0.56575 0.60265 Eigenvalues --- 0.63334 0.65755 1.29832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.90608853D-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: 0.87745 0.12255 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 -0.00000 0.00000 0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 -0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 0.00000 -0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00000 -0.00000 -0.00000 1.96670 D14 -2.23902 -0.00000 -0.00000 -0.00000 -0.00000 -2.23902 D15 -0.16976 0.00000 -0.00000 -0.00000 -0.00000 -0.16976 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12975 -0.00000 0.00000 0.00000 0.00000 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 -0.00000 -0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00000 0.00000 -2.95748 D90 0.18417 0.00000 0.00000 0.00000 0.00000 0.18417 D91 0.19220 0.00000 0.00000 0.00000 0.00000 0.19220 D92 -2.94934 0.00000 0.00000 -0.00000 0.00000 -2.94933 D93 3.14106 -0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 0.00000 -0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 -0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.814451D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549765 2.613159 2 9 0 -3.555809 -0.925780 1.739882 3 9 0 -6.938350 -0.987073 -1.492563 4 8 0 -0.783352 0.307718 -1.220963 5 7 0 -2.204892 2.004744 0.785062 6 7 0 1.569474 -1.036502 0.238549 7 7 0 -1.995510 2.742862 -0.324595 8 7 0 -3.831070 3.466073 0.764892 9 7 0 8.697607 0.778778 -1.731844 10 6 0 -1.506805 -0.179098 -0.116110 11 6 0 -0.867423 -1.537313 0.291550 12 6 0 -1.388677 0.834271 1.047759 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783724 -2.490942 -0.902943 15 6 0 0.499034 -1.348828 0.899831 16 6 0 -3.934697 -0.765131 0.452713 17 6 0 -3.419990 -0.236711 -1.803083 18 6 0 2.669534 -0.932278 1.066361 19 6 0 -5.270005 -0.969422 0.152022 20 6 0 -4.751628 -0.432634 -2.158582 21 6 0 -3.307948 2.438366 1.413197 22 6 0 2.416825 -1.173162 2.389462 23 6 0 -5.651475 -0.795731 -1.169784 24 6 0 3.974365 -0.574138 0.479066 25 6 0 -2.994504 3.608086 -0.292227 26 6 0 5.158474 -0.666105 1.222938 27 6 0 4.034980 -0.132615 -0.849036 28 6 0 6.375835 -0.316996 0.660360 29 6 0 5.247865 0.217505 -1.423046 30 6 0 6.421636 0.126959 -0.666856 31 6 0 7.682354 0.487995 -1.256642 32 1 0 -1.519059 -1.968848 1.058449 33 1 0 -0.344505 1.144793 1.133305 34 1 0 -1.720162 0.407368 1.994167 35 1 0 -0.125940 -2.073298 -1.665878 36 1 0 -1.773974 -2.651234 -1.335291 37 1 0 -0.383417 -3.454982 -0.582198 38 1 0 -1.027227 1.242331 -1.341104 39 1 0 -2.694795 0.040887 -2.558926 40 1 0 -5.980316 -1.250636 0.919213 41 1 0 -5.092951 -0.308916 -3.179134 42 1 0 -3.676144 1.985229 2.323175 43 1 0 3.096205 -1.142904 3.228377 44 1 0 -3.115930 4.364879 -1.053824 45 1 0 5.135632 -1.024040 2.246404 46 1 0 3.118268 -0.065526 -1.422778 47 1 0 7.289907 -0.391375 1.238463 48 1 0 5.291616 0.561351 -2.450349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445794 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530782 4.239651 6.295574 0.000000 5 N 4.975748 3.365209 6.045177 2.987442 0.000000 6 N 2.561234 5.341796 8.682296 3.077806 4.877878 7 N 5.885705 4.489492 6.301446 2.864041 1.349073 8 N 7.045474 4.507188 5.880629 4.817407 2.186399 9 N 9.345099 12.849304 15.737174 9.506392 11.256212 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387238 3.818186 12 C 3.569930 2.876331 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953124 4.137476 6.363072 2.816671 5.008021 15 C 1.744472 4.162500 7.821067 2.981011 4.309389 16 C 5.225812 1.351358 3.585428 3.726013 3.282512 17 C 6.219883 3.611906 3.610861 2.754474 3.633053 18 C 2.534955 6.261675 9.942964 4.323409 5.697830 19 C 6.537328 2.337022 2.342722 4.862739 4.317560 20 C 7.374199 4.107457 2.352176 4.144209 4.592572 21 C 5.820735 3.389047 5.775543 4.225168 1.341384 22 C 1.715217 6.012945 10.130352 5.046712 5.833820 23 C 7.481095 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643091 11.097080 5.128708 6.702797 25 C 7.009251 5.000047 6.173347 4.079727 2.086802 26 C 4.698244 8.733464 12.402020 6.498175 7.845020 27 C 4.972982 8.059262 11.025343 4.852684 6.795189 28 C 6.073532 10.008673 13.503762 7.428566 8.890158 29 C 6.290370 9.424218 12.245802 6.035275 7.975811 30 C 6.755828 10.317464 13.431756 7.228524 8.947130 31 C 8.189495 11.716408 14.696818 8.467700 10.209149 32 H 2.789256 2.387613 6.069618 3.304503 4.041602 33 H 3.266067 3.868809 7.410723 2.536899 2.078901 34 H 3.218261 2.282881 6.428937 3.350314 2.061191 35 H 4.400733 4.967897 6.900641 2.509856 5.192261 36 H 4.818384 3.950799 5.428162 3.122467 5.134171 37 H 3.891542 4.674718 7.063036 3.837432 5.915724 38 H 5.159531 4.537281 6.319379 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348395 3.908835 40 H 6.954878 2.580167 2.608440 5.832431 4.986915 41 H 8.326442 5.190380 2.590350 4.773606 5.422984 42 H 5.678572 2.971310 5.834074 4.872700 2.128557 43 H 2.451321 6.819974 11.090710 6.078806 6.631675 44 H 7.964977 5.999114 6.591417 4.682885 3.127576 45 H 4.423837 8.706742 12.639710 6.987888 8.074178 46 H 4.905134 7.435439 10.098994 3.924624 6.123448 47 H 6.774302 10.870444 14.500229 8.468471 9.802967 48 H 7.116546 9.901844 12.364749 6.203301 8.291495 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050964 2.253730 0.000000 9 N 7.614984 10.962697 13.054616 0.000000 10 C 3.213163 2.969874 4.411989 10.375845 0.000000 11 C 2.488390 4.469017 5.834477 10.047299 1.555552 12 C 3.592391 2.427822 3.601621 10.462428 1.547728 13 C 4.647825 3.293980 4.151081 11.798481 1.531824 14 C 2.992648 5.403297 6.895942 10.063489 2.546875 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082973 4.243969 12.912438 2.561572 17 C 5.450017 3.618414 4.524830 12.160282 2.551367 18 C 1.380677 6.099512 7.854567 6.862604 4.405375 19 C 6.840355 4.972981 4.703165 14.202090 3.854631 20 C 6.787284 4.587316 4.959239 13.510424 3.842506 21 C 6.102766 2.198893 1.322927 12.521137 3.526190 22 C 2.315838 6.493847 7.949712 7.761667 4.760349 23 C 7.360943 5.157720 5.021934 14.446147 4.320736 24 C 2.460718 6.876610 8.793737 5.387720 5.527524 25 C 6.533285 1.321987 1.355548 12.115401 4.072718 26 C 3.739938 8.074367 9.904373 4.831552 6.815876 27 C 2.842284 6.701509 8.799435 4.832192 5.590235 28 C 4.878188 8.967289 10.885928 3.509130 7.921990 29 C 4.226582 7.749226 9.887736 3.508719 6.891367 30 C 5.071181 8.820909 10.877388 2.595980 7.953438 31 C 6.475105 9.980690 12.062938 1.158064 9.283667 32 H 3.328744 4.933562 5.913539 10.941456 2.140781 33 H 3.036767 2.721234 4.204783 9.492252 2.159784 34 H 3.998582 3.302576 3.914425 11.070277 2.200621 35 H 2.752493 5.337577 7.093748 9.273278 2.810082 36 H 4.032738 5.492436 6.787035 11.026163 2.769338 37 H 3.215036 6.409249 7.848692 10.085208 3.494375 38 H 3.798848 2.054861 4.152323 9.743714 1.936768 39 H 5.212545 3.575178 4.906198 11.446195 2.725264 40 H 7.583434 5.777003 5.185597 15.052842 4.715123 41 H 7.523154 5.201527 5.603412 13.908890 4.717988 42 H 6.402580 3.226334 2.155260 13.077019 3.916690 43 H 3.358764 7.324503 8.677474 7.724789 5.770807 44 H 7.266234 2.101917 2.151048 12.364445 4.910837 45 H 4.092568 8.464796 10.136948 5.635981 7.100518 46 H 2.470134 5.936647 8.096381 5.651319 4.807450 47 H 5.842890 9.923989 11.780505 3.489070 8.902925 48 H 4.861856 7.898102 10.099434 3.487736 7.226026 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839903 4.494283 17 C 3.548895 3.660674 1.395495 3.583533 4.888895 18 C 3.671031 4.426073 5.880672 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853317 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797945 2.527898 3.431192 6.002857 5.394395 22 C 3.914093 4.506861 6.162547 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161390 6.512909 24 C 4.940221 5.573980 7.020012 5.312580 3.585403 25 C 5.598250 3.473944 4.010395 6.516032 6.180356 26 C 6.159377 6.719152 8.317388 6.569560 4.720264 27 C 5.225674 5.826556 7.025384 5.365122 4.128030 28 C 7.354589 7.858952 9.422857 7.643902 5.971500 29 C 6.589079 7.108373 8.299669 6.632214 5.513670 30 C 7.537820 8.027527 9.414134 7.669835 6.301561 31 C 8.921740 9.365563 10.722735 8.981851 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642766 34 H 2.721737 1.089870 2.897503 4.203613 3.034242 35 H 2.160695 4.172804 3.509391 1.090494 2.738305 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750382 39 H 3.735668 3.917088 2.133652 3.578356 4.908650 40 H 5.159245 5.044454 3.426079 5.644747 6.480122 41 H 5.604435 5.735429 3.423563 5.339637 6.999262 42 H 4.942137 2.860751 3.752301 6.229771 5.529372 43 H 4.948824 5.364558 7.159266 5.825707 3.494257 44 H 6.457684 4.457045 4.797591 7.243220 7.037839 45 H 6.334159 6.888880 8.583804 6.863597 4.839089 46 H 4.581573 5.217829 6.174405 4.623680 3.728507 47 H 8.291673 8.766777 10.410585 8.612626 6.866392 48 H 7.060889 7.545697 8.551017 6.972856 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402607 4.184859 6.871087 4.129559 4.804629 22 C 6.652767 7.247260 1.368387 8.008433 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745873 1.475047 9.258595 9.117027 25 C 4.534746 4.152853 7.385255 5.131164 4.785206 26 C 9.126270 9.106658 2.508024 10.487709 10.473744 27 C 8.100023 7.516490 2.484482 9.396016 8.888724 28 C 10.322354 10.101147 3.778898 11.675172 11.479557 29 C 9.423560 8.688063 3.763899 10.701178 10.047564 30 C 10.454802 9.913671 4.266649 11.771452 11.286285 31 C 11.808813 11.139382 5.704548 13.109996 12.500598 32 H 2.766073 3.847364 4.314957 3.986234 4.812353 33 H 4.123164 4.470966 3.661030 5.449162 5.722546 34 H 2.941937 4.209912 4.682404 4.229709 5.209675 35 H 4.550424 3.773943 4.072068 5.566390 4.932699 36 H 3.379802 2.959412 5.335495 4.154855 3.803474 37 H 4.573612 4.590055 4.289790 5.531349 5.540834 38 H 3.962457 2.850667 4.918420 5.012230 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336159 4.693468 7.096412 3.998033 5.204698 43 H 7.568394 8.282365 2.213758 8.915578 9.545276 44 H 5.408977 4.672095 8.125679 5.877829 5.187691 45 H 9.249606 9.498257 2.735426 10.614457 10.840275 46 H 7.331522 6.551546 2.673655 8.582549 7.912739 47 H 11.258278 11.134488 4.655109 12.620058 12.511602 48 H 9.762795 8.771997 4.633949 10.984690 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756396 8.826560 0.000000 24 C 7.935985 2.536607 9.768553 0.000000 25 C 2.091640 7.702874 5.217587 8.164008 0.000000 26 C 9.019658 3.022338 11.072350 1.401398 9.329281 27 C 8.102236 3.766834 9.714424 1.400883 7.982263 28 C 10.096258 4.404154 12.175171 2.421992 10.203771 29 C 9.283234 4.948127 10.949265 2.422092 8.983954 30 C 10.214403 5.202875 12.118759 2.791739 10.046008 31 C 11.476877 6.616593 13.395764 4.229655 11.165140 32 H 4.769645 4.230354 4.839224 5.697246 5.924817 33 H 3.245561 3.817825 6.101949 4.694187 3.888759 34 H 2.642639 4.446234 5.187799 5.973820 4.134748 35 H 6.321471 4.870491 5.692963 4.864234 6.511045 36 H 5.984253 5.798385 4.301778 6.375706 6.461947 37 H 6.875030 4.677480 5.930372 5.330649 7.535834 38 H 3.770724 5.622564 5.056355 5.623923 3.250711 39 H 4.679916 7.217279 3.372181 7.354274 4.237058 40 H 4.581955 8.525233 2.163095 9.987345 5.830081 41 H 5.641214 9.388978 2.141594 9.781053 5.299115 42 H 1.081186 6.863243 4.882258 8.275348 3.152559 43 H 7.558674 1.079931 9.797258 2.941661 8.489010 44 H 3.136003 8.552046 5.751030 8.775872 1.080514 45 H 9.163871 2.726649 11.317426 2.162043 9.695377 46 H 7.457109 4.031383 8.803727 2.146765 7.220772 47 H 10.970528 5.067832 13.169758 3.406303 11.140368 48 H 9.612630 5.890393 11.101025 3.406751 9.088446 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075669 7.531880 8.391884 33 H 5.793977 4.974067 6.893727 6.218472 7.075114 34 H 7.004482 6.441820 8.237045 7.763169 8.570213 35 H 6.184698 4.663340 7.125241 5.846753 6.979250 36 H 7.651412 6.350105 8.709229 7.585748 8.679469 37 H 6.461340 5.534579 7.555024 6.775361 7.690658 38 H 6.962710 5.268638 7.825770 6.358754 7.562025 39 H 8.745065 6.945769 9.631625 8.025413 9.311104 40 H 11.158251 10.231463 12.394077 11.563462 12.578624 41 H 11.162327 9.422291 12.094413 10.502068 11.793525 42 H 9.289272 8.602885 10.445452 9.838545 10.693859 43 H 2.915832 4.304332 4.246505 5.302461 5.276730 44 H 9.947874 8.450142 10.721566 9.342917 10.443892 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400815 3.328654 0.000000 34 H 9.948948 2.561721 1.782501 0.000000 35 H 8.227828 3.061641 4.270750 4.700125 0.000000 36 H 9.964090 2.502123 4.748385 4.521419 1.777446 37 H 9.003255 2.487971 4.909419 4.831387 1.774742 38 H 8.742594 4.038741 2.568720 3.507329 3.451260 39 H 10.468097 4.301952 4.513872 4.670639 3.444754 40 H 13.943662 4.520844 6.127501 4.696106 6.452378 41 H 12.943703 5.786639 6.577092 6.217058 5.483993 42 H 12.003011 4.678384 3.636199 2.534513 6.707320 43 H 6.618760 5.166375 4.632641 5.208072 5.933092 44 H 11.474942 6.864969 4.778419 5.186551 7.124940 45 H 4.587305 6.825599 5.997893 7.008171 6.640108 46 H 4.600529 5.593203 4.470932 5.942183 3.822974 47 H 2.674482 8.950905 7.788139 9.076917 8.139954 48 H 2.673190 8.068386 6.704389 8.303159 6.075087 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801582 0.000000 39 H 3.097209 4.633683 2.389004 0.000000 40 H 4.973707 6.199891 5.988072 4.955817 0.000000 41 H 4.461145 6.230691 4.723858 2.501634 4.297755 42 H 6.204789 6.991362 4.582096 5.345879 4.213210 43 H 6.842570 5.654552 6.600924 8.272237 9.366273 44 H 7.148840 8.296945 3.767694 4.597782 6.605422 45 H 7.951034 6.661109 7.482478 9.248829 11.197190 46 H 5.534218 4.945380 4.347676 5.924007 9.469616 47 H 9.689433 8.460520 8.859903 10.691178 13.301844 48 H 7.841340 7.199092 6.451506 8.004088 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127467 0.000000 43 H 10.431395 7.514607 0.000000 44 H 5.501811 4.169017 9.341495 0.000000 45 H 11.600507 9.311766 2.266641 10.393277 0.000000 46 H 8.400485 8.025073 4.774355 7.657012 4.295509 47 H 13.147514 11.272937 4.702307 11.668674 2.461120 48 H 10.446421 10.258395 6.322360 9.332948 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906901900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3202 2890. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 1 cycles NFock= 1 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000818 -0.000003207 -0.000001984 2 9 0.000000522 -0.000002405 -0.000000064 3 9 -0.000000322 0.000001299 0.000000717 4 8 -0.000000352 0.000001404 0.000000699 5 7 -0.000000028 -0.000001193 0.000003122 6 7 0.000000025 -0.000000305 -0.000001581 7 7 -0.000000398 0.000000082 0.000003794 8 7 0.000000112 -0.000001128 0.000005516 9 7 -0.000000533 0.000002788 -0.000001189 10 6 0.000000000 -0.000000006 0.000000273 11 6 0.000000178 -0.000000438 -0.000001536 12 6 0.000000227 -0.000001438 0.000001461 13 6 -0.000000103 0.000000358 0.000000385 14 6 -0.000000049 0.000001019 -0.000002742 15 6 0.000000459 -0.000001023 -0.000001741 16 6 0.000000182 -0.000000866 0.000000166 17 6 -0.000000457 0.000001902 0.000000713 18 6 0.000000245 -0.000001145 -0.000001774 19 6 0.000000086 -0.000000578 0.000000299 20 6 -0.000000513 0.000002247 0.000000823 21 6 0.000000217 -0.000001916 0.000003983 22 6 0.000000687 -0.000002698 -0.000001834 23 6 -0.000000248 0.000000978 0.000000616 24 6 0.000000229 -0.000000310 -0.000001633 25 6 -0.000000417 0.000000108 0.000005305 26 6 0.000000445 -0.000001017 -0.000001984 27 6 -0.000000201 0.000001218 -0.000001244 28 6 0.000000163 -0.000000213 -0.000001974 29 6 -0.000000289 0.000002000 -0.000000997 30 6 -0.000000171 0.000001283 -0.000001433 31 6 -0.000000427 0.000002044 -0.000001300 32 1 0.000000426 -0.000001430 -0.000001906 33 1 0.000000209 -0.000001431 0.000001594 34 1 0.000000487 -0.000002585 0.000001052 35 1 -0.000000285 0.000001997 -0.000002385 36 1 -0.000000148 0.000001478 -0.000002667 37 1 0.000000102 0.000000661 -0.000004015 38 1 -0.000000453 0.000001537 0.000001887 39 1 -0.000000672 0.000002887 0.000000864 40 1 0.000000333 -0.000001584 0.000000146 41 1 -0.000000812 0.000003472 0.000001059 42 1 0.000000488 -0.000003108 0.000003489 43 1 0.000000935 -0.000003710 -0.000002095 44 1 -0.000000604 0.000001026 0.000006249 45 1 0.000000643 -0.000002317 -0.000002471 46 1 -0.000000378 0.000001878 -0.000000806 47 1 0.000000331 -0.000000919 -0.000002258 48 1 -0.000000688 0.000003302 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000933 RMS 0.000000177 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 52 58 Trust test= 0.00D+00 RLast= 7.01D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00026 0.00279 0.00451 0.00536 0.00833 Eigenvalues --- 0.00881 0.00968 0.01333 0.01480 0.01511 Eigenvalues --- 0.01642 0.01845 0.02015 0.02096 0.02124 Eigenvalues --- 0.02149 0.02156 0.02188 0.02195 0.02198 Eigenvalues --- 0.02204 0.02214 0.02223 0.02239 0.02265 Eigenvalues --- 0.02272 0.02280 0.02288 0.02308 0.02437 Eigenvalues --- 0.02503 0.02732 0.02804 0.03847 0.04072 Eigenvalues --- 0.04967 0.05160 0.05377 0.05640 0.05713 Eigenvalues --- 0.05732 0.06041 0.06780 0.07254 0.07464 Eigenvalues --- 0.08243 0.08507 0.08797 0.09236 0.12323 Eigenvalues --- 0.14138 0.15087 0.15496 0.15965 0.15991 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16015 Eigenvalues --- 0.16033 0.16046 0.16111 0.16296 0.17256 Eigenvalues --- 0.18366 0.20158 0.20879 0.21249 0.22119 Eigenvalues --- 0.22473 0.22759 0.23040 0.23705 0.24113 Eigenvalues --- 0.24239 0.24603 0.24930 0.25009 0.25284 Eigenvalues --- 0.25960 0.26073 0.26334 0.27683 0.28457 Eigenvalues --- 0.28600 0.29156 0.30570 0.30814 0.32011 Eigenvalues --- 0.32653 0.33945 0.34112 0.34337 0.34572 Eigenvalues --- 0.34580 0.34727 0.34947 0.35106 0.35303 Eigenvalues --- 0.35472 0.35485 0.35546 0.35625 0.35703 Eigenvalues --- 0.35794 0.35881 0.35958 0.36217 0.36518 Eigenvalues --- 0.37441 0.39791 0.40890 0.42112 0.42548 Eigenvalues --- 0.42988 0.43488 0.44308 0.46128 0.46196 Eigenvalues --- 0.46492 0.46808 0.47339 0.47585 0.47697 Eigenvalues --- 0.48234 0.49172 0.49778 0.50549 0.52430 Eigenvalues --- 0.52901 0.53400 0.55195 0.56557 0.60307 Eigenvalues --- 0.63242 0.65886 1.29781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.14976842D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09297 0.90703 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56161 -0.00000 -0.00000 0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 0.00000 2.93957 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 -0.00000 0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 0.00000 -0.00000 -2.90086 D6 -0.82200 -0.00000 -0.00000 0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00000 1.05770 D12 3.12696 -0.00000 0.00000 0.00000 0.00000 3.12696 D13 1.96670 0.00000 0.00000 0.00000 0.00000 1.96670 D14 -2.23902 0.00000 0.00000 0.00000 0.00000 -2.23902 D15 -0.16976 0.00000 0.00000 0.00000 0.00000 -0.16976 D16 -0.01977 -0.00000 -0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 -0.00000 -0.00000 -3.01910 D19 0.12976 -0.00000 -0.00000 -0.00000 -0.00000 0.12975 D20 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 -0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 -0.00000 -0.00000 -0.00000 0.18417 D91 0.19220 -0.00000 -0.00000 -0.00000 -0.00000 0.19219 D92 -2.94933 -0.00000 -0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.080587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549765 2.613159 2 9 0 -3.555809 -0.925780 1.739882 3 9 0 -6.938350 -0.987072 -1.492563 4 8 0 -0.783352 0.307718 -1.220964 5 7 0 -2.204892 2.004744 0.785062 6 7 0 1.569474 -1.036503 0.238549 7 7 0 -1.995511 2.742861 -0.324595 8 7 0 -3.831067 3.466075 0.764896 9 7 0 8.697607 0.778779 -1.731843 10 6 0 -1.506805 -0.179099 -0.116111 11 6 0 -0.867423 -1.537314 0.291549 12 6 0 -1.388676 0.834271 1.047758 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783724 -2.490943 -0.902944 15 6 0 0.499033 -1.348829 0.899830 16 6 0 -3.934697 -0.765130 0.452713 17 6 0 -3.419990 -0.236711 -1.803084 18 6 0 2.669534 -0.932278 1.066361 19 6 0 -5.270005 -0.969422 0.152022 20 6 0 -4.751628 -0.432635 -2.158582 21 6 0 -3.307945 2.438367 1.413199 22 6 0 2.416824 -1.173162 2.389462 23 6 0 -5.651476 -0.795731 -1.169784 24 6 0 3.974365 -0.574138 0.479066 25 6 0 -2.994503 3.608087 -0.292225 26 6 0 5.158473 -0.666101 1.222940 27 6 0 4.034981 -0.132619 -0.849037 28 6 0 6.375834 -0.316992 0.660361 29 6 0 5.247865 0.217501 -1.423047 30 6 0 6.421636 0.126959 -0.666856 31 6 0 7.682354 0.487995 -1.256641 32 1 0 -1.519059 -1.968849 1.058448 33 1 0 -0.344505 1.144792 1.133304 34 1 0 -1.720161 0.407367 1.994166 35 1 0 -0.125940 -2.073298 -1.665880 36 1 0 -1.773974 -2.651233 -1.335292 37 1 0 -0.383418 -3.454983 -0.582200 38 1 0 -1.027227 1.242331 -1.341105 39 1 0 -2.694795 0.040886 -2.558926 40 1 0 -5.980316 -1.250636 0.919213 41 1 0 -5.092952 -0.308917 -3.179134 42 1 0 -3.676140 1.985230 2.323179 43 1 0 3.096204 -1.142904 3.228376 44 1 0 -3.115930 4.364880 -1.053822 45 1 0 5.135630 -1.024033 2.246406 46 1 0 3.118269 -0.065533 -1.422780 47 1 0 7.289905 -0.391368 1.238466 48 1 0 5.291617 0.561345 -2.450350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530782 4.239651 6.295574 0.000000 5 N 4.975746 3.365208 6.045177 2.987443 0.000000 6 N 2.561234 5.341796 8.682296 3.077807 4.877878 7 N 5.885704 4.489490 6.301445 2.864041 1.349073 8 N 7.045473 4.507189 5.880633 4.817409 2.186399 9 N 9.345099 12.849304 15.737174 9.506392 11.256211 10 C 3.802520 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818187 12 C 3.569929 2.876331 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826756 14 C 3.953124 4.137477 6.363073 2.816671 5.008021 15 C 1.744472 4.162500 7.821067 2.981011 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282512 17 C 6.219882 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261675 9.942964 4.323409 5.697829 19 C 6.537327 2.337022 2.342722 4.862739 4.317560 20 C 7.374198 4.107457 2.352176 4.144209 4.592573 21 C 5.820733 3.389048 5.775546 4.225169 1.341384 22 C 1.715217 6.012944 10.130352 5.046712 5.833819 23 C 7.481094 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643090 11.097080 5.128708 6.702796 25 C 7.009250 5.000047 6.173348 4.079728 2.086802 26 C 4.698244 8.733463 12.402020 6.498174 7.845017 27 C 4.972982 8.059262 11.025344 4.852686 6.795190 28 C 6.073532 10.008672 13.503762 7.428566 8.890155 29 C 6.290370 9.424218 12.245802 6.035276 7.975812 30 C 6.755828 10.317464 13.431757 7.228524 8.947129 31 C 8.189495 11.716408 14.696818 8.467700 10.209148 32 H 2.789256 2.387613 6.069617 3.304503 4.041602 33 H 3.266066 3.868809 7.410723 2.536899 2.078901 34 H 3.218259 2.282881 6.428938 3.350314 2.061191 35 H 4.400733 4.967898 6.900642 2.509856 5.192262 36 H 4.818384 3.950800 5.428162 3.122466 5.134172 37 H 3.891542 4.674719 7.063037 3.837432 5.915724 38 H 5.159531 4.537280 6.319379 0.973350 2.547304 39 H 6.419171 4.489492 4.494617 2.348395 3.908836 40 H 6.954877 2.580167 2.608440 5.832431 4.986914 41 H 8.326441 5.190380 2.590350 4.773606 5.422985 42 H 5.678570 2.971312 5.834080 4.872702 2.128557 43 H 2.451321 6.819973 11.090709 6.078806 6.631673 44 H 7.964976 5.999113 6.591417 4.682886 3.127576 45 H 4.423837 8.706741 12.639710 6.987887 8.074174 46 H 4.905134 7.435440 10.098995 3.924626 6.123451 47 H 6.774302 10.870443 14.500229 8.468471 9.802964 48 H 7.116546 9.901845 12.364750 6.203303 8.291498 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050964 2.253730 0.000000 9 N 7.614984 10.962698 13.054614 0.000000 10 C 3.213163 2.969874 4.411990 10.375845 0.000000 11 C 2.488390 4.469017 5.834478 10.047299 1.555552 12 C 3.592390 2.427822 3.601621 10.462427 1.547728 13 C 4.647826 3.293979 4.151084 11.798481 1.531824 14 C 2.992648 5.403297 6.895944 10.063489 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082971 4.243971 12.912438 2.561572 17 C 5.450017 3.618414 4.524834 12.160283 2.551367 18 C 1.380677 6.099512 7.854566 6.862604 4.405375 19 C 6.840355 4.972979 4.703168 14.202090 3.854631 20 C 6.787284 4.587316 4.959243 13.510425 3.842506 21 C 6.102765 2.198893 1.322927 12.521135 3.526191 22 C 2.315838 6.493847 7.949709 7.761667 4.760349 23 C 7.360943 5.157718 5.021938 14.446148 4.320736 24 C 2.460718 6.876611 8.793736 5.387720 5.527524 25 C 6.533286 1.321987 1.355548 12.115401 4.072719 26 C 3.739938 8.074365 9.904369 4.831552 6.815876 27 C 2.842283 6.701511 8.799437 4.832192 5.590236 28 C 4.878188 8.967288 10.885925 3.509130 7.921990 29 C 4.226581 7.749228 9.887737 3.508719 6.891367 30 C 5.071181 8.820910 10.877386 2.595980 7.953438 31 C 6.475105 9.980691 12.062936 1.158064 9.283666 32 H 3.328744 4.933561 5.913540 10.941456 2.140781 33 H 3.036766 2.721235 4.204783 9.492251 2.159784 34 H 3.998582 3.302576 3.914425 11.070275 2.200621 35 H 2.752493 5.337577 7.093750 9.273278 2.810082 36 H 4.032738 5.492435 6.787038 11.026163 2.769338 37 H 3.215036 6.409249 7.848694 10.085209 3.494375 38 H 3.798848 2.054862 4.152324 9.743714 1.936768 39 H 5.212545 3.575178 4.906203 11.446196 2.725264 40 H 7.583434 5.777001 5.185599 15.052842 4.715123 41 H 7.523154 5.201526 5.603417 13.908891 4.717988 42 H 6.402580 3.226334 2.155260 13.077017 3.916691 43 H 3.358764 7.324503 8.677471 7.724789 5.770806 44 H 7.266235 2.101917 2.151048 12.364445 4.910838 45 H 4.092569 8.464793 10.136943 5.635981 7.100517 46 H 2.470134 5.936652 8.096385 5.651319 4.807452 47 H 5.842891 9.923987 11.780499 3.489070 8.902924 48 H 4.861856 7.898106 10.099437 3.487736 7.226027 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426072 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853318 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797946 2.527898 3.431195 6.002858 5.394394 22 C 3.914093 4.506860 6.162547 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161390 6.512909 24 C 4.940221 5.573979 7.020012 5.312580 3.585404 25 C 5.598250 3.473945 4.010395 6.516033 6.180356 26 C 6.159377 6.719149 8.317387 6.569561 4.720264 27 C 5.225674 5.826557 7.025384 5.365121 4.128030 28 C 7.354589 7.858950 9.422857 7.643903 5.971500 29 C 6.589079 7.108373 8.299670 6.632213 5.513669 30 C 7.537820 8.027526 9.414134 7.669835 6.301561 31 C 8.921740 9.365562 10.722735 8.981851 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034242 35 H 2.160695 4.172803 3.509391 1.090494 2.738305 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735668 3.917088 2.133652 3.578355 4.908650 40 H 5.159246 5.044453 3.426079 5.644748 6.480122 41 H 5.604435 5.735429 3.423563 5.339636 6.999261 42 H 4.942138 2.860751 3.752305 6.229773 5.529372 43 H 4.948824 5.364556 7.159266 5.825707 3.494257 44 H 6.457685 4.457045 4.797592 7.243221 7.037839 45 H 6.334159 6.888877 8.583804 6.863599 4.839090 46 H 4.581572 5.217831 6.174406 4.623677 3.728506 47 H 8.291674 8.766775 10.410585 8.612627 6.866393 48 H 7.060889 7.545699 8.551018 6.972854 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402609 4.184863 6.871085 4.129561 4.804633 22 C 6.652766 7.247260 1.368387 8.008432 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745874 1.475047 9.258595 9.117027 25 C 4.534746 4.152855 7.385255 5.131164 4.785207 26 C 9.126269 9.106658 2.508024 10.487708 10.473744 27 C 8.100024 7.516491 2.484482 9.396016 8.888724 28 C 10.322354 10.101147 3.778898 11.675172 11.479557 29 C 9.423560 8.688064 3.763899 10.701179 10.047565 30 C 10.454802 9.913671 4.266649 11.771452 11.286285 31 C 11.808813 11.139383 5.704548 13.109996 12.500599 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123164 4.470966 3.661029 5.449162 5.722546 34 H 2.941937 4.209912 4.682403 4.229709 5.209675 35 H 4.550425 3.773943 4.072068 5.566391 4.932700 36 H 3.379803 2.959412 5.335495 4.154855 3.803474 37 H 4.573613 4.590055 4.289791 5.531350 5.540834 38 H 3.962457 2.850667 4.918421 5.012229 4.164726 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336162 4.693472 7.096410 3.998037 5.204703 43 H 7.568394 8.282365 2.213758 8.915577 9.545275 44 H 5.408977 4.672096 8.125678 5.877829 5.187692 45 H 9.249605 9.498257 2.735426 10.614456 10.840275 46 H 7.331523 6.551547 2.673655 8.582549 7.912740 47 H 11.258277 11.134487 4.655109 12.620058 12.511602 48 H 9.762795 8.771998 4.633949 10.984691 10.096529 21 22 23 24 25 21 C 0.000000 22 C 6.838802 0.000000 23 C 4.756399 8.826559 0.000000 24 C 7.935984 2.536607 9.768553 0.000000 25 C 2.091640 7.702873 5.217588 8.164008 0.000000 26 C 9.019654 3.022338 11.072349 1.401398 9.329278 27 C 8.102237 3.766834 9.714424 1.400883 7.982266 28 C 10.096254 4.404154 12.175171 2.421992 10.203768 29 C 9.283234 4.948127 10.949265 2.422092 8.983956 30 C 10.214401 5.202875 12.118759 2.791740 10.046008 31 C 11.476875 6.616594 13.395765 4.229655 11.165140 32 H 4.769646 4.230354 4.839224 5.697246 5.924818 33 H 3.245560 3.817824 6.101949 4.694186 3.888759 34 H 2.642639 4.446232 5.187799 5.973819 4.134747 35 H 6.321472 4.870491 5.692963 4.864234 6.511046 36 H 5.984255 5.798386 4.301779 6.375706 6.461948 37 H 6.875031 4.677481 5.930372 5.330649 7.535835 38 H 3.770725 5.622564 5.056355 5.623923 3.250712 39 H 4.679920 7.217278 3.372181 7.354275 4.237060 40 H 4.581957 8.525232 2.163095 9.987344 5.830080 41 H 5.641218 9.388978 2.141594 9.781053 5.299117 42 H 1.081186 6.863239 4.882263 8.275346 3.152559 43 H 7.558670 1.079931 9.797257 2.941661 8.489008 44 H 3.136003 8.552045 5.751030 8.775872 1.080514 45 H 9.163865 2.726648 11.317426 2.162044 9.695373 46 H 7.457112 4.031383 8.803728 2.146765 7.220777 47 H 10.970523 5.067831 13.169758 3.406303 11.140364 48 H 9.612632 5.890393 11.101026 3.406751 9.088450 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075669 7.531879 8.391884 33 H 5.793974 4.974068 6.893725 6.218473 7.075113 34 H 7.004480 6.441821 8.237043 7.763169 8.570212 35 H 6.184699 4.663339 7.125242 5.846752 6.979250 36 H 7.651413 6.350104 8.709230 7.585748 8.679469 37 H 6.461342 5.534578 7.555026 6.775360 7.690659 38 H 6.962710 5.268640 7.825770 6.358756 7.562026 39 H 8.745065 6.945769 9.631625 8.025414 9.311104 40 H 11.158250 10.231463 12.394076 11.563462 12.578624 41 H 11.162327 9.422292 12.094413 10.502069 11.793526 42 H 9.289267 8.602885 10.445448 9.838544 10.693856 43 H 2.915831 4.304333 4.246505 5.302461 5.276730 44 H 9.947872 8.450145 10.721564 9.342920 10.443892 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400814 3.328655 0.000000 34 H 9.948946 2.561721 1.782501 0.000000 35 H 8.227828 3.061641 4.270750 4.700125 0.000000 36 H 9.964090 2.502123 4.748385 4.521419 1.777446 37 H 9.003256 2.487971 4.909419 4.831386 1.774742 38 H 8.742595 4.038741 2.568721 3.507329 3.451260 39 H 10.468098 4.301951 4.513872 4.670639 3.444753 40 H 13.943662 4.520844 6.127501 4.696106 6.452379 41 H 12.943704 5.786638 6.577092 6.217058 5.483994 42 H 12.003008 4.678386 3.636198 2.534513 6.707322 43 H 6.618760 5.166375 4.632640 5.208070 5.933092 44 H 11.474942 6.864969 4.778419 5.186551 7.124941 45 H 4.587305 6.825600 5.997889 7.008167 6.640110 46 H 4.600529 5.593202 4.470934 5.942185 3.822971 47 H 2.674482 8.950905 7.788136 9.076914 8.139955 48 H 2.673190 8.068386 6.704391 8.303160 6.075085 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801582 0.000000 39 H 3.097208 4.633683 2.389004 0.000000 40 H 4.973708 6.199892 5.988072 4.955817 0.000000 41 H 4.461145 6.230691 4.723858 2.501634 4.297755 42 H 6.204792 6.991364 4.582098 5.345883 4.213214 43 H 6.842570 5.654553 6.600924 8.272237 9.366272 44 H 7.148840 8.296946 3.767695 4.597784 6.605421 45 H 7.951036 6.661112 7.482477 9.248829 11.197189 46 H 5.534216 4.945377 4.347680 5.924008 9.469617 47 H 9.689434 8.460523 8.859902 10.691178 13.301843 48 H 7.841338 7.199089 6.451508 8.004089 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127472 0.000000 43 H 10.431394 7.514602 0.000000 44 H 5.501812 4.169017 9.341494 0.000000 45 H 11.600507 9.311759 2.266640 10.393274 0.000000 46 H 8.400486 8.025075 4.774356 7.657018 4.295509 47 H 13.147514 11.272931 4.702306 11.668671 2.461120 48 H 10.446422 10.258396 6.322360 9.332953 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906595315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 3439 3140. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 1 cycles NFock= 1 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000818 -0.000003200 -0.000001982 2 9 0.000000510 -0.000002425 -0.000000109 3 9 -0.000000314 0.000001279 0.000000704 4 8 -0.000000348 0.000001412 0.000000685 5 7 0.000000101 -0.000001081 0.000003143 6 7 0.000000194 -0.000000171 -0.000001588 7 7 -0.000000131 0.000000359 0.000004188 8 7 -0.000000203 -0.000001312 0.000005207 9 7 -0.000000513 0.000002732 -0.000001245 10 6 -0.000000029 0.000000008 0.000000292 11 6 0.000000183 -0.000000437 -0.000001554 12 6 0.000000180 -0.000001364 0.000001507 13 6 -0.000000106 0.000000346 0.000000394 14 6 -0.000000051 0.000001012 -0.000002732 15 6 0.000000268 -0.000001067 -0.000001629 16 6 0.000000179 -0.000000876 0.000000212 17 6 -0.000000450 0.000001939 0.000000721 18 6 0.000000396 -0.000001138 -0.000001708 19 6 0.000000126 -0.000000620 0.000000299 20 6 -0.000000536 0.000002270 0.000000821 21 6 0.000000142 -0.000002112 0.000003887 22 6 0.000000718 -0.000002744 -0.000002014 23 6 -0.000000253 0.000000978 0.000000613 24 6 0.000000148 -0.000000312 -0.000001645 25 6 -0.000000329 0.000000076 0.000005254 26 6 0.000000326 -0.000001237 -0.000002114 27 6 -0.000000238 0.000001411 -0.000001015 28 6 0.000000215 -0.000000476 -0.000001926 29 6 -0.000000471 0.000002224 -0.000001000 30 6 -0.000000185 0.000001275 -0.000001413 31 6 -0.000000314 0.000002114 -0.000001316 32 1 0.000000429 -0.000001429 -0.000001903 33 1 0.000000209 -0.000001436 0.000001596 34 1 0.000000490 -0.000002587 0.000001045 35 1 -0.000000280 0.000002004 -0.000002398 36 1 -0.000000151 0.000001475 -0.000002664 37 1 0.000000108 0.000000661 -0.000004011 38 1 -0.000000436 0.000001540 0.000001894 39 1 -0.000000672 0.000002909 0.000000861 40 1 0.000000332 -0.000001600 0.000000138 41 1 -0.000000811 0.000003485 0.000001059 42 1 0.000000423 -0.000003153 0.000003481 43 1 0.000000922 -0.000003733 -0.000002107 44 1 -0.000000601 0.000001037 0.000006253 45 1 0.000000681 -0.000002432 -0.000002515 46 1 -0.000000366 0.000002008 -0.000000776 47 1 0.000000371 -0.000001041 -0.000002304 48 1 -0.000000684 0.000003427 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000881 RMS 0.000000158 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 58 59 DE= -5.55D-11 DEPred=-1.08D-11 R= 5.13D+00 Trust test= 5.13D+00 RLast= 8.94D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00190 0.00274 0.00341 0.00497 0.00773 Eigenvalues --- 0.00921 0.01070 0.01365 0.01472 0.01520 Eigenvalues --- 0.01680 0.01842 0.02036 0.02096 0.02125 Eigenvalues --- 0.02148 0.02155 0.02187 0.02193 0.02196 Eigenvalues --- 0.02205 0.02214 0.02219 0.02236 0.02264 Eigenvalues --- 0.02272 0.02282 0.02287 0.02307 0.02438 Eigenvalues --- 0.02503 0.02792 0.02865 0.04054 0.04601 Eigenvalues --- 0.04981 0.05161 0.05521 0.05637 0.05700 Eigenvalues --- 0.05717 0.06643 0.06753 0.06854 0.07315 Eigenvalues --- 0.08406 0.08765 0.09209 0.10505 0.12234 Eigenvalues --- 0.13748 0.14646 0.15169 0.15951 0.15997 Eigenvalues --- 0.16000 0.16000 0.16005 0.16007 0.16014 Eigenvalues --- 0.16023 0.16057 0.16119 0.16281 0.17210 Eigenvalues --- 0.18356 0.19612 0.20760 0.22032 0.22135 Eigenvalues --- 0.22546 0.22789 0.22959 0.23639 0.24077 Eigenvalues --- 0.24234 0.24691 0.24915 0.25010 0.25280 Eigenvalues --- 0.25965 0.26135 0.26376 0.27720 0.28154 Eigenvalues --- 0.29015 0.29252 0.30151 0.31189 0.32365 Eigenvalues --- 0.33058 0.33806 0.34068 0.34507 0.34568 Eigenvalues --- 0.34589 0.34815 0.34935 0.35079 0.35425 Eigenvalues --- 0.35479 0.35502 0.35599 0.35615 0.35697 Eigenvalues --- 0.35818 0.35906 0.36160 0.36406 0.36883 Eigenvalues --- 0.39532 0.40254 0.42010 0.42430 0.42834 Eigenvalues --- 0.43406 0.44288 0.45582 0.46120 0.46289 Eigenvalues --- 0.46742 0.47197 0.47438 0.47678 0.48140 Eigenvalues --- 0.48597 0.49641 0.50276 0.51981 0.52897 Eigenvalues --- 0.53393 0.55164 0.56582 0.60289 0.63284 Eigenvalues --- 0.65811 1.29551 1.42427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.14059815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89714228D-03 Skip linear search -- no minimum in search direction. 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 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94887 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 0.00000 -0.00001 -0.00001 1.96669 D14 -2.23902 -0.00000 0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16976 -0.00000 0.00000 -0.00001 -0.00001 -0.16977 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12975 0.00000 0.00000 0.00000 0.00000 0.12976 D20 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20720 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 0.00000 0.00000 -0.00000 -0.00000 0.18417 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.568497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549771 2.613162 2 9 0 -3.555813 -0.925782 1.739881 3 9 0 -6.938348 -0.987063 -1.492569 4 8 0 -0.783348 0.307714 -1.220959 5 7 0 -2.204888 2.004742 0.785064 6 7 0 1.569473 -1.036508 0.238551 7 7 0 -1.995500 2.742861 -0.324592 8 7 0 -3.831064 3.466073 0.764889 9 7 0 8.697599 0.778793 -1.731849 10 6 0 -1.506804 -0.179102 -0.116107 11 6 0 -0.867424 -1.537317 0.291553 12 6 0 -1.388676 0.834267 1.047762 13 6 0 -2.976215 -0.397397 -0.489823 14 6 0 -0.783727 -2.490948 -0.902939 15 6 0 0.499033 -1.348834 0.899833 16 6 0 -3.934698 -0.765130 0.452712 17 6 0 -3.419986 -0.236709 -1.803083 18 6 0 2.669534 -0.932282 1.066361 19 6 0 -5.270006 -0.969418 0.152018 20 6 0 -4.751624 -0.432630 -2.158584 21 6 0 -3.307946 2.438365 1.413194 22 6 0 2.416825 -1.173165 2.389463 23 6 0 -5.651474 -0.795725 -1.169788 24 6 0 3.974363 -0.574139 0.479066 25 6 0 -2.994493 3.608086 -0.292226 26 6 0 5.158472 -0.666099 1.222938 27 6 0 4.034977 -0.132620 -0.849038 28 6 0 6.375832 -0.316987 0.660358 29 6 0 5.247859 0.217503 -1.423050 30 6 0 6.421631 0.126965 -0.666859 31 6 0 7.682347 0.488005 -1.256645 32 1 0 -1.519060 -1.968851 1.058453 33 1 0 -0.344504 1.144786 1.133311 34 1 0 -1.720164 0.407365 1.994169 35 1 0 -0.125943 -2.073305 -1.665875 36 1 0 -1.773978 -2.651238 -1.335286 37 1 0 -0.383421 -3.454988 -0.582194 38 1 0 -1.027221 1.242328 -1.341100 39 1 0 -2.694790 0.040888 -2.558924 40 1 0 -5.980319 -1.250631 0.919208 41 1 0 -5.092945 -0.308909 -3.179136 42 1 0 -3.676147 1.985227 2.323171 43 1 0 3.096206 -1.142905 3.228377 44 1 0 -3.115915 4.364881 -1.053823 45 1 0 5.135632 -1.024031 2.246404 46 1 0 3.118264 -0.065537 -1.422780 47 1 0 7.289904 -0.391360 1.238462 48 1 0 5.291609 0.561347 -2.450353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445799 0.000000 3 F 8.741561 4.679107 0.000000 4 O 4.530781 4.239651 6.295573 0.000000 5 N 4.975749 3.365210 6.045176 2.987442 0.000000 6 N 2.561234 5.341798 8.682295 3.077802 4.877877 7 N 5.885704 4.489495 6.301448 2.864041 1.349073 8 N 7.045477 4.507190 5.880625 4.817405 2.186399 9 N 9.345099 12.849303 15.737165 9.506381 11.256200 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114332 6.351535 2.387237 3.818187 12 C 3.569931 2.876331 6.369411 2.406403 1.450939 13 C 4.990436 2.363622 4.129371 2.416693 2.826756 14 C 3.953124 4.137475 6.363073 2.816672 5.008021 15 C 1.744473 4.162503 7.821068 2.981008 4.309389 16 C 5.225816 1.351358 3.585428 3.726013 3.282512 17 C 6.219884 3.611906 3.610861 2.754474 3.633053 18 C 2.534955 6.261678 9.942963 4.323403 5.697827 19 C 6.537333 2.337022 2.342722 4.862739 4.317560 20 C 7.374202 4.107457 2.352176 4.144209 4.592571 21 C 5.820738 3.389048 5.775538 4.225166 1.341384 22 C 1.715217 6.012949 10.130354 5.046708 5.833817 23 C 7.481099 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643092 11.097077 5.128700 6.702792 25 C 7.009251 5.000050 6.173347 4.079726 2.086802 26 C 4.698245 8.733466 12.402019 6.498167 7.845012 27 C 4.972982 8.059261 11.025337 4.852677 6.795184 28 C 6.073533 10.008674 13.503758 7.428557 8.890148 29 C 6.290370 9.424217 12.245794 6.035266 7.975803 30 C 6.755829 10.317464 13.431750 7.228515 8.947121 31 C 8.189495 11.716407 14.696810 8.467690 10.209138 32 H 2.789257 2.387614 6.069622 3.304503 4.041602 33 H 3.266064 3.868809 7.410723 2.536900 2.078901 34 H 3.218264 2.282881 6.428936 3.350314 2.061191 35 H 4.400733 4.967896 6.900639 2.509857 5.192261 36 H 4.818384 3.950796 5.428162 3.122469 5.134172 37 H 3.891541 4.674718 7.063038 3.837432 5.915724 38 H 5.159529 4.537281 6.319379 0.973350 2.547302 39 H 6.419171 4.489492 4.494617 2.348394 3.908834 40 H 6.954884 2.580167 2.608440 5.832431 4.986915 41 H 8.326444 5.190380 2.590350 4.773606 5.422983 42 H 5.678578 2.971309 5.834067 4.872699 2.128557 43 H 2.451321 6.819979 11.090712 6.078801 6.631671 44 H 7.964976 5.999117 6.591418 4.682884 3.127576 45 H 4.423838 8.706746 12.639711 6.987881 8.074170 46 H 4.905134 7.435438 10.098986 3.924618 6.123445 47 H 6.774302 10.870446 14.500226 8.468462 9.802957 48 H 7.116545 9.901842 12.364739 6.203293 8.291488 6 7 8 9 10 6 N 0.000000 7 N 5.225877 0.000000 8 N 7.050962 2.253730 0.000000 9 N 7.614984 10.962678 13.054600 0.000000 10 C 3.213161 2.969875 4.411988 10.375839 0.000000 11 C 2.488390 4.469018 5.834477 10.047298 1.555552 12 C 3.592390 2.427822 3.601621 10.462421 1.547728 13 C 4.647824 3.293982 4.151080 11.798474 1.531824 14 C 2.992648 5.403298 6.895941 10.063491 2.546876 15 C 1.296412 4.946097 6.476980 8.869556 2.534520 16 C 5.515016 4.082975 4.243969 12.912433 2.561572 17 C 5.450014 3.618416 4.524827 12.160271 2.551367 18 C 1.380677 6.099505 7.854564 6.862604 4.405373 19 C 6.840355 4.972983 4.703164 14.202084 3.854631 20 C 6.787282 4.587318 4.959235 13.510413 3.842505 21 C 6.102765 2.198893 1.322927 12.521126 3.526189 22 C 2.315838 6.493841 7.949710 7.761667 4.760347 23 C 7.360942 5.157722 5.021931 14.446139 4.320736 24 C 2.460718 6.876600 8.793731 5.387720 5.527520 25 C 6.533281 1.321987 1.355548 12.115380 4.072718 26 C 3.739938 8.074353 9.904363 4.831552 6.815872 27 C 2.842283 6.701499 8.799428 4.832192 5.590231 28 C 4.878188 8.967274 10.885917 3.509130 7.921985 29 C 4.226581 7.749213 9.887726 3.508719 6.891362 30 C 5.071181 8.820894 10.877376 2.595980 7.953432 31 C 6.475105 9.980673 12.062923 1.158064 9.283661 32 H 3.328745 4.933563 5.913539 10.941456 2.140781 33 H 3.036766 2.721233 4.204784 9.492245 2.159784 34 H 3.998585 3.302576 3.914425 11.070274 2.200621 35 H 2.752493 5.337578 7.093746 9.273279 2.810082 36 H 4.032738 5.492438 6.787034 11.026164 2.769339 37 H 3.215037 6.409250 7.848692 10.085214 3.494375 38 H 3.798843 2.054861 4.152321 9.743699 1.936768 39 H 5.212541 3.575179 4.906195 11.446182 2.725264 40 H 7.583435 5.777005 5.185596 15.052838 4.715123 41 H 7.523151 5.201528 5.603407 13.908877 4.717988 42 H 6.402581 3.226334 2.155260 13.077013 3.916688 43 H 3.358764 7.324496 8.677472 7.724790 5.770805 44 H 7.266229 2.101917 2.151048 12.364419 4.910838 45 H 4.092569 8.464782 10.136940 5.635981 7.100515 46 H 2.470133 5.936640 8.096376 5.651319 4.807446 47 H 5.842891 9.923971 11.780492 3.489070 8.902920 48 H 4.861855 7.898090 10.099424 3.487736 7.226021 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521303 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167083 3.065026 1.393661 3.839902 4.494285 17 C 3.548895 3.660674 1.395495 3.583534 4.888895 18 C 3.671031 4.426071 5.880671 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853317 5.829665 20 C 4.723401 4.816130 2.436818 4.643008 6.145140 21 C 4.797945 2.527898 3.431190 6.002856 5.394396 22 C 3.914093 4.506860 6.162547 4.777028 2.434704 23 C 5.056937 5.074037 2.788912 5.161390 6.512910 24 C 4.940221 5.573977 7.020009 5.312581 3.585403 25 C 5.598250 3.473944 4.010396 6.516032 6.180355 26 C 6.159377 6.719147 8.317385 6.569563 4.720265 27 C 5.225673 5.826554 7.025379 5.365121 4.128029 28 C 7.354589 7.858947 9.422853 7.643905 5.971500 29 C 6.589078 7.108369 8.299663 6.632214 5.513669 30 C 7.537819 8.027521 9.414128 7.669836 6.301561 31 C 8.921740 9.365556 10.722728 8.981853 7.721682 32 H 1.094982 2.806170 2.643847 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190202 2.642765 34 H 2.721738 1.089870 2.897503 4.203613 3.034245 35 H 2.160695 4.172804 3.509389 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766778 3.750380 39 H 3.735668 3.917087 2.133652 3.578357 4.908649 40 H 5.159247 5.044453 3.426079 5.644746 6.480125 41 H 5.604436 5.735428 3.423563 5.339638 6.999261 42 H 4.942136 2.860751 3.752298 6.229769 5.529374 43 H 4.948824 5.364556 7.159266 5.825708 3.494257 44 H 6.457685 4.457044 4.797593 7.243221 7.037837 45 H 6.334160 6.888875 8.583802 6.863601 4.839091 46 H 4.581570 5.217828 6.174399 4.623677 3.728505 47 H 8.291674 8.766771 10.410581 8.612630 6.866393 48 H 7.060887 7.545694 8.551010 6.972854 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767554 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402605 4.184855 6.871085 4.129556 4.804625 22 C 6.652769 7.247259 1.368387 8.008436 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745868 1.475047 9.258594 9.117022 25 C 4.534748 4.152853 7.385249 5.131166 4.785205 26 C 9.126269 9.106653 2.508024 10.487709 10.473739 27 C 8.100020 7.516482 2.484482 9.396012 8.888716 28 C 10.322352 10.101140 3.778898 11.675171 11.479551 29 C 9.423555 8.688054 3.763899 10.701173 10.047555 30 C 10.454799 9.913662 4.266649 11.771448 11.286276 31 C 11.808809 11.139372 5.704548 13.109991 12.500588 32 H 2.766075 3.847366 4.314957 3.986237 4.812357 33 H 4.123164 4.470965 3.661027 5.449162 5.722545 34 H 2.941937 4.209911 4.682406 4.229708 5.209674 35 H 4.550422 3.773941 4.072068 5.566389 4.932697 36 H 3.379800 2.959414 5.335496 4.154853 3.803475 37 H 4.573612 4.590056 4.289792 5.531350 5.540835 38 H 3.962457 2.850667 4.918414 5.012230 4.164726 39 H 3.355144 1.083636 6.547192 3.873198 2.148269 40 H 2.153577 3.872235 8.656959 1.082684 3.413447 41 H 3.839270 2.167378 8.869550 3.400619 1.083205 42 H 3.336155 4.693463 7.096414 3.998027 5.204691 43 H 7.568397 8.282363 2.213758 8.915581 9.545275 44 H 5.408980 4.672096 8.125671 5.877832 5.187692 45 H 9.249607 9.498254 2.735427 10.614459 10.840273 46 H 7.331518 6.551538 2.673655 8.582544 7.912730 47 H 11.258276 11.134481 4.655109 12.620057 12.511596 48 H 9.762789 8.771986 4.633949 10.984684 10.096516 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756392 8.826561 0.000000 24 C 7.935982 2.536607 9.768550 0.000000 25 C 2.091640 7.702869 5.217587 8.163998 0.000000 26 C 9.019653 3.022338 11.072348 1.401398 9.329267 27 C 8.102232 3.766834 9.714418 1.400883 7.982253 28 C 10.096250 4.404155 12.175168 2.421992 10.203754 29 C 9.283227 4.948127 10.949257 2.422092 8.983940 30 C 10.214395 5.202876 12.118753 2.791739 10.045992 31 C 11.476867 6.616594 13.395756 4.229655 11.165121 32 H 4.769645 4.230354 4.839228 5.697246 5.924818 33 H 3.245561 3.817821 6.101949 4.694183 3.888759 34 H 2.642640 4.446236 5.187798 5.973821 4.134748 35 H 6.321469 4.870491 5.692961 4.864235 6.511044 36 H 5.984251 5.798386 4.301778 6.375707 6.461948 37 H 6.875029 4.677482 5.930373 5.330652 7.535834 38 H 3.770723 5.622558 5.056355 5.623913 3.250709 39 H 4.679913 7.217275 3.372181 7.354267 4.237057 40 H 4.581953 8.525237 2.163095 9.987345 5.830082 41 H 5.641209 9.388977 2.141594 9.781047 5.299114 42 H 1.081186 6.863246 4.882251 8.275348 3.152559 43 H 7.558673 1.079931 9.797259 2.941661 8.489004 44 H 3.136003 8.552040 5.751031 8.775859 1.080514 45 H 9.163865 2.726649 11.317427 2.162044 9.695364 46 H 7.457107 4.031383 8.803720 2.146765 7.220765 47 H 10.970519 5.067832 13.169755 3.406303 11.140350 48 H 9.612623 5.890393 11.101016 3.406751 9.088433 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152852 8.075670 7.531879 8.391885 33 H 5.793970 4.974065 6.893720 6.218469 7.075108 34 H 7.004482 6.441821 8.237044 7.763168 8.570212 35 H 6.184700 4.663339 7.125243 5.846752 6.979251 36 H 7.651415 6.350104 8.709231 7.585748 8.679471 37 H 6.461345 5.534580 7.555030 6.775363 7.690663 38 H 6.962700 5.268629 7.825758 6.358743 7.562013 39 H 8.745058 6.945759 9.631616 8.025402 9.311093 40 H 11.158252 10.231460 12.394077 11.563458 12.578622 41 H 11.162321 9.422282 12.094405 10.502056 11.793515 42 H 9.289270 8.602884 10.445449 9.838541 10.693855 43 H 2.915832 4.304333 4.246506 5.302461 5.276731 44 H 9.947858 8.450130 10.721546 9.342900 10.443871 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400809 3.328652 0.000000 34 H 9.948946 2.561720 1.782501 0.000000 35 H 8.227829 3.061641 4.270752 4.700126 0.000000 36 H 9.964091 2.502123 4.748386 4.521418 1.777446 37 H 9.003260 2.487971 4.909419 4.831387 1.774742 38 H 8.742580 4.038741 2.568721 3.507329 3.451260 39 H 10.468085 4.301954 4.513871 4.670638 3.444752 40 H 13.943659 4.520847 6.127501 4.696105 6.452376 41 H 12.943691 5.786642 6.577091 6.217057 5.483992 42 H 12.003005 4.678383 3.636200 2.534513 6.707318 43 H 6.618760 5.166376 4.632636 5.208073 5.933093 44 H 11.474918 6.864970 4.778418 5.186551 7.124940 45 H 4.587305 6.825602 5.997886 7.008171 6.640111 46 H 4.600529 5.593201 4.470933 5.942185 3.822971 47 H 2.674482 8.950907 7.788131 9.076915 8.139957 48 H 2.673190 8.068385 6.704387 8.303159 6.075085 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964534 4.801582 0.000000 39 H 3.097213 4.633685 2.389004 0.000000 40 H 4.973705 6.199891 5.988072 4.955817 0.000000 41 H 4.461147 6.230694 4.723857 2.501634 4.297755 42 H 6.204786 6.991361 4.582095 5.345874 4.213205 43 H 6.842571 5.654554 6.600917 8.272234 9.366278 44 H 7.148842 8.296945 3.767692 4.597781 6.605424 45 H 7.951038 6.661116 7.482468 9.248823 11.197194 46 H 5.534215 4.945378 4.347669 5.923997 9.469612 47 H 9.689436 8.460527 8.859890 10.691169 13.301845 48 H 7.841338 7.199092 6.451495 8.004075 11.903510 41 42 43 44 45 41 H 0.000000 42 H 6.127460 0.000000 43 H 10.431394 7.514610 0.000000 44 H 5.501811 4.169017 9.341487 0.000000 45 H 11.600503 9.311765 2.266641 10.393262 0.000000 46 H 8.400475 8.025073 4.774355 7.657004 4.295509 47 H 13.147507 11.272933 4.702307 11.668653 2.461120 48 H 10.446408 10.258391 6.322361 9.332931 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909796569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000763 -0.000003059 -0.000001989 2 9 0.000000528 -0.000002394 -0.000000138 3 9 -0.000000352 0.000001236 0.000000720 4 8 -0.000000365 0.000001463 0.000000653 5 7 0.000000098 -0.000001054 0.000002928 6 7 0.000000339 -0.000000069 -0.000001575 7 7 -0.000000475 0.000000030 0.000004089 8 7 -0.000000223 -0.000001092 0.000005283 9 7 -0.000000487 0.000002676 -0.000001195 10 6 -0.000000039 0.000000009 0.000000362 11 6 0.000000168 -0.000000451 -0.000001604 12 6 0.000000148 -0.000001302 0.000001511 13 6 -0.000000168 0.000000328 0.000000368 14 6 -0.000000071 0.000001000 -0.000002736 15 6 0.000000171 -0.000001206 -0.000001560 16 6 0.000000239 -0.000000874 0.000000190 17 6 -0.000000405 0.000001941 0.000000786 18 6 0.000000473 -0.000001092 -0.000001625 19 6 0.000000117 -0.000000614 0.000000297 20 6 -0.000000540 0.000002254 0.000000793 21 6 0.000000498 -0.000002150 0.000004050 22 6 0.000000761 -0.000002798 -0.000002124 23 6 -0.000000228 0.000000994 0.000000629 24 6 0.000000119 -0.000000296 -0.000001644 25 6 -0.000000218 0.000000111 0.000005283 26 6 0.000000201 -0.000001132 -0.000002135 27 6 -0.000000259 0.000001294 -0.000000945 28 6 0.000000187 -0.000000429 -0.000001754 29 6 -0.000000590 0.000002117 -0.000001097 30 6 -0.000000206 0.000001248 -0.000001383 31 6 -0.000000171 0.000002209 -0.000001443 32 1 0.000000431 -0.000001428 -0.000001914 33 1 0.000000186 -0.000001425 0.000001594 34 1 0.000000512 -0.000002603 0.000001036 35 1 -0.000000271 0.000002019 -0.000002403 36 1 -0.000000152 0.000001476 -0.000002669 37 1 0.000000114 0.000000656 -0.000004015 38 1 -0.000000430 0.000001518 0.000001893 39 1 -0.000000693 0.000002897 0.000000856 40 1 0.000000335 -0.000001605 0.000000146 41 1 -0.000000818 0.000003473 0.000001051 42 1 0.000000421 -0.000003127 0.000003548 43 1 0.000000911 -0.000003762 -0.000002134 44 1 -0.000000642 0.000001044 0.000006240 45 1 0.000000681 -0.000002387 -0.000002499 46 1 -0.000000330 0.000001971 -0.000000799 47 1 0.000000388 -0.000001000 -0.000002289 48 1 -0.000000653 0.000003386 -0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000082 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= 4.55D-13 DEPred=-3.57D-12 R=-1.27D-01 Trust test=-1.27D-01 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00280 0.00346 0.00448 0.00558 Eigenvalues --- 0.00828 0.00937 0.01257 0.01477 0.01504 Eigenvalues --- 0.01619 0.01842 0.01978 0.02095 0.02108 Eigenvalues --- 0.02149 0.02153 0.02185 0.02190 0.02196 Eigenvalues --- 0.02203 0.02213 0.02220 0.02238 0.02257 Eigenvalues --- 0.02271 0.02282 0.02285 0.02304 0.02427 Eigenvalues --- 0.02484 0.02504 0.02806 0.03077 0.04075 Eigenvalues --- 0.04882 0.05124 0.05262 0.05634 0.05688 Eigenvalues --- 0.05706 0.05838 0.06706 0.07002 0.07194 Eigenvalues --- 0.07750 0.08449 0.08764 0.09205 0.12224 Eigenvalues --- 0.13427 0.15078 0.15259 0.15957 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16022 0.16064 0.16109 0.16291 0.17232 Eigenvalues --- 0.17464 0.19892 0.20446 0.21096 0.22063 Eigenvalues --- 0.22427 0.22745 0.23146 0.23801 0.24013 Eigenvalues --- 0.24253 0.24495 0.24914 0.25006 0.25273 Eigenvalues --- 0.25601 0.25963 0.26369 0.26883 0.27944 Eigenvalues --- 0.28579 0.29231 0.29980 0.30528 0.31808 Eigenvalues --- 0.32415 0.33694 0.34025 0.34155 0.34542 Eigenvalues --- 0.34576 0.34599 0.34932 0.35019 0.35085 Eigenvalues --- 0.35444 0.35481 0.35519 0.35608 0.35682 Eigenvalues --- 0.35702 0.35832 0.35916 0.36228 0.36395 Eigenvalues --- 0.37075 0.39916 0.40236 0.42021 0.42520 Eigenvalues --- 0.42959 0.43564 0.44342 0.45388 0.46145 Eigenvalues --- 0.46456 0.46793 0.47266 0.47565 0.47681 Eigenvalues --- 0.48192 0.48828 0.49855 0.50322 0.52220 Eigenvalues --- 0.52882 0.53383 0.55191 0.56515 0.60392 Eigenvalues --- 0.63219 0.65652 1.29876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.05889589D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.14610 -0.14610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 -0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84888 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 -0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94887 0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14164 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00001 -0.00001 -3.13857 D3 -0.00610 0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.29999 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02898 -0.00000 -0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 -0.00000 0.00002 0.00002 -1.01975 D11 1.05770 0.00000 -0.00000 0.00002 0.00002 1.05772 D12 3.12696 0.00000 -0.00000 0.00002 0.00002 3.12698 D13 1.96669 0.00000 -0.00000 0.00004 0.00003 1.96673 D14 -2.23903 0.00000 -0.00000 0.00003 0.00003 -2.23899 D15 -0.16977 0.00000 -0.00000 0.00003 0.00003 -0.16973 D16 -0.01977 -0.00000 -0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 0.00000 0.00000 -0.00001 -0.00001 0.12975 D20 -0.00441 0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 -0.00000 0.00001 0.00001 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 -0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 -0.00000 0.00002 0.00002 1.22384 D32 -3.00989 0.00000 -0.00000 0.00001 0.00001 -3.00987 D33 -2.99581 0.00000 -0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 -0.00000 0.00002 0.00002 -0.84226 D35 1.20720 0.00000 -0.00000 0.00002 0.00002 1.20722 D36 1.16422 -0.00000 -0.00000 0.00001 0.00001 1.16424 D37 -2.96542 0.00000 -0.00000 0.00002 0.00001 -2.96541 D38 -0.91595 0.00000 -0.00000 0.00001 0.00001 -0.91593 D39 1.29037 0.00000 -0.00000 0.00001 0.00001 1.29038 D40 -0.79005 0.00000 -0.00000 0.00001 0.00001 -0.79005 D41 -2.90139 0.00000 -0.00000 0.00001 0.00001 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00001 0.00001 -2.94503 D43 1.25772 0.00000 -0.00000 0.00001 0.00001 1.25773 D44 -0.85361 0.00000 -0.00000 0.00001 0.00001 -0.85360 D45 -0.83218 -0.00000 -0.00000 0.00001 0.00001 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00001 0.00001 -2.91259 D47 1.25925 -0.00000 -0.00000 0.00001 0.00001 1.25926 D48 -3.04299 -0.00000 -0.00000 0.00000 0.00000 -3.04298 D49 0.09974 0.00000 -0.00000 0.00001 0.00001 0.09975 D50 1.18182 -0.00000 -0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 -0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 -0.00000 -0.00000 0.00001 0.00001 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00001 0.00001 2.20574 D54 1.10590 0.00000 -0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 -0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 -0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 -0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00001 -0.00001 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00001 -0.00001 -1.28327 D65 -2.25645 0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96504 -0.00000 0.00000 -0.00001 -0.00001 2.96503 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00772 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 -0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 -0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00710 D89 -2.95749 0.00000 -0.00000 0.00002 0.00002 -2.95747 D90 0.18417 0.00000 -0.00000 0.00001 0.00001 0.18418 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19221 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 -0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 -0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 -0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 -0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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 0.000029 0.000004 NO Predicted change in Energy=-1.893531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758474 -1.549758 2.613148 2 9 0 -3.555798 -0.925760 1.739887 3 9 0 -6.938358 -0.987100 -1.492537 4 8 0 -0.783364 0.307722 -1.220985 5 7 0 -2.204894 2.004748 0.785052 6 7 0 1.569476 -1.036493 0.238541 7 7 0 -1.995545 2.742853 -0.324620 8 7 0 -3.831063 3.466088 0.764922 9 7 0 8.697628 0.778756 -1.731817 10 6 0 -1.506808 -0.179093 -0.116125 11 6 0 -0.867422 -1.537307 0.291532 12 6 0 -1.388670 0.834280 1.047740 13 6 0 -2.976221 -0.397395 -0.489827 14 6 0 -0.783717 -2.490932 -0.902963 15 6 0 0.499032 -1.348820 0.899818 16 6 0 -3.934694 -0.765124 0.452719 17 6 0 -3.420004 -0.236725 -1.803086 18 6 0 2.669533 -0.932272 1.066358 19 6 0 -5.270004 -0.969425 0.152038 20 6 0 -4.751643 -0.432658 -2.158574 21 6 0 -3.307925 2.438384 1.413220 22 6 0 2.416817 -1.173157 2.389457 23 6 0 -5.651483 -0.795749 -1.169767 24 6 0 3.974367 -0.574135 0.479070 25 6 0 -2.994532 3.608085 -0.292226 26 6 0 5.158473 -0.666120 1.222943 27 6 0 4.034989 -0.132599 -0.849028 28 6 0 6.375839 -0.317017 0.660371 29 6 0 5.247877 0.217515 -1.423032 30 6 0 6.421647 0.126951 -0.666840 31 6 0 7.682369 0.487980 -1.256620 32 1 0 -1.519059 -1.968846 1.058427 33 1 0 -0.344499 1.144805 1.133271 34 1 0 -1.720140 0.407377 1.994154 35 1 0 -0.125931 -2.073284 -1.665895 36 1 0 -1.773965 -2.651224 -1.335315 37 1 0 -0.383409 -3.454972 -0.582220 38 1 0 -1.027248 1.242333 -1.341130 39 1 0 -2.694814 0.040866 -2.558936 40 1 0 -5.980308 -1.250634 0.919236 41 1 0 -5.092973 -0.308953 -3.179125 42 1 0 -3.676094 1.985259 2.323216 43 1 0 3.096195 -1.142901 3.228375 44 1 0 -3.115979 4.364870 -1.053828 45 1 0 5.135626 -1.024066 2.246405 46 1 0 3.118278 -0.065497 -1.422771 47 1 0 7.289909 -0.391410 1.238475 48 1 0 5.291634 0.561371 -2.450331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445773 0.000000 3 F 8.741536 4.679107 0.000000 4 O 4.530791 4.239650 6.295575 0.000000 5 N 4.975741 3.365194 6.045184 2.987446 0.000000 6 N 2.561234 5.341791 8.682299 3.077822 4.877878 7 N 5.885712 4.489466 6.301427 2.864038 1.349073 8 N 7.045459 4.507178 5.880670 4.817424 2.186399 9 N 9.345099 12.849301 15.737203 9.506420 11.256229 10 C 3.802519 2.863678 5.661194 1.407507 2.463455 11 C 2.834359 3.114336 6.351527 2.387238 3.818187 12 C 3.569925 2.876326 6.369416 2.406402 1.450939 13 C 4.990425 2.363621 4.129371 2.416693 2.826757 14 C 3.953126 4.137494 6.363075 2.816665 5.008022 15 C 1.744473 4.162492 7.821060 2.981020 4.309387 16 C 5.225794 1.351358 3.585428 3.726012 3.282506 17 C 6.219875 3.611906 3.610862 2.754475 3.633064 18 C 2.534955 6.261663 9.942963 4.323427 5.697829 19 C 6.537307 2.337022 2.342722 4.862739 4.317558 20 C 7.374187 4.107456 2.352177 4.144210 4.592583 21 C 5.820713 3.389044 5.775587 4.225182 1.341384 22 C 1.715217 6.012926 10.130341 5.046728 5.833817 23 C 7.481078 3.588159 1.340464 4.991879 4.852121 24 C 3.980967 7.643081 11.097088 5.128729 6.702801 25 C 7.009250 5.000025 6.173349 4.079736 2.086802 26 C 4.698243 8.733451 12.402024 6.498199 7.845028 27 C 4.972982 8.059257 11.025363 4.852706 6.795191 28 C 6.073531 10.008663 13.503772 7.428592 8.890170 29 C 6.290370 9.424215 12.245827 6.035299 7.975816 30 C 6.755828 10.317458 13.431777 7.228550 8.947141 31 C 8.189494 11.716404 14.696843 8.467727 10.209162 32 H 2.789255 2.387619 6.069601 3.304502 4.041604 33 H 3.266076 3.868807 7.410726 2.536894 2.078901 34 H 3.218238 2.282881 6.428948 3.350313 2.061191 35 H 4.400735 4.967912 6.900653 2.509851 5.192261 36 H 4.818385 3.950825 5.428166 3.122455 5.134173 37 H 3.891544 4.674735 7.063033 3.837428 5.915724 38 H 5.159543 4.537274 6.319377 0.973350 2.547309 39 H 6.419169 4.489492 4.494617 2.348397 3.908850 40 H 6.954854 2.580167 2.608440 5.832431 4.986910 41 H 8.326431 5.190380 2.590350 4.773608 5.422998 42 H 5.678537 2.971326 5.834146 4.872717 2.128557 43 H 2.451321 6.819952 11.090696 6.078822 6.631672 44 H 7.964980 5.999088 6.591406 4.682892 3.127575 45 H 4.423835 8.706725 12.639705 6.987910 8.074188 46 H 4.905135 7.435439 10.099018 3.924643 6.123444 47 H 6.774300 10.870432 14.500237 8.468499 9.802982 48 H 7.116546 9.901845 12.364782 6.203324 8.291500 6 7 8 9 10 6 N 0.000000 7 N 5.225895 0.000000 8 N 7.050967 2.253730 0.000000 9 N 7.614985 10.962747 13.054637 0.000000 10 C 3.213167 2.969866 4.412001 10.375859 0.000000 11 C 2.488391 4.469013 5.834486 10.047301 1.555552 12 C 3.592384 2.427822 3.601622 10.462430 1.547728 13 C 4.647830 3.293961 4.151102 11.798501 1.531824 14 C 2.992648 5.403288 6.895959 10.063486 2.546875 15 C 1.296412 4.946105 6.476979 8.869558 2.534521 16 C 5.515016 4.082948 4.243980 12.912449 2.561571 17 C 5.450025 3.618402 4.524871 12.160316 2.551367 18 C 1.380677 6.099534 7.854564 6.862604 4.405379 19 C 6.840355 4.972956 4.703184 14.202105 3.854630 20 C 6.787291 4.587302 4.959286 13.510460 3.842506 21 C 6.102760 2.198893 1.322927 12.521139 3.526203 22 C 2.315838 6.493866 7.949699 7.761665 4.760351 23 C 7.360947 5.157699 5.021972 14.446174 4.320736 24 C 2.460718 6.876640 8.793739 5.387720 5.527531 25 C 6.533298 1.321987 1.355548 12.115450 4.072720 26 C 3.739937 8.074406 9.904377 4.831551 6.815884 27 C 2.842286 6.701535 8.799441 4.832193 5.590243 28 C 4.878187 8.967334 10.885938 3.509129 7.922000 29 C 4.226583 7.749259 9.887746 3.508720 6.891377 30 C 5.071182 8.820951 10.877400 2.595980 7.953449 31 C 6.475106 9.980737 12.062955 1.158064 9.283679 32 H 3.328744 4.933555 5.913545 10.941456 2.140780 33 H 3.036759 2.721241 4.204778 9.492248 2.159782 34 H 3.998563 3.302576 3.914424 11.070261 2.200622 35 H 2.752493 5.337570 7.093766 9.273277 2.810083 36 H 4.032738 5.492419 6.787058 11.026161 2.769337 37 H 3.215034 6.409242 7.848706 10.085200 3.494375 38 H 3.798866 2.054861 4.152340 9.743754 1.936767 39 H 5.212557 3.575176 4.906245 11.446237 2.725264 40 H 7.583432 5.776976 5.185608 15.052851 4.715122 41 H 7.523163 5.201517 5.603468 13.908935 4.717988 42 H 6.402566 3.226333 2.155261 13.077000 3.916708 43 H 3.358764 7.324525 8.677458 7.724786 5.770809 44 H 7.266252 2.101917 2.151048 12.364513 4.910837 45 H 4.092566 8.464836 10.136951 5.635980 7.100525 46 H 2.470138 5.936662 8.096384 5.651320 4.807458 47 H 5.842890 9.924038 11.780516 3.489068 8.902935 48 H 4.861859 7.898132 10.099447 3.487737 7.226038 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521300 2.530110 0.000000 14 C 1.530760 3.902339 3.059518 0.000000 15 C 1.507560 2.889849 3.861828 2.489957 0.000000 16 C 3.167082 3.065025 1.393660 3.839915 4.494278 17 C 3.548888 3.660680 1.395495 3.583529 4.888895 18 C 3.671031 4.426066 5.880675 4.269963 2.216375 19 C 4.441247 4.372686 2.449622 4.853327 5.829656 20 C 4.723393 4.816136 2.436818 4.643004 6.145137 21 C 4.797954 2.527898 3.431219 6.002874 5.394388 22 C 3.914093 4.506855 6.162544 4.777027 2.434704 23 C 5.056931 5.074042 2.788912 5.161393 6.512904 24 C 4.940222 5.573974 7.020020 5.312579 3.585404 25 C 5.598252 3.473945 4.010393 6.516035 6.180361 26 C 6.159375 6.719151 8.317395 6.569554 4.720263 27 C 5.225678 5.826548 7.025397 5.365125 4.128032 28 C 7.354588 7.858953 9.422868 7.643897 5.971499 29 C 6.589083 7.108367 8.299686 6.632216 5.513671 30 C 7.537821 8.027525 9.414149 7.669833 6.301562 31 C 8.921742 9.365562 10.722752 8.981849 7.721683 32 H 1.094982 2.806177 2.643837 2.158786 2.117140 33 H 2.859318 1.092719 3.455256 4.190197 2.642767 34 H 2.721736 1.089870 2.897509 4.203615 3.034226 35 H 2.160695 4.172799 3.509400 1.090494 2.738305 36 H 2.170084 4.239828 2.690727 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722318 38 H 3.227619 2.450272 2.685502 3.766771 3.750394 39 H 3.735660 3.917094 2.133652 3.578343 4.908652 40 H 5.159245 5.044454 3.426079 5.644760 6.480114 41 H 5.604427 5.735436 3.423563 5.339629 6.999259 42 H 4.942150 2.860751 3.752343 6.229796 5.529360 43 H 4.948824 5.364553 7.159262 5.825706 3.494256 44 H 6.457685 4.457045 4.797583 7.243219 7.037847 45 H 6.334155 6.888881 8.583807 6.863587 4.839086 46 H 4.581578 5.217816 6.174420 4.623689 3.728510 47 H 8.291672 8.766780 10.410595 8.612618 6.866391 48 H 7.060894 7.545690 8.551037 6.972861 6.151533 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634780 6.767566 0.000000 19 C 1.383907 2.789598 7.992096 0.000000 20 C 2.756228 1.392130 8.107012 2.428115 0.000000 21 C 3.402627 4.184901 6.871073 4.129587 4.804677 22 C 6.652755 7.247262 1.368387 8.008419 8.521723 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911411 7.745889 1.475047 9.258596 9.117041 25 C 4.534733 4.152865 7.385270 5.131153 4.785217 26 C 9.126267 9.106673 2.508023 10.487705 10.473757 27 C 8.100030 7.516514 2.484482 9.396026 8.888749 28 C 10.322355 10.101168 3.778898 11.675174 11.479576 29 C 9.423569 8.688092 3.763899 10.701191 10.047595 30 C 10.454808 9.913698 4.266649 11.771461 11.286312 31 C 11.808822 11.139412 5.704548 13.110008 12.500630 32 H 2.766067 3.847349 4.314956 3.986223 4.812336 33 H 4.123164 4.470967 3.661026 5.449163 5.722548 34 H 2.941943 4.209921 4.682381 4.229717 5.209685 35 H 4.550438 3.773948 4.072068 5.566405 4.932707 36 H 3.379821 2.959401 5.335495 4.154871 3.803466 37 H 4.573621 4.590047 4.289788 5.531355 5.540825 38 H 3.962452 2.850666 4.918444 5.012225 4.164724 39 H 3.355144 1.083636 6.547211 3.873198 2.148269 40 H 2.153577 3.872235 8.656948 1.082684 3.413447 41 H 3.839270 2.167378 8.869563 3.400619 1.083205 42 H 3.336201 4.693523 7.096383 3.998089 5.204765 43 H 7.568380 8.282366 2.213757 8.915560 9.545272 44 H 5.408957 4.672098 8.125702 5.877809 5.187691 45 H 9.249598 9.498267 2.735425 10.614447 10.840281 46 H 7.331532 6.551572 2.673655 8.582563 7.912767 47 H 11.258277 11.134507 4.655108 12.620058 12.511620 48 H 9.762808 8.772030 4.633949 10.984710 10.096565 21 22 23 24 25 21 C 0.000000 22 C 6.838783 0.000000 23 C 4.756438 8.826550 0.000000 24 C 7.935975 2.536606 9.768560 0.000000 25 C 2.091641 7.702883 5.217587 8.164031 0.000000 26 C 9.019648 3.022337 11.072354 1.401398 9.329311 27 C 8.102229 3.766832 9.714442 1.400883 7.982287 28 C 10.096252 4.404153 12.175182 2.421992 10.203808 29 C 9.283229 4.948126 10.949288 2.422092 8.983985 30 C 10.214399 5.202874 12.118778 2.791739 10.046046 31 C 11.476877 6.616592 13.395787 4.229655 11.165184 32 H 4.769654 4.230352 4.839209 5.697245 5.924816 33 H 3.245553 3.817830 6.101952 4.694182 3.888761 34 H 2.642638 4.446209 5.187809 5.973798 4.134747 35 H 6.321486 4.870491 5.692975 4.864234 6.511051 36 H 5.984279 5.798385 4.301783 6.375705 6.461947 37 H 6.875044 4.677479 5.930370 5.330645 7.535836 38 H 3.770739 5.622585 5.056352 5.623952 3.250721 39 H 4.679959 7.217287 3.372181 7.354297 4.237080 40 H 4.581976 8.525214 2.163095 9.987340 5.830064 41 H 5.641267 9.388978 2.141594 9.781072 5.299134 42 H 1.081186 6.863202 4.882325 8.275320 3.152559 43 H 7.558647 1.079931 9.797246 2.941659 8.489019 44 H 3.136003 8.552064 5.751018 8.775907 1.080514 45 H 9.163859 2.726648 11.317423 2.162043 9.695407 46 H 7.457101 4.031382 8.803749 2.146765 7.220788 47 H 10.970522 5.067831 13.169767 3.406303 11.140409 48 H 9.612628 5.890391 11.101055 3.406751 9.088477 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805409 6.152856 8.075667 7.531882 8.391884 33 H 5.793979 4.974051 6.893729 6.218459 7.075108 34 H 7.004462 6.441798 8.237026 7.763149 8.570194 35 H 6.184693 4.663345 7.125237 5.846756 6.979249 36 H 7.651407 6.350110 8.709224 7.585752 8.679468 37 H 6.461329 5.534581 7.555013 6.775361 7.690651 38 H 6.962744 5.268666 7.825808 6.358786 7.562061 39 H 8.745088 6.945799 9.631654 8.025449 9.311139 40 H 11.158242 10.231468 12.394072 11.563470 12.578628 41 H 11.162344 9.422322 12.094438 10.502105 11.793560 42 H 9.289240 8.602863 10.445423 9.838524 10.693835 43 H 2.915831 4.304330 4.246504 5.302458 5.276728 44 H 9.947919 8.450178 10.721620 9.342963 10.443946 45 H 1.084491 3.404088 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400810 3.328666 0.000000 34 H 9.948930 2.561729 1.782501 0.000000 35 H 8.227827 3.061641 4.270738 4.700122 0.000000 36 H 9.964088 2.502123 4.748382 4.521427 1.777446 37 H 9.003247 2.487970 4.909417 4.831387 1.774742 38 H 8.742632 4.038740 2.568719 3.507331 3.451254 39 H 10.468136 4.301937 4.513873 4.670647 3.444751 40 H 13.943668 4.520836 6.127503 4.696114 6.452394 41 H 12.943744 5.786619 6.577095 6.217069 5.483998 42 H 12.002989 4.678401 3.636187 2.534511 6.707342 43 H 6.618757 5.166374 4.632649 5.208046 5.933092 44 H 11.475004 6.864964 4.778422 5.186550 7.124944 45 H 4.587305 6.825593 5.997903 7.008151 6.640100 46 H 4.600529 5.593208 4.470907 5.942161 3.822985 47 H 2.674481 8.950901 7.788146 9.076899 8.139948 48 H 2.673191 8.068390 6.704371 8.303140 6.075093 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964518 4.801577 0.000000 39 H 3.097186 4.633669 2.389006 0.000000 40 H 4.973729 6.199900 5.988067 4.955817 0.000000 41 H 4.461130 6.230678 4.723858 2.501634 4.297754 42 H 6.204830 6.991384 4.582113 5.345931 4.213261 43 H 6.842569 5.654551 6.600946 8.272246 9.366250 44 H 7.148833 8.296944 3.767702 4.597797 6.605396 45 H 7.951025 6.661093 7.482512 9.248847 11.197174 46 H 5.534228 4.945390 4.347697 5.924038 9.469626 47 H 9.689426 8.460505 8.859942 10.691206 13.301836 48 H 7.841347 7.199095 6.451535 8.004129 11.903530 41 42 43 44 45 41 H 0.000000 42 H 6.127537 0.000000 43 H 10.431394 7.514558 0.000000 44 H 5.501819 4.169017 9.341515 0.000000 45 H 11.600517 9.311731 2.266642 10.393322 0.000000 46 H 8.400518 8.025055 4.774352 7.657038 4.295508 47 H 13.147538 11.272907 4.702306 11.668734 2.461120 48 H 10.446467 10.258379 6.322357 9.332994 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894094 0.0617287 0.0598151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5899359290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000002 -0.000001 0.000003 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2223. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2223. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000817 -0.000003388 -0.000002114 2 9 0.000000566 -0.000002465 -0.000000015 3 9 -0.000000369 0.000001322 0.000000691 4 8 -0.000000221 0.000001355 0.000000584 5 7 -0.000000210 -0.000001256 0.000003352 6 7 -0.000000259 -0.000000453 -0.000001454 7 7 -0.000000013 0.000000569 0.000003903 8 7 0.000000175 -0.000001529 0.000005363 9 7 -0.000000791 0.000002736 -0.000001141 10 6 -0.000000065 0.000000055 0.000000296 11 6 0.000000250 -0.000000239 -0.000001338 12 6 0.000000377 -0.000001549 0.000001392 13 6 -0.000000103 0.000000368 0.000000284 14 6 0.000000025 0.000001014 -0.000002714 15 6 0.000000697 -0.000000813 -0.000001927 16 6 0.000000135 -0.000000795 0.000000249 17 6 -0.000000468 0.000001869 0.000000669 18 6 0.000000117 -0.000001141 -0.000001886 19 6 -0.000000017 -0.000000611 0.000000188 20 6 -0.000000588 0.000002223 0.000000805 21 6 -0.000000088 -0.000001811 0.000003876 22 6 0.000000654 -0.000002711 -0.000001653 23 6 -0.000000113 0.000000956 0.000000705 24 6 0.000000270 -0.000000340 -0.000001659 25 6 -0.000000508 0.000000046 0.000005257 26 6 0.000000647 -0.000001113 -0.000002035 27 6 -0.000000155 0.000001418 -0.000001351 28 6 0.000000054 -0.000000355 -0.000002053 29 6 -0.000000286 0.000002071 -0.000000898 30 6 -0.000000343 0.000001264 -0.000001408 31 6 -0.000000052 0.000002113 -0.000001390 32 1 0.000000402 -0.000001489 -0.000001785 33 1 0.000000296 -0.000001489 0.000001655 34 1 0.000000431 -0.000002545 0.000001024 35 1 -0.000000308 0.000001966 -0.000002365 36 1 -0.000000167 0.000001473 -0.000002691 37 1 0.000000076 0.000000654 -0.000004041 38 1 -0.000000517 0.000001572 0.000001886 39 1 -0.000000640 0.000002964 0.000000893 40 1 0.000000356 -0.000001587 0.000000167 41 1 -0.000000795 0.000003501 0.000001069 42 1 0.000000446 -0.000003142 0.000003416 43 1 0.000000964 -0.000003671 -0.000002041 44 1 -0.000000585 0.000001019 0.000006297 45 1 0.000000656 -0.000002371 -0.000002419 46 1 -0.000000385 0.000001931 -0.000000807 47 1 0.000000343 -0.000000964 -0.000002239 48 1 -0.000000713 0.000003370 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006297 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000095 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= 3.64D-12 DEPred=-1.89D-11 R=-1.92D-01 Trust test=-1.92D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00107 0.00250 0.00287 0.00458 0.00625 Eigenvalues --- 0.00819 0.00943 0.01287 0.01503 0.01527 Eigenvalues --- 0.01592 0.01841 0.01967 0.02089 0.02104 Eigenvalues --- 0.02148 0.02152 0.02187 0.02192 0.02197 Eigenvalues --- 0.02203 0.02214 0.02222 0.02239 0.02258 Eigenvalues --- 0.02274 0.02283 0.02285 0.02315 0.02419 Eigenvalues --- 0.02497 0.02522 0.02819 0.03070 0.04062 Eigenvalues --- 0.04886 0.05199 0.05273 0.05634 0.05666 Eigenvalues --- 0.05717 0.05855 0.06712 0.07111 0.07297 Eigenvalues --- 0.07770 0.08460 0.08765 0.09236 0.12326 Eigenvalues --- 0.14117 0.14998 0.15401 0.15951 0.15982 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16022 0.16053 0.16106 0.16284 0.17280 Eigenvalues --- 0.17616 0.20044 0.20378 0.20839 0.22082 Eigenvalues --- 0.22452 0.22761 0.23065 0.23716 0.24051 Eigenvalues --- 0.24224 0.24298 0.24921 0.25008 0.25268 Eigenvalues --- 0.25321 0.25964 0.26452 0.26632 0.28008 Eigenvalues --- 0.28526 0.29073 0.29602 0.30799 0.31685 Eigenvalues --- 0.32558 0.33561 0.34030 0.34074 0.34558 Eigenvalues --- 0.34574 0.34617 0.34866 0.34945 0.35137 Eigenvalues --- 0.35463 0.35481 0.35539 0.35596 0.35661 Eigenvalues --- 0.35704 0.35763 0.35913 0.36203 0.36413 Eigenvalues --- 0.37064 0.39839 0.40470 0.42033 0.42578 Eigenvalues --- 0.43036 0.43379 0.44349 0.45746 0.46141 Eigenvalues --- 0.46548 0.46846 0.47280 0.47546 0.47669 Eigenvalues --- 0.48209 0.49086 0.49878 0.50405 0.52322 Eigenvalues --- 0.52861 0.53209 0.55158 0.56534 0.60582 Eigenvalues --- 0.63148 0.65752 1.30030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.42627112D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46261 0.53739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84888 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 0.00000 -0.00000 2.11558 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 0.00000 -0.00000 2.09161 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14164 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 0.00000 0.00001 0.00000 0.00001 -2.90087 D6 -0.82200 0.00000 0.00001 0.00000 0.00001 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 -0.00000 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01975 -0.00000 -0.00001 -0.00000 -0.00001 -1.01976 D11 1.05772 -0.00000 -0.00001 -0.00000 -0.00001 1.05771 D12 3.12698 -0.00000 -0.00001 -0.00000 -0.00001 3.12697 D13 1.96673 -0.00000 -0.00002 -0.00001 -0.00002 1.96670 D14 -2.23899 -0.00000 -0.00002 -0.00001 -0.00002 -2.23902 D15 -0.16973 -0.00000 -0.00002 -0.00001 -0.00002 -0.16976 D16 -0.01977 0.00000 -0.00000 0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00001 0.00000 0.00001 -3.01910 D19 0.12975 -0.00000 0.00001 0.00000 0.00001 0.12975 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00001 -0.00000 -0.00001 -0.92972 D31 1.22384 -0.00000 -0.00001 -0.00000 -0.00001 1.22383 D32 -3.00987 -0.00000 -0.00001 -0.00000 -0.00001 -3.00988 D33 -2.99580 -0.00000 -0.00001 -0.00000 -0.00001 -2.99581 D34 -0.84226 -0.00000 -0.00001 -0.00000 -0.00001 -0.84227 D35 1.20722 -0.00000 -0.00001 -0.00000 -0.00001 1.20721 D36 1.16424 0.00000 -0.00001 -0.00000 -0.00001 1.16423 D37 -2.96541 -0.00000 -0.00001 -0.00000 -0.00001 -2.96542 D38 -0.91593 -0.00000 -0.00001 -0.00000 -0.00001 -0.91594 D39 1.29038 0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00001 -2.90138 D42 -2.94503 -0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 -0.00000 -0.00000 -0.00000 1.25773 D44 -0.85360 -0.00000 -0.00000 -0.00000 -0.00001 -0.85361 D45 -0.83217 0.00000 -0.00000 0.00000 -0.00000 -0.83217 D46 -2.91259 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25926 D48 -3.04298 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09975 -0.00000 -0.00001 -0.00000 -0.00001 0.09974 D50 1.18183 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00001 -0.00000 -0.00001 -1.95863 D52 -0.93700 0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20574 0.00000 -0.00001 -0.00000 -0.00001 2.20573 D54 1.10591 -0.00000 -0.00000 0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 -0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 -0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 -0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00000 -0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 -0.00000 0.00000 0.88159 D67 -0.17301 -0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96503 -0.00000 0.00000 -0.00000 0.00000 2.96503 D69 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D74 0.00772 0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95747 -0.00000 -0.00001 0.00001 -0.00000 -2.95747 D90 0.18418 -0.00000 -0.00001 0.00001 -0.00000 0.18418 D91 0.19221 -0.00000 -0.00001 0.00001 -0.00000 0.19221 D92 -2.94933 -0.00000 -0.00001 0.00001 0.00000 -2.94932 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13353 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.819684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549761 2.613157 2 9 0 -3.555805 -0.925775 1.739884 3 9 0 -6.938351 -0.987084 -1.492556 4 8 0 -0.783355 0.307721 -1.220968 5 7 0 -2.204895 2.004746 0.785059 6 7 0 1.569475 -1.036498 0.238547 7 7 0 -1.995522 2.742860 -0.324603 8 7 0 -3.831073 3.466074 0.764898 9 7 0 8.697616 0.778766 -1.731837 10 6 0 -1.506806 -0.179095 -0.116113 11 6 0 -0.867422 -1.537309 0.291546 12 6 0 -1.388676 0.834276 1.047754 13 6 0 -2.976217 -0.397395 -0.489825 14 6 0 -0.783722 -2.490939 -0.902946 15 6 0 0.499034 -1.348824 0.899828 16 6 0 -3.934695 -0.765129 0.452715 17 6 0 -3.419993 -0.236714 -1.803084 18 6 0 2.669535 -0.932274 1.066360 19 6 0 -5.270004 -0.969425 0.152026 20 6 0 -4.751632 -0.432642 -2.158580 21 6 0 -3.307945 2.438371 1.413202 22 6 0 2.416824 -1.173158 2.389461 23 6 0 -5.651477 -0.795738 -1.169780 24 6 0 3.974367 -0.574136 0.479067 25 6 0 -2.994516 3.608084 -0.292229 26 6 0 5.158475 -0.666116 1.222937 27 6 0 4.034983 -0.132603 -0.849032 28 6 0 6.375838 -0.317010 0.660360 29 6 0 5.247869 0.217513 -1.423041 30 6 0 6.421641 0.126955 -0.666852 31 6 0 7.682361 0.487987 -1.256636 32 1 0 -1.519058 -1.968845 1.058445 33 1 0 -0.344505 1.144799 1.133296 34 1 0 -1.720157 0.407373 1.994164 35 1 0 -0.125938 -2.073294 -1.665881 36 1 0 -1.773972 -2.651230 -1.335295 37 1 0 -0.383415 -3.454978 -0.582201 38 1 0 -1.027234 1.242333 -1.341112 39 1 0 -2.694800 0.040883 -2.558928 40 1 0 -5.980313 -1.250638 0.919219 41 1 0 -5.092956 -0.308927 -3.179131 42 1 0 -3.676133 1.985236 2.323185 43 1 0 3.096203 -1.142899 3.228376 44 1 0 -3.115949 4.364874 -1.053828 45 1 0 5.135632 -1.024060 2.246400 46 1 0 3.118271 -0.065505 -1.422772 47 1 0 7.289910 -0.391399 1.238463 48 1 0 5.291621 0.561367 -2.450340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445788 0.000000 3 F 8.741551 4.679107 0.000000 4 O 4.530785 4.239651 6.295574 0.000000 5 N 4.975747 3.365205 6.045179 2.987443 0.000000 6 N 2.561234 5.341795 8.682296 3.077811 4.877880 7 N 5.885708 4.489484 6.301440 2.864040 1.349073 8 N 7.045472 4.507184 5.880637 4.817411 2.186399 9 N 9.345099 12.849305 15.737184 9.506402 11.256222 10 C 3.802521 2.863678 5.661194 1.407507 2.463454 11 C 2.834359 3.114331 6.351531 2.387238 3.818186 12 C 3.569930 2.876330 6.369413 2.406403 1.450939 13 C 4.990432 2.363621 4.129371 2.416693 2.826756 14 C 3.953124 4.137479 6.363071 2.816670 5.008021 15 C 1.744472 4.162498 7.821065 2.981013 4.309389 16 C 5.225807 1.351358 3.585428 3.726013 3.282510 17 C 6.219881 3.611906 3.610862 2.754475 3.633056 18 C 2.534955 6.261672 9.942963 4.323414 5.697832 19 C 6.537322 2.337022 2.342722 4.862739 4.317559 20 C 7.374196 4.107456 2.352177 4.144209 4.592574 21 C 5.820730 3.389046 5.775553 4.225171 1.341384 22 C 1.715217 6.012940 10.130349 5.046716 5.833821 23 C 7.481091 3.588159 1.340464 4.991879 4.852117 24 C 3.980968 7.643088 11.097082 5.128714 6.702801 25 C 7.009252 5.000040 6.173344 4.079729 2.086802 26 C 4.698243 8.733461 12.402021 6.498183 7.845028 27 C 4.972982 8.059260 11.025349 4.852691 6.795189 28 C 6.073531 10.008671 13.503765 7.428575 8.890168 29 C 6.290370 9.424218 12.245809 6.035282 7.975813 30 C 6.755828 10.317463 13.431763 7.228533 8.947137 31 C 8.189494 11.716408 14.696826 8.467710 10.209158 32 H 2.789255 2.387613 6.069613 3.304503 4.041602 33 H 3.266070 3.868808 7.410724 2.536898 2.078901 34 H 3.218256 2.282881 6.428941 3.350314 2.061191 35 H 4.400733 4.967900 6.900643 2.509856 5.192262 36 H 4.818384 3.950804 5.428160 3.122464 5.134171 37 H 3.891542 4.674720 7.063033 3.837431 5.915724 38 H 5.159535 4.537279 6.319378 0.973350 2.547305 39 H 6.419171 4.489492 4.494617 2.348395 3.908838 40 H 6.954872 2.580167 2.608440 5.832431 4.986914 41 H 8.326439 5.190380 2.590350 4.773607 5.422987 42 H 5.678564 2.971314 5.834092 4.872705 2.128557 43 H 2.451321 6.819968 11.090706 6.078810 6.631675 44 H 7.964979 5.999105 6.591410 4.682886 3.127576 45 H 4.423835 8.706739 12.639708 6.987896 8.074188 46 H 4.905135 7.435439 10.099001 3.924628 6.123443 47 H 6.774301 10.870443 14.500232 8.468481 9.802980 48 H 7.116546 9.901845 12.364759 6.203308 8.291496 6 7 8 9 10 6 N 0.000000 7 N 5.225887 0.000000 8 N 7.050966 2.253730 0.000000 9 N 7.614985 10.962718 13.054630 0.000000 10 C 3.213165 2.969871 4.411991 10.375851 0.000000 11 C 2.488391 4.469016 5.834478 10.047300 1.555552 12 C 3.592390 2.427822 3.601621 10.462432 1.547728 13 C 4.647827 3.293974 4.151085 11.798489 1.531824 14 C 2.992648 5.403294 6.895945 10.063489 2.546875 15 C 1.296412 4.946101 6.476981 8.869557 2.534521 16 C 5.515016 4.082965 4.243970 12.912443 2.561572 17 C 5.450019 3.618410 4.524838 12.160293 2.551367 18 C 1.380677 6.099520 7.854569 6.862604 4.405376 19 C 6.840355 4.972973 4.703168 14.202095 3.854631 20 C 6.787286 4.587311 4.959248 13.510436 3.842506 21 C 6.102766 2.198893 1.322927 12.521144 3.526192 22 C 2.315838 6.493854 7.949710 7.761666 4.760350 23 C 7.360944 5.157713 5.021941 14.446156 4.320736 24 C 2.460718 6.876622 8.793742 5.387720 5.527527 25 C 6.533291 1.321987 1.355548 12.115423 4.072717 26 C 3.739937 8.074384 9.904382 4.831552 6.815880 27 C 2.842285 6.701516 8.799437 4.832192 5.590238 28 C 4.878187 8.967309 10.885940 3.509130 7.921995 29 C 4.226583 7.749236 9.887741 3.508720 6.891371 30 C 5.071182 8.820926 10.877397 2.595981 7.953442 31 C 6.475106 9.980709 12.062950 1.158064 9.283672 32 H 3.328744 4.933560 5.913538 10.941456 2.140781 33 H 3.036767 2.721237 4.204783 9.492255 2.159783 34 H 3.998579 3.302575 3.914424 11.070276 2.200621 35 H 2.752493 5.337576 7.093752 9.273279 2.810083 36 H 4.032738 5.492430 6.787038 11.026163 2.769337 37 H 3.215036 6.409247 7.848694 10.085206 3.494375 38 H 3.798854 2.054862 4.152327 9.743729 1.936768 39 H 5.212549 3.575176 4.906207 11.446209 2.725264 40 H 7.583433 5.776995 5.185598 15.052846 4.715122 41 H 7.523156 5.201523 5.603423 13.908905 4.717988 42 H 6.402578 3.226334 2.155260 13.077020 3.916694 43 H 3.358764 7.324510 8.677472 7.724787 5.770807 44 H 7.266241 2.101917 2.151048 12.364473 4.910836 45 H 4.092566 8.464815 10.136960 5.635981 7.100522 46 H 2.470137 5.936647 8.096378 5.651319 4.807452 47 H 5.842890 9.924012 11.780519 3.489069 8.902930 48 H 4.861858 7.898110 10.099437 3.487737 7.226030 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521301 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839905 4.494282 17 C 3.548893 3.660676 1.395495 3.583532 4.888895 18 C 3.671031 4.426072 5.880673 4.269963 2.216375 19 C 4.441248 4.372685 2.449622 4.853318 5.829661 20 C 4.723398 4.816132 2.436818 4.643006 6.145139 21 C 4.797947 2.527898 3.431198 6.002860 5.394393 22 C 3.914093 4.506861 6.162547 4.777027 2.434704 23 C 5.056934 5.074039 2.788912 5.161389 6.512907 24 C 4.940221 5.573980 7.020015 5.312580 3.585404 25 C 5.598249 3.473944 4.010392 6.516031 6.180358 26 C 6.159376 6.719156 8.317391 6.569556 4.720263 27 C 5.225677 5.826554 7.025388 5.365126 4.128031 28 C 7.354588 7.858957 9.422862 7.643899 5.971499 29 C 6.589082 7.108372 8.299675 6.632217 5.513671 30 C 7.537821 8.027529 9.414139 7.669835 6.301562 31 C 8.921742 9.365566 10.722741 8.981851 7.721683 32 H 1.094982 2.806172 2.643843 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642767 34 H 2.721737 1.089870 2.897505 4.203613 3.034239 35 H 2.160695 4.172803 3.509393 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227619 2.450271 2.685504 3.766776 3.750386 39 H 3.735667 3.917089 2.133652 3.578354 4.908651 40 H 5.159244 5.044454 3.426079 5.644748 6.480120 41 H 5.604433 5.735431 3.423563 5.339634 6.999261 42 H 4.942140 2.860751 3.752311 6.229776 5.529369 43 H 4.948823 5.364557 7.159265 5.825706 3.494256 44 H 6.457683 4.457045 4.797586 7.243219 7.037842 45 H 6.334156 6.888886 8.583806 6.863590 4.839087 46 H 4.581577 5.217823 6.174409 4.623688 3.728509 47 H 8.291672 8.766784 10.410590 8.612621 6.866391 48 H 7.060893 7.545695 8.551023 6.972862 6.151532 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767560 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402611 4.184868 6.871085 4.129565 4.804640 22 C 6.652764 7.247261 1.368387 8.008429 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745878 1.475047 9.258596 9.117031 25 C 4.534740 4.152853 7.385262 5.131159 4.785205 26 C 9.126270 9.106663 2.508024 10.487708 10.473748 27 C 8.100026 7.516497 2.484482 9.396019 8.888731 28 C 10.322355 10.101154 3.778898 11.675173 11.479563 29 C 9.423563 8.688072 3.763899 10.701182 10.047574 30 C 10.454805 9.913680 4.266649 11.771455 11.286293 31 C 11.808817 11.139392 5.704549 13.110001 12.500609 32 H 2.766071 3.847360 4.314956 3.986230 4.812349 33 H 4.123165 4.470966 3.661031 5.449163 5.722546 34 H 2.941939 4.209915 4.682399 4.229711 5.209678 35 H 4.550427 3.773944 4.072067 5.566393 4.932701 36 H 3.379805 2.959409 5.335495 4.154856 3.803471 37 H 4.573613 4.590053 4.289789 5.531348 5.540830 38 H 3.962455 2.850666 4.918428 5.012228 4.164725 39 H 3.355144 1.083636 6.547201 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839270 2.167378 8.869556 3.400619 1.083205 42 H 3.336169 4.693481 7.096406 3.998047 5.204714 43 H 7.568391 8.282365 2.213758 8.915573 9.545275 44 H 5.408970 4.672092 8.125688 5.877821 5.187687 45 H 9.249605 9.498260 2.735426 10.614454 10.840277 46 H 7.331525 6.551553 2.673655 8.582553 7.912747 47 H 11.258279 11.134494 4.655108 12.620059 12.511608 48 H 9.762799 8.772007 4.633949 10.984697 10.096540 21 22 23 24 25 21 C 0.000000 22 C 6.838800 0.000000 23 C 4.756406 8.826557 0.000000 24 C 7.935986 2.536606 9.768555 0.000000 25 C 2.091641 7.702878 5.217584 8.164018 0.000000 26 C 9.019662 3.022337 11.072351 1.401398 9.329297 27 C 8.102234 3.766833 9.714429 1.400883 7.982270 28 C 10.096264 4.404154 12.175175 2.421992 10.203790 29 C 9.283234 4.948126 10.949272 2.422092 8.983965 30 C 10.214407 5.202874 12.118765 2.791739 10.046025 31 C 11.476883 6.616593 13.395772 4.229656 11.165160 32 H 4.769646 4.230353 4.839220 5.697246 5.924816 33 H 3.245559 3.817827 6.101950 4.694188 3.888760 34 H 2.642639 4.446228 5.187802 5.973816 4.134747 35 H 6.321474 4.870491 5.692965 4.864234 6.511046 36 H 5.984257 5.798385 4.301777 6.375706 6.461944 37 H 6.875032 4.677480 5.930369 5.330648 7.535833 38 H 3.770728 5.622570 5.056354 5.623933 3.250713 39 H 4.679926 7.217281 3.372181 7.354281 4.237060 40 H 4.581960 8.525228 2.163095 9.987344 5.830074 41 H 5.641226 9.388978 2.141594 9.781059 5.299116 42 H 1.081186 6.863233 4.882275 8.275344 3.152559 43 H 7.558668 1.079931 9.797254 2.941660 8.489014 44 H 3.136003 8.552053 5.751023 8.775886 1.080514 45 H 9.163876 2.726649 11.317425 2.162043 9.695396 46 H 7.457103 4.031383 8.803733 2.146765 7.220772 47 H 10.970536 5.067831 13.169761 3.406303 11.140391 48 H 9.612629 5.890392 11.101035 3.406752 9.088455 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805410 6.152855 8.075668 7.531881 8.391884 33 H 5.793983 4.974062 6.893733 6.218469 7.075116 34 H 7.004481 6.441814 8.237044 7.763164 8.570210 35 H 6.184694 4.663345 7.125238 5.846757 6.979250 36 H 7.651409 6.350109 8.709226 7.585752 8.679470 37 H 6.461334 5.534584 7.555019 6.775365 7.690657 38 H 6.962724 5.268646 7.825785 6.358764 7.562039 39 H 8.745072 6.945778 9.631634 8.025424 9.311115 40 H 11.158248 10.231464 12.394076 11.563465 12.578626 41 H 11.162332 9.422300 12.094420 10.502079 11.793536 42 H 9.289269 8.602879 10.445451 9.838540 10.693857 43 H 2.915832 4.304331 4.246505 5.302459 5.276729 44 H 9.947896 8.450153 10.721591 9.342932 10.443914 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400818 3.328657 0.000000 34 H 9.948946 2.561723 1.782501 0.000000 35 H 8.227828 3.061641 4.270748 4.700125 0.000000 36 H 9.964090 2.502123 4.748384 4.521420 1.777446 37 H 9.003254 2.487970 4.909419 4.831386 1.774742 38 H 8.742609 4.038741 2.568721 3.507330 3.451259 39 H 10.468110 4.301949 4.513872 4.670641 3.444754 40 H 13.943665 4.520841 6.127502 4.696109 6.452380 41 H 12.943716 5.786634 6.577092 6.217061 5.483994 42 H 12.003010 4.678387 3.636196 2.534512 6.707325 43 H 6.618758 5.166374 4.632644 5.208065 5.933092 44 H 11.474968 6.864966 4.778420 5.186551 7.124941 45 H 4.587305 6.825595 5.997903 7.008171 6.640101 46 H 4.600529 5.593207 4.470921 5.942175 3.822984 47 H 2.674482 8.950903 7.788148 9.076917 8.139950 48 H 2.673191 8.068389 6.704383 8.303154 6.075093 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801581 0.000000 39 H 3.097204 4.633681 2.389003 0.000000 40 H 4.973710 6.199890 5.988071 4.955817 0.000000 41 H 4.461140 6.230687 4.723857 2.501634 4.297755 42 H 6.204798 6.991366 4.582101 5.345891 4.213223 43 H 6.842570 5.654552 6.600930 8.272240 9.366267 44 H 7.148835 8.296943 3.767695 4.597781 6.605412 45 H 7.951028 6.661098 7.482492 9.248835 11.197186 46 H 5.534226 4.945391 4.347680 5.924016 9.469619 47 H 9.689428 8.460512 8.859919 10.691187 13.301843 48 H 7.841346 7.199098 6.451514 8.004101 11.903520 41 42 43 44 45 41 H 0.000000 42 H 6.127484 0.000000 43 H 10.431395 7.514595 0.000000 44 H 5.501808 4.169017 9.341503 0.000000 45 H 11.600509 9.311765 2.266643 10.393301 0.000000 46 H 8.400494 8.025065 4.774353 7.657015 4.295509 47 H 13.147521 11.272938 4.702306 11.668703 2.461120 48 H 10.446435 10.258391 6.322358 9.332961 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5904623136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000001 0.000000 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000776 -0.000003124 -0.000001971 2 9 0.000000520 -0.000002393 -0.000000069 3 9 -0.000000274 0.000001277 0.000000730 4 8 -0.000000345 0.000001371 0.000000687 5 7 0.000000031 -0.000001161 0.000003177 6 7 0.000000146 -0.000000169 -0.000001562 7 7 -0.000000386 0.000000121 0.000003722 8 7 0.000000077 -0.000001250 0.000005443 9 7 -0.000000427 0.000002768 -0.000001237 10 6 0.000000079 0.000000020 0.000000243 11 6 0.000000169 -0.000000457 -0.000001540 12 6 0.000000240 -0.000001460 0.000001475 13 6 -0.000000069 0.000000384 0.000000454 14 6 -0.000000050 0.000000998 -0.000002755 15 6 0.000000316 -0.000001097 -0.000001698 16 6 0.000000116 -0.000000903 0.000000261 17 6 -0.000000542 0.000001924 0.000000593 18 6 0.000000376 -0.000001089 -0.000001707 19 6 0.000000081 -0.000000588 0.000000261 20 6 -0.000000515 0.000002238 0.000000851 21 6 0.000000079 -0.000001850 0.000003989 22 6 0.000000718 -0.000002815 -0.000001968 23 6 -0.000000264 0.000001000 0.000000589 24 6 0.000000165 -0.000000325 -0.000001624 25 6 -0.000000354 0.000000127 0.000005370 26 6 0.000000386 -0.000001121 -0.000002050 27 6 -0.000000181 0.000001317 -0.000001149 28 6 0.000000211 -0.000000303 -0.000002116 29 6 -0.000000204 0.000002107 -0.000000891 30 6 -0.000000057 0.000001336 -0.000001538 31 6 -0.000000757 0.000001983 -0.000001148 32 1 0.000000419 -0.000001426 -0.000001900 33 1 0.000000229 -0.000001419 0.000001601 34 1 0.000000471 -0.000002605 0.000001068 35 1 -0.000000280 0.000002011 -0.000002389 36 1 -0.000000147 0.000001471 -0.000002670 37 1 0.000000104 0.000000667 -0.000004011 38 1 -0.000000462 0.000001551 0.000001900 39 1 -0.000000649 0.000002884 0.000000866 40 1 0.000000341 -0.000001583 0.000000145 41 1 -0.000000802 0.000003463 0.000001073 42 1 0.000000501 -0.000003103 0.000003484 43 1 0.000000931 -0.000003730 -0.000002106 44 1 -0.000000606 0.000001007 0.000006241 45 1 0.000000661 -0.000002380 -0.000002493 46 1 -0.000000394 0.000001957 -0.000000788 47 1 0.000000330 -0.000000995 -0.000002280 48 1 -0.000000708 0.000003364 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000065 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= 3.87D-11 DEPred=-2.82D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00121 0.00261 0.00428 0.00447 0.00634 Eigenvalues --- 0.00824 0.00938 0.01282 0.01502 0.01503 Eigenvalues --- 0.01598 0.01843 0.01957 0.02087 0.02103 Eigenvalues --- 0.02148 0.02153 0.02187 0.02192 0.02196 Eigenvalues --- 0.02204 0.02214 0.02222 0.02238 0.02255 Eigenvalues --- 0.02273 0.02283 0.02286 0.02312 0.02419 Eigenvalues --- 0.02463 0.02505 0.02813 0.03034 0.04084 Eigenvalues --- 0.04875 0.05168 0.05275 0.05635 0.05669 Eigenvalues --- 0.05717 0.05836 0.06711 0.07028 0.07085 Eigenvalues --- 0.07737 0.08444 0.08744 0.09223 0.12235 Eigenvalues --- 0.13830 0.14906 0.15422 0.15941 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16026 0.16051 0.16106 0.16294 0.17262 Eigenvalues --- 0.17529 0.19887 0.20354 0.20755 0.22086 Eigenvalues --- 0.22462 0.22774 0.23103 0.23763 0.24057 Eigenvalues --- 0.24225 0.24377 0.24920 0.25006 0.25246 Eigenvalues --- 0.25422 0.25970 0.26417 0.26691 0.27988 Eigenvalues --- 0.28290 0.29118 0.29562 0.30814 0.31559 Eigenvalues --- 0.32555 0.33512 0.34050 0.34083 0.34562 Eigenvalues --- 0.34572 0.34633 0.34904 0.34949 0.35138 Eigenvalues --- 0.35457 0.35480 0.35527 0.35606 0.35641 Eigenvalues --- 0.35700 0.35775 0.35911 0.36200 0.36442 Eigenvalues --- 0.37065 0.39716 0.40509 0.42019 0.42478 Eigenvalues --- 0.42879 0.43375 0.44349 0.45749 0.46132 Eigenvalues --- 0.46483 0.46804 0.47298 0.47543 0.47669 Eigenvalues --- 0.48164 0.49200 0.49803 0.50314 0.52407 Eigenvalues --- 0.52887 0.53266 0.55161 0.56543 0.60431 Eigenvalues --- 0.63300 0.65763 1.30025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-8.05051760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21386993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07691 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00000 0.00001 0.00001 -1.01975 D11 1.05771 0.00000 0.00000 0.00001 0.00001 1.05772 D12 3.12697 0.00000 0.00000 0.00001 0.00001 3.12698 D13 1.96670 0.00000 0.00000 0.00003 0.00003 1.96673 D14 -2.23902 0.00000 0.00000 0.00003 0.00003 -2.23899 D15 -0.16976 0.00000 0.00000 0.00003 0.00003 -0.16973 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01912 D19 0.12975 -0.00000 0.00000 -0.00001 -0.00001 0.12974 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92970 D31 1.22383 0.00000 0.00000 0.00001 0.00001 1.22384 D32 -3.00988 0.00000 0.00000 0.00001 0.00001 -3.00987 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16423 -0.00000 0.00000 0.00001 0.00001 1.16424 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00001 0.00001 -0.91593 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25773 -0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95863 0.00000 0.00000 0.00001 0.00001 -1.95862 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93699 D53 2.20573 0.00000 0.00000 0.00001 0.00001 2.20574 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00001 0.00001 1.86189 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28326 D65 -2.25645 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88159 D67 -0.17300 0.00000 0.00000 0.00001 0.00001 -0.17300 D68 2.96503 0.00000 0.00000 0.00001 0.00001 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95747 -0.00000 0.00000 0.00004 0.00004 -2.95744 D90 0.18418 0.00000 0.00000 0.00004 0.00004 0.18422 D91 0.19221 0.00000 0.00000 0.00004 0.00004 0.19225 D92 -2.94932 0.00000 0.00000 0.00004 0.00004 -2.94928 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 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 0.000032 0.000004 NO Predicted change in Energy=-2.216479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758474 -1.549775 2.613152 2 9 0 -3.555801 -0.925748 1.739893 3 9 0 -6.938363 -0.987084 -1.492529 4 8 0 -0.783361 0.307698 -1.220990 5 7 0 -2.204878 2.004746 0.785037 6 7 0 1.569471 -1.036506 0.238545 7 7 0 -1.995522 2.742843 -0.324639 8 7 0 -3.831031 3.466102 0.764901 9 7 0 8.697607 0.778808 -1.731811 10 6 0 -1.506806 -0.179106 -0.116126 11 6 0 -0.867426 -1.537320 0.291539 12 6 0 -1.388662 0.834273 1.047732 13 6 0 -2.976221 -0.397402 -0.489826 14 6 0 -0.783725 -2.490953 -0.902950 15 6 0 0.499029 -1.348835 0.899823 16 6 0 -3.934696 -0.765117 0.452724 17 6 0 -3.420003 -0.236738 -1.803085 18 6 0 2.669529 -0.932282 1.066360 19 6 0 -5.270007 -0.969410 0.152044 20 6 0 -4.751644 -0.432664 -2.158572 21 6 0 -3.307903 2.438397 1.413203 22 6 0 2.416816 -1.173169 2.389460 23 6 0 -5.651486 -0.795741 -1.169762 24 6 0 3.974361 -0.574136 0.479072 25 6 0 -2.994500 3.608084 -0.292250 26 6 0 5.158473 -0.666155 1.222931 27 6 0 4.034972 -0.132555 -0.849011 28 6 0 6.375835 -0.317039 0.660359 29 6 0 5.247858 0.217573 -1.423014 30 6 0 6.421633 0.126976 -0.666836 31 6 0 7.682352 0.488019 -1.256615 32 1 0 -1.519064 -1.968852 1.058438 33 1 0 -0.344488 1.144792 1.133263 34 1 0 -1.720137 0.407379 1.994148 35 1 0 -0.125937 -2.073313 -1.665884 36 1 0 -1.773974 -2.651243 -1.335301 37 1 0 -0.383422 -3.454993 -0.582201 38 1 0 -1.027238 1.242309 -1.341141 39 1 0 -2.694811 0.040843 -2.558937 40 1 0 -5.980314 -1.250608 0.919245 41 1 0 -5.092973 -0.308963 -3.179124 42 1 0 -3.676075 1.985280 2.323202 43 1 0 3.096194 -1.142907 3.228376 44 1 0 -3.115940 4.364867 -1.053855 45 1 0 5.135632 -1.024140 2.246379 46 1 0 3.118256 -0.065427 -1.422743 47 1 0 7.289910 -0.391458 1.238452 48 1 0 5.291606 0.561466 -2.450301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445779 0.000000 3 F 8.741541 4.679107 0.000000 4 O 4.530795 4.239651 6.295573 0.000000 5 N 4.975749 3.365195 6.045183 2.987445 0.000000 6 N 2.561234 5.341790 8.682298 3.077815 4.877866 7 N 5.885718 4.489468 6.301428 2.864038 1.349073 8 N 7.045467 4.507183 5.880677 4.817424 2.186399 9 N 9.345097 12.849289 15.737191 9.506399 11.256181 10 C 3.802524 2.863679 5.661194 1.407507 2.463455 11 C 2.834359 3.114339 6.351530 2.387238 3.818187 12 C 3.569932 2.876326 6.369415 2.406403 1.450939 13 C 4.990429 2.363622 4.129371 2.416693 2.826758 14 C 3.953121 4.137498 6.363080 2.816664 5.008022 15 C 1.744473 4.162495 7.821062 2.981019 4.309384 16 C 5.225800 1.351358 3.585428 3.726012 3.282506 17 C 6.219878 3.611906 3.610861 2.754474 3.633064 18 C 2.534955 6.261662 9.942962 4.323421 5.697817 19 C 6.537313 2.337022 2.342722 4.862739 4.317557 20 C 7.374190 4.107456 2.352176 4.144209 4.592583 21 C 5.820723 3.389048 5.775589 4.225183 1.341384 22 C 1.715217 6.012928 10.130342 5.046726 5.833813 23 C 7.481082 3.588159 1.340464 4.991878 4.852120 24 C 3.980967 7.643077 11.097084 5.128718 6.702778 25 C 7.009257 5.000029 6.173353 4.079736 2.086802 26 C 4.698244 8.733453 12.402022 6.498194 7.845024 27 C 4.972980 8.059244 11.025353 4.852682 6.795138 28 C 6.073532 10.008661 13.503768 7.428583 8.890155 29 C 6.290368 9.424201 12.245815 6.035274 7.975759 30 C 6.755827 10.317449 13.431768 7.228532 8.947103 31 C 8.189493 11.716393 14.696832 8.467707 10.209119 32 H 2.789254 2.387623 6.069605 3.304502 4.041605 33 H 3.266081 3.868806 7.410726 2.536897 2.078902 34 H 3.218249 2.282878 6.428944 3.350313 2.061191 35 H 4.400730 4.967916 6.900658 2.509850 5.192261 36 H 4.818382 3.950830 5.428173 3.122453 5.134174 37 H 3.891537 4.674739 7.063039 3.837427 5.915724 38 H 5.159548 4.537275 6.319375 0.973350 2.547307 39 H 6.419171 4.489492 4.494617 2.348395 3.908850 40 H 6.954860 2.580167 2.608440 5.832431 4.986909 41 H 8.326434 5.190380 2.590350 4.773606 5.422998 42 H 5.678548 2.971329 5.834147 4.872718 2.128557 43 H 2.451322 6.819954 11.090697 6.078821 6.631666 44 H 7.964987 5.999092 6.591413 4.682893 3.127575 45 H 4.423837 8.706734 12.639706 6.987912 8.074203 46 H 4.905132 7.435419 10.099006 3.924607 6.123370 47 H 6.774302 10.870435 14.500234 8.468493 9.802978 48 H 7.116543 9.901825 12.364768 6.203291 8.291426 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050954 2.253730 0.000000 9 N 7.614985 10.962690 13.054574 0.000000 10 C 3.213161 2.969867 4.412003 10.375841 0.000000 11 C 2.488391 4.469013 5.834489 10.047301 1.555552 12 C 3.592374 2.427823 3.601622 10.462397 1.547728 13 C 4.647827 3.293964 4.151108 11.798485 1.531824 14 C 2.992651 5.403288 6.895963 10.063499 2.546875 15 C 1.296412 4.946102 6.476978 8.869557 2.534520 16 C 5.515014 4.082949 4.243985 12.912435 2.561572 17 C 5.450021 3.618405 4.524878 12.160299 2.551367 18 C 1.380677 6.099518 7.854549 6.862603 4.405374 19 C 6.840354 4.972957 4.703191 14.202092 3.854631 20 C 6.787288 4.587305 4.959294 13.510445 3.842505 21 C 6.102750 2.198893 1.322927 12.521087 3.526205 22 C 2.315838 6.493859 7.949693 7.761664 4.760350 23 C 7.360945 5.157701 5.021979 14.446161 4.320736 24 C 2.460718 6.876612 8.793712 5.387719 5.527522 25 C 6.533284 1.321987 1.355548 12.115383 4.072722 26 C 3.739935 8.074397 9.904369 4.831551 6.815881 27 C 2.842289 6.701473 8.799378 4.832192 5.590223 28 C 4.878186 8.967313 10.885918 3.509129 7.921994 29 C 4.226585 7.749191 9.887676 3.508719 6.891356 30 C 5.071182 8.820904 10.877351 2.595980 7.953434 31 C 6.475106 9.980683 12.062897 1.158064 9.283662 32 H 3.328745 4.933558 5.913551 10.941458 2.140781 33 H 3.036746 2.721242 4.204777 9.492212 2.159783 34 H 3.998558 3.302576 3.914423 11.070236 2.200621 35 H 2.752495 5.337569 7.093768 9.273288 2.810083 36 H 4.032740 5.492421 6.787064 11.026173 2.769337 37 H 3.215042 6.409242 7.848710 10.085225 3.494375 38 H 3.798856 2.054860 4.152339 9.743720 1.936767 39 H 5.212551 3.575178 4.906250 11.446219 2.725263 40 H 7.583432 5.776978 5.185614 15.052840 4.715123 41 H 7.523160 5.201520 5.603476 13.908920 4.717988 42 H 6.402558 3.226334 2.155260 13.076954 3.916710 43 H 3.358764 7.324517 8.677449 7.724783 5.770807 44 H 7.266238 2.101917 2.151048 12.364439 4.910839 45 H 4.092561 8.464848 10.136967 5.635981 7.100528 46 H 2.470144 5.936576 8.096300 5.651319 4.807429 47 H 5.842887 9.924029 11.780508 3.489068 8.902932 48 H 4.861862 7.898043 10.099354 3.487737 7.226010 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521301 2.530109 0.000000 14 C 1.530760 3.902338 3.059521 0.000000 15 C 1.507560 2.889847 3.861828 2.489957 0.000000 16 C 3.167085 3.065024 1.393660 3.839919 4.494279 17 C 3.548889 3.660679 1.395495 3.583530 4.888894 18 C 3.671031 4.426056 5.880672 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853332 5.829659 20 C 4.723395 4.816136 2.436818 4.643007 6.145137 21 C 4.797956 2.527898 3.431222 6.002877 5.394388 22 C 3.914093 4.506852 6.162544 4.777027 2.434704 23 C 5.056933 5.074041 2.788912 5.161398 6.512905 24 C 4.940222 5.573958 7.020013 5.312585 3.585403 25 C 5.598253 3.473945 4.010398 6.516037 6.180358 26 C 6.159373 6.719148 8.317392 6.569549 4.720261 27 C 5.225680 5.826508 7.025382 5.365147 4.128033 28 C 7.354587 7.858943 9.422862 7.643896 5.971498 29 C 6.589085 7.108326 8.299669 6.632238 5.513672 30 C 7.537821 8.027498 9.414136 7.669843 6.301561 31 C 8.921742 9.365532 10.722738 8.981860 7.721682 32 H 1.094982 2.806177 2.643839 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190195 2.642762 34 H 2.721736 1.089870 2.897506 4.203614 3.034226 35 H 2.160695 4.172798 3.509403 1.090494 2.738304 36 H 2.170084 4.239828 2.690730 1.092343 3.443631 37 H 2.162210 4.697339 4.009988 1.092015 2.722319 38 H 3.227619 2.450272 2.685502 3.766770 3.750392 39 H 3.735659 3.917093 2.133652 3.578343 4.908650 40 H 5.159248 5.044453 3.426079 5.644766 6.480117 41 H 5.604428 5.735435 3.423563 5.339631 6.999259 42 H 4.942153 2.860752 3.752345 6.229800 5.529360 43 H 4.948824 5.364549 7.159262 5.825707 3.494257 44 H 6.457686 4.457045 4.797588 7.243222 7.037844 45 H 6.334150 6.888895 8.583809 6.863571 4.839083 46 H 4.581583 5.217760 6.174398 4.623724 3.728512 47 H 8.291669 8.766779 10.410592 8.612612 6.866390 48 H 7.060897 7.545637 8.551015 6.972891 6.151534 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634778 6.767562 0.000000 19 C 1.383907 2.789598 7.992095 0.000000 20 C 2.756228 1.392130 8.107009 2.428115 0.000000 21 C 3.402630 4.184904 6.871060 4.129590 4.804680 22 C 6.652756 7.247261 1.368387 8.008420 8.521722 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911406 7.745882 1.475047 9.258592 9.117035 25 C 4.534737 4.152871 7.385254 5.131158 4.785223 26 C 9.126266 9.106669 2.508024 10.487705 10.473752 27 C 8.100016 7.516500 2.484482 9.396014 8.888736 28 C 10.322351 10.101161 3.778898 11.675171 11.479570 29 C 9.423554 8.688076 3.763899 10.701178 10.047581 30 C 10.454798 9.913685 4.266648 11.771452 11.286301 31 C 11.808810 11.139398 5.704548 13.109997 12.500617 32 H 2.766071 3.847350 4.314956 3.986228 4.812338 33 H 4.123163 4.470968 3.661012 5.449163 5.722549 34 H 2.941939 4.209918 4.682376 4.229713 5.209682 35 H 4.550442 3.773950 4.072068 5.566410 4.932710 36 H 3.379826 2.959403 5.335496 4.154878 3.803470 37 H 4.573626 4.590049 4.289794 5.531361 5.540828 38 H 3.962452 2.850666 4.918434 5.012224 4.164724 39 H 3.355143 1.083636 6.547205 3.873198 2.148269 40 H 2.153577 3.872235 8.656948 1.082684 3.413447 41 H 3.839270 2.167378 8.869560 3.400619 1.083205 42 H 3.336204 4.693526 7.096373 3.998091 5.204767 43 H 7.568381 8.282365 2.213757 8.915562 9.545272 44 H 5.408962 4.672105 8.125685 5.877814 5.187700 45 H 9.249603 9.498266 2.735425 10.614451 10.840280 46 H 7.331513 6.551553 2.673655 8.582547 7.912751 47 H 11.258276 11.134502 4.655108 12.620057 12.511614 48 H 9.762788 8.772010 4.633949 10.984692 10.096547 21 22 23 24 25 21 C 0.000000 22 C 6.838779 0.000000 23 C 4.756441 8.826551 0.000000 24 C 7.935951 2.536606 9.768556 0.000000 25 C 2.091640 7.702875 5.217593 8.164002 0.000000 26 C 9.019644 3.022340 11.072352 1.401398 9.329301 27 C 8.102174 3.766830 9.714431 1.400883 7.982221 28 C 10.096236 4.404155 12.175177 2.421992 10.203785 29 C 9.283169 4.948123 10.949275 2.422092 8.983911 30 C 10.214358 5.202873 12.118768 2.791739 10.045994 31 C 11.476829 6.616591 13.395776 4.229655 11.165123 32 H 4.769659 4.230352 4.839212 5.697246 5.924820 33 H 3.245552 3.817823 6.101951 4.694160 3.888761 34 H 2.642638 4.446210 5.187805 5.973787 4.134747 35 H 6.321488 4.870490 5.692979 4.864238 6.511052 36 H 5.984284 5.798385 4.301789 6.375710 6.461952 37 H 6.875047 4.677480 5.930375 5.330657 7.535839 38 H 3.770739 5.622582 5.056351 5.623934 3.250720 39 H 4.679962 7.217284 3.372181 7.354288 4.237086 40 H 4.581979 8.525216 2.163095 9.987337 5.830068 41 H 5.641270 9.388978 2.141594 9.781066 5.299140 42 H 1.081186 6.863200 4.882327 8.275301 3.152559 43 H 7.558641 1.079931 9.797247 2.941658 8.489009 44 H 3.136003 8.552055 5.751026 8.775875 1.080514 45 H 9.163877 2.726654 11.317425 2.162043 9.695421 46 H 7.457027 4.031377 8.803734 2.146765 7.220699 47 H 10.970518 5.067834 13.169764 3.406303 11.140399 48 H 9.612549 5.890388 11.101039 3.406751 9.088379 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722181 2.455584 2.455115 1.437916 32 H 6.805408 6.152859 8.075666 7.531885 8.391885 33 H 5.793976 4.974003 6.893717 6.218410 7.075077 34 H 7.004465 6.441767 8.237022 7.763116 8.570174 35 H 6.184686 4.663367 7.125233 5.846778 6.979258 36 H 7.651402 6.350128 8.709223 7.585771 8.679477 37 H 6.461325 5.534618 7.555016 6.775398 7.690672 38 H 6.962738 5.268626 7.825794 6.358743 7.562033 39 H 8.745081 6.945783 9.631644 8.025431 9.311124 40 H 11.158243 10.231458 12.394070 11.563458 12.578620 41 H 11.162339 9.422310 12.094430 10.502092 11.793548 42 H 9.289238 8.602815 10.445411 9.838471 10.693799 43 H 2.915836 4.304324 4.246506 5.302452 5.276725 44 H 9.947907 8.450107 10.721594 9.342882 10.443889 45 H 1.084491 3.404088 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148323 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400776 3.328664 0.000000 34 H 9.948907 2.561729 1.782501 0.000000 35 H 8.227837 3.061641 4.270736 4.700121 0.000000 36 H 9.964099 2.502124 4.748381 4.521426 1.777446 37 H 9.003271 2.487970 4.909415 4.831387 1.774742 38 H 8.742600 4.038741 2.568722 3.507330 3.451253 39 H 10.468120 4.301937 4.513875 4.670645 3.444751 40 H 13.943659 4.520840 6.127501 4.696109 6.452399 41 H 12.943730 5.786621 6.577096 6.217066 5.484001 42 H 12.002947 4.678406 3.636186 2.534511 6.707344 43 H 6.618754 5.166374 4.632641 5.208047 5.933091 44 H 11.474937 6.864969 4.778422 5.186550 7.124946 45 H 4.587305 6.825589 5.997918 7.008169 6.640082 46 H 4.600529 5.593213 4.470839 5.942116 3.823025 47 H 2.674481 8.950900 7.788143 9.076903 8.139939 48 H 2.673190 8.068395 6.704309 8.303096 6.075125 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964518 4.801577 0.000000 39 H 3.097185 4.633668 2.389006 0.000000 40 H 4.973736 6.199907 5.988066 4.955817 0.000000 41 H 4.461133 6.230681 4.723857 2.501634 4.297754 42 H 6.204835 6.991388 4.582112 5.345933 4.213263 43 H 6.842570 5.654553 6.600942 8.272243 9.366252 44 H 7.148838 8.296947 3.767702 4.597804 6.605401 45 H 7.951010 6.661071 7.482517 9.248843 11.197180 46 H 5.534258 4.945445 4.347638 5.924018 9.469611 47 H 9.689419 8.460500 8.859935 10.691198 13.301837 48 H 7.841375 7.199145 6.451479 8.004106 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127539 0.000000 43 H 10.431394 7.514554 0.000000 44 H 5.501828 4.169017 9.341504 0.000000 45 H 11.600514 9.311751 2.266657 10.393334 0.000000 46 H 8.400504 8.024989 4.774344 7.656944 4.295508 47 H 13.147531 11.272906 4.702311 11.668720 2.461121 48 H 10.446450 10.258308 6.322349 9.332886 4.959564 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905668443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000786 -0.000003099 -0.000002091 2 9 0.000000575 -0.000002439 -0.000000112 3 9 -0.000000362 0.000001286 0.000000709 4 8 -0.000000225 0.000001451 0.000000658 5 7 0.000000082 -0.000001205 0.000003268 6 7 -0.000000058 -0.000000088 -0.000001496 7 7 -0.000000202 0.000000349 0.000004058 8 7 -0.000000118 -0.000001432 0.000005247 9 7 -0.000000660 0.000002722 -0.000001188 10 6 -0.000000161 0.000000050 0.000000281 11 6 0.000000264 -0.000000387 -0.000001518 12 6 0.000000243 -0.000001435 0.000001508 13 6 -0.000000100 0.000000305 0.000000310 14 6 -0.000000045 0.000001008 -0.000002711 15 6 0.000000517 -0.000001209 -0.000001662 16 6 0.000000125 -0.000000872 0.000000170 17 6 -0.000000380 0.000001875 0.000000754 18 6 0.000000269 -0.000001143 -0.000001791 19 6 0.000000165 -0.000000605 0.000000348 20 6 -0.000000597 0.000002249 0.000000781 21 6 0.000000161 -0.000001945 0.000003885 22 6 0.000000709 -0.000002817 -0.000001886 23 6 -0.000000213 0.000000989 0.000000622 24 6 0.000000208 -0.000000312 -0.000001613 25 6 -0.000000346 0.000000183 0.000005268 26 6 0.000000509 -0.000001108 -0.000002035 27 6 -0.000000199 0.000001377 -0.000001293 28 6 0.000000086 -0.000000397 -0.000001823 29 6 -0.000000485 0.000002082 -0.000001036 30 6 -0.000000293 0.000001269 -0.000001438 31 6 -0.000000049 0.000002156 -0.000001397 32 1 0.000000390 -0.000001407 -0.000001842 33 1 0.000000209 -0.000001451 0.000001594 34 1 0.000000508 -0.000002552 0.000001039 35 1 -0.000000301 0.000001981 -0.000002372 36 1 -0.000000174 0.000001482 -0.000002686 37 1 0.000000079 0.000000649 -0.000004017 38 1 -0.000000505 0.000001533 0.000001885 39 1 -0.000000696 0.000002939 0.000000872 40 1 0.000000319 -0.000001599 0.000000146 41 1 -0.000000811 0.000003494 0.000001038 42 1 0.000000445 -0.000003157 0.000003480 43 1 0.000000954 -0.000003753 -0.000002065 44 1 -0.000000605 0.000001045 0.000006255 45 1 0.000000662 -0.000002367 -0.000002442 46 1 -0.000000337 0.000001929 -0.000000792 47 1 0.000000357 -0.000000982 -0.000002237 48 1 -0.000000701 0.000003359 -0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000059 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= -2.55D-11 DEPred=-2.22D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00119 0.00272 0.00309 0.00444 0.00615 Eigenvalues --- 0.00824 0.00945 0.01306 0.01503 0.01538 Eigenvalues --- 0.01600 0.01843 0.01959 0.02087 0.02102 Eigenvalues --- 0.02148 0.02153 0.02186 0.02194 0.02199 Eigenvalues --- 0.02203 0.02213 0.02222 0.02239 0.02263 Eigenvalues --- 0.02275 0.02281 0.02285 0.02313 0.02420 Eigenvalues --- 0.02489 0.02515 0.02824 0.03024 0.04083 Eigenvalues --- 0.04892 0.05193 0.05279 0.05634 0.05686 Eigenvalues --- 0.05718 0.05831 0.06712 0.07108 0.07258 Eigenvalues --- 0.07777 0.08470 0.08777 0.09240 0.12362 Eigenvalues --- 0.14191 0.15102 0.15344 0.15946 0.15989 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16028 0.16054 0.16105 0.16301 0.17255 Eigenvalues --- 0.17627 0.20206 0.20323 0.21089 0.22080 Eigenvalues --- 0.22468 0.22767 0.23083 0.23718 0.24075 Eigenvalues --- 0.24236 0.24383 0.24920 0.25007 0.25261 Eigenvalues --- 0.25457 0.25979 0.26438 0.26717 0.27990 Eigenvalues --- 0.28500 0.29225 0.29636 0.30770 0.31725 Eigenvalues --- 0.32536 0.33646 0.34035 0.34093 0.34565 Eigenvalues --- 0.34574 0.34623 0.34927 0.34967 0.35187 Eigenvalues --- 0.35459 0.35480 0.35543 0.35614 0.35657 Eigenvalues --- 0.35702 0.35788 0.35913 0.36207 0.36437 Eigenvalues --- 0.37105 0.39874 0.40638 0.42000 0.42624 Eigenvalues --- 0.43040 0.43497 0.44361 0.45950 0.46145 Eigenvalues --- 0.46560 0.46859 0.47327 0.47558 0.47683 Eigenvalues --- 0.48191 0.49261 0.49890 0.50513 0.52359 Eigenvalues --- 0.52891 0.53336 0.55175 0.56564 0.60606 Eigenvalues --- 0.63574 0.65754 1.30116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-7.39780356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39070 0.60930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93957 0.00000 -0.00000 0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 0.00000 1.91130 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07691 0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 0.00000 -0.00000 3.02899 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00001 0.00001 -0.00000 -1.01975 D11 1.05772 -0.00000 -0.00001 0.00001 -0.00000 1.05772 D12 3.12698 -0.00000 -0.00001 0.00000 -0.00000 3.12698 D13 1.96673 -0.00000 -0.00002 0.00001 -0.00001 1.96673 D14 -2.23899 -0.00000 -0.00002 0.00001 -0.00001 -2.23899 D15 -0.16973 -0.00000 -0.00002 0.00001 -0.00001 -0.16973 D16 -0.01977 0.00000 -0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01912 0.00000 0.00001 -0.00000 0.00000 -3.01911 D19 0.12974 0.00000 0.00001 -0.00001 0.00000 0.12974 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92970 -0.00000 -0.00001 0.00000 -0.00000 -0.92971 D31 1.22384 -0.00000 -0.00001 0.00000 -0.00000 1.22383 D32 -3.00987 -0.00000 -0.00001 0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00001 0.00000 -0.00000 -2.99580 D34 -0.84226 -0.00000 -0.00001 0.00000 -0.00000 -0.84226 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00000 1.20722 D36 1.16424 -0.00000 -0.00001 0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00000 -2.96541 D38 -0.91593 -0.00000 -0.00001 0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 -0.00000 0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 -0.00000 1.25926 D48 -3.04298 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09975 -0.00000 -0.00000 0.00000 -0.00000 0.09975 D50 1.18183 -0.00000 -0.00000 0.00000 -0.00000 1.18183 D51 -1.95862 -0.00000 -0.00001 0.00000 -0.00000 -1.95863 D52 -0.93699 0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20574 -0.00000 -0.00001 0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 0.00000 -0.00000 -1.28326 D65 -2.25644 -0.00000 -0.00000 0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 -0.00000 0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95744 -0.00000 -0.00002 -0.00001 -0.00003 -2.95747 D90 0.18422 -0.00000 -0.00002 -0.00001 -0.00003 0.18418 D91 0.19225 -0.00000 -0.00002 -0.00001 -0.00004 0.19221 D92 -2.94928 -0.00000 -0.00002 -0.00001 -0.00004 -2.94932 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.081425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758476 -1.549776 2.613151 2 9 0 -3.555803 -0.925759 1.739888 3 9 0 -6.938358 -0.987079 -1.492542 4 8 0 -0.783358 0.307708 -1.220982 5 7 0 -2.204883 2.004745 0.785049 6 7 0 1.569472 -1.036504 0.238545 7 7 0 -1.995522 2.742849 -0.324622 8 7 0 -3.831043 3.466093 0.764910 9 7 0 8.697609 0.778795 -1.731821 10 6 0 -1.506806 -0.179102 -0.116122 11 6 0 -0.867425 -1.537317 0.291539 12 6 0 -1.388666 0.834272 1.047742 13 6 0 -2.976219 -0.397398 -0.489826 14 6 0 -0.783725 -2.490947 -0.902953 15 6 0 0.499031 -1.348833 0.899823 16 6 0 -3.934696 -0.765121 0.452719 17 6 0 -3.419999 -0.236727 -1.803085 18 6 0 2.669530 -0.932281 1.066359 19 6 0 -5.270006 -0.969414 0.152035 20 6 0 -4.751639 -0.432652 -2.158576 21 6 0 -3.307915 2.438387 1.413210 22 6 0 2.416818 -1.173171 2.389459 23 6 0 -5.651482 -0.795737 -1.169770 24 6 0 3.974362 -0.574137 0.479070 25 6 0 -2.994505 3.608085 -0.292234 26 6 0 5.158471 -0.666120 1.222940 27 6 0 4.034978 -0.132594 -0.849026 28 6 0 6.375832 -0.317007 0.660366 29 6 0 5.247864 0.217530 -1.423031 30 6 0 6.421635 0.126969 -0.666843 31 6 0 7.682354 0.488009 -1.256623 32 1 0 -1.519062 -1.968852 1.058438 33 1 0 -0.344494 1.144791 1.133277 34 1 0 -1.720143 0.407372 1.994154 35 1 0 -0.125938 -2.073304 -1.665886 36 1 0 -1.773974 -2.651236 -1.335303 37 1 0 -0.383421 -3.454988 -0.582206 38 1 0 -1.027237 1.242319 -1.341128 39 1 0 -2.694807 0.040861 -2.558934 40 1 0 -5.980314 -1.250618 0.919233 41 1 0 -5.092966 -0.308944 -3.179128 42 1 0 -3.676092 1.985263 2.323204 43 1 0 3.096197 -1.142914 3.228375 44 1 0 -3.115943 4.364871 -1.053836 45 1 0 5.135627 -1.024072 2.246399 46 1 0 3.118266 -0.065493 -1.422766 47 1 0 7.289905 -0.391398 1.238468 48 1 0 5.291616 0.561393 -2.450328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445783 0.000000 3 F 8.741545 4.679107 0.000000 4 O 4.530792 4.239651 6.295574 0.000000 5 N 4.975748 3.365198 6.045181 2.987445 0.000000 6 N 2.561234 5.341792 8.682297 3.077813 4.877870 7 N 5.885715 4.489472 6.301431 2.864038 1.349073 8 N 7.045468 4.507184 5.880666 4.817421 2.186399 9 N 9.345098 12.849295 15.737187 9.506399 11.256195 10 C 3.802523 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114336 6.351531 2.387238 3.818186 12 C 3.569931 2.876327 6.369415 2.406403 1.450939 13 C 4.990430 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137491 6.363077 2.816667 5.008022 15 C 1.744473 4.162496 7.821063 2.981017 4.309386 16 C 5.225803 1.351358 3.585428 3.726012 3.282507 17 C 6.219879 3.611906 3.610861 2.754474 3.633062 18 C 2.534955 6.261666 9.942962 4.323417 5.697821 19 C 6.537317 2.337022 2.342722 4.862739 4.317558 20 C 7.374192 4.107457 2.352176 4.144209 4.592580 21 C 5.820725 3.389048 5.775581 4.225180 1.341384 22 C 1.715217 6.012933 10.130345 5.046723 5.833815 23 C 7.481085 3.588159 1.340464 4.991878 4.852119 24 C 3.980968 7.643081 11.097083 5.128716 6.702785 25 C 7.009255 5.000032 6.173350 4.079735 2.086802 26 C 4.698244 8.733454 12.402021 6.498186 7.845014 27 C 4.972982 8.059252 11.025352 4.852688 6.795167 28 C 6.073532 10.008663 13.503766 7.428576 8.890149 29 C 6.290370 9.424209 12.245813 6.035279 7.975788 30 C 6.755828 10.317454 13.431765 7.228531 8.947114 31 C 8.189494 11.716398 14.696829 8.467707 10.209131 32 H 2.789254 2.387620 6.069608 3.304502 4.041603 33 H 3.266078 3.868807 7.410726 2.536897 2.078902 34 H 3.218251 2.282879 6.428943 3.350313 2.061191 35 H 4.400731 4.967910 6.900653 2.509853 5.192262 36 H 4.818383 3.950821 5.428168 3.122457 5.134173 37 H 3.891538 4.674733 7.063037 3.837429 5.915724 38 H 5.159544 4.537276 6.319375 0.973350 2.547307 39 H 6.419171 4.489492 4.494617 2.348395 3.908847 40 H 6.954865 2.580167 2.608440 5.832431 4.986910 41 H 8.326436 5.190380 2.590350 4.773606 5.422995 42 H 5.678553 2.971326 5.834134 4.872715 2.128557 43 H 2.451321 6.819960 11.090700 6.078817 6.631670 44 H 7.964984 5.999095 6.591411 4.682891 3.127575 45 H 4.423836 8.706732 12.639707 6.987900 8.074179 46 H 4.905134 7.435431 10.099004 3.924623 6.123418 47 H 6.774301 10.870434 14.500232 8.468483 9.802963 48 H 7.116545 9.901836 12.364764 6.203302 8.291467 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050957 2.253730 0.000000 9 N 7.614985 10.962699 13.054591 0.000000 10 C 3.213162 2.969868 4.412000 10.375844 0.000000 11 C 2.488391 4.469013 5.834486 10.047300 1.555552 12 C 3.592378 2.427822 3.601622 10.462409 1.547728 13 C 4.647826 3.293966 4.151102 11.798485 1.531824 14 C 2.992650 5.403290 6.895958 10.063495 2.546876 15 C 1.296412 4.946101 6.476979 8.869557 2.534520 16 C 5.515015 4.082953 4.243981 12.912437 2.561572 17 C 5.450020 3.618405 4.524868 12.160295 2.551367 18 C 1.380677 6.099518 7.854554 6.862604 4.405374 19 C 6.840354 4.972961 4.703185 14.202092 3.854631 20 C 6.787287 4.587305 4.959282 13.510440 3.842506 21 C 6.102754 2.198893 1.322927 12.521105 3.526202 22 C 2.315838 6.493858 7.949698 7.761665 4.760350 23 C 7.360944 5.157703 5.021969 14.446158 4.320736 24 C 2.460718 6.876615 8.793720 5.387719 5.527523 25 C 6.533285 1.321987 1.355548 12.115396 4.072721 26 C 3.739937 8.074381 9.904359 4.831551 6.815877 27 C 2.842286 6.701501 8.799411 4.832192 5.590231 28 C 4.878187 8.967302 10.885912 3.509129 7.921991 29 C 4.226583 7.749218 9.887709 3.508719 6.891363 30 C 5.071182 8.820912 10.877365 2.595980 7.953436 31 C 6.475105 9.980692 12.062914 1.158064 9.283665 32 H 3.328745 4.933557 5.913547 10.941457 2.140781 33 H 3.036751 2.721241 4.204779 9.492226 2.159783 34 H 3.998564 3.302576 3.914423 11.070249 2.200621 35 H 2.752494 5.337571 7.093765 9.273284 2.810083 36 H 4.032740 5.492423 6.787057 11.026169 2.769337 37 H 3.215041 6.409243 7.848706 10.085219 3.494375 38 H 3.798855 2.054860 4.152336 9.743722 1.936767 39 H 5.212550 3.575176 4.906239 11.446213 2.725263 40 H 7.583432 5.776982 5.185610 15.052841 4.715123 41 H 7.523158 5.201519 5.603462 13.908912 4.717988 42 H 6.402563 3.226334 2.155260 13.076974 3.916707 43 H 3.358764 7.324516 8.677457 7.724787 5.770808 44 H 7.266238 2.101917 2.151048 12.364450 4.910838 45 H 4.092566 8.464817 10.136941 5.635981 7.100521 46 H 2.470138 5.936627 8.096352 5.651319 4.807444 47 H 5.842890 9.924006 11.780491 3.489069 8.902926 48 H 4.861858 7.898086 10.099403 3.487737 7.226021 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521301 2.530109 0.000000 14 C 1.530760 3.902338 3.059518 0.000000 15 C 1.507560 2.889849 3.861828 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839914 4.494280 17 C 3.548890 3.660678 1.395495 3.583531 4.888894 18 C 3.671031 4.426061 5.880672 4.269965 2.216375 19 C 4.441250 4.372685 2.449622 4.853327 5.829660 20 C 4.723396 4.816135 2.436818 4.643007 6.145138 21 C 4.797954 2.527898 3.431216 6.002873 5.394389 22 C 3.914093 4.506855 6.162545 4.777027 2.434704 23 C 5.056933 5.074041 2.788912 5.161395 6.512906 24 C 4.940222 5.573964 7.020013 5.312583 3.585404 25 C 5.598252 3.473945 4.010396 6.516036 6.180358 26 C 6.159376 6.719142 8.317389 6.569559 4.720263 27 C 5.225677 5.826532 7.025386 5.365132 4.128031 28 C 7.354588 7.858940 9.422859 7.643903 5.971500 29 C 6.589082 7.108349 8.299672 6.632224 5.513671 30 C 7.537821 8.027508 9.414137 7.669840 6.301562 31 C 8.921741 9.365543 10.722738 8.981857 7.721682 32 H 1.094982 2.806175 2.643841 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190197 2.642763 34 H 2.721736 1.089870 2.897506 4.203613 3.034230 35 H 2.160695 4.172800 3.509399 1.090494 2.738304 36 H 2.170084 4.239827 2.690727 1.092343 3.443631 37 H 2.162210 4.697339 4.009987 1.092015 2.722319 38 H 3.227619 2.450272 2.685502 3.766773 3.750390 39 H 3.735662 3.917092 2.133652 3.578346 4.908650 40 H 5.159247 5.044453 3.426079 5.644760 6.480118 41 H 5.604429 5.735434 3.423563 5.339632 6.999260 42 H 4.942150 2.860752 3.752337 6.229794 5.529363 43 H 4.948824 5.364552 7.159263 5.825706 3.494257 44 H 6.457685 4.457045 4.797587 7.243222 7.037843 45 H 6.334156 6.888877 8.583805 6.863590 4.839087 46 H 4.581576 5.217799 6.174406 4.623696 3.728509 47 H 8.291672 8.766769 10.410588 8.612624 6.866392 48 H 7.060893 7.545669 8.551020 6.972870 6.151532 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634780 6.767560 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107009 2.428115 0.000000 21 C 3.402626 4.184896 6.871067 4.129585 4.804670 22 C 6.652759 7.247261 1.368387 8.008424 8.521723 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745880 1.475047 9.258593 9.117033 25 C 4.534738 4.152866 7.385255 5.131158 4.785218 26 C 9.126266 9.106665 2.508024 10.487705 10.473749 27 C 8.100021 7.516499 2.484482 9.396017 8.888734 28 C 10.322351 10.101156 3.778898 11.675170 11.479566 29 C 9.423558 8.688074 3.763899 10.701180 10.047577 30 C 10.454800 9.913682 4.266649 11.771453 11.286297 31 C 11.808812 11.139394 5.704548 13.109997 12.500612 32 H 2.766071 3.847354 4.314957 3.986229 4.812342 33 H 4.123164 4.470968 3.661017 5.449163 5.722548 34 H 2.941939 4.209917 4.682383 4.229713 5.209681 35 H 4.550437 3.773948 4.072068 5.566404 4.932707 36 H 3.379819 2.959405 5.335496 4.154870 3.803470 37 H 4.573621 4.590050 4.289793 5.531357 5.540829 38 H 3.962452 2.850665 4.918432 5.012225 4.164723 39 H 3.355144 1.083636 6.547203 3.873198 2.148269 40 H 2.153577 3.872235 8.656950 1.082684 3.413447 41 H 3.839271 2.167378 8.869558 3.400619 1.083205 42 H 3.336196 4.693515 7.096382 3.998081 5.204754 43 H 7.568385 8.282365 2.213757 8.915566 9.545273 44 H 5.408964 4.672101 8.125685 5.877815 5.187695 45 H 9.249601 9.498262 2.735426 10.614450 10.840277 46 H 7.331521 6.551555 2.673655 8.582551 7.912751 47 H 11.258274 11.134496 4.655109 12.620055 12.511610 48 H 9.762794 8.772009 4.633949 10.984695 10.096544 21 22 23 24 25 21 C 0.000000 22 C 6.838785 0.000000 23 C 4.756432 8.826553 0.000000 24 C 7.935961 2.536606 9.768555 0.000000 25 C 2.091640 7.702876 5.217590 8.164006 0.000000 26 C 9.019637 3.022338 11.072351 1.401398 9.329287 27 C 8.102206 3.766833 9.714430 1.400883 7.982251 28 C 10.096234 4.404154 12.175175 2.421992 10.203775 29 C 9.283201 4.948126 10.949274 2.422092 8.983941 30 C 10.214373 5.202874 12.118766 2.791739 10.046004 31 C 11.476846 6.616592 13.395773 4.229655 11.165135 32 H 4.769655 4.230353 4.839215 5.697246 5.924818 33 H 3.245554 3.817824 6.101951 4.694168 3.888761 34 H 2.642638 4.446216 5.187805 5.973796 4.134747 35 H 6.321485 4.870490 5.692974 4.864237 6.511051 36 H 5.984277 5.798385 4.301785 6.375709 6.461950 37 H 6.875043 4.677481 5.930373 5.330655 7.535837 38 H 3.770736 5.622578 5.056351 5.623933 3.250719 39 H 4.679953 7.217283 3.372181 7.354285 4.237078 40 H 4.581974 8.525221 2.163095 9.987339 5.830069 41 H 5.641259 9.388978 2.141594 9.781062 5.299133 42 H 1.081186 6.863210 4.882315 8.275313 3.152559 43 H 7.558650 1.079931 9.797250 2.941660 8.489012 44 H 3.136003 8.552055 5.751024 8.775878 1.080514 45 H 9.163855 2.726650 11.317424 2.162043 9.695390 46 H 7.457076 4.031382 8.803735 2.146765 7.220751 47 H 10.970506 5.067832 13.169761 3.406303 11.140376 48 H 9.612594 5.890391 11.101037 3.406751 9.088427 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722181 2.455584 2.455116 1.437916 32 H 6.805411 6.152856 8.075668 7.531882 8.391885 33 H 5.793967 4.974034 6.893713 6.218439 7.075090 34 H 7.004462 6.441791 8.237023 7.763139 8.570186 35 H 6.184695 4.663351 7.125240 5.846764 6.979255 36 H 7.651411 6.350115 8.709229 7.585758 8.679474 37 H 6.461339 5.534596 7.555026 6.775378 7.690668 38 H 6.962726 5.268640 7.825785 6.358757 7.562034 39 H 8.745076 6.945781 9.631638 8.025428 9.311119 40 H 11.158244 10.231461 12.394071 11.563461 12.578622 41 H 11.162335 9.422306 12.094425 10.502086 11.793542 42 H 9.289236 8.602846 10.445413 9.838503 10.693817 43 H 2.915832 4.304330 4.246505 5.302458 5.276728 44 H 9.947889 8.450137 10.721580 9.342912 10.443897 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400789 3.328661 0.000000 34 H 9.948920 2.561726 1.782501 0.000000 35 H 8.227833 3.061641 4.270740 4.700122 0.000000 36 H 9.964095 2.502124 4.748382 4.521424 1.777446 37 H 9.003265 2.487970 4.909416 4.831386 1.774742 38 H 8.742602 4.038741 2.568722 3.507330 3.451256 39 H 10.468114 4.301941 4.513874 4.670644 3.444752 40 H 13.943660 4.520841 6.127502 4.696109 6.452393 41 H 12.943723 5.786626 6.577095 6.217065 5.483998 42 H 12.002967 4.678401 3.636188 2.534511 6.707340 43 H 6.618757 5.166374 4.632642 5.208053 5.933091 44 H 11.474947 6.864967 4.778422 5.186550 7.124945 45 H 4.587305 6.825596 5.997894 7.008156 6.640100 46 H 4.600529 5.593207 4.470889 5.942151 3.822992 47 H 2.674481 8.950903 7.788130 9.076897 8.139951 48 H 2.673190 8.068390 6.704350 8.303127 6.075102 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964521 4.801579 0.000000 39 H 3.097191 4.633672 2.389004 0.000000 40 H 4.973727 6.199901 5.988067 4.955817 0.000000 41 H 4.461135 6.230683 4.723856 2.501634 4.297755 42 H 6.204825 6.991382 4.582110 5.345923 4.213254 43 H 6.842570 5.654552 6.600939 8.272242 9.366258 44 H 7.148837 8.296946 3.767700 4.597797 6.605403 45 H 7.951028 6.661100 7.482498 9.248838 11.197180 46 H 5.534233 4.945405 4.347670 5.924019 9.469617 47 H 9.689431 8.460518 8.859920 10.691191 13.301837 48 H 7.841353 7.199113 6.451502 8.004104 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127526 0.000000 43 H 10.431394 7.514567 0.000000 44 H 5.501821 4.169017 9.341505 0.000000 45 H 11.600512 9.311734 2.266644 10.393299 0.000000 46 H 8.400500 8.025035 4.774352 7.656997 4.295509 47 H 13.147526 11.272899 4.702307 11.668694 2.461120 48 H 10.446443 10.258352 6.322357 9.332935 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5904924696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1292 582. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000771 -0.000003177 -0.000002022 2 9 0.000000566 -0.000002424 -0.000000075 3 9 -0.000000279 0.000001294 0.000000735 4 8 -0.000000309 0.000001403 0.000000658 5 7 0.000000159 -0.000001148 0.000003171 6 7 0.000000311 -0.000000142 -0.000001538 7 7 -0.000000325 0.000000400 0.000003922 8 7 -0.000000043 -0.000001296 0.000005326 9 7 -0.000000571 0.000002757 -0.000001203 10 6 0.000000016 0.000000047 0.000000211 11 6 0.000000231 -0.000000441 -0.000001571 12 6 0.000000223 -0.000001471 0.000001499 13 6 0.000000028 0.000000347 0.000000407 14 6 -0.000000043 0.000001026 -0.000002701 15 6 0.000000227 -0.000001146 -0.000001561 16 6 0.000000044 -0.000000912 0.000000296 17 6 -0.000000525 0.000001902 0.000000575 18 6 0.000000470 -0.000001121 -0.000001747 19 6 0.000000089 -0.000000590 0.000000268 20 6 -0.000000595 0.000002236 0.000000857 21 6 -0.000000011 -0.000001929 0.000003958 22 6 0.000000713 -0.000002702 -0.000002114 23 6 -0.000000222 0.000001000 0.000000566 24 6 0.000000150 -0.000000332 -0.000001606 25 6 -0.000000260 0.000000026 0.000005266 26 6 0.000000184 -0.000001167 -0.000002155 27 6 -0.000000227 0.000001308 -0.000000952 28 6 0.000000153 -0.000000474 -0.000001733 29 6 -0.000000634 0.000002163 -0.000001117 30 6 -0.000000316 0.000001250 -0.000001377 31 6 0.000000018 0.000002173 -0.000001469 32 1 0.000000390 -0.000001423 -0.000001856 33 1 0.000000223 -0.000001442 0.000001583 34 1 0.000000475 -0.000002591 0.000001098 35 1 -0.000000283 0.000002004 -0.000002394 36 1 -0.000000184 0.000001482 -0.000002681 37 1 0.000000092 0.000000653 -0.000004006 38 1 -0.000000483 0.000001532 0.000001908 39 1 -0.000000658 0.000002911 0.000000862 40 1 0.000000336 -0.000001585 0.000000143 41 1 -0.000000788 0.000003477 0.000001078 42 1 0.000000466 -0.000003157 0.000003518 43 1 0.000000917 -0.000003735 -0.000002092 44 1 -0.000000608 0.000001030 0.000006266 45 1 0.000000697 -0.000002421 -0.000002505 46 1 -0.000000333 0.000001998 -0.000000796 47 1 0.000000411 -0.000001025 -0.000002280 48 1 -0.000000666 0.000003432 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000071 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 64 DE= 1.32D-11 DEPred=-2.08D-11 R=-6.34D-01 Trust test=-6.34D-01 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00146 0.00256 0.00387 0.00510 0.00582 Eigenvalues --- 0.00891 0.00937 0.01264 0.01503 0.01512 Eigenvalues --- 0.01611 0.01844 0.01967 0.02087 0.02102 Eigenvalues --- 0.02148 0.02153 0.02188 0.02192 0.02196 Eigenvalues --- 0.02203 0.02214 0.02223 0.02238 0.02255 Eigenvalues --- 0.02273 0.02281 0.02285 0.02312 0.02444 Eigenvalues --- 0.02505 0.02520 0.02815 0.03020 0.04087 Eigenvalues --- 0.04869 0.05189 0.05270 0.05633 0.05672 Eigenvalues --- 0.05715 0.05859 0.06690 0.06926 0.07119 Eigenvalues --- 0.07771 0.08452 0.08710 0.09220 0.12293 Eigenvalues --- 0.13829 0.14956 0.15452 0.15947 0.15989 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16015 Eigenvalues --- 0.16033 0.16052 0.16105 0.16299 0.17263 Eigenvalues --- 0.17548 0.20146 0.20560 0.20629 0.22078 Eigenvalues --- 0.22452 0.22773 0.23123 0.23791 0.24042 Eigenvalues --- 0.24232 0.24351 0.24917 0.25004 0.25261 Eigenvalues --- 0.25435 0.25975 0.26444 0.26699 0.27964 Eigenvalues --- 0.28341 0.29243 0.29616 0.30875 0.31593 Eigenvalues --- 0.32548 0.33638 0.34040 0.34124 0.34559 Eigenvalues --- 0.34577 0.34633 0.34948 0.34973 0.35145 Eigenvalues --- 0.35464 0.35479 0.35539 0.35610 0.35643 Eigenvalues --- 0.35701 0.35782 0.35915 0.36204 0.36451 Eigenvalues --- 0.37021 0.39825 0.40560 0.42081 0.42489 Eigenvalues --- 0.42878 0.43404 0.44360 0.45772 0.46119 Eigenvalues --- 0.46583 0.46777 0.47301 0.47565 0.47672 Eigenvalues --- 0.48148 0.49236 0.49889 0.50278 0.52360 Eigenvalues --- 0.52892 0.53251 0.55160 0.56555 0.60489 Eigenvalues --- 0.63507 0.65710 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.14918758D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20375 0.79625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 -0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 -0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79212 A9 1.87176 -0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 -0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91130 -0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 -0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14178 0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00001 1.29999 D8 3.02899 -0.00000 0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 -0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00001 -0.00001 -1.01976 D11 1.05772 -0.00000 0.00000 -0.00001 -0.00001 1.05770 D12 3.12698 0.00000 0.00000 -0.00001 -0.00001 3.12696 D13 1.96673 -0.00000 0.00001 -0.00003 -0.00003 1.96670 D14 -2.23899 -0.00000 0.00001 -0.00003 -0.00003 -2.23902 D15 -0.16973 -0.00000 0.00001 -0.00003 -0.00003 -0.16976 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 -0.00000 0.00002 0.00001 -3.01910 D19 0.12974 0.00000 -0.00000 0.00002 0.00001 0.12976 D20 -0.00440 0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92971 0.00000 0.00000 -0.00001 -0.00001 -0.92971 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22383 D32 -3.00988 0.00000 0.00000 -0.00001 -0.00000 -3.00988 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84226 D35 1.20722 0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16423 0.00000 0.00000 -0.00001 -0.00000 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 -0.00001 -0.00000 -3.04299 D49 0.09975 0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18183 0.00000 0.00000 -0.00001 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00001 -0.00001 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00001 0.00001 1.86190 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17300 0.00000 0.00000 0.00001 0.00001 -0.17299 D68 2.96504 0.00000 0.00000 0.00001 0.00001 2.96505 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00710 0.00000 0.00000 -0.00000 0.00000 0.00710 D89 -2.95747 0.00000 0.00003 -0.00001 0.00002 -2.95745 D90 0.18418 0.00000 0.00003 -0.00001 0.00002 0.18420 D91 0.19221 0.00000 0.00003 -0.00001 0.00002 0.19223 D92 -2.94932 0.00000 0.00003 -0.00001 0.00002 -2.94930 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.781196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549780 2.613159 2 9 0 -3.555803 -0.925764 1.739890 3 9 0 -6.938356 -0.987071 -1.492543 4 8 0 -0.783353 0.307702 -1.220975 5 7 0 -2.204880 2.004746 0.785045 6 7 0 1.569471 -1.036504 0.238550 7 7 0 -1.995502 2.742854 -0.324621 8 7 0 -3.831053 3.466080 0.764872 9 7 0 8.697601 0.778809 -1.731829 10 6 0 -1.506804 -0.179104 -0.116115 11 6 0 -0.867425 -1.537319 0.291551 12 6 0 -1.388667 0.834273 1.047746 13 6 0 -2.976217 -0.397399 -0.489823 14 6 0 -0.783730 -2.490955 -0.902936 15 6 0 0.499032 -1.348835 0.899831 16 6 0 -3.934695 -0.765123 0.452721 17 6 0 -3.419995 -0.236723 -1.803082 18 6 0 2.669532 -0.932284 1.066362 19 6 0 -5.270005 -0.969413 0.152036 20 6 0 -4.751635 -0.432645 -2.158574 21 6 0 -3.307930 2.438378 1.413182 22 6 0 2.416824 -1.173176 2.389462 23 6 0 -5.651480 -0.795731 -1.169770 24 6 0 3.974362 -0.574137 0.479069 25 6 0 -2.994493 3.608082 -0.292253 26 6 0 5.158475 -0.666146 1.222928 27 6 0 4.034971 -0.132565 -0.849017 28 6 0 6.375835 -0.317029 0.660353 29 6 0 5.247854 0.217563 -1.423024 30 6 0 6.421631 0.126976 -0.666847 31 6 0 7.682348 0.488020 -1.256629 32 1 0 -1.519062 -1.968848 1.058453 33 1 0 -0.344494 1.144791 1.133286 34 1 0 -1.720150 0.407377 1.994158 35 1 0 -0.125942 -2.073318 -1.665872 36 1 0 -1.773980 -2.651242 -1.335285 37 1 0 -0.383429 -3.454995 -0.582185 38 1 0 -1.027226 1.242315 -1.341122 39 1 0 -2.694802 0.040866 -2.558929 40 1 0 -5.980314 -1.250618 0.919231 41 1 0 -5.092961 -0.308934 -3.179126 42 1 0 -3.676122 1.985250 2.323167 43 1 0 3.096205 -1.142919 3.228376 44 1 0 -3.115921 4.364869 -1.053857 45 1 0 5.135637 -1.024121 2.246379 46 1 0 3.118254 -0.065445 -1.422749 47 1 0 7.289912 -0.391440 1.238446 48 1 0 5.291600 0.561448 -2.450314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741553 4.679107 0.000000 4 O 4.530791 4.239651 6.295574 0.000000 5 N 4.975758 3.365207 6.045177 2.987443 0.000000 6 N 2.561234 5.341790 8.682295 3.077805 4.877867 7 N 5.885718 4.489488 6.301443 2.864040 1.349073 8 N 7.045484 4.507186 5.880630 4.817408 2.186399 9 N 9.345098 12.849293 15.737177 9.506387 11.256184 10 C 3.802526 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387238 3.818186 12 C 3.569940 2.876330 6.369412 2.406403 1.450939 13 C 4.990436 2.363622 4.129371 2.416693 2.826756 14 C 3.953119 4.137480 6.363075 2.816670 5.008021 15 C 1.744472 4.162496 7.821066 2.981014 4.309388 16 C 5.225810 1.351358 3.585428 3.726013 3.282511 17 C 6.219885 3.611906 3.610861 2.754475 3.633055 18 C 2.534955 6.261667 9.942963 4.323411 5.697822 19 C 6.537324 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592573 21 C 5.820743 3.389046 5.775546 4.225169 1.341384 22 C 1.715217 6.012939 10.130350 5.046720 5.833823 23 C 7.481093 3.588159 1.340464 4.991878 4.852116 24 C 3.980967 7.643082 11.097080 5.128707 6.702783 25 C 7.009263 5.000044 6.173344 4.079727 2.086802 26 C 4.698244 8.733459 12.402020 6.498181 7.845025 27 C 4.972981 8.059246 11.025344 4.852672 6.795145 28 C 6.073532 10.008667 13.503763 7.428570 8.890156 29 C 6.290368 9.424203 12.245803 6.035263 7.975766 30 C 6.755827 10.317453 13.431758 7.228520 8.947106 31 C 8.189493 11.716397 14.696821 8.467696 10.209122 32 H 2.789253 2.387612 6.069614 3.304503 4.041603 33 H 3.266082 3.868808 7.410724 2.536899 2.078902 34 H 3.218267 2.282880 6.428938 3.350314 2.061191 35 H 4.400728 4.967901 6.900650 2.509856 5.192262 36 H 4.818380 3.950806 5.428165 3.122461 5.134170 37 H 3.891533 4.674719 7.063036 3.837432 5.915723 38 H 5.159543 4.537279 6.319379 0.973350 2.547303 39 H 6.419175 4.489492 4.494618 2.348395 3.908837 40 H 6.954873 2.580167 2.608440 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773607 5.422986 42 H 5.678578 2.971312 5.834081 4.872702 2.128557 43 H 2.451322 6.819968 11.090707 6.078815 6.631679 44 H 7.964990 5.999109 6.591412 4.682884 3.127576 45 H 4.423837 8.706741 12.639708 6.987900 8.074202 46 H 4.905132 7.435420 10.098994 3.924600 6.123382 47 H 6.774302 10.870441 14.500230 8.468480 9.802977 48 H 7.116544 9.901826 12.364751 6.203283 8.291434 6 7 8 9 10 6 N 0.000000 7 N 5.225872 0.000000 8 N 7.050953 2.253729 0.000000 9 N 7.614985 10.962671 13.054582 0.000000 10 C 3.213159 2.969872 4.411989 10.375838 0.000000 11 C 2.488391 4.469016 5.834477 10.047301 1.555552 12 C 3.592379 2.427822 3.601621 10.462405 1.547728 13 C 4.647823 3.293977 4.151081 11.798478 1.531824 14 C 2.992653 5.403295 6.895943 10.063501 2.546875 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515012 4.082969 4.243968 12.912432 2.561572 17 C 5.450017 3.618412 4.524832 12.160284 2.551368 18 C 1.380676 6.099509 7.854559 6.862604 4.405373 19 C 6.840352 4.972977 4.703164 14.202086 3.854631 20 C 6.787285 4.587314 4.959241 13.510429 3.842506 21 C 6.102754 2.198893 1.322927 12.521104 3.526191 22 C 2.315838 6.493855 7.949714 7.761665 4.760352 23 C 7.360942 5.157716 5.021935 14.446149 4.320736 24 C 2.460718 6.876600 8.793722 5.387720 5.527520 25 C 6.533276 1.321987 1.355548 12.115371 4.072717 26 C 3.739936 8.074378 9.904379 4.831552 6.815878 27 C 2.842287 6.701465 8.799387 4.832192 5.590221 28 C 4.878186 8.967293 10.885927 3.509130 7.921990 29 C 4.226584 7.749180 9.887685 3.508720 6.891354 30 C 5.071182 8.820888 10.877360 2.595980 7.953431 31 C 6.475106 9.980666 12.062906 1.158064 9.283659 32 H 3.328745 4.933561 5.913538 10.941458 2.140781 33 H 3.036752 2.721236 4.204784 9.492224 2.159784 34 H 3.998570 3.302576 3.914425 11.070252 2.200621 35 H 2.752496 5.337577 7.093751 9.273289 2.810084 36 H 4.032741 5.492430 6.787035 11.026174 2.769336 37 H 3.215047 6.409248 7.848692 10.085232 3.494375 38 H 3.798844 2.054860 4.152323 9.743703 1.936768 39 H 5.212546 3.575177 4.906201 11.446200 2.725264 40 H 7.583431 5.776999 5.185595 15.052837 4.715122 41 H 7.523156 5.201525 5.603415 13.908899 4.717988 42 H 6.402568 3.226334 2.155260 13.076985 3.916691 43 H 3.358764 7.324513 8.677478 7.724785 5.770810 44 H 7.266226 2.101917 2.151048 12.364415 4.910836 45 H 4.092563 8.464827 10.136977 5.635981 7.100525 46 H 2.470142 5.936576 8.096309 5.651319 4.807429 47 H 5.842888 9.924005 11.780517 3.489069 8.902928 48 H 4.861860 7.898036 10.099362 3.487737 7.226008 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839907 4.494281 17 C 3.548894 3.660675 1.395495 3.583534 4.888896 18 C 3.671030 4.426065 5.880671 4.269965 2.216375 19 C 4.441249 4.372684 2.449622 4.853321 5.829661 20 C 4.723400 4.816131 2.436818 4.643010 6.145140 21 C 4.797945 2.527898 3.431194 6.002858 5.394392 22 C 3.914093 4.506863 6.162548 4.777025 2.434704 23 C 5.056935 5.074038 2.788912 5.161393 6.512908 24 C 4.940221 5.573966 7.020010 5.312586 3.585403 25 C 5.598249 3.473945 4.010392 6.516030 6.180356 26 C 6.159374 6.719153 8.317389 6.569553 4.720262 27 C 5.225679 5.826520 7.025376 5.365145 4.128032 28 C 7.354587 7.858948 9.422858 7.643899 5.971498 29 C 6.589083 7.108337 8.299662 6.632237 5.513671 30 C 7.537821 8.027506 9.414130 7.669845 6.301561 31 C 8.921742 9.365541 10.722731 8.981863 7.721683 32 H 1.094982 2.806172 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642764 34 H 2.721737 1.089870 2.897504 4.203613 3.034238 35 H 2.160695 4.172803 3.509397 1.090494 2.738303 36 H 2.170084 4.239825 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722320 38 H 3.227619 2.450271 2.685505 3.766776 3.750385 39 H 3.735667 3.917089 2.133652 3.578355 4.908652 40 H 5.159245 5.044453 3.426079 5.644751 6.480119 41 H 5.604434 5.735430 3.423563 5.339638 6.999262 42 H 4.942138 2.860751 3.752305 6.229774 5.529369 43 H 4.948824 5.364561 7.159267 5.825704 3.494257 44 H 6.457683 4.457045 4.797588 7.243218 7.037840 45 H 6.334152 6.888897 8.583808 6.863577 4.839085 46 H 4.581580 5.217775 6.174393 4.623719 3.728511 47 H 8.291670 8.766782 10.410588 8.612616 6.866390 48 H 7.060895 7.545650 8.551007 6.972889 6.151534 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767559 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402608 4.184863 6.871077 4.129560 4.804633 22 C 6.652764 7.247263 1.368387 8.008429 8.521726 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911407 7.745875 1.475047 9.258592 9.117028 25 C 4.534743 4.152852 7.385251 5.131161 4.785204 26 C 9.126268 9.106662 2.508024 10.487707 10.473747 27 C 8.100014 7.516489 2.484482 9.396010 8.888725 28 C 10.322352 10.101151 3.778898 11.675170 11.479561 29 C 9.423550 8.688062 3.763899 10.701172 10.047566 30 C 10.454796 9.913673 4.266648 11.771448 11.286288 31 C 11.808807 11.139384 5.704548 13.109992 12.500602 32 H 2.766071 3.847361 4.314956 3.986231 4.812350 33 H 4.123164 4.470966 3.661020 5.449162 5.722546 34 H 2.941937 4.209913 4.682393 4.229709 5.209676 35 H 4.550430 3.773950 4.072068 5.566398 4.932707 36 H 3.379808 2.959409 5.335496 4.154861 3.803473 37 H 4.573613 4.590054 4.289796 5.531349 5.540832 38 H 3.962456 2.850667 4.918422 5.012229 4.164726 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656952 1.082684 3.413447 41 H 3.839271 2.167378 8.869556 3.400619 1.083205 42 H 3.336163 4.693474 7.096400 3.998038 5.204705 43 H 7.568391 8.282368 2.213757 8.915573 9.545277 44 H 5.408973 4.672092 8.125676 5.877824 5.187688 45 H 9.249607 9.498262 2.735425 10.614456 10.840277 46 H 7.331510 6.551541 2.673655 8.582541 7.912739 47 H 11.258277 11.134493 4.655108 12.620058 12.511606 48 H 9.762783 8.771994 4.633949 10.984683 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756399 8.826558 0.000000 24 C 7.935968 2.536606 9.768552 0.000000 25 C 2.091641 7.702880 5.217584 8.163996 0.000000 26 C 9.019661 3.022339 11.072350 1.401398 9.329292 27 C 8.102190 3.766831 9.714422 1.400883 7.982217 28 C 10.096253 4.404154 12.175172 2.421992 10.203774 29 C 9.283185 4.948124 10.949264 2.422092 8.983905 30 C 10.214375 5.202874 12.118759 2.791739 10.045984 31 C 11.476846 6.616592 13.395765 4.229655 11.165112 32 H 4.769646 4.230352 4.839221 5.697246 5.924816 33 H 3.245560 3.817830 6.101950 4.694170 3.888760 34 H 2.642639 4.446231 5.187799 5.973804 4.134748 35 H 6.321473 4.870488 5.692971 4.864238 6.511046 36 H 5.984255 5.798384 4.301781 6.375710 6.461943 37 H 6.875031 4.677479 5.930371 5.330661 7.535833 38 H 3.770725 5.622573 5.056354 5.623920 3.250710 39 H 4.679920 7.217284 3.372181 7.354278 4.237058 40 H 4.581956 8.525227 2.163095 9.987339 5.830077 41 H 5.641219 9.388980 2.141594 9.781057 5.299114 42 H 1.081186 6.863238 4.882264 8.275329 3.152559 43 H 7.558674 1.079931 9.797256 2.941659 8.489018 44 H 3.136003 8.552055 5.751025 8.775862 1.080514 45 H 9.163894 2.726653 11.317426 2.162043 9.695410 46 H 7.457042 4.031379 8.803724 2.146765 7.220699 47 H 10.970536 5.067833 13.169760 3.406303 11.140385 48 H 9.612564 5.890389 11.101024 3.406751 9.088374 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805409 6.152858 8.075667 7.531884 8.391886 33 H 5.793980 4.974020 6.893723 6.218427 7.075088 34 H 7.004480 6.441786 8.237037 7.763134 8.570191 35 H 6.184688 4.663364 7.125235 5.846776 6.979259 36 H 7.651405 6.350126 8.709226 7.585769 8.679478 37 H 6.461333 5.534618 7.555024 6.775400 7.690678 38 H 6.962720 5.268614 7.825776 6.358730 7.562017 39 H 8.745071 6.945770 9.631631 8.025415 9.311108 40 H 11.158247 10.231455 12.394073 11.563454 12.578619 41 H 11.162331 9.422296 12.094418 10.502074 11.793532 42 H 9.289270 8.602840 10.445444 9.838497 10.693829 43 H 2.915835 4.304327 4.246506 5.302455 5.276727 44 H 9.947889 8.450096 10.721572 9.342867 10.443869 45 H 1.084491 3.404089 2.133905 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400788 3.328657 0.000000 34 H 9.948924 2.561723 1.782501 0.000000 35 H 8.227838 3.061641 4.270746 4.700125 0.000000 36 H 9.964100 2.502124 4.748383 4.521420 1.777446 37 H 9.003277 2.487969 4.909418 4.831386 1.774742 38 H 8.742584 4.038741 2.568721 3.507329 3.451260 39 H 10.468102 4.301949 4.513872 4.670640 3.444759 40 H 13.943657 4.520841 6.127501 4.696106 6.452385 41 H 12.943711 5.786635 6.577093 6.217059 5.484001 42 H 12.002978 4.678386 3.636198 2.534513 6.707324 43 H 6.618756 5.166374 4.632648 5.208070 5.933088 44 H 11.474915 6.864967 4.778420 5.186551 7.124941 45 H 4.587306 6.825592 5.997916 7.008183 6.640086 46 H 4.600529 5.593211 4.470862 5.942135 3.823018 47 H 2.674482 8.950901 7.788146 9.076917 8.139942 48 H 2.673191 8.068393 6.704330 8.303115 6.075121 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964526 4.801581 0.000000 39 H 3.097203 4.633682 2.389004 0.000000 40 H 4.973715 6.199891 5.988071 4.955817 0.000000 41 H 4.461143 6.230690 4.723858 2.501634 4.297755 42 H 6.204795 6.991364 4.582098 5.345884 4.213215 43 H 6.842568 5.654550 6.600934 8.272243 9.366266 44 H 7.148833 8.296943 3.767693 4.597780 6.605416 45 H 7.951016 6.661083 7.482498 9.248836 11.197187 46 H 5.534253 4.945441 4.347632 5.924004 9.469607 47 H 9.689423 8.460510 8.859915 10.691185 13.301841 48 H 7.841370 7.199144 6.451469 8.004088 11.903507 41 42 43 44 45 41 H 0.000000 42 H 6.127474 0.000000 43 H 10.431397 7.514603 0.000000 44 H 5.501808 4.169017 9.341507 0.000000 45 H 11.600510 9.311784 2.266653 10.393314 0.000000 46 H 8.400489 8.025010 4.774348 7.656938 4.295509 47 H 13.147520 11.272940 4.702310 11.668696 2.461120 48 H 10.446428 10.258332 6.322352 9.332873 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911076048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2626. 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 3.44D-15 for 2626. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000817 -0.000003270 -0.000001968 2 9 0.000000476 -0.000002412 -0.000000061 3 9 -0.000000305 0.000001275 0.000000706 4 8 -0.000000417 0.000001409 0.000000746 5 7 0.000000000 -0.000001085 0.000003157 6 7 0.000000040 -0.000000313 -0.000001533 7 7 -0.000000238 0.000000140 0.000003993 8 7 -0.000000007 -0.000001185 0.000005470 9 7 -0.000000511 0.000002741 -0.000001217 10 6 0.000000013 -0.000000060 0.000000228 11 6 0.000000137 -0.000000432 -0.000001579 12 6 0.000000261 -0.000001361 0.000001509 13 6 -0.000000144 0.000000338 0.000000419 14 6 -0.000000057 0.000001006 -0.000002740 15 6 0.000000395 -0.000000920 -0.000001749 16 6 0.000000264 -0.000000872 0.000000076 17 6 -0.000000430 0.000001949 0.000000799 18 6 0.000000294 -0.000001149 -0.000001748 19 6 0.000000129 -0.000000604 0.000000342 20 6 -0.000000473 0.000002273 0.000000803 21 6 0.000000201 -0.000002009 0.000003831 22 6 0.000000700 -0.000002684 -0.000001880 23 6 -0.000000333 0.000000984 0.000000617 24 6 0.000000227 -0.000000322 -0.000001624 25 6 -0.000000437 0.000000086 0.000005313 26 6 0.000000439 -0.000001086 -0.000002045 27 6 -0.000000191 0.000001322 -0.000001201 28 6 0.000000189 -0.000000303 -0.000002042 29 6 -0.000000280 0.000002086 -0.000000941 30 6 -0.000000206 0.000001264 -0.000001410 31 6 -0.000000452 0.000002080 -0.000001285 32 1 0.000000445 -0.000001407 -0.000001932 33 1 0.000000173 -0.000001419 0.000001587 34 1 0.000000486 -0.000002590 0.000001050 35 1 -0.000000279 0.000002013 -0.000002393 36 1 -0.000000138 0.000001465 -0.000002664 37 1 0.000000118 0.000000656 -0.000004019 38 1 -0.000000431 0.000001529 0.000001872 39 1 -0.000000675 0.000002884 0.000000850 40 1 0.000000327 -0.000001597 0.000000134 41 1 -0.000000828 0.000003473 0.000001055 42 1 0.000000459 -0.000003136 0.000003460 43 1 0.000000944 -0.000003727 -0.000002103 44 1 -0.000000596 0.000001040 0.000006239 45 1 0.000000641 -0.000002376 -0.000002475 46 1 -0.000000400 0.000001932 -0.000000778 47 1 0.000000334 -0.000000974 -0.000002296 48 1 -0.000000681 0.000003348 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000042 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= -3.18D-11 DEPred=-2.78D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00117 0.00264 0.00342 0.00449 0.00574 Eigenvalues --- 0.00833 0.00949 0.01328 0.01504 0.01518 Eigenvalues --- 0.01608 0.01843 0.01961 0.02086 0.02103 Eigenvalues --- 0.02148 0.02153 0.02186 0.02192 0.02198 Eigenvalues --- 0.02202 0.02213 0.02223 0.02238 0.02258 Eigenvalues --- 0.02273 0.02282 0.02285 0.02312 0.02447 Eigenvalues --- 0.02497 0.02525 0.02816 0.03017 0.04079 Eigenvalues --- 0.04873 0.05181 0.05271 0.05634 0.05673 Eigenvalues --- 0.05716 0.05835 0.06711 0.07059 0.07162 Eigenvalues --- 0.07789 0.08495 0.08710 0.09223 0.12373 Eigenvalues --- 0.13936 0.14853 0.15243 0.15953 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16050 0.16104 0.16330 0.17260 Eigenvalues --- 0.17655 0.20262 0.20329 0.20442 0.22075 Eigenvalues --- 0.22439 0.22770 0.23074 0.23720 0.24101 Eigenvalues --- 0.24242 0.24422 0.24915 0.25005 0.25245 Eigenvalues --- 0.25494 0.25981 0.26474 0.26787 0.27977 Eigenvalues --- 0.28387 0.29266 0.29645 0.30678 0.31678 Eigenvalues --- 0.32485 0.33641 0.34049 0.34111 0.34561 Eigenvalues --- 0.34574 0.34613 0.34927 0.34978 0.35170 Eigenvalues --- 0.35462 0.35479 0.35551 0.35618 0.35649 Eigenvalues --- 0.35702 0.35791 0.35913 0.36203 0.36445 Eigenvalues --- 0.37138 0.39800 0.40687 0.42039 0.42561 Eigenvalues --- 0.42873 0.43416 0.44339 0.46035 0.46151 Eigenvalues --- 0.46523 0.46867 0.47382 0.47580 0.47690 Eigenvalues --- 0.48171 0.49242 0.50115 0.50440 0.52298 Eigenvalues --- 0.52890 0.53381 0.55193 0.56567 0.60500 Eigenvalues --- 0.63678 0.65774 1.30094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.97162458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73720 0.26280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 -0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 -0.00000 0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 -0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 -0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00000 -0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 -0.00000 0.00000 1.05771 D12 3.12696 -0.00000 0.00000 -0.00000 0.00000 3.12697 D13 1.96670 0.00000 0.00001 0.00000 0.00001 1.96671 D14 -2.23902 0.00000 0.00001 0.00000 0.00001 -2.23901 D15 -0.16976 0.00000 0.00001 0.00000 0.00001 -0.16975 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 -0.00000 -0.00001 -3.01911 D19 0.12976 -0.00000 -0.00000 -0.00000 -0.00001 0.12975 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 -0.00000 0.00000 -0.92971 D31 1.22383 0.00000 0.00000 -0.00000 0.00000 1.22383 D32 -3.00988 -0.00000 0.00000 -0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 -0.00000 0.00000 -2.99580 D34 -0.84226 0.00000 0.00000 -0.00000 0.00000 -0.84226 D35 1.20721 -0.00000 0.00000 -0.00000 0.00000 1.20721 D36 1.16423 -0.00000 0.00000 -0.00000 0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 -0.00000 0.00000 -2.96541 D38 -0.91594 -0.00000 0.00000 -0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10591 -0.00000 -0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86190 -0.00000 -0.00000 0.00000 -0.00000 1.86190 D64 -1.28325 -0.00000 -0.00000 -0.00000 -0.00000 -1.28325 D65 -2.25644 -0.00000 -0.00000 0.00000 -0.00000 -2.25644 D66 0.88160 -0.00000 -0.00000 -0.00000 -0.00000 0.88160 D67 -0.17299 -0.00000 -0.00000 0.00000 -0.00000 -0.17299 D68 2.96505 -0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 0.00000 -0.00000 3.14055 D74 0.00773 0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95745 -0.00000 -0.00001 -0.00000 -0.00001 -2.95746 D90 0.18420 -0.00000 -0.00001 -0.00000 -0.00001 0.18420 D91 0.19223 -0.00000 -0.00001 -0.00000 -0.00001 0.19223 D92 -2.94930 -0.00000 -0.00001 0.00000 -0.00001 -2.94930 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00346 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.345889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549781 2.613157 2 9 0 -3.555806 -0.925762 1.739889 3 9 0 -6.938356 -0.987072 -1.492546 4 8 0 -0.783354 0.307702 -1.220976 5 7 0 -2.204880 2.004746 0.785046 6 7 0 1.569471 -1.036506 0.238549 7 7 0 -1.995505 2.742853 -0.324620 8 7 0 -3.831046 3.466088 0.764885 9 7 0 8.697601 0.778809 -1.731828 10 6 0 -1.506805 -0.179105 -0.116117 11 6 0 -0.867426 -1.537319 0.291549 12 6 0 -1.388667 0.834271 1.047745 13 6 0 -2.976218 -0.397400 -0.489824 14 6 0 -0.783729 -2.490954 -0.902940 15 6 0 0.499031 -1.348836 0.899830 16 6 0 -3.934697 -0.765122 0.452720 17 6 0 -3.419995 -0.236726 -1.803083 18 6 0 2.669531 -0.932284 1.066361 19 6 0 -5.270007 -0.969412 0.152034 20 6 0 -4.751635 -0.432648 -2.158576 21 6 0 -3.307924 2.438382 1.413191 22 6 0 2.416822 -1.173174 2.389461 23 6 0 -5.651481 -0.795733 -1.169772 24 6 0 3.974361 -0.574137 0.479069 25 6 0 -2.994492 3.608085 -0.292246 26 6 0 5.158474 -0.666137 1.222931 27 6 0 4.034972 -0.132574 -0.849020 28 6 0 6.375834 -0.317021 0.660356 29 6 0 5.247855 0.217554 -1.423027 30 6 0 6.421630 0.126975 -0.666846 31 6 0 7.682348 0.488019 -1.256628 32 1 0 -1.519063 -1.968850 1.058449 33 1 0 -0.344494 1.144789 1.133284 34 1 0 -1.720149 0.407375 1.994157 35 1 0 -0.125941 -2.073316 -1.665875 36 1 0 -1.773979 -2.651243 -1.335289 37 1 0 -0.383428 -3.454995 -0.582190 38 1 0 -1.027229 1.242315 -1.341124 39 1 0 -2.694801 0.040862 -2.558931 40 1 0 -5.980316 -1.250616 0.919230 41 1 0 -5.092961 -0.308939 -3.179128 42 1 0 -3.676112 1.985255 2.323178 43 1 0 3.096202 -1.142916 3.228376 44 1 0 -3.115921 4.364873 -1.053848 45 1 0 5.135634 -1.024106 2.246385 46 1 0 3.118256 -0.065460 -1.422754 47 1 0 7.289909 -0.391425 1.238451 48 1 0 5.291602 0.561433 -2.450318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530792 4.239651 6.295573 0.000000 5 N 4.975757 3.365204 6.045180 2.987444 0.000000 6 N 2.561234 5.341792 8.682296 3.077807 4.877868 7 N 5.885718 4.489484 6.301442 2.864040 1.349073 8 N 7.045480 4.507187 5.880647 4.817413 2.186399 9 N 9.345098 12.849294 15.737177 9.506388 11.256183 10 C 3.802526 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114334 6.351532 2.387238 3.818187 12 C 3.569939 2.876329 6.369413 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826758 14 C 3.953119 4.137484 6.363076 2.816669 5.008022 15 C 1.744472 4.162498 7.821065 2.981014 4.309387 16 C 5.225810 1.351358 3.585428 3.726012 3.282511 17 C 6.219883 3.611906 3.610861 2.754474 3.633059 18 C 2.534955 6.261669 9.942963 4.323412 5.697821 19 C 6.537324 2.337022 2.342722 4.862739 4.317560 20 C 7.374198 4.107457 2.352176 4.144209 4.592577 21 C 5.820739 3.389047 5.775559 4.225173 1.341384 22 C 1.715217 6.012939 10.130349 5.046720 5.833820 23 C 7.481092 3.588159 1.340464 4.991878 4.852118 24 C 3.980968 7.643083 11.097080 5.128709 6.702782 25 C 7.009262 5.000041 6.173351 4.079730 2.086802 26 C 4.698244 8.733459 12.402020 6.498182 7.845020 27 C 4.972981 8.059249 11.025344 4.852675 6.795149 28 C 6.073532 10.008667 13.503763 7.428571 8.890151 29 C 6.290369 9.424205 12.245804 6.035266 7.975769 30 C 6.755828 10.317454 13.431758 7.228522 8.947105 31 C 8.189494 11.716398 14.696821 8.467697 10.209121 32 H 2.789254 2.387617 6.069613 3.304503 4.041603 33 H 3.266081 3.868807 7.410724 2.536899 2.078901 34 H 3.218264 2.282880 6.428940 3.350314 2.061191 35 H 4.400728 4.967905 6.900650 2.509856 5.192263 36 H 4.818381 3.950811 5.428166 3.122460 5.134172 37 H 3.891534 4.674725 7.063036 3.837431 5.915724 38 H 5.159544 4.537278 6.319377 0.973350 2.547305 39 H 6.419174 4.489492 4.494617 2.348394 3.908842 40 H 6.954873 2.580167 2.608440 5.832431 4.986913 41 H 8.326441 5.190380 2.590350 4.773606 5.422990 42 H 5.678572 2.971316 5.834100 4.872706 2.128557 43 H 2.451322 6.819968 11.090706 6.078815 6.631675 44 H 7.964989 5.999107 6.591418 4.682888 3.127576 45 H 4.423837 8.706741 12.639708 6.987899 8.074194 46 H 4.905133 7.435424 10.098995 3.924605 6.123390 47 H 6.774302 10.870441 14.500230 8.468479 9.802970 48 H 7.116544 9.901829 12.364752 6.203286 8.291440 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050954 2.253730 0.000000 9 N 7.614985 10.962674 13.054578 0.000000 10 C 3.213160 2.969872 4.411994 10.375838 0.000000 11 C 2.488391 4.469016 5.834481 10.047300 1.555552 12 C 3.592379 2.427822 3.601622 10.462404 1.547728 13 C 4.647824 3.293976 4.151092 11.798478 1.531824 14 C 2.992652 5.403295 6.895950 10.063500 2.546876 15 C 1.296412 4.946100 6.476979 8.869557 2.534520 16 C 5.515014 4.082966 4.243975 12.912432 2.561572 17 C 5.450017 3.618413 4.524848 12.160285 2.551367 18 C 1.380677 6.099510 7.854556 6.862604 4.405373 19 C 6.840354 4.972974 4.703175 14.202087 3.854631 20 C 6.787285 4.587315 4.959259 13.510429 3.842506 21 C 6.102754 2.198893 1.322927 12.521100 3.526195 22 C 2.315838 6.493854 7.949707 7.761665 4.760351 23 C 7.360943 5.157715 5.021951 14.446149 4.320736 24 C 2.460718 6.876601 8.793718 5.387720 5.527520 25 C 6.533278 1.321987 1.355548 12.115372 4.072720 26 C 3.739936 8.074376 9.904370 4.831552 6.815877 27 C 2.842287 6.701472 8.799391 4.832192 5.590223 28 C 4.878187 8.967292 10.885918 3.509129 7.921989 29 C 4.226584 7.749187 9.887687 3.508719 6.891355 30 C 5.071182 8.820891 10.877357 2.595980 7.953431 31 C 6.475106 9.980669 12.062903 1.158064 9.283660 32 H 3.328745 4.933561 5.913543 10.941458 2.140781 33 H 3.036752 2.721237 4.204782 9.492223 2.159783 34 H 3.998569 3.302576 3.914424 11.070251 2.200621 35 H 2.752495 5.337576 7.093757 9.273288 2.810084 36 H 4.032741 5.492430 6.787045 11.026173 2.769337 37 H 3.215045 6.409248 7.848698 10.085229 3.494375 38 H 3.798847 2.054861 4.152328 9.743706 1.936768 39 H 5.212546 3.575180 4.906218 11.446200 2.725263 40 H 7.583432 5.776995 5.185603 15.052837 4.715123 41 H 7.523155 5.201527 5.603436 13.908899 4.717988 42 H 6.402567 3.226334 2.155260 13.076978 3.916697 43 H 3.358764 7.324511 8.677469 7.724786 5.770809 44 H 7.266229 2.101917 2.151048 12.364417 4.910838 45 H 4.092564 8.464821 10.136964 5.635981 7.100524 46 H 2.470140 5.936588 8.096319 5.651319 4.807432 47 H 5.842888 9.924002 11.780505 3.489069 8.902927 48 H 4.861860 7.898046 10.099369 3.487736 7.226011 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839909 4.494282 17 C 3.548893 3.660676 1.395495 3.583532 4.888895 18 C 3.671031 4.426063 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853323 5.829662 20 C 4.723398 4.816133 2.436818 4.643008 6.145139 21 C 4.797949 2.527898 3.431203 6.002864 5.394392 22 C 3.914093 4.506860 6.162547 4.777026 2.434704 23 C 5.056935 5.074039 2.788912 5.161393 6.512908 24 C 4.940221 5.573965 7.020010 5.312585 3.585403 25 C 5.598251 3.473945 4.010397 6.516034 6.180357 26 C 6.159375 6.719149 8.317388 6.569555 4.720262 27 C 5.225678 5.826523 7.025378 5.365141 4.128031 28 C 7.354587 7.858945 9.422857 7.643901 5.971499 29 C 6.589083 7.108339 8.299663 6.632233 5.513671 30 C 7.537821 8.027505 9.414131 7.669844 6.301561 31 C 8.921742 9.365540 10.722731 8.981861 7.721683 32 H 1.094982 2.806173 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642763 34 H 2.721736 1.089870 2.897504 4.203613 3.034236 35 H 2.160695 4.172802 3.509397 1.090494 2.738303 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722319 38 H 3.227619 2.450272 2.685504 3.766775 3.750387 39 H 3.735665 3.917090 2.133652 3.578351 4.908650 40 H 5.159247 5.044453 3.426079 5.644754 6.480120 41 H 5.604432 5.735432 3.423563 5.339635 6.999261 42 H 4.942142 2.860751 3.752317 6.229781 5.529367 43 H 4.948824 5.364557 7.159266 5.825705 3.494257 44 H 6.457685 4.457045 4.797591 7.243222 7.037841 45 H 6.334154 6.888891 8.583807 6.863582 4.839086 46 H 4.581579 5.217781 6.174395 4.623712 3.728510 47 H 8.291671 8.766777 10.410587 8.612619 6.866391 48 H 7.060894 7.545654 8.551009 6.972883 6.151533 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767558 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402615 4.184876 6.871073 4.129570 4.804648 22 C 6.652763 7.247262 1.368387 8.008429 8.521725 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911407 7.745875 1.475047 9.258592 9.117028 25 C 4.534744 4.152861 7.385250 5.131163 4.785214 26 C 9.126268 9.106661 2.508024 10.487707 10.473746 27 C 8.100016 7.516489 2.484482 9.396011 8.888725 28 C 10.322352 10.101151 3.778898 11.675170 11.479560 29 C 9.423552 8.688063 3.763899 10.701174 10.047567 30 C 10.454797 9.913673 4.266648 11.771449 11.286288 31 C 11.808808 11.139384 5.704548 13.109993 12.500602 32 H 2.766072 3.847359 4.314957 3.986232 4.812348 33 H 4.123164 4.470967 3.661019 5.449162 5.722547 34 H 2.941938 4.209914 4.682391 4.229710 5.209678 35 H 4.550432 3.773948 4.072068 5.566400 4.932706 36 H 3.379811 2.959407 5.335497 4.154864 3.803472 37 H 4.573616 4.590052 4.289796 5.531352 5.540831 38 H 3.962455 2.850666 4.918424 5.012227 4.164725 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839271 2.167378 8.869556 3.400619 1.083205 42 H 3.336174 4.693488 7.096394 3.998053 5.204722 43 H 7.568390 8.282366 2.213757 8.915573 9.545275 44 H 5.408973 4.672101 8.125676 5.877825 5.187696 45 H 9.249606 9.498261 2.735426 10.614455 10.840277 46 H 7.331512 6.551543 2.673655 8.582542 7.912739 47 H 11.258277 11.134492 4.655109 12.620057 12.511605 48 H 9.762785 8.771995 4.633949 10.984685 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838798 0.000000 23 C 4.756412 8.826557 0.000000 24 C 7.935964 2.536606 9.768552 0.000000 25 C 2.091640 7.702877 5.217591 8.163996 0.000000 26 C 9.019652 3.022339 11.072350 1.401398 9.329286 27 C 8.102193 3.766831 9.714423 1.400883 7.982223 28 C 10.096245 4.404155 12.175172 2.421992 10.203769 29 C 9.283187 4.948125 10.949265 2.422092 8.983911 30 C 10.214371 5.202874 12.118760 2.791739 10.045985 31 C 11.476842 6.616592 13.395765 4.229655 11.165113 32 H 4.769650 4.230353 4.839220 5.697246 5.924818 33 H 3.245558 3.817827 6.101950 4.694168 3.888760 34 H 2.642639 4.446227 5.187801 5.973802 4.134747 35 H 6.321478 4.870488 5.692971 4.864238 6.511049 36 H 5.984263 5.798385 4.301782 6.375710 6.461948 37 H 6.875036 4.677480 5.930372 5.330660 7.535836 38 H 3.770729 5.622574 5.056353 5.623922 3.250714 39 H 4.679933 7.217282 3.372181 7.354278 4.237069 40 H 4.581963 8.525227 2.163095 9.987340 5.830077 41 H 5.641234 9.388979 2.141594 9.781057 5.299126 42 H 1.081186 6.863229 4.882282 8.275323 3.152559 43 H 7.558666 1.079931 9.797255 2.941659 8.489013 44 H 3.136003 8.552052 5.751030 8.775863 1.080514 45 H 9.163881 2.726652 11.317426 2.162043 9.695401 46 H 7.457050 4.031380 8.803725 2.146765 7.220711 47 H 10.970524 5.067833 13.169759 3.406303 11.140378 48 H 9.612570 5.890390 11.101025 3.406751 9.088384 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805410 6.152857 8.075668 7.531883 8.391885 33 H 5.793975 4.974023 6.893718 6.218429 7.075087 34 H 7.004475 6.441787 8.237033 7.763135 8.570189 35 H 6.184691 4.663360 7.125237 5.846773 6.979258 36 H 7.651407 6.350123 8.709227 7.585766 8.679477 37 H 6.461336 5.534612 7.555026 6.775394 7.690676 38 H 6.962721 5.268620 7.825777 6.358736 7.562019 39 H 8.745070 6.945770 9.631630 8.025415 9.311108 40 H 11.158247 10.231457 12.394073 11.563456 12.578619 41 H 11.162330 9.422296 12.094418 10.502074 11.793532 42 H 9.289259 8.602840 10.445433 9.838496 10.693823 43 H 2.915834 4.304328 4.246506 5.302456 5.276728 44 H 9.947884 8.450104 10.721569 9.342874 10.443871 45 H 1.084491 3.404089 2.133905 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400786 3.328657 0.000000 34 H 9.948922 2.561724 1.782501 0.000000 35 H 8.227837 3.061641 4.270745 4.700124 0.000000 36 H 9.964099 2.502124 4.748383 4.521421 1.777446 37 H 9.003275 2.487970 4.909417 4.831386 1.774742 38 H 8.742587 4.038741 2.568722 3.507330 3.451259 39 H 10.468102 4.301946 4.513873 4.670641 3.444755 40 H 13.943657 4.520843 6.127501 4.696107 6.452387 41 H 12.943711 5.786632 6.577094 6.217061 5.483999 42 H 12.002972 4.678392 3.636195 2.534512 6.707329 43 H 6.618757 5.166374 4.632645 5.208065 5.933089 44 H 11.474917 6.864969 4.778420 5.186551 7.124945 45 H 4.587305 6.825594 5.997908 7.008176 6.640091 46 H 4.600529 5.593209 4.470869 5.942139 3.823011 47 H 2.674482 8.950902 7.788140 9.076912 8.139945 48 H 2.673191 8.068392 6.704334 8.303118 6.075116 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964525 4.801581 0.000000 39 H 3.097199 4.633678 2.389004 0.000000 40 H 4.973719 6.199895 5.988069 4.955817 0.000000 41 H 4.461140 6.230687 4.723857 2.501634 4.297755 42 H 6.204805 6.991370 4.582101 5.345898 4.213228 43 H 6.842569 5.654551 6.600935 8.272241 9.366266 44 H 7.148839 8.296946 3.767696 4.597791 6.605415 45 H 7.951020 6.661089 7.482497 9.248834 11.197187 46 H 5.534246 4.945430 4.347641 5.924005 9.469609 47 H 9.689426 8.460513 8.859915 10.691184 13.301841 48 H 7.841366 7.199136 6.451476 8.004089 11.903509 41 42 43 44 45 41 H 0.000000 42 H 6.127493 0.000000 43 H 10.431396 7.514591 0.000000 44 H 5.501819 4.169017 9.341502 0.000000 45 H 11.600509 9.311768 2.266651 10.393306 0.000000 46 H 8.400489 8.025016 4.774349 7.656952 4.295509 47 H 13.147519 11.272926 4.702309 11.668689 2.461121 48 H 10.446428 10.258336 6.322354 9.332885 4.959564 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907710433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1314 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000776 -0.000003060 -0.000001979 2 9 0.000000537 -0.000002444 -0.000000081 3 9 -0.000000356 0.000001285 0.000000706 4 8 -0.000000325 0.000001442 0.000000727 5 7 -0.000000085 -0.000001177 0.000003289 6 7 -0.000000082 -0.000000140 -0.000001528 7 7 -0.000000100 0.000000270 0.000003986 8 7 -0.000000124 -0.000001513 0.000005276 9 7 -0.000000598 0.000002722 -0.000001186 10 6 -0.000000090 -0.000000038 0.000000242 11 6 0.000000180 -0.000000408 -0.000001525 12 6 0.000000272 -0.000001437 0.000001485 13 6 -0.000000165 0.000000351 0.000000413 14 6 -0.000000056 0.000001039 -0.000002726 15 6 0.000000559 -0.000001128 -0.000001782 16 6 0.000000242 -0.000000818 0.000000070 17 6 -0.000000381 0.000001921 0.000000824 18 6 0.000000181 -0.000001133 -0.000001828 19 6 0.000000126 -0.000000622 0.000000343 20 6 -0.000000522 0.000002285 0.000000777 21 6 0.000000235 -0.000001925 0.000003898 22 6 0.000000714 -0.000002876 -0.000001805 23 6 -0.000000264 0.000000960 0.000000633 24 6 0.000000248 -0.000000288 -0.000001626 25 6 -0.000000425 0.000000256 0.000005336 26 6 0.000000513 -0.000001154 -0.000002014 27 6 -0.000000210 0.000001397 -0.000001250 28 6 0.000000176 -0.000000362 -0.000002001 29 6 -0.000000349 0.000002134 -0.000000977 30 6 -0.000000304 0.000001235 -0.000001353 31 6 -0.000000210 0.000002138 -0.000001381 32 1 0.000000413 -0.000001425 -0.000001898 33 1 0.000000206 -0.000001422 0.000001589 34 1 0.000000495 -0.000002574 0.000001040 35 1 -0.000000290 0.000001991 -0.000002391 36 1 -0.000000136 0.000001470 -0.000002667 37 1 0.000000107 0.000000661 -0.000004023 38 1 -0.000000427 0.000001528 0.000001886 39 1 -0.000000703 0.000002907 0.000000856 40 1 0.000000327 -0.000001603 0.000000141 41 1 -0.000000824 0.000003492 0.000001048 42 1 0.000000455 -0.000003143 0.000003425 43 1 0.000000959 -0.000003748 -0.000002085 44 1 -0.000000596 0.000001029 0.000006240 45 1 0.000000645 -0.000002410 -0.000002487 46 1 -0.000000397 0.000001961 -0.000000771 47 1 0.000000347 -0.000001012 -0.000002288 48 1 -0.000000695 0.000003386 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000079 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 66 DE= 2.05D-11 DEPred=-4.35D-12 R=-4.71D+00 Trust test=-4.71D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00230 0.00285 0.00462 0.00617 Eigenvalues --- 0.00841 0.00940 0.01275 0.01502 0.01517 Eigenvalues --- 0.01616 0.01842 0.01980 0.02086 0.02103 Eigenvalues --- 0.02148 0.02153 0.02188 0.02192 0.02199 Eigenvalues --- 0.02203 0.02213 0.02222 0.02239 0.02258 Eigenvalues --- 0.02274 0.02281 0.02287 0.02311 0.02460 Eigenvalues --- 0.02506 0.02564 0.02829 0.03049 0.04078 Eigenvalues --- 0.04885 0.05222 0.05300 0.05632 0.05686 Eigenvalues --- 0.05715 0.05867 0.06691 0.07025 0.07307 Eigenvalues --- 0.07782 0.08445 0.08757 0.09230 0.12412 Eigenvalues --- 0.13977 0.15014 0.15454 0.15947 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16011 Eigenvalues --- 0.16041 0.16049 0.16105 0.16302 0.17284 Eigenvalues --- 0.17609 0.20150 0.20492 0.20930 0.22078 Eigenvalues --- 0.22448 0.22771 0.23097 0.23711 0.24049 Eigenvalues --- 0.24239 0.24378 0.24914 0.25004 0.25246 Eigenvalues --- 0.25493 0.25981 0.26464 0.26726 0.27939 Eigenvalues --- 0.28391 0.29242 0.29701 0.30856 0.31668 Eigenvalues --- 0.32580 0.33760 0.34069 0.34124 0.34558 Eigenvalues --- 0.34575 0.34614 0.34951 0.34988 0.35237 Eigenvalues --- 0.35455 0.35479 0.35538 0.35610 0.35658 Eigenvalues --- 0.35700 0.35783 0.35911 0.36215 0.36454 Eigenvalues --- 0.37033 0.39727 0.40616 0.42029 0.42554 Eigenvalues --- 0.42944 0.43425 0.44344 0.45882 0.46144 Eigenvalues --- 0.46618 0.46931 0.47319 0.47562 0.47721 Eigenvalues --- 0.48176 0.49304 0.49901 0.50302 0.52446 Eigenvalues --- 0.52888 0.53316 0.55200 0.56583 0.60534 Eigenvalues --- 0.63842 0.65668 1.30189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.08518196D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35256 0.64744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 -0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11377 0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 0.00000 -0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 -0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 -0.00000 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00001 -0.00001 -1.01977 D11 1.05771 -0.00000 -0.00000 -0.00001 -0.00001 1.05770 D12 3.12697 -0.00000 -0.00000 -0.00001 -0.00001 3.12696 D13 1.96671 -0.00000 -0.00001 -0.00001 -0.00002 1.96669 D14 -2.23901 -0.00000 -0.00001 -0.00001 -0.00002 -2.23903 D15 -0.16975 -0.00000 -0.00001 -0.00001 -0.00002 -0.16977 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00001 0.00001 -3.01910 D19 0.12975 0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00988 0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99580 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84226 -0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 -0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86190 0.00000 0.00000 -0.00000 0.00000 1.86190 D64 -1.28325 0.00000 0.00000 -0.00000 0.00000 -1.28325 D65 -2.25644 0.00000 0.00000 -0.00000 0.00000 -2.25644 D66 0.88160 -0.00000 0.00000 -0.00000 0.00000 0.88160 D67 -0.17299 0.00000 0.00000 -0.00000 0.00000 -0.17299 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 -0.00000 0.00000 0.00000 3.13893 D88 0.00710 0.00000 0.00000 -0.00000 0.00000 0.00710 D89 -2.95746 0.00000 0.00000 -0.00001 -0.00000 -2.95746 D90 0.18420 0.00000 0.00000 -0.00001 -0.00001 0.18419 D91 0.19223 0.00000 0.00000 -0.00001 -0.00001 0.19222 D92 -2.94930 0.00000 0.00000 -0.00001 -0.00001 -2.94931 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.222230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758484 -1.549777 2.613161 2 9 0 -3.555807 -0.925770 1.739887 3 9 0 -6.938352 -0.987069 -1.492554 4 8 0 -0.783351 0.307708 -1.220968 5 7 0 -2.204884 2.004746 0.785052 6 7 0 1.569472 -1.036503 0.238552 7 7 0 -1.995501 2.742859 -0.324609 8 7 0 -3.831063 3.466073 0.764872 9 7 0 8.697601 0.778800 -1.731838 10 6 0 -1.506804 -0.179102 -0.116111 11 6 0 -0.867425 -1.537316 0.291554 12 6 0 -1.388671 0.834273 1.047753 13 6 0 -2.976216 -0.397398 -0.489822 14 6 0 -0.783729 -2.490951 -0.902934 15 6 0 0.499033 -1.348832 0.899834 16 6 0 -3.934696 -0.765126 0.452718 17 6 0 -3.419991 -0.236717 -1.803082 18 6 0 2.669533 -0.932282 1.066362 19 6 0 -5.270005 -0.969416 0.152029 20 6 0 -4.751630 -0.432639 -2.158578 21 6 0 -3.307941 2.438371 1.413182 22 6 0 2.416826 -1.173173 2.389463 23 6 0 -5.651477 -0.795730 -1.169777 24 6 0 3.974363 -0.574137 0.479068 25 6 0 -2.994496 3.608083 -0.292246 26 6 0 5.158476 -0.666133 1.222930 27 6 0 4.034973 -0.132580 -0.849023 28 6 0 6.375836 -0.317019 0.660352 29 6 0 5.247856 0.217545 -1.423032 30 6 0 6.421632 0.126971 -0.666852 31 6 0 7.682348 0.488012 -1.256636 32 1 0 -1.519061 -1.968846 1.058456 33 1 0 -0.344499 1.144792 1.133296 34 1 0 -1.720156 0.407375 1.994163 35 1 0 -0.125942 -2.073313 -1.665871 36 1 0 -1.773979 -2.651240 -1.335282 37 1 0 -0.383426 -3.454992 -0.582184 38 1 0 -1.027224 1.242321 -1.341113 39 1 0 -2.694796 0.040876 -2.558926 40 1 0 -5.980315 -1.250624 0.919222 41 1 0 -5.092954 -0.308924 -3.179130 42 1 0 -3.676139 1.985237 2.323163 43 1 0 3.096208 -1.142917 3.228376 44 1 0 -3.115921 4.364872 -1.053847 45 1 0 5.135638 -1.024097 2.246385 46 1 0 3.118257 -0.065469 -1.422757 47 1 0 7.289911 -0.391421 1.238447 48 1 0 5.291603 0.561419 -2.450326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530789 4.239651 6.295574 0.000000 5 N 4.975759 3.365209 6.045177 2.987443 0.000000 6 N 2.561234 5.341792 8.682294 3.077803 4.877871 7 N 5.885716 4.489492 6.301447 2.864041 1.349073 8 N 7.045486 4.507184 5.880620 4.817405 2.186399 9 N 9.345099 12.849297 15.737172 9.506386 11.256193 10 C 3.802526 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114330 6.351533 2.387238 3.818186 12 C 3.569940 2.876331 6.369412 2.406403 1.450939 13 C 4.990438 2.363621 4.129371 2.416693 2.826756 14 C 3.953119 4.137476 6.363073 2.816671 5.008021 15 C 1.744472 4.162499 7.821067 2.981012 4.309389 16 C 5.225814 1.351358 3.585428 3.726013 3.282512 17 C 6.219886 3.611906 3.610862 2.754474 3.633054 18 C 2.534955 6.261672 9.942963 4.323408 5.697826 19 C 6.537329 2.337022 2.342722 4.862739 4.317560 20 C 7.374202 4.107457 2.352177 4.144209 4.592572 21 C 5.820747 3.389044 5.775536 4.225166 1.341384 22 C 1.715217 6.012944 10.130353 5.046716 5.833825 23 C 7.481097 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643086 11.097079 5.128705 6.702788 25 C 7.009263 5.000046 6.173343 4.079726 2.086802 26 C 4.698244 8.733463 12.402020 6.498177 7.845025 27 C 4.972981 8.059252 11.025341 4.852673 6.795159 28 C 6.073532 10.008671 13.503761 7.428566 8.890158 29 C 6.290369 9.424208 12.245799 6.035264 7.975780 30 C 6.755828 10.317458 13.431755 7.228518 8.947114 31 C 8.189494 11.716401 14.696816 8.467694 10.209131 32 H 2.789254 2.387612 6.069617 3.304503 4.041602 33 H 3.266080 3.868809 7.410723 2.536899 2.078901 34 H 3.218270 2.282881 6.428938 3.350314 2.061191 35 H 4.400728 4.967898 6.900644 2.509858 5.192263 36 H 4.818381 3.950800 5.428163 3.122465 5.134171 37 H 3.891533 4.674716 7.063035 3.837433 5.915724 38 H 5.159540 4.537280 6.319379 0.973350 2.547304 39 H 6.419175 4.489492 4.494617 2.348395 3.908835 40 H 6.954879 2.580167 2.608440 5.832431 4.986915 41 H 8.326444 5.190380 2.590350 4.773606 5.422984 42 H 5.678583 2.971305 5.834066 4.872698 2.128557 43 H 2.451322 6.819974 11.090711 6.078811 6.631682 44 H 7.964989 5.999112 6.591412 4.682883 3.127576 45 H 4.423837 8.706745 12.639710 6.987894 8.074197 46 H 4.905133 7.435426 10.098990 3.924604 6.123401 47 H 6.774302 10.870445 14.500229 8.468474 9.802976 48 H 7.116545 9.901831 12.364746 6.203285 8.291452 6 7 8 9 10 6 N 0.000000 7 N 5.225874 0.000000 8 N 7.050956 2.253730 0.000000 9 N 7.614985 10.962676 13.054595 0.000000 10 C 3.213159 2.969874 4.411986 10.375839 0.000000 11 C 2.488390 4.469017 5.834474 10.047300 1.555552 12 C 3.592383 2.427822 3.601621 10.462413 1.547728 13 C 4.647823 3.293981 4.151076 11.798476 1.531824 14 C 2.992652 5.403298 6.895939 10.063497 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515013 4.082973 4.243964 12.912433 2.561572 17 C 5.450015 3.618415 4.524823 12.160279 2.551367 18 C 1.380677 6.099509 7.854565 6.862604 4.405373 19 C 6.840353 4.972981 4.703158 14.202086 3.854631 20 C 6.787283 4.587317 4.959230 13.510422 3.842506 21 C 6.102758 2.198893 1.322927 12.521118 3.526187 22 C 2.315838 6.493853 7.949719 7.761666 4.760352 23 C 7.360942 5.157720 5.021926 14.446145 4.320736 24 C 2.460718 6.876601 8.793729 5.387720 5.527521 25 C 6.533278 1.321987 1.355548 12.115379 4.072716 26 C 3.739937 8.074373 9.904381 4.831552 6.815877 27 C 2.842286 6.701476 8.799403 4.832192 5.590225 28 C 4.878187 8.967290 10.885931 3.509129 7.921990 29 C 4.226583 7.749191 9.887701 3.508719 6.891357 30 C 5.071181 8.820891 10.877371 2.595980 7.953432 31 C 6.475106 9.980670 12.062918 1.158064 9.283661 32 H 3.328745 4.933562 5.913535 10.941457 2.140781 33 H 3.036757 2.721234 4.204785 9.492234 2.159784 34 H 3.998575 3.302576 3.914425 11.070262 2.200621 35 H 2.752495 5.337579 7.093746 9.273285 2.810083 36 H 4.032740 5.492435 6.787030 11.026170 2.769337 37 H 3.215044 6.409250 7.848688 10.085225 3.494375 38 H 3.798843 2.054862 4.152321 9.743703 1.936768 39 H 5.212544 3.575179 4.906192 11.446193 2.725264 40 H 7.583432 5.777003 5.185590 15.052838 4.715123 41 H 7.523153 5.201527 5.603403 13.908890 4.717988 42 H 6.402573 3.226334 2.155260 13.077001 3.916687 43 H 3.358764 7.324511 8.677484 7.724787 5.770810 44 H 7.266226 2.101917 2.151048 12.364421 4.910836 45 H 4.092565 8.464816 10.136974 5.635981 7.100523 46 H 2.470139 5.936595 8.096330 5.651319 4.807434 47 H 5.842889 9.923998 11.780518 3.489069 8.902927 48 H 4.861859 7.898053 10.099384 3.487737 7.226012 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839903 4.494282 17 C 3.548895 3.660675 1.395495 3.583534 4.888896 18 C 3.671030 4.426069 5.880671 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853317 5.829663 20 C 4.723400 4.816131 2.436818 4.643009 6.145141 21 C 4.797943 2.527898 3.431188 6.002854 5.394394 22 C 3.914093 4.506865 6.162549 4.777025 2.434704 23 C 5.056936 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573972 7.020009 5.312584 3.585403 25 C 5.598248 3.473944 4.010392 6.516030 6.180356 26 C 6.159375 6.719155 8.317388 6.569555 4.720263 27 C 5.225677 5.826532 7.025377 5.365138 4.128031 28 C 7.354587 7.858951 9.422857 7.643900 5.971499 29 C 6.589082 7.108349 8.299662 6.632230 5.513671 30 C 7.537820 8.027514 9.414129 7.669842 6.301561 31 C 8.921741 9.365549 10.722730 8.981859 7.721683 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034241 35 H 2.160695 4.172804 3.509393 1.090494 2.738303 36 H 2.170084 4.239825 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735668 3.917088 2.133652 3.578357 4.908651 40 H 5.159245 5.044454 3.426079 5.644747 6.480121 41 H 5.604435 5.735429 3.423563 5.339638 6.999262 42 H 4.942134 2.860751 3.752296 6.229767 5.529371 43 H 4.948824 5.364563 7.159269 5.825704 3.494257 44 H 6.457683 4.457044 4.797588 7.243218 7.037839 45 H 6.334155 6.888894 8.583807 6.863583 4.839086 46 H 4.581577 5.217792 6.174394 4.623708 3.728509 47 H 8.291671 8.766783 10.410587 8.612619 6.866391 48 H 7.060893 7.545665 8.551007 6.972879 6.151532 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767557 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402602 4.184854 6.871084 4.129553 4.804623 22 C 6.652767 7.247263 1.368387 8.008433 8.521727 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745872 1.475047 9.258593 9.117026 25 C 4.534743 4.152849 7.385252 5.131161 4.785201 26 C 9.126270 9.106659 2.508024 10.487708 10.473744 27 C 8.100016 7.516486 2.484482 9.396010 8.888721 28 C 10.322353 10.101147 3.778898 11.675171 11.479557 29 C 9.423552 8.688058 3.763899 10.701172 10.047561 30 C 10.454797 9.913668 4.266649 11.771448 11.286283 31 C 11.808808 11.139379 5.704548 13.109992 12.500597 32 H 2.766072 3.847363 4.314957 3.986233 4.812353 33 H 4.123165 4.470965 3.661025 5.449162 5.722546 34 H 2.941938 4.209913 4.682400 4.229709 5.209676 35 H 4.550426 3.773946 4.072067 5.566393 4.932703 36 H 3.379803 2.959411 5.335496 4.154855 3.803474 37 H 4.573611 4.590055 4.289794 5.531348 5.540833 38 H 3.962457 2.850667 4.918419 5.012229 4.164726 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336152 4.693462 7.096409 3.998025 5.204691 43 H 7.568396 8.282368 2.213758 8.915578 9.545278 44 H 5.408975 4.672091 8.125676 5.877826 5.187686 45 H 9.249608 9.498259 2.735426 10.614458 10.840276 46 H 7.331512 6.551538 2.673655 8.582541 7.912734 47 H 11.258278 11.134489 4.655109 12.620059 12.511602 48 H 9.762784 8.771990 4.633949 10.984683 10.096524 21 22 23 24 25 21 C 0.000000 22 C 6.838811 0.000000 23 C 4.756390 8.826560 0.000000 24 C 7.935977 2.536607 9.768551 0.000000 25 C 2.091640 7.702881 5.217583 8.163999 0.000000 26 C 9.019666 3.022339 11.072350 1.401398 9.329289 27 C 8.102206 3.766832 9.714420 1.400883 7.982229 28 C 10.096260 4.404155 12.175171 2.421991 10.203773 29 C 9.283202 4.948126 10.949261 2.422092 8.983918 30 C 10.214387 5.202874 12.118756 2.791739 10.045990 31 C 11.476859 6.616593 13.395762 4.229655 11.165119 32 H 4.769642 4.230353 4.839224 5.697246 5.924816 33 H 3.245562 3.817831 6.101949 4.694177 3.888760 34 H 2.642640 4.446236 5.187800 5.973812 4.134748 35 H 6.321469 4.870488 5.692966 4.864237 6.511045 36 H 5.984249 5.798384 4.301779 6.375709 6.461943 37 H 6.875027 4.677477 5.930371 5.330658 7.535832 38 H 3.770723 5.622570 5.056355 5.623918 3.250709 39 H 4.679912 7.217282 3.372181 7.354274 4.237054 40 H 4.581950 8.525233 2.163095 9.987342 5.830078 41 H 5.641208 9.388980 2.141594 9.781053 5.299110 42 H 1.081186 6.863248 4.882250 8.275341 3.152559 43 H 7.558683 1.079931 9.797259 2.941660 8.489020 44 H 3.136003 8.552054 5.751025 8.775863 1.080514 45 H 9.163893 2.726652 11.317427 2.162043 9.695401 46 H 7.457063 4.031381 8.803721 2.146765 7.220719 47 H 10.970539 5.067833 13.169759 3.406303 11.140380 48 H 9.612585 5.890391 11.101020 3.406751 9.088393 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805411 6.152856 8.075668 7.531883 8.391885 33 H 5.793981 4.974036 6.893726 6.218443 7.075098 34 H 7.004484 6.441798 8.237043 7.763147 8.570200 35 H 6.184691 4.663357 7.125237 5.846769 6.979256 36 H 7.651407 6.350120 8.709226 7.585763 8.679475 37 H 6.461335 5.534607 7.555024 6.775389 7.690672 38 H 6.962715 5.268618 7.825771 6.358734 7.562016 39 H 8.745066 6.945765 9.631626 8.025409 9.311102 40 H 11.158250 10.231457 12.394075 11.563455 12.578620 41 H 11.162327 9.422290 12.094413 10.502066 11.793525 42 H 9.289279 8.602857 10.445454 9.838516 10.693844 43 H 2.915834 4.304329 4.246506 5.302457 5.276729 44 H 9.947883 8.450107 10.721568 9.342878 10.443873 45 H 1.084491 3.404089 2.133905 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400798 3.328655 0.000000 34 H 9.948934 2.561721 1.782501 0.000000 35 H 8.227835 3.061641 4.270749 4.700125 0.000000 36 H 9.964097 2.502124 4.748384 4.521419 1.777446 37 H 9.003271 2.487970 4.909419 4.831386 1.774742 38 H 8.742583 4.038741 2.568720 3.507329 3.451261 39 H 10.468096 4.301952 4.513871 4.670639 3.444758 40 H 13.943658 4.520843 6.127502 4.696107 6.452380 41 H 12.943703 5.786638 6.577092 6.217058 5.483997 42 H 12.002994 4.678380 3.636201 2.534513 6.707318 43 H 6.618758 5.166374 4.632649 5.208075 5.933089 44 H 11.474920 6.864967 4.778419 5.186551 7.124940 45 H 4.587305 6.825595 5.997911 7.008183 6.640092 46 H 4.600529 5.593208 4.470885 5.942151 3.823005 47 H 2.674482 8.950903 7.788146 9.076921 8.139945 48 H 2.673191 8.068391 6.704350 8.303130 6.075111 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964530 4.801582 0.000000 39 H 3.097208 4.633684 2.389004 0.000000 40 H 4.973709 6.199889 5.988072 4.955817 0.000000 41 H 4.461145 6.230692 4.723857 2.501634 4.297755 42 H 6.204785 6.991358 4.582095 5.345874 4.213203 43 H 6.842568 5.654548 6.600931 8.272241 9.366273 44 H 7.148835 8.296943 3.767692 4.597777 6.605419 45 H 7.951021 6.661090 7.482490 9.248832 11.197191 46 H 5.534242 4.945423 4.347642 5.924000 9.469608 47 H 9.689426 8.460513 8.859909 10.691179 13.301844 48 H 7.841361 7.199129 6.451476 8.004082 11.903507 41 42 43 44 45 41 H 0.000000 42 H 6.127460 0.000000 43 H 10.431397 7.514615 0.000000 44 H 5.501805 4.169017 9.341506 0.000000 45 H 11.600508 9.311788 2.266649 10.393303 0.000000 46 H 8.400482 8.025031 4.774350 7.656957 4.295509 47 H 13.147515 11.272948 4.702309 11.668688 2.461120 48 H 10.446419 10.258354 6.322355 9.332891 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5910367666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000751 -0.000003183 -0.000001982 2 9 0.000000490 -0.000002409 -0.000000111 3 9 -0.000000297 0.000001283 0.000000718 4 8 -0.000000378 0.000001417 0.000000672 5 7 0.000000064 -0.000001146 0.000002904 6 7 0.000000353 -0.000000212 -0.000001544 7 7 -0.000000352 0.000000178 0.000003938 8 7 -0.000000099 -0.000001086 0.000005287 9 7 -0.000000431 0.000002776 -0.000001257 10 6 0.000000093 -0.000000006 0.000000323 11 6 0.000000158 -0.000000423 -0.000001563 12 6 0.000000213 -0.000001356 0.000001507 13 6 -0.000000112 0.000000376 0.000000411 14 6 -0.000000059 0.000000984 -0.000002745 15 6 0.000000170 -0.000001078 -0.000001609 16 6 0.000000177 -0.000000890 0.000000324 17 6 -0.000000531 0.000001948 0.000000621 18 6 0.000000479 -0.000001101 -0.000001666 19 6 0.000000063 -0.000000593 0.000000230 20 6 -0.000000535 0.000002249 0.000000851 21 6 0.000000259 -0.000002048 0.000004061 22 6 0.000000757 -0.000002708 -0.000002117 23 6 -0.000000216 0.000000981 0.000000607 24 6 0.000000101 -0.000000329 -0.000001643 25 6 -0.000000279 0.000000020 0.000005385 26 6 0.000000228 -0.000001123 -0.000002111 27 6 -0.000000245 0.000001262 -0.000000983 28 6 0.000000212 -0.000000351 -0.000001912 29 6 -0.000000426 0.000002104 -0.000001003 30 6 -0.000000065 0.000001305 -0.000001457 31 6 -0.000000508 0.000002048 -0.000001258 32 1 0.000000424 -0.000001431 -0.000001918 33 1 0.000000199 -0.000001425 0.000001599 34 1 0.000000472 -0.000002622 0.000001049 35 1 -0.000000264 0.000002026 -0.000002413 36 1 -0.000000154 0.000001470 -0.000002667 37 1 0.000000117 0.000000668 -0.000004017 38 1 -0.000000438 0.000001547 0.000001908 39 1 -0.000000657 0.000002887 0.000000860 40 1 0.000000350 -0.000001593 0.000000152 41 1 -0.000000805 0.000003474 0.000001078 42 1 0.000000409 -0.000003158 0.000003548 43 1 0.000000914 -0.000003723 -0.000002137 44 1 -0.000000606 0.000001021 0.000006266 45 1 0.000000670 -0.000002378 -0.000002501 46 1 -0.000000351 0.000001954 -0.000000792 47 1 0.000000362 -0.000000984 -0.000002287 48 1 -0.000000677 0.000003375 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000036 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 67 DE= -5.00D-12 DEPred=-1.22D-11 R= 4.09D-01 Trust test= 4.09D-01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00252 0.00356 0.00459 0.00575 Eigenvalues --- 0.00831 0.00945 0.01308 0.01503 0.01515 Eigenvalues --- 0.01613 0.01842 0.01969 0.02087 0.02103 Eigenvalues --- 0.02148 0.02153 0.02187 0.02192 0.02197 Eigenvalues --- 0.02202 0.02213 0.02222 0.02238 0.02257 Eigenvalues --- 0.02273 0.02281 0.02285 0.02311 0.02478 Eigenvalues --- 0.02490 0.02514 0.02820 0.03030 0.04081 Eigenvalues --- 0.04871 0.05189 0.05273 0.05634 0.05674 Eigenvalues --- 0.05720 0.05833 0.06703 0.07058 0.07146 Eigenvalues --- 0.07754 0.08495 0.08683 0.09220 0.12357 Eigenvalues --- 0.13860 0.14771 0.15298 0.15952 0.15990 Eigenvalues --- 0.16000 0.16002 0.16002 0.16009 0.16010 Eigenvalues --- 0.16033 0.16047 0.16103 0.16310 0.17265 Eigenvalues --- 0.17681 0.19911 0.20336 0.20477 0.22084 Eigenvalues --- 0.22449 0.22775 0.23074 0.23734 0.24066 Eigenvalues --- 0.24233 0.24421 0.24916 0.25005 0.25240 Eigenvalues --- 0.25541 0.25982 0.26469 0.26829 0.27960 Eigenvalues --- 0.28235 0.29251 0.29645 0.30817 0.31596 Eigenvalues --- 0.32540 0.33656 0.34079 0.34130 0.34559 Eigenvalues --- 0.34574 0.34614 0.34937 0.34971 0.35274 Eigenvalues --- 0.35456 0.35479 0.35544 0.35618 0.35653 Eigenvalues --- 0.35702 0.35799 0.35919 0.36203 0.36470 Eigenvalues --- 0.37129 0.39740 0.40842 0.42023 0.42471 Eigenvalues --- 0.42804 0.43363 0.44355 0.45974 0.46122 Eigenvalues --- 0.46542 0.46814 0.47341 0.47573 0.47683 Eigenvalues --- 0.48193 0.49364 0.50000 0.50378 0.52323 Eigenvalues --- 0.52887 0.53360 0.55194 0.56569 0.60406 Eigenvalues --- 0.63745 0.65795 1.30051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.54816701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32743530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02898 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00002 0.00002 1.96671 D14 -2.23903 0.00000 0.00000 0.00002 0.00002 -2.23901 D15 -0.16977 0.00000 0.00000 0.00002 0.00002 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00989 -0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99580 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96541 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86190 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 0.00000 -0.00000 -0.00000 -1.28325 D65 -2.25644 -0.00000 0.00000 -0.00000 -0.00000 -2.25644 D66 0.88160 0.00000 0.00000 -0.00000 -0.00000 0.88160 D67 -0.17299 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95746 -0.00000 0.00000 -0.00000 -0.00000 -2.95747 D90 0.18419 -0.00000 0.00000 -0.00000 -0.00000 0.18419 D91 0.19222 -0.00000 0.00000 -0.00000 -0.00000 0.19222 D92 -2.94931 0.00000 0.00000 -0.00000 -0.00000 -2.94931 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.426956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549778 2.613157 2 9 0 -3.555806 -0.925765 1.739887 3 9 0 -6.938355 -0.987074 -1.492549 4 8 0 -0.783354 0.307706 -1.220974 5 7 0 -2.204883 2.004745 0.785049 6 7 0 1.569472 -1.036504 0.238549 7 7 0 -1.995508 2.742854 -0.324615 8 7 0 -3.831049 3.466087 0.764890 9 7 0 8.697603 0.778802 -1.731831 10 6 0 -1.506805 -0.179103 -0.116116 11 6 0 -0.867425 -1.537318 0.291547 12 6 0 -1.388669 0.834271 1.047747 13 6 0 -2.976218 -0.397399 -0.489824 14 6 0 -0.783727 -2.490951 -0.902942 15 6 0 0.499031 -1.348834 0.899829 16 6 0 -3.934697 -0.765124 0.452718 17 6 0 -3.419995 -0.236723 -1.803084 18 6 0 2.669532 -0.932283 1.066361 19 6 0 -5.270006 -0.969414 0.152032 20 6 0 -4.751634 -0.432647 -2.158578 21 6 0 -3.307927 2.438380 1.413195 22 6 0 2.416822 -1.173172 2.389461 23 6 0 -5.651480 -0.795733 -1.169774 24 6 0 3.974362 -0.574137 0.479069 25 6 0 -2.994495 3.608086 -0.292240 26 6 0 5.158473 -0.666128 1.222934 27 6 0 4.034974 -0.132586 -0.849024 28 6 0 6.375834 -0.317013 0.660358 29 6 0 5.247858 0.217540 -1.423031 30 6 0 6.421632 0.126971 -0.666848 31 6 0 7.682349 0.488014 -1.256630 32 1 0 -1.519062 -1.968850 1.058447 33 1 0 -0.344496 1.144790 1.133288 34 1 0 -1.720152 0.407373 1.994158 35 1 0 -0.125941 -2.073310 -1.665878 36 1 0 -1.773977 -2.651241 -1.335291 37 1 0 -0.383423 -3.454991 -0.582194 38 1 0 -1.027230 1.242319 -1.341120 39 1 0 -2.694801 0.040866 -2.558930 40 1 0 -5.980316 -1.250620 0.919227 41 1 0 -5.092960 -0.308936 -3.179129 42 1 0 -3.676116 1.985251 2.323181 43 1 0 3.096202 -1.142915 3.228376 44 1 0 -3.115924 4.364875 -1.053841 45 1 0 5.135633 -1.024087 2.246391 46 1 0 3.118260 -0.065479 -1.422760 47 1 0 7.289908 -0.391410 1.238456 48 1 0 5.291606 0.561410 -2.450326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530790 4.239651 6.295574 0.000000 5 N 4.975754 3.365204 6.045179 2.987443 0.000000 6 N 2.561234 5.341793 8.682296 3.077808 4.877870 7 N 5.885715 4.489484 6.301442 2.864039 1.349073 8 N 7.045478 4.507187 5.880648 4.817413 2.186399 9 N 9.345099 12.849296 15.737178 9.506390 11.256190 10 C 3.802525 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114334 6.351532 2.387238 3.818186 12 C 3.569936 2.876329 6.369413 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953120 4.137484 6.363076 2.816670 5.008022 15 C 1.744473 4.162498 7.821065 2.981014 4.309387 16 C 5.225809 1.351358 3.585428 3.726013 3.282510 17 C 6.219883 3.611907 3.610861 2.754474 3.633058 18 C 2.534955 6.261670 9.942963 4.323413 5.697823 19 C 6.537324 2.337022 2.342722 4.862739 4.317559 20 C 7.374197 4.107457 2.352176 4.144209 4.592577 21 C 5.820737 3.389048 5.775560 4.225173 1.341384 22 C 1.715217 6.012940 10.130349 5.046719 5.833820 23 C 7.481092 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643085 11.097081 5.128710 6.702785 25 C 7.009259 5.000042 6.173352 4.079730 2.086802 26 C 4.698244 8.733460 12.402021 6.498181 7.845019 27 C 4.972981 8.059252 11.025345 4.852679 6.795160 28 C 6.073532 10.008668 13.503763 7.428570 8.890152 29 C 6.290369 9.424208 12.245804 6.035269 7.975780 30 C 6.755828 10.317456 13.431759 7.228523 8.947111 31 C 8.189494 11.716400 14.696821 8.467698 10.209128 32 H 2.789254 2.387616 6.069613 3.304503 4.041603 33 H 3.266078 3.868807 7.410724 2.536899 2.078901 34 H 3.218262 2.282879 6.428939 3.350314 2.061191 35 H 4.400730 4.967904 6.900648 2.509855 5.192262 36 H 4.818381 3.950811 5.428166 3.122462 5.134173 37 H 3.891535 4.674726 7.063038 3.837431 5.915724 38 H 5.159542 4.537278 6.319377 0.973350 2.547304 39 H 6.419173 4.489492 4.494617 2.348395 3.908841 40 H 6.954873 2.580167 2.608440 5.832431 4.986913 41 H 8.326440 5.190380 2.590350 4.773606 5.422990 42 H 5.678570 2.971317 5.834100 4.872706 2.128557 43 H 2.451322 6.819968 11.090706 6.078814 6.631675 44 H 7.964986 5.999107 6.591419 4.682888 3.127575 45 H 4.423837 8.706740 12.639709 6.987897 8.074188 46 H 4.905133 7.435428 10.098996 3.924611 6.123406 47 H 6.774302 10.870441 14.500230 8.468478 9.802968 48 H 7.116545 9.901833 12.364753 6.203291 8.291455 6 7 8 9 10 6 N 0.000000 7 N 5.225877 0.000000 8 N 7.050956 2.253730 0.000000 9 N 7.614984 10.962681 13.054586 0.000000 10 C 3.213160 2.969872 4.411994 10.375840 0.000000 11 C 2.488391 4.469015 5.834482 10.047299 1.555552 12 C 3.592381 2.427822 3.601622 10.462409 1.547728 13 C 4.647825 3.293975 4.151092 11.798479 1.531824 14 C 2.992651 5.403294 6.895950 10.063496 2.546876 15 C 1.296412 4.946100 6.476979 8.869557 2.534520 16 C 5.515014 4.082965 4.243976 12.912434 2.561572 17 C 5.450017 3.618413 4.524849 12.160285 2.551367 18 C 1.380677 6.099512 7.854558 6.862604 4.405374 19 C 6.840354 4.972973 4.703176 14.202088 3.854631 20 C 6.787285 4.587314 4.959260 13.510429 3.842506 21 C 6.102756 2.198893 1.322927 12.521107 3.526195 22 C 2.315838 6.493854 7.949707 7.761666 4.760351 23 C 7.360943 5.157715 5.021952 14.446150 4.320736 24 C 2.460718 6.876605 8.793722 5.387720 5.527521 25 C 6.533280 1.321987 1.355548 12.115379 4.072720 26 C 3.739937 8.074374 9.904368 4.831552 6.815877 27 C 2.842286 6.701483 8.799402 4.832192 5.590226 28 C 4.878187 8.967292 10.885918 3.509130 7.921990 29 C 4.226583 7.749199 9.887699 3.508719 6.891358 30 C 5.071181 8.820897 10.877363 2.595980 7.953433 31 C 6.475105 9.980676 12.062910 1.158064 9.283661 32 H 3.328745 4.933560 5.913543 10.941457 2.140781 33 H 3.036754 2.721237 4.204781 9.492229 2.159784 34 H 3.998571 3.302576 3.914424 11.070256 2.200621 35 H 2.752496 5.337575 7.093756 9.273285 2.810083 36 H 4.032740 5.492431 6.787047 11.026170 2.769338 37 H 3.215042 6.409247 7.848699 10.085222 3.494375 38 H 3.798848 2.054861 4.152328 9.743709 1.936767 39 H 5.212546 3.575180 4.906219 11.446200 2.725264 40 H 7.583433 5.776995 5.185604 15.052838 4.715123 41 H 7.523155 5.201526 5.603437 13.908898 4.717988 42 H 6.402569 3.226334 2.155260 13.076985 3.916697 43 H 3.358764 7.324511 8.677469 7.724787 5.770809 44 H 7.266231 2.101917 2.151048 12.364425 4.910838 45 H 4.092565 8.464815 10.136956 5.635981 7.100522 46 H 2.470138 5.936605 8.096336 5.651319 4.807437 47 H 5.842889 9.923999 11.780502 3.489069 8.902926 48 H 4.861858 7.898062 10.099386 3.487736 7.226015 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839909 4.494282 17 C 3.548893 3.660676 1.395495 3.583532 4.888895 18 C 3.671031 4.426065 5.880672 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853323 5.829662 20 C 4.723398 4.816133 2.436818 4.643008 6.145139 21 C 4.797949 2.527898 3.431203 6.002864 5.394392 22 C 3.914093 4.506860 6.162547 4.777026 2.434704 23 C 5.056935 5.074039 2.788912 5.161393 6.512908 24 C 4.940221 5.573968 7.020011 5.312584 3.585403 25 C 5.598251 3.473945 4.010397 6.516035 6.180357 26 C 6.159375 6.719149 8.317388 6.569557 4.720263 27 C 5.225676 5.826531 7.025380 5.365135 4.128031 28 C 7.354588 7.858946 9.422858 7.643901 5.971499 29 C 6.589081 7.108347 8.299665 6.632227 5.513670 30 C 7.537820 8.027510 9.414132 7.669841 6.301561 31 C 8.921741 9.365544 10.722733 8.981858 7.721682 32 H 1.094982 2.806172 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642764 34 H 2.721736 1.089870 2.897504 4.203613 3.034237 35 H 2.160695 4.172802 3.509396 1.090494 2.738304 36 H 2.170084 4.239827 2.690725 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722318 38 H 3.227619 2.450272 2.685504 3.766775 3.750386 39 H 3.735665 3.917090 2.133652 3.578351 4.908650 40 H 5.159247 5.044453 3.426079 5.644754 6.480120 41 H 5.604432 5.735432 3.423563 5.339635 6.999261 42 H 4.942143 2.860752 3.752317 6.229781 5.529368 43 H 4.948824 5.364558 7.159266 5.825705 3.494257 44 H 6.457685 4.457045 4.797592 7.243222 7.037841 45 H 6.334155 6.888886 8.583806 6.863586 4.839087 46 H 4.581576 5.217793 6.174398 4.623703 3.728508 47 H 8.291672 8.766776 10.410587 8.612621 6.866391 48 H 7.060892 7.545664 8.551011 6.972875 6.151532 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767559 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402616 4.184876 6.871075 4.129570 4.804648 22 C 6.652764 7.247262 1.368387 8.008429 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911408 7.745875 1.475047 9.258593 9.117029 25 C 4.534744 4.152862 7.385252 5.131164 4.785215 26 C 9.126268 9.106662 2.508024 10.487707 10.473746 27 C 8.100018 7.516491 2.484482 9.396013 8.888726 28 C 10.322352 10.101151 3.778898 11.675171 11.479560 29 C 9.423554 8.688064 3.763899 10.701175 10.047567 30 C 10.454798 9.913674 4.266649 11.771450 11.286288 31 C 11.808809 11.139385 5.704548 13.109994 12.500603 32 H 2.766072 3.847359 4.314957 3.986232 4.812348 33 H 4.123164 4.470967 3.661021 5.449162 5.722547 34 H 2.941937 4.209914 4.682393 4.229709 5.209677 35 H 4.550431 3.773946 4.072069 5.566398 4.932704 36 H 3.379811 2.959409 5.335496 4.154863 3.803473 37 H 4.573617 4.590053 4.289793 5.531354 5.540832 38 H 3.962454 2.850667 4.918425 5.012227 4.164725 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839271 2.167378 8.869556 3.400619 1.083205 42 H 3.336174 4.693488 7.096396 3.998053 5.204722 43 H 7.568391 8.282366 2.213757 8.915573 9.545276 44 H 5.408974 4.672102 8.125678 5.877826 5.187698 45 H 9.249605 9.498261 2.735426 10.614455 10.840277 46 H 7.331515 6.551545 2.673655 8.582545 7.912741 47 H 11.258276 11.134492 4.655109 12.620057 12.511605 48 H 9.762788 8.771997 4.633949 10.984687 10.096531 21 22 23 24 25 21 C 0.000000 22 C 6.838798 0.000000 23 C 4.756413 8.826557 0.000000 24 C 7.935968 2.536607 9.768553 0.000000 25 C 2.091640 7.702876 5.217592 8.163999 0.000000 26 C 9.019651 3.022339 11.072350 1.401398 9.329284 27 C 8.102203 3.766832 9.714424 1.400883 7.982235 28 C 10.096245 4.404155 12.175173 2.421992 10.203769 29 C 9.283198 4.948125 10.949266 2.422092 8.983923 30 C 10.214377 5.202874 12.118760 2.791739 10.045991 31 C 11.476849 6.616593 13.395766 4.229655 11.165120 32 H 4.769650 4.230353 4.839220 5.697246 5.924818 33 H 3.245558 3.817827 6.101950 4.694172 3.888759 34 H 2.642639 4.446227 5.187801 5.973805 4.134747 35 H 6.321477 4.870490 5.692970 4.864237 6.511048 36 H 5.984264 5.798384 4.301783 6.375709 6.461950 37 H 6.875036 4.677478 5.930373 5.330656 7.535836 38 H 3.770729 5.622573 5.056353 5.623924 3.250713 39 H 4.679934 7.217282 3.372181 7.354278 4.237070 40 H 4.581964 8.525228 2.163095 9.987341 5.830078 41 H 5.641235 9.388979 2.141594 9.781057 5.299127 42 H 1.081186 6.863230 4.882282 8.275327 3.152559 43 H 7.558666 1.079931 9.797255 2.941660 8.489013 44 H 3.136003 8.552051 5.751031 8.775866 1.080514 45 H 9.163874 2.726651 11.317426 2.162043 9.695393 46 H 7.457065 4.031381 8.803727 2.146765 7.220729 47 H 10.970522 5.067833 13.169760 3.406303 11.140374 48 H 9.612585 5.890391 11.101027 3.406751 9.088402 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805411 6.152856 8.075668 7.531882 8.391885 33 H 5.793974 4.974034 6.893719 6.218439 7.075093 34 H 7.004475 6.441794 8.237034 7.763142 8.570194 35 H 6.184693 4.663355 7.125239 5.846767 6.979256 36 H 7.651409 6.350118 8.709228 7.585761 8.679475 37 H 6.461336 5.534601 7.555024 6.775383 7.690669 38 H 6.962720 5.268627 7.825777 6.358742 7.562023 39 H 8.745070 6.945771 9.631630 8.025416 9.311108 40 H 11.158247 10.231458 12.394073 11.563457 12.578621 41 H 11.162330 9.422296 12.094418 10.502074 11.793532 42 H 9.289258 8.602850 10.445434 9.838507 10.693829 43 H 2.915834 4.304329 4.246506 5.302457 5.276729 44 H 9.947881 8.450115 10.721568 9.342887 10.443877 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400792 3.328657 0.000000 34 H 9.948927 2.561723 1.782501 0.000000 35 H 8.227834 3.061641 4.270745 4.700124 0.000000 36 H 9.964096 2.502124 4.748384 4.521421 1.777446 37 H 9.003268 2.487970 4.909417 4.831386 1.774742 38 H 8.742590 4.038741 2.568722 3.507330 3.451258 39 H 10.468102 4.301946 4.513874 4.670641 3.444753 40 H 13.943658 4.520843 6.127501 4.696106 6.452386 41 H 12.943711 5.786632 6.577094 6.217060 5.483997 42 H 12.002979 4.678392 3.636194 2.534512 6.707329 43 H 6.618758 5.166374 4.632645 5.208066 5.933091 44 H 11.474924 6.864969 4.778420 5.186551 7.124944 45 H 4.587305 6.825595 5.997903 7.008172 6.640096 46 H 4.600529 5.593207 4.470885 5.942150 3.823000 47 H 2.674482 8.950903 7.788138 9.076911 8.139948 48 H 2.673190 8.068390 6.704348 8.303127 6.075107 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964527 4.801581 0.000000 39 H 3.097200 4.633678 2.389005 0.000000 40 H 4.973718 6.199897 5.988069 4.955817 0.000000 41 H 4.461141 6.230688 4.723857 2.501634 4.297755 42 H 6.204806 6.991371 4.582101 5.345898 4.213228 43 H 6.842569 5.654549 6.600934 8.272241 9.366266 44 H 7.148841 8.296947 3.767696 4.597792 6.605416 45 H 7.951024 6.661094 7.482494 9.248834 11.197187 46 H 5.534238 4.945414 4.347653 5.924007 9.469611 47 H 9.689428 8.460514 8.859913 10.691184 13.301841 48 H 7.841358 7.199122 6.451486 8.004090 11.903511 41 42 43 44 45 41 H 0.000000 42 H 6.127493 0.000000 43 H 10.431396 7.514592 0.000000 44 H 5.501821 4.169017 9.341502 0.000000 45 H 11.600509 9.311763 2.266648 10.393298 0.000000 46 H 8.400489 8.025030 4.774350 7.656970 4.295509 47 H 13.147519 11.272924 4.702309 11.668685 2.461120 48 H 10.446428 10.258350 6.322356 9.332904 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906772604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2135 1083. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000819 -0.000003124 -0.000002038 2 9 0.000000534 -0.000002422 -0.000000127 3 9 -0.000000357 0.000001279 0.000000706 4 8 -0.000000337 0.000001420 0.000000666 5 7 0.000000048 -0.000001131 0.000003226 6 7 0.000000083 -0.000000165 -0.000001631 7 7 -0.000000180 0.000000346 0.000004121 8 7 -0.000000140 -0.000001372 0.000005242 9 7 -0.000000522 0.000002741 -0.000001221 10 6 -0.000000070 -0.000000022 0.000000299 11 6 0.000000213 -0.000000425 -0.000001541 12 6 0.000000178 -0.000001402 0.000001495 13 6 -0.000000119 0.000000333 0.000000345 14 6 -0.000000048 0.000001033 -0.000002728 15 6 0.000000376 -0.000001121 -0.000001619 16 6 0.000000182 -0.000000875 0.000000189 17 6 -0.000000388 0.000001917 0.000000787 18 6 0.000000247 -0.000001141 -0.000001758 19 6 0.000000147 -0.000000613 0.000000333 20 6 -0.000000574 0.000002264 0.000000804 21 6 0.000000216 -0.000002066 0.000003930 22 6 0.000000699 -0.000002800 -0.000001867 23 6 -0.000000222 0.000000984 0.000000604 24 6 0.000000172 -0.000000290 -0.000001644 25 6 -0.000000383 0.000000172 0.000005242 26 6 0.000000476 -0.000001143 -0.000002026 27 6 -0.000000196 0.000001369 -0.000001190 28 6 0.000000200 -0.000000316 -0.000002058 29 6 -0.000000292 0.000002115 -0.000000966 30 6 -0.000000151 0.000001276 -0.000001417 31 6 -0.000000483 0.000002060 -0.000001255 32 1 0.000000421 -0.000001437 -0.000001892 33 1 0.000000209 -0.000001440 0.000001583 34 1 0.000000504 -0.000002570 0.000001051 35 1 -0.000000290 0.000001993 -0.000002390 36 1 -0.000000154 0.000001483 -0.000002671 37 1 0.000000100 0.000000660 -0.000004017 38 1 -0.000000427 0.000001542 0.000001883 39 1 -0.000000684 0.000002920 0.000000864 40 1 0.000000327 -0.000001602 0.000000141 41 1 -0.000000811 0.000003492 0.000001052 42 1 0.000000450 -0.000003141 0.000003459 43 1 0.000000938 -0.000003740 -0.000002087 44 1 -0.000000607 0.000001042 0.000006247 45 1 0.000000654 -0.000002395 -0.000002476 46 1 -0.000000382 0.000001950 -0.000000796 47 1 0.000000328 -0.000000997 -0.000002275 48 1 -0.000000705 0.000003363 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000059 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= 9.09D-12 DEPred=-4.43D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00220 0.00277 0.00450 0.00624 Eigenvalues --- 0.00832 0.00944 0.01295 0.01505 0.01524 Eigenvalues --- 0.01618 0.01842 0.01977 0.02085 0.02103 Eigenvalues --- 0.02148 0.02153 0.02188 0.02192 0.02199 Eigenvalues --- 0.02202 0.02213 0.02223 0.02239 0.02260 Eigenvalues --- 0.02274 0.02281 0.02286 0.02311 0.02468 Eigenvalues --- 0.02507 0.02517 0.02827 0.03049 0.04080 Eigenvalues --- 0.04885 0.05224 0.05298 0.05633 0.05694 Eigenvalues --- 0.05719 0.05851 0.06700 0.07086 0.07356 Eigenvalues --- 0.07791 0.08466 0.08770 0.09237 0.12445 Eigenvalues --- 0.14115 0.15058 0.15418 0.15949 0.15990 Eigenvalues --- 0.16000 0.16002 0.16002 0.16010 0.16010 Eigenvalues --- 0.16036 0.16048 0.16102 0.16299 0.17281 Eigenvalues --- 0.17655 0.20188 0.20409 0.20991 0.22082 Eigenvalues --- 0.22459 0.22771 0.23067 0.23710 0.24060 Eigenvalues --- 0.24232 0.24411 0.24918 0.25006 0.25242 Eigenvalues --- 0.25517 0.25988 0.26489 0.26793 0.27939 Eigenvalues --- 0.28457 0.29295 0.29772 0.30851 0.31718 Eigenvalues --- 0.32586 0.33764 0.34097 0.34132 0.34559 Eigenvalues --- 0.34576 0.34616 0.34950 0.35011 0.35283 Eigenvalues --- 0.35454 0.35479 0.35546 0.35618 0.35665 Eigenvalues --- 0.35702 0.35808 0.35922 0.36209 0.36476 Eigenvalues --- 0.37092 0.39712 0.40772 0.42054 0.42595 Eigenvalues --- 0.42982 0.43491 0.44377 0.45981 0.46153 Eigenvalues --- 0.46569 0.46885 0.47326 0.47578 0.47707 Eigenvalues --- 0.48180 0.49300 0.49972 0.50424 0.52301 Eigenvalues --- 0.52893 0.53358 0.55210 0.56584 0.60521 Eigenvalues --- 0.63918 0.65753 1.30060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.83017230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35496268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61520 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02898 -0.00000 0.00000 -0.00003 -0.00003 3.02895 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01397 D10 -1.01976 -0.00000 0.00000 -0.00003 -0.00003 -1.01979 D11 1.05771 -0.00000 0.00000 -0.00003 -0.00003 1.05768 D12 3.12697 -0.00000 0.00000 -0.00003 -0.00003 3.12694 D13 1.96671 -0.00000 0.00000 -0.00007 -0.00007 1.96664 D14 -2.23901 -0.00000 0.00000 -0.00008 -0.00008 -2.23909 D15 -0.16975 -0.00000 0.00000 -0.00008 -0.00008 -0.16983 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00004 0.00004 -3.01907 D19 0.12975 0.00000 0.00000 0.00004 0.00004 0.12979 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99582 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84228 D35 1.20721 -0.00000 0.00000 -0.00001 -0.00001 1.20720 D36 1.16423 -0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96543 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 -0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28325 -0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25644 0.00000 0.00000 0.00000 0.00000 -2.25644 D66 0.88160 -0.00000 0.00000 0.00000 0.00000 0.88160 D67 -0.17300 -0.00000 0.00000 0.00000 0.00000 -0.17299 D68 2.96504 -0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95747 0.00000 0.00000 0.00000 0.00000 -2.95746 D90 0.18419 0.00000 0.00000 0.00000 0.00000 0.18419 D91 0.19222 0.00000 0.00000 0.00000 0.00000 0.19222 D92 -2.94931 -0.00000 0.00000 0.00000 0.00000 -2.94931 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.414296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758493 -1.549768 2.613170 2 9 0 -3.555808 -0.925782 1.739886 3 9 0 -6.938343 -0.987060 -1.492567 4 8 0 -0.783343 0.307719 -1.220949 5 7 0 -2.204891 2.004749 0.785064 6 7 0 1.569474 -1.036497 0.238558 7 7 0 -1.995485 2.742876 -0.324583 8 7 0 -3.831109 3.466033 0.764833 9 7 0 8.697601 0.778780 -1.731860 10 6 0 -1.506801 -0.179095 -0.116098 11 6 0 -0.867422 -1.537309 0.291567 12 6 0 -1.388676 0.834278 1.047769 13 6 0 -2.976210 -0.397391 -0.489817 14 6 0 -0.783728 -2.490944 -0.902921 15 6 0 0.499037 -1.348825 0.899843 16 6 0 -3.934694 -0.765129 0.452716 17 6 0 -3.419982 -0.236700 -1.803077 18 6 0 2.669539 -0.932279 1.066365 19 6 0 -5.270001 -0.969419 0.152021 20 6 0 -4.751620 -0.432621 -2.158579 21 6 0 -3.307985 2.438338 1.413154 22 6 0 2.416835 -1.173169 2.389466 23 6 0 -5.651469 -0.795722 -1.169784 24 6 0 3.974367 -0.574137 0.479067 25 6 0 -2.994504 3.608073 -0.292252 26 6 0 5.158482 -0.666135 1.222924 27 6 0 4.034973 -0.132584 -0.849026 28 6 0 6.375841 -0.317026 0.660341 29 6 0 5.247855 0.217537 -1.423041 30 6 0 6.421633 0.126961 -0.666864 31 6 0 7.682349 0.487997 -1.256654 32 1 0 -1.519057 -1.968839 1.058469 33 1 0 -0.344505 1.144799 1.133316 34 1 0 -1.720164 0.407378 1.994178 35 1 0 -0.125944 -2.073306 -1.665860 36 1 0 -1.773979 -2.651235 -1.335267 37 1 0 -0.383423 -3.454984 -0.582173 38 1 0 -1.027212 1.242334 -1.341091 39 1 0 -2.694786 0.040901 -2.558917 40 1 0 -5.980315 -1.250635 0.919209 41 1 0 -5.092940 -0.308897 -3.179131 42 1 0 -3.676205 1.985188 2.323117 43 1 0 3.096218 -1.142915 3.228378 44 1 0 -3.115919 4.364867 -1.053850 45 1 0 5.135647 -1.024096 2.246381 46 1 0 3.118256 -0.065472 -1.422757 47 1 0 7.289918 -0.391428 1.238434 48 1 0 5.291599 0.561408 -2.450335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445804 0.000000 3 F 8.741567 4.679107 0.000000 4 O 4.530782 4.239650 6.295574 0.000000 5 N 4.975762 3.365216 6.045171 2.987440 0.000000 6 N 2.561234 5.341794 8.682292 3.077796 4.877877 7 N 5.885710 4.489509 6.301464 2.864045 1.349074 8 N 7.045499 4.507168 5.880544 4.817381 2.186400 9 N 9.345099 12.849303 15.737160 9.506379 11.256209 10 C 3.802526 2.863677 5.661194 1.407507 2.463453 11 C 2.834360 3.114324 6.351534 2.387237 3.818186 12 C 3.569942 2.876334 6.369409 2.406403 1.450939 13 C 4.990442 2.363621 4.129371 2.416692 2.826754 14 C 3.953120 4.137462 6.363068 2.816675 5.008020 15 C 1.744472 4.162500 7.821069 2.981006 4.309392 16 C 5.225822 1.351358 3.585427 3.726012 3.282514 17 C 6.219890 3.611906 3.610862 2.754474 3.633045 18 C 2.534955 6.261678 9.942963 4.323401 5.697835 19 C 6.537339 2.337023 2.342722 4.862739 4.317560 20 C 7.374208 4.107456 2.352176 4.144209 4.592563 21 C 5.820762 3.389023 5.775471 4.225146 1.341385 22 C 1.715217 6.012954 10.130358 5.046708 5.833834 23 C 7.481106 3.588160 1.340464 4.991878 4.852110 24 C 3.980968 7.643093 11.097076 5.128697 6.702800 25 C 7.009264 5.000049 6.173320 4.079712 2.086803 26 C 4.698244 8.733472 12.402019 6.498169 7.845037 27 C 4.972981 8.059255 11.025332 4.852666 6.795171 28 C 6.073533 10.008679 13.503757 7.428558 8.890172 29 C 6.290369 9.424212 12.245787 6.035257 7.975793 30 C 6.755828 10.317464 13.431746 7.228511 8.947128 31 C 8.189494 11.716407 14.696805 8.467687 10.209146 32 H 2.789256 2.387604 6.069623 3.304503 4.041599 33 H 3.266078 3.868811 7.410721 2.536897 2.078901 34 H 3.218278 2.282887 6.428938 3.350315 2.061192 35 H 4.400730 4.967886 6.900633 2.509860 5.192262 36 H 4.818381 3.950780 5.428156 3.122473 5.134168 37 H 3.891534 4.674703 7.063033 3.837435 5.915722 38 H 5.159530 4.537283 6.319383 0.973350 2.547301 39 H 6.419178 4.489492 4.494617 2.348396 3.908825 40 H 6.954891 2.580169 2.608439 5.832431 4.986917 41 H 8.326450 5.190380 2.590350 4.773606 5.422973 42 H 5.678607 2.971262 5.833974 4.872674 2.128557 43 H 2.451321 6.819987 11.090718 6.078803 6.631691 44 H 7.964987 5.999119 6.591398 4.682871 3.127576 45 H 4.423838 8.706756 12.639712 6.987886 8.074208 46 H 4.905132 7.435427 10.098979 3.924598 6.123412 47 H 6.774303 10.870454 14.500226 8.468466 9.802990 48 H 7.116544 9.901834 12.364730 6.203279 8.291466 6 7 8 9 10 6 N 0.000000 7 N 5.225871 0.000000 8 N 7.050960 2.253729 0.000000 9 N 7.614983 10.962673 13.054630 0.000000 10 C 3.213159 2.969881 4.411962 10.375839 0.000000 11 C 2.488390 4.469022 5.834454 10.047298 1.555552 12 C 3.592391 2.427822 3.601620 10.462429 1.547729 13 C 4.647820 3.293996 4.151030 11.798471 1.531823 14 C 2.992650 5.403306 6.895906 10.063490 2.546875 15 C 1.296412 4.946098 6.476978 8.869556 2.534520 16 C 5.515013 4.082992 4.243923 12.912432 2.561571 17 C 5.450011 3.618426 4.524756 12.160267 2.551367 18 C 1.380677 6.099504 7.854584 6.862603 4.405374 19 C 6.840352 4.973001 4.703104 14.202082 3.854630 20 C 6.787279 4.587330 4.959151 13.510408 3.842506 21 C 6.102767 2.198893 1.322927 12.521156 3.526164 22 C 2.315838 6.493847 7.949744 7.761666 4.760352 23 C 7.360939 5.157738 5.021854 14.446135 4.320736 24 C 2.460718 6.876596 8.793753 5.387719 5.527521 25 C 6.533275 1.321987 1.355549 12.115390 4.072706 26 C 3.739936 8.074366 9.904414 4.831552 6.815878 27 C 2.842285 6.701473 8.799422 4.832192 5.590225 28 C 4.878186 8.967284 10.885967 3.509129 7.921990 29 C 4.226582 7.749189 9.887725 3.508719 6.891357 30 C 5.071180 8.820888 10.877402 2.595980 7.953432 31 C 6.475104 9.980667 12.062952 1.158064 9.283661 32 H 3.328745 4.933567 5.913514 10.941456 2.140781 33 H 3.036769 2.721223 4.204796 9.492254 2.159783 34 H 3.998587 3.302576 3.914428 11.070281 2.200623 35 H 2.752494 5.337586 7.093715 9.273279 2.810083 36 H 4.032739 5.492448 6.786985 11.026164 2.769338 37 H 3.215041 6.409257 7.848659 10.085214 3.494374 38 H 3.798834 2.054865 4.152300 9.743694 1.936769 39 H 5.212540 3.575184 4.906127 11.446177 2.725265 40 H 7.583433 5.777025 5.185545 15.052837 4.715122 41 H 7.523148 5.201537 5.603318 13.908870 4.717988 42 H 6.402586 3.226333 2.155261 13.077054 3.916657 43 H 3.358764 7.324504 8.677518 7.724789 5.770811 44 H 7.266221 2.101917 2.151048 12.364424 4.910828 45 H 4.092566 8.464808 10.137008 5.635981 7.100524 46 H 2.470138 5.936594 8.096341 5.651319 4.807434 47 H 5.842889 9.923991 11.780558 3.489069 8.902927 48 H 4.861858 7.898052 10.099404 3.487737 7.226013 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059510 0.000000 15 C 1.507559 2.889858 3.861829 2.489956 0.000000 16 C 3.167079 3.065028 1.393661 3.839893 4.494284 17 C 3.548898 3.660672 1.395495 3.583536 4.888896 18 C 3.671030 4.426079 5.880671 4.269962 2.216375 19 C 4.441247 4.372684 2.449622 4.853307 5.829664 20 C 4.723404 4.816128 2.436818 4.643009 6.145142 21 C 4.797925 2.527897 3.431142 6.002825 5.394396 22 C 3.914093 4.506873 6.162551 4.777023 2.434703 23 C 5.056937 5.074036 2.788912 5.161386 6.512911 24 C 4.940220 5.573984 7.020008 5.312580 3.585403 25 C 5.598239 3.473943 4.010376 6.516016 6.180353 26 C 6.159374 6.719167 8.317387 6.569552 4.720263 27 C 5.225675 5.826545 7.025372 5.365133 4.128031 28 C 7.354586 7.858965 9.422855 7.643896 5.971499 29 C 6.589080 7.108363 8.299656 6.632224 5.513670 30 C 7.537818 8.027528 9.414125 7.669836 6.301561 31 C 8.921739 9.365563 10.722725 8.981853 7.721682 32 H 1.094982 2.806168 2.643848 2.158786 2.117140 33 H 2.859316 1.092719 3.455255 4.190204 2.642771 34 H 2.721739 1.089870 2.897506 4.203614 3.034250 35 H 2.160695 4.172808 3.509386 1.090494 2.738304 36 H 2.170084 4.239825 2.690717 1.092343 3.443630 37 H 2.162210 4.697341 4.009981 1.092015 2.722317 38 H 3.227618 2.450269 2.685509 3.766781 3.750377 39 H 3.735675 3.917085 2.133653 3.578366 4.908652 40 H 5.159243 5.044455 3.426080 5.644736 6.480124 41 H 5.604440 5.735425 3.423563 5.339641 6.999263 42 H 4.942109 2.860750 3.752236 6.229728 5.529375 43 H 4.948823 5.364571 7.159272 5.825702 3.494256 44 H 6.457675 4.457043 4.797578 7.243207 7.037834 45 H 6.334155 6.888905 8.583808 6.863581 4.839087 46 H 4.581575 5.217805 6.174388 4.623702 3.728508 47 H 8.291670 8.766796 10.410585 8.612615 6.866391 48 H 7.060891 7.545679 8.551000 6.972872 6.151532 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634786 6.767554 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107004 2.428116 0.000000 21 C 3.402559 4.184796 6.871107 4.129500 4.804557 22 C 6.652775 7.247263 1.368387 8.008441 8.521729 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745866 1.475047 9.258594 9.117020 25 C 4.534737 4.152819 7.385257 5.131150 4.785169 26 C 9.126274 9.106654 2.508024 10.487711 10.473739 27 C 8.100015 7.516476 2.484482 9.396007 8.888710 28 C 10.322356 10.101140 3.778898 11.675172 11.479549 29 C 9.423550 8.688047 3.763899 10.701168 10.047548 30 C 10.454798 9.913658 4.266648 11.771446 11.286271 31 C 11.808808 11.139368 5.704548 13.109989 12.500583 32 H 2.766072 3.847371 4.314957 3.986235 4.812361 33 H 4.123166 4.470962 3.661038 5.449162 5.722542 34 H 2.941942 4.209912 4.682415 4.229711 5.209675 35 H 4.550414 3.773942 4.072066 5.566380 4.932696 36 H 3.379788 2.959417 5.335494 4.154841 3.803477 37 H 4.573602 4.590060 4.289790 5.531340 5.540837 38 H 3.962461 2.850670 4.918409 5.012234 4.164729 39 H 3.355144 1.083636 6.547192 3.873199 2.148269 40 H 2.153578 3.872236 8.656961 1.082684 3.413447 41 H 3.839270 2.167378 8.869550 3.400620 1.083205 42 H 3.336085 4.693390 7.096442 3.997943 5.204605 43 H 7.568404 8.282369 2.213758 8.915588 9.545281 44 H 5.408974 4.672067 8.125675 5.877823 5.187661 45 H 9.249615 9.498257 2.735426 10.614464 10.840274 46 H 7.331508 6.551527 2.673654 8.582534 7.912722 47 H 11.258282 11.134482 4.655109 12.620061 12.511596 48 H 9.762781 8.771976 4.633949 10.984676 10.096507 21 22 23 24 25 21 C 0.000000 22 C 6.838840 0.000000 23 C 4.756326 8.826566 0.000000 24 C 7.936006 2.536607 9.768548 0.000000 25 C 2.091641 7.702887 5.217561 8.164005 0.000000 26 C 9.019702 3.022339 11.072348 1.401398 9.329298 27 C 8.102231 3.766832 9.714412 1.400883 7.982234 28 C 10.096299 4.404156 12.175167 2.421991 10.203783 29 C 9.283230 4.948126 10.949251 2.422092 8.983924 30 C 10.214422 5.202875 12.118749 2.791739 10.046000 31 C 11.476897 6.616593 13.395753 4.229655 11.165130 32 H 4.769620 4.230354 4.839230 5.697246 5.924807 33 H 3.245576 3.817838 6.101947 4.694193 3.888760 34 H 2.642643 4.446250 5.187800 5.973828 4.134749 35 H 6.321444 4.870487 5.692956 4.864234 6.511030 36 H 5.984208 5.798382 4.301772 6.375706 6.461927 37 H 6.875001 4.677474 5.930369 5.330652 7.535820 38 H 3.770705 5.622559 5.056359 5.623908 3.250696 39 H 4.679858 7.217280 3.372181 7.354266 4.237018 40 H 4.581904 8.525243 2.163095 9.987345 5.830073 41 H 5.641139 9.388981 2.141594 9.781044 5.299072 42 H 1.081186 6.863290 4.882160 8.275380 3.152559 43 H 7.558719 1.079931 9.797266 2.941661 8.489029 44 H 3.136003 8.552054 5.751011 8.775862 1.080514 45 H 9.163931 2.726653 11.317429 2.162043 9.695411 46 H 7.457079 4.031380 8.803711 2.146765 7.220720 47 H 10.970582 5.067834 13.169756 3.406303 11.140392 48 H 9.612610 5.890391 11.101007 3.406752 9.088399 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805411 6.152855 8.075668 7.531881 8.391884 33 H 5.793996 4.974055 6.893743 6.218462 7.075117 34 H 7.004501 6.441815 8.237061 7.763164 8.570218 35 H 6.184688 4.663352 7.125233 5.846763 6.979250 36 H 7.651404 6.350115 8.709222 7.585757 8.679470 37 H 6.461329 5.534599 7.555017 6.775380 7.690663 38 H 6.962704 5.268610 7.825761 6.358726 7.562006 39 H 8.745058 6.945753 9.631615 8.025395 9.311089 40 H 11.158256 10.231456 12.394080 11.563454 12.578621 41 H 11.162319 9.422276 12.094402 10.502049 11.793509 42 H 9.289329 8.602890 10.445508 9.838553 10.693892 43 H 2.915836 4.304330 4.246508 5.302459 5.276730 44 H 9.947884 8.450105 10.721571 9.342878 10.443874 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400818 3.328651 0.000000 34 H 9.948953 2.561719 1.782501 0.000000 35 H 8.227828 3.061642 4.270757 4.700129 0.000000 36 H 9.964090 2.502123 4.748386 4.521417 1.777446 37 H 9.003261 2.487970 4.909422 4.831387 1.774742 38 H 8.742575 4.038741 2.568714 3.507328 3.451264 39 H 10.468081 4.301962 4.513867 4.670639 3.444760 40 H 13.943658 4.520844 6.127503 4.696110 6.452366 41 H 12.943685 5.786648 6.577087 6.217057 5.483993 42 H 12.003045 4.678349 3.636221 2.534517 6.707285 43 H 6.618760 5.166375 4.632656 5.208090 5.933088 44 H 11.474922 6.864961 4.778417 5.186553 7.124926 45 H 4.587305 6.825596 5.997923 7.008200 6.640091 46 H 4.600529 5.593206 4.470904 5.942166 3.823000 47 H 2.674481 8.950903 7.788162 9.076939 8.139942 48 H 2.673191 8.068389 6.704370 8.303147 6.075104 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964539 4.801585 0.000000 39 H 3.097225 4.633695 2.389005 0.000000 40 H 4.973691 6.199879 5.988077 4.955817 0.000000 41 H 4.461153 6.230698 4.723860 2.501633 4.297754 42 H 6.204728 6.991322 4.582075 5.345811 4.213126 43 H 6.842566 5.654544 6.600919 8.272239 9.366286 44 H 7.148824 8.296932 3.767681 4.597745 6.605421 45 H 7.951019 6.661086 7.482478 9.248826 11.197200 46 H 5.534237 4.945415 4.347635 5.923987 9.469604 47 H 9.689422 8.460506 8.859897 10.691169 13.301850 48 H 7.841355 7.199119 6.451470 8.004066 11.903502 41 42 43 44 45 41 H 0.000000 42 H 6.127373 0.000000 43 H 10.431399 7.514668 0.000000 44 H 5.501773 4.169017 9.341509 0.000000 45 H 11.600503 9.311842 2.266651 10.393304 0.000000 46 H 8.400467 8.025052 4.774351 7.656953 4.295509 47 H 13.147504 11.273007 4.702311 11.668691 2.461120 48 H 10.446398 10.258387 6.322357 9.332890 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894097 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5921796708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000002 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2124 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 2631 2174. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000612 -0.000003383 -0.000002035 2 9 0.000000397 -0.000002397 -0.000000067 3 9 -0.000000393 0.000001268 0.000000674 4 8 -0.000000459 0.000001385 0.000000619 5 7 -0.000000544 -0.000001064 0.000002710 6 7 0.000000198 -0.000000520 -0.000001351 7 7 -0.000000140 -0.000000095 0.000003638 8 7 0.000000026 -0.000001088 0.000005420 9 7 -0.000000502 0.000002748 -0.000001213 10 6 0.000000379 -0.000000121 0.000000440 11 6 0.000000037 -0.000000288 -0.000001492 12 6 0.000000437 -0.000001213 0.000001405 13 6 -0.000000395 0.000000381 0.000000293 14 6 -0.000000071 0.000000839 -0.000002846 15 6 0.000000406 -0.000000723 -0.000001806 16 6 0.000000465 -0.000000884 0.000000386 17 6 -0.000000585 0.000002009 0.000000648 18 6 0.000000273 -0.000001045 -0.000001749 19 6 -0.000000180 -0.000000583 0.000000005 20 6 -0.000000481 0.000002240 0.000000826 21 6 0.000000597 -0.000001931 0.000004139 22 6 0.000000887 -0.000002628 -0.000001872 23 6 -0.000000077 0.000000991 0.000000751 24 6 0.000000218 -0.000000398 -0.000001615 25 6 -0.000000411 -0.000000010 0.000005737 26 6 0.000000385 -0.000001059 -0.000002109 27 6 -0.000000307 0.000001311 -0.000001193 28 6 0.000000040 -0.000000377 -0.000001897 29 6 -0.000000312 0.000002048 -0.000000804 30 6 0.000000029 0.000001351 -0.000001549 31 6 -0.000000486 0.000002081 -0.000001316 32 1 0.000000476 -0.000001471 -0.000001937 33 1 0.000000158 -0.000001374 0.000001714 34 1 0.000000368 -0.000002697 0.000000990 35 1 -0.000000268 0.000002047 -0.000002375 36 1 -0.000000132 0.000001462 -0.000002659 37 1 0.000000124 0.000000682 -0.000004046 38 1 -0.000000412 0.000001607 0.000001923 39 1 -0.000000598 0.000002868 0.000000921 40 1 0.000000413 -0.000001603 0.000000219 41 1 -0.000000825 0.000003469 0.000001087 42 1 0.000000314 -0.000003121 0.000003462 43 1 0.000000980 -0.000003680 -0.000002174 44 1 -0.000000603 0.000001010 0.000006257 45 1 0.000000642 -0.000002388 -0.000002489 46 1 -0.000000354 0.000001948 -0.000000771 47 1 0.000000373 -0.000000984 -0.000002275 48 1 -0.000000700 0.000003380 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000093 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= 4.09D-12 DEPred=-3.41D-11 R=-1.20D-01 Trust test=-1.20D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00257 0.00358 0.00460 0.00575 Eigenvalues --- 0.00834 0.00942 0.01303 0.01503 0.01519 Eigenvalues --- 0.01618 0.01842 0.01971 0.02086 0.02103 Eigenvalues --- 0.02148 0.02153 0.02187 0.02192 0.02198 Eigenvalues --- 0.02203 0.02213 0.02222 0.02239 0.02258 Eigenvalues --- 0.02274 0.02281 0.02287 0.02311 0.02489 Eigenvalues --- 0.02492 0.02512 0.02821 0.03043 0.04081 Eigenvalues --- 0.04877 0.05219 0.05283 0.05635 0.05682 Eigenvalues --- 0.05721 0.05834 0.06708 0.07082 0.07221 Eigenvalues --- 0.07737 0.08480 0.08699 0.09225 0.12373 Eigenvalues --- 0.13817 0.14815 0.15373 0.15951 0.15989 Eigenvalues --- 0.16000 0.16002 0.16002 0.16009 0.16010 Eigenvalues --- 0.16033 0.16047 0.16102 0.16308 0.17274 Eigenvalues --- 0.17630 0.19856 0.20383 0.20624 0.22090 Eigenvalues --- 0.22442 0.22784 0.23062 0.23727 0.24063 Eigenvalues --- 0.24229 0.24458 0.24919 0.25005 0.25232 Eigenvalues --- 0.25552 0.25981 0.26505 0.26865 0.27961 Eigenvalues --- 0.28251 0.29289 0.29772 0.30882 0.31638 Eigenvalues --- 0.32571 0.33716 0.34101 0.34164 0.34557 Eigenvalues --- 0.34574 0.34625 0.34941 0.34994 0.35298 Eigenvalues --- 0.35450 0.35480 0.35535 0.35619 0.35660 Eigenvalues --- 0.35700 0.35815 0.35921 0.36203 0.36503 Eigenvalues --- 0.37145 0.39722 0.40888 0.42040 0.42475 Eigenvalues --- 0.42816 0.43401 0.44381 0.45938 0.46126 Eigenvalues --- 0.46509 0.46849 0.47332 0.47573 0.47691 Eigenvalues --- 0.48165 0.49266 0.49954 0.50453 0.52306 Eigenvalues --- 0.52894 0.53347 0.55210 0.56568 0.60428 Eigenvalues --- 0.63966 0.65842 1.30047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.54885075D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17959232D-03 Quartic linear search produced a step of -0.47373. Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61520 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92740 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13214 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 0.00000 -0.00000 -2.90086 D6 -0.82199 -0.00000 -0.00000 0.00000 -0.00000 -0.82199 D7 1.30000 0.00000 -0.00000 0.00000 -0.00000 1.30000 D8 3.02895 0.00000 0.00002 0.00000 0.00002 3.02897 D9 0.01397 0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01979 0.00000 0.00001 -0.00000 0.00001 -1.01978 D11 1.05768 0.00000 0.00001 -0.00000 0.00001 1.05769 D12 3.12694 0.00000 0.00001 -0.00000 0.00001 3.12695 D13 1.96664 0.00000 0.00004 -0.00000 0.00003 1.96667 D14 -2.23909 0.00000 0.00004 -0.00000 0.00003 -2.23905 D15 -0.16983 0.00000 0.00004 -0.00000 0.00003 -0.16979 D16 -0.01977 -0.00000 0.00000 -0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01907 -0.00000 -0.00002 -0.00000 -0.00002 -3.01909 D19 0.12979 -0.00000 -0.00002 -0.00000 -0.00002 0.12977 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00001 -0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00001 -0.00000 0.00000 1.22382 D32 -3.00989 -0.00000 0.00001 -0.00000 0.00000 -3.00989 D33 -2.99582 0.00000 0.00001 -0.00000 0.00000 -2.99581 D34 -0.84228 0.00000 0.00001 -0.00000 0.00000 -0.84227 D35 1.20720 0.00000 0.00001 -0.00000 0.00000 1.20720 D36 1.16422 0.00000 0.00001 -0.00000 0.00000 1.16422 D37 -2.96543 0.00000 0.00001 -0.00000 0.00000 -2.96542 D38 -0.91595 -0.00000 0.00001 -0.00000 0.00000 -0.91595 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 -0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 -0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00001 -0.00000 0.00000 0.09973 D50 1.18182 -0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00001 -0.00000 0.00000 -1.95864 D52 -0.93701 0.00000 0.00000 -0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00001 -0.00000 0.00000 2.20572 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25644 -0.00000 -0.00000 -0.00000 -0.00000 -2.25644 D66 0.88160 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17299 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 D71 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95746 -0.00000 -0.00000 -0.00001 -0.00001 -2.95747 D90 0.18419 -0.00000 -0.00000 -0.00001 -0.00001 0.18418 D91 0.19222 -0.00000 -0.00000 -0.00001 -0.00001 0.19221 D92 -2.94931 -0.00000 -0.00000 -0.00001 -0.00001 -2.94932 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 -0.00000 0.00000 0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.092365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758487 -1.549771 2.613164 2 9 0 -3.555809 -0.925782 1.739885 3 9 0 -6.938348 -0.987066 -1.492562 4 8 0 -0.783349 0.307715 -1.220959 5 7 0 -2.204889 2.004747 0.785060 6 7 0 1.569474 -1.036502 0.238553 7 7 0 -1.995494 2.742869 -0.324592 8 7 0 -3.831081 3.466059 0.764863 9 7 0 8.697603 0.778786 -1.731849 10 6 0 -1.506804 -0.179099 -0.116105 11 6 0 -0.867423 -1.537313 0.291558 12 6 0 -1.388676 0.834273 1.047761 13 6 0 -2.976214 -0.397395 -0.489821 14 6 0 -0.783728 -2.490947 -0.902931 15 6 0 0.499035 -1.348829 0.899836 16 6 0 -3.934696 -0.765131 0.452716 17 6 0 -3.419988 -0.236707 -1.803080 18 6 0 2.669536 -0.932280 1.066363 19 6 0 -5.270004 -0.969421 0.152023 20 6 0 -4.751626 -0.432629 -2.158579 21 6 0 -3.307961 2.438356 1.413174 22 6 0 2.416829 -1.173167 2.389464 23 6 0 -5.651474 -0.795727 -1.169782 24 6 0 3.974366 -0.574137 0.479067 25 6 0 -2.994497 3.608083 -0.292240 26 6 0 5.158477 -0.666121 1.222931 27 6 0 4.034976 -0.132595 -0.849030 28 6 0 6.375837 -0.317011 0.660351 29 6 0 5.247859 0.217526 -1.423041 30 6 0 6.421634 0.126964 -0.666859 31 6 0 7.682350 0.488001 -1.256645 32 1 0 -1.519058 -1.968845 1.058459 33 1 0 -0.344504 1.144793 1.133308 34 1 0 -1.720163 0.407373 1.994170 35 1 0 -0.125943 -2.073307 -1.665869 36 1 0 -1.773978 -2.651237 -1.335278 37 1 0 -0.383423 -3.454987 -0.582184 38 1 0 -1.027219 1.242329 -1.341100 39 1 0 -2.694793 0.040892 -2.558921 40 1 0 -5.980315 -1.250635 0.919213 41 1 0 -5.092949 -0.308908 -3.179131 42 1 0 -3.676170 1.985213 2.323145 43 1 0 3.096211 -1.142910 3.228377 44 1 0 -3.115916 4.364877 -1.053838 45 1 0 5.135639 -1.024072 2.246391 46 1 0 3.118260 -0.065494 -1.422765 47 1 0 7.289912 -0.391403 1.238448 48 1 0 5.291606 0.561388 -2.450339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445799 0.000000 3 F 8.741562 4.679107 0.000000 4 O 4.530784 4.239651 6.295573 0.000000 5 N 4.975757 3.365215 6.045176 2.987442 0.000000 6 N 2.561234 5.341795 8.682295 3.077802 4.877876 7 N 5.885710 4.489504 6.301459 2.864043 1.349073 8 N 7.045488 4.507184 5.880595 4.817395 2.186399 9 N 9.345099 12.849303 15.737168 9.506385 11.256204 10 C 3.802525 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114328 6.351534 2.387238 3.818186 12 C 3.569938 2.876334 6.369411 2.406403 1.450939 13 C 4.990438 2.363622 4.129371 2.416693 2.826756 14 C 3.953121 4.137469 6.363071 2.816673 5.008021 15 C 1.744472 4.162500 7.821068 2.981009 4.309390 16 C 5.225817 1.351358 3.585428 3.726013 3.282515 17 C 6.219887 3.611906 3.610862 2.754474 3.633049 18 C 2.534955 6.261676 9.942964 4.323406 5.697830 19 C 6.537333 2.337022 2.342722 4.862739 4.317562 20 C 7.374204 4.107457 2.352176 4.144209 4.592568 21 C 5.820750 3.389040 5.775511 4.225158 1.341385 22 C 1.715217 6.012949 10.130356 5.046712 5.833826 23 C 7.481101 3.588160 1.340464 4.991878 4.852114 24 C 3.980968 7.643091 11.097079 5.128703 6.702795 25 C 7.009259 5.000053 6.173341 4.079721 2.086802 26 C 4.698244 8.733467 12.402020 6.498173 7.845026 27 C 4.972982 8.059258 11.025339 4.852675 6.795174 28 C 6.073532 10.008675 13.503760 7.428563 8.890161 29 C 6.290369 9.424214 12.245796 6.035266 7.975795 30 C 6.755828 10.317463 13.431752 7.228518 8.947124 31 C 8.189494 11.716407 14.696813 8.467693 10.209141 32 H 2.789255 2.387608 6.069621 3.304503 4.041601 33 H 3.266074 3.868811 7.410722 2.536899 2.078901 34 H 3.218271 2.282884 6.428936 3.350314 2.061191 35 H 4.400730 4.967892 6.900639 2.509859 5.192263 36 H 4.818382 3.950790 5.428160 3.122469 5.134170 37 H 3.891536 4.674710 7.063035 3.837434 5.915724 38 H 5.159532 4.537283 6.319383 0.973350 2.547301 39 H 6.419175 4.489492 4.494617 2.348394 3.908829 40 H 6.954884 2.580167 2.608440 5.832431 4.986918 41 H 8.326447 5.190380 2.590350 4.773606 5.422979 42 H 5.678592 2.971291 5.834027 4.872688 2.128557 43 H 2.451321 6.819980 11.090714 6.078806 6.631682 44 H 7.964983 5.999122 6.591416 4.682880 3.127576 45 H 4.423837 8.706748 12.639711 6.987888 8.074192 46 H 4.905133 7.435432 10.098988 3.924610 6.123423 47 H 6.774302 10.870449 14.500228 8.468470 9.802976 48 H 7.116545 9.901838 12.364741 6.203289 8.291473 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050960 2.253730 0.000000 9 N 7.614984 10.962678 13.054613 0.000000 10 C 3.213161 2.969879 4.411978 10.375841 0.000000 11 C 2.488391 4.469020 5.834468 10.047299 1.555552 12 C 3.592390 2.427822 3.601621 10.462424 1.547729 13 C 4.647824 3.293991 4.151061 11.798476 1.531824 14 C 2.992650 5.403303 6.895928 10.063493 2.546876 15 C 1.296412 4.946098 6.476980 8.869556 2.534520 16 C 5.515015 4.082986 4.243953 12.912434 2.561572 17 C 5.450015 3.618422 4.524798 12.160276 2.551367 18 C 1.380677 6.099506 7.854572 6.862604 4.405374 19 C 6.840354 4.972995 4.703143 14.202086 3.854631 20 C 6.787283 4.587326 4.959201 13.510418 3.842506 21 C 6.102765 2.198893 1.322927 12.521138 3.526178 22 C 2.315838 6.493845 7.949725 7.761666 4.760351 23 C 7.360942 5.157732 5.021902 14.446142 4.320736 24 C 2.460718 6.876599 8.793740 5.387719 5.527522 25 C 6.533279 1.321987 1.355548 12.115386 4.072714 26 C 3.739937 8.074363 9.904388 4.831552 6.815877 27 C 2.842285 6.701484 8.799421 4.832192 5.590229 28 C 4.878187 8.967282 10.885941 3.509129 7.921990 29 C 4.226582 7.749200 9.887721 3.508719 6.891361 30 C 5.071181 8.820892 10.877387 2.595980 7.953434 31 C 6.475105 9.980672 12.062936 1.158064 9.283663 32 H 3.328745 4.933565 5.913529 10.941456 2.140781 33 H 3.036765 2.721228 4.204788 9.492248 2.159784 34 H 3.998584 3.302576 3.914426 11.070276 2.200621 35 H 2.752495 5.337583 7.093735 9.273282 2.810083 36 H 4.032740 5.492444 6.787015 11.026166 2.769338 37 H 3.215040 6.409254 7.848679 10.085216 3.494375 38 H 3.798840 2.054863 4.152312 9.743701 1.936768 39 H 5.212543 3.575182 4.906166 11.446188 2.725264 40 H 7.583434 5.777018 5.185580 15.052839 4.715123 41 H 7.523153 5.201534 5.603371 13.908882 4.717988 42 H 6.402582 3.226334 2.155260 13.077029 3.916675 43 H 3.358764 7.324502 8.677492 7.724788 5.770809 44 H 7.266226 2.101917 2.151048 12.364423 4.910835 45 H 4.092566 8.464800 10.136975 5.635981 7.100522 46 H 2.470137 5.936612 8.096353 5.651319 4.807440 47 H 5.842889 9.923986 11.780525 3.489069 8.902926 48 H 4.861858 7.898068 10.099408 3.487736 7.226018 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059512 0.000000 15 C 1.507560 2.889856 3.861830 2.489957 0.000000 16 C 3.167080 3.065027 1.393661 3.839898 4.494284 17 C 3.548897 3.660672 1.395495 3.583537 4.888897 18 C 3.671031 4.426074 5.880672 4.269964 2.216375 19 C 4.441249 4.372685 2.449622 4.853313 5.829664 20 C 4.723403 4.816129 2.436818 4.643010 6.145142 21 C 4.797936 2.527897 3.431170 6.002843 5.394395 22 C 3.914093 4.506867 6.162550 4.777026 2.434704 23 C 5.056937 5.074037 2.788912 5.161389 6.512910 24 C 4.940221 5.573979 7.020010 5.312582 3.585403 25 C 5.598246 3.473944 4.010390 6.516027 6.180354 26 C 6.159376 6.719158 8.317388 6.569557 4.720263 27 C 5.225676 5.826547 7.025378 5.365131 4.128030 28 C 7.354588 7.858956 9.422856 7.643901 5.971499 29 C 6.589081 7.108363 8.299663 6.632223 5.513670 30 C 7.537820 8.027524 9.414130 7.669838 6.301561 31 C 8.921740 9.365559 10.722730 8.981855 7.721682 32 H 1.094982 2.806169 2.643847 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190202 2.642767 34 H 2.721738 1.089870 2.897504 4.203613 3.034246 35 H 2.160695 4.172805 3.509389 1.090494 2.738304 36 H 2.170084 4.239825 2.690720 1.092343 3.443631 37 H 2.162210 4.697340 4.009983 1.092015 2.722318 38 H 3.227618 2.450269 2.685509 3.766780 3.750379 39 H 3.735672 3.917085 2.133652 3.578363 4.908652 40 H 5.159244 5.044455 3.426079 5.644742 6.480123 41 H 5.604438 5.735427 3.423563 5.339641 6.999263 42 H 4.942124 2.860751 3.752271 6.229751 5.529374 43 H 4.948824 5.364564 7.159269 5.825705 3.494257 44 H 6.457682 4.457044 4.797590 7.243217 7.037836 45 H 6.334156 6.888892 8.583807 6.863589 4.839088 46 H 4.581575 5.217811 6.174396 4.623696 3.728508 47 H 8.291672 8.766785 10.410586 8.612621 6.866392 48 H 7.060891 7.545683 8.551009 6.972869 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767556 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402588 4.184829 6.871094 4.129535 4.804596 22 C 6.652770 7.247262 1.368387 8.008436 8.521728 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745871 1.475047 9.258595 9.117024 25 C 4.534747 4.152841 7.385253 5.131164 4.785193 26 C 9.126271 9.106657 2.508024 10.487710 10.473742 27 C 8.100019 7.516484 2.484482 9.396011 8.888718 28 C 10.322355 10.101145 3.778898 11.675172 11.479554 29 C 9.423555 8.688056 3.763899 10.701173 10.047558 30 C 10.454800 9.913666 4.266649 11.771449 11.286280 31 C 11.808810 11.139376 5.704548 13.109992 12.500592 32 H 2.766072 3.847368 4.314957 3.986235 4.812358 33 H 4.123165 4.470964 3.661031 5.449163 5.722544 34 H 2.941939 4.209911 4.682408 4.229709 5.209674 35 H 4.550420 3.773945 4.072068 5.566386 4.932700 36 H 3.379795 2.959416 5.335496 4.154848 3.803477 37 H 4.573607 4.590059 4.289792 5.531345 5.540837 38 H 3.962460 2.850670 4.918414 5.012233 4.164729 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336125 4.693430 7.096425 3.997992 5.204653 43 H 7.568399 8.282367 2.213758 8.915582 9.545279 44 H 5.408982 4.672087 8.125673 5.877834 5.187684 45 H 9.249610 9.498258 2.735426 10.614460 10.840275 46 H 7.331515 6.551538 2.673655 8.582542 7.912732 47 H 11.258280 11.134486 4.655108 12.620060 12.511600 48 H 9.762787 8.771988 4.633949 10.984683 10.096519 21 22 23 24 25 21 C 0.000000 22 C 6.838820 0.000000 23 C 4.756365 8.826563 0.000000 24 C 7.935991 2.536607 9.768551 0.000000 25 C 2.091640 7.702878 5.217581 8.164001 0.000000 26 C 9.019676 3.022339 11.072350 1.401398 9.329285 27 C 8.102227 3.766833 9.714419 1.400883 7.982241 28 C 10.096273 4.404155 12.175170 2.421991 10.203771 29 C 9.283224 4.948126 10.949259 2.422092 8.983930 30 C 10.214406 5.202875 12.118755 2.791739 10.045996 31 C 11.476879 6.616593 13.395759 4.229655 11.165126 32 H 4.769634 4.230353 4.839228 5.697246 5.924815 33 H 3.245567 3.817830 6.101949 4.694186 3.888759 34 H 2.642641 4.446242 5.187798 5.973822 4.134748 35 H 6.321459 4.870489 5.692961 4.864236 6.511040 36 H 5.984233 5.798384 4.301776 6.375708 6.461941 37 H 6.875018 4.677478 5.930371 5.330654 7.535830 38 H 3.770715 5.622561 5.056358 5.623913 3.250704 39 H 4.679888 7.217280 3.372181 7.354271 4.237041 40 H 4.581935 8.525237 2.163095 9.987344 5.830084 41 H 5.641179 9.388980 2.141594 9.781050 5.299099 42 H 1.081186 6.863264 4.882212 8.275360 3.152559 43 H 7.558694 1.079931 9.797262 2.941660 8.489016 44 H 3.136003 8.552048 5.751029 8.775861 1.080514 45 H 9.163898 2.726651 11.317428 2.162043 9.695391 46 H 7.457087 4.031382 8.803720 2.146765 7.220738 47 H 10.970550 5.067833 13.169758 3.406303 11.140375 48 H 9.612611 5.890391 11.101017 3.406751 9.088412 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805411 6.152855 8.075668 7.531881 8.391884 33 H 5.793984 4.974055 6.893732 6.218461 7.075111 34 H 7.004491 6.441814 8.237051 7.763163 8.570213 35 H 6.184694 4.663350 7.125238 5.846762 6.979253 36 H 7.651409 6.350114 8.709227 7.585757 8.679472 37 H 6.461336 5.534595 7.555023 6.775377 7.690665 38 H 6.962706 5.268621 7.825764 6.358737 7.562013 39 H 8.745063 6.945762 9.631621 8.025405 9.311098 40 H 11.158253 10.231459 12.394078 11.563457 12.578622 41 H 11.162324 9.422285 12.094409 10.502061 11.793519 42 H 9.289297 8.602882 10.445475 9.838542 10.693870 43 H 2.915833 4.304331 4.246506 5.302459 5.276730 44 H 9.947874 8.450115 10.721561 9.342887 10.443874 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400811 3.328652 0.000000 34 H 9.948947 2.561720 1.782501 0.000000 35 H 8.227831 3.061641 4.270753 4.700127 0.000000 36 H 9.964093 2.502124 4.748385 4.521418 1.777446 37 H 9.003263 2.487970 4.909420 4.831387 1.774742 38 H 8.742581 4.038741 2.568717 3.507328 3.451263 39 H 10.468090 4.301957 4.513869 4.670637 3.444759 40 H 13.943659 4.520844 6.127502 4.696107 6.452373 41 H 12.943696 5.786644 6.577089 6.217056 5.483996 42 H 12.003021 4.678368 3.636209 2.534515 6.707304 43 H 6.618759 5.166374 4.632647 5.208080 5.933090 44 H 11.474922 6.864968 4.778417 5.186551 7.124937 45 H 4.587305 6.825597 5.997907 7.008185 6.640099 46 H 4.600529 5.593206 4.470911 5.942170 3.822992 47 H 2.674482 8.950904 7.788148 9.076927 8.139949 48 H 2.673190 8.068388 6.704373 8.303149 6.075101 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964536 4.801584 0.000000 39 H 3.097219 4.633691 2.389005 0.000000 40 H 4.973699 6.199884 5.988076 4.955817 0.000000 41 H 4.461151 6.230697 4.723860 2.501634 4.297755 42 H 6.204761 6.991344 4.582086 5.345845 4.213173 43 H 6.842569 5.654549 6.600921 8.272239 9.366278 44 H 7.148837 8.296942 3.767689 4.597768 6.605429 45 H 7.951027 6.661098 7.482478 9.248829 11.197194 46 H 5.534232 4.945405 4.347651 5.923998 9.469610 47 H 9.689429 8.460515 8.859899 10.691175 13.301846 48 H 7.841352 7.199113 6.451483 8.004078 11.903509 41 42 43 44 45 41 H 0.000000 42 H 6.127421 0.000000 43 H 10.431398 7.514635 0.000000 44 H 5.501799 4.169017 9.341499 0.000000 45 H 11.600506 9.311802 2.266646 10.393288 0.000000 46 H 8.400478 8.025056 4.774352 7.656973 4.295509 47 H 13.147511 11.272968 4.702309 11.668677 2.461120 48 H 10.446412 10.258383 6.322357 9.332907 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911981052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3459 3301. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2631 2174. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000779 -0.000003094 -0.000001892 2 9 0.000000499 -0.000002417 -0.000000127 3 9 -0.000000340 0.000001282 0.000000700 4 8 -0.000000326 0.000001410 0.000000692 5 7 -0.000000141 -0.000001380 0.000002971 6 7 0.000000136 -0.000000181 -0.000001571 7 7 -0.000000247 0.000000161 0.000003868 8 7 -0.000000043 -0.000001288 0.000005245 9 7 -0.000000525 0.000002740 -0.000001214 10 6 0.000000029 0.000000003 0.000000324 11 6 0.000000139 -0.000000478 -0.000001558 12 6 0.000000316 -0.000001351 0.000001517 13 6 -0.000000178 0.000000390 0.000000452 14 6 -0.000000060 0.000001030 -0.000002754 15 6 0.000000386 -0.000001063 -0.000001768 16 6 0.000000237 -0.000000832 0.000000232 17 6 -0.000000473 0.000001918 0.000000688 18 6 0.000000306 -0.000001109 -0.000001719 19 6 0.000000073 -0.000000604 0.000000240 20 6 -0.000000499 0.000002269 0.000000818 21 6 0.000000332 -0.000001840 0.000004115 22 6 0.000000740 -0.000002810 -0.000001952 23 6 -0.000000221 0.000000959 0.000000679 24 6 0.000000166 -0.000000301 -0.000001664 25 6 -0.000000427 0.000000207 0.000005438 26 6 0.000000338 -0.000001122 -0.000002039 27 6 -0.000000267 0.000001280 -0.000001074 28 6 0.000000191 -0.000000360 -0.000001814 29 6 -0.000000503 0.000002088 -0.000001054 30 6 -0.000000209 0.000001258 -0.000001377 31 6 -0.000000180 0.000002150 -0.000001410 32 1 0.000000410 -0.000001444 -0.000001930 33 1 0.000000219 -0.000001408 0.000001657 34 1 0.000000444 -0.000002624 0.000001014 35 1 -0.000000274 0.000002013 -0.000002404 36 1 -0.000000133 0.000001473 -0.000002659 37 1 0.000000119 0.000000674 -0.000004018 38 1 -0.000000439 0.000001560 0.000001883 39 1 -0.000000668 0.000002890 0.000000867 40 1 0.000000351 -0.000001595 0.000000151 41 1 -0.000000820 0.000003480 0.000001060 42 1 0.000000425 -0.000003165 0.000003469 43 1 0.000000924 -0.000003737 -0.000002133 44 1 -0.000000592 0.000001003 0.000006253 45 1 0.000000659 -0.000002353 -0.000002510 46 1 -0.000000354 0.000001924 -0.000000789 47 1 0.000000367 -0.000000957 -0.000002285 48 1 -0.000000665 0.000003350 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000041 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= -8.19D-12 DEPred=-4.09D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00083 0.00278 0.00347 0.00447 0.00581 Eigenvalues --- 0.00840 0.00941 0.01318 0.01508 0.01523 Eigenvalues --- 0.01617 0.01842 0.01968 0.02086 0.02103 Eigenvalues --- 0.02148 0.02153 0.02187 0.02192 0.02198 Eigenvalues --- 0.02203 0.02213 0.02223 0.02239 0.02262 Eigenvalues --- 0.02274 0.02281 0.02287 0.02310 0.02477 Eigenvalues --- 0.02495 0.02512 0.02824 0.03032 0.04083 Eigenvalues --- 0.04881 0.05218 0.05286 0.05635 0.05693 Eigenvalues --- 0.05721 0.05832 0.06721 0.07119 0.07281 Eigenvalues --- 0.07775 0.08475 0.08772 0.09239 0.12370 Eigenvalues --- 0.14132 0.15082 0.15459 0.15951 0.15990 Eigenvalues --- 0.16000 0.16002 0.16002 0.16010 0.16011 Eigenvalues --- 0.16035 0.16047 0.16101 0.16307 0.17281 Eigenvalues --- 0.17678 0.20157 0.20376 0.21160 0.22090 Eigenvalues --- 0.22470 0.22779 0.23075 0.23729 0.24068 Eigenvalues --- 0.24234 0.24478 0.24917 0.25005 0.25222 Eigenvalues --- 0.25520 0.25983 0.26510 0.26875 0.27966 Eigenvalues --- 0.28485 0.29316 0.29857 0.30891 0.31771 Eigenvalues --- 0.32613 0.33763 0.34127 0.34187 0.34560 Eigenvalues --- 0.34577 0.34636 0.34944 0.35027 0.35299 Eigenvalues --- 0.35451 0.35479 0.35543 0.35619 0.35677 Eigenvalues --- 0.35701 0.35824 0.35925 0.36206 0.36523 Eigenvalues --- 0.37138 0.39869 0.40873 0.42048 0.42607 Eigenvalues --- 0.42987 0.43507 0.44405 0.45930 0.46146 Eigenvalues --- 0.46532 0.46852 0.47319 0.47573 0.47692 Eigenvalues --- 0.48169 0.49294 0.49971 0.50559 0.52342 Eigenvalues --- 0.52898 0.53397 0.55224 0.56570 0.60460 Eigenvalues --- 0.63941 0.65838 1.30040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.04989521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59374 0.40626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 -0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 -0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90086 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 -0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02897 0.00000 -0.00001 0.00002 0.00001 3.02898 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 -0.00000 0.00002 0.00001 -1.01976 D11 1.05769 0.00000 -0.00000 0.00002 0.00001 1.05770 D12 3.12695 0.00000 -0.00000 0.00002 0.00001 3.12696 D13 1.96667 0.00000 -0.00001 0.00004 0.00003 1.96670 D14 -2.23905 0.00000 -0.00001 0.00004 0.00003 -2.23902 D15 -0.16979 0.00000 -0.00001 0.00004 0.00003 -0.16976 D16 -0.01977 0.00000 -0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 -0.00000 0.00001 -0.00002 -0.00001 -3.01910 D19 0.12977 -0.00000 0.00001 -0.00002 -0.00002 0.12976 D20 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 -0.00000 0.00001 0.00000 -0.92972 D31 1.22382 0.00000 -0.00000 0.00001 0.00000 1.22382 D32 -3.00989 -0.00000 -0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 0.00001 0.00000 -2.99581 D34 -0.84227 0.00000 -0.00000 0.00001 0.00000 -0.84227 D35 1.20720 -0.00000 -0.00000 0.00000 0.00000 1.20721 D36 1.16422 0.00000 -0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 -0.00000 0.00000 0.00000 -2.96542 D38 -0.91595 0.00000 -0.00000 0.00000 0.00000 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 -0.00000 0.00000 0.00000 -3.04299 D49 0.09973 0.00000 -0.00000 0.00001 0.00001 0.09974 D50 1.18182 -0.00000 -0.00000 0.00001 0.00000 1.18182 D51 -1.95864 -0.00000 -0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 -0.00000 0.00001 0.00000 -0.93700 D53 2.20572 0.00000 -0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00001 -0.00001 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00001 -0.00001 -1.28326 D65 -2.25644 -0.00000 0.00000 -0.00001 -0.00001 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00001 -0.00001 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00001 -0.00001 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00001 -0.00001 2.96504 D69 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14035 -0.00000 -0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 -0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 -0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95747 -0.00000 0.00000 -0.00003 -0.00003 -2.95750 D90 0.18418 -0.00000 0.00000 -0.00003 -0.00003 0.18415 D91 0.19221 -0.00000 0.00000 -0.00003 -0.00003 0.19218 D92 -2.94932 -0.00000 0.00000 -0.00003 -0.00003 -2.94935 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 -0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 -0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.795467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549769 2.613157 2 9 0 -3.555810 -0.925780 1.739881 3 9 0 -6.938349 -0.987071 -1.492566 4 8 0 -0.783352 0.307721 -1.220963 5 7 0 -2.204892 2.004743 0.785067 6 7 0 1.569474 -1.036503 0.238548 7 7 0 -1.995511 2.742863 -0.324590 8 7 0 -3.831069 3.466072 0.764902 9 7 0 8.697608 0.778775 -1.731846 10 6 0 -1.506805 -0.179098 -0.116110 11 6 0 -0.867423 -1.537313 0.291547 12 6 0 -1.388676 0.834270 1.047760 13 6 0 -2.976216 -0.397395 -0.489825 14 6 0 -0.783724 -2.490941 -0.902947 15 6 0 0.499034 -1.348829 0.899829 16 6 0 -3.934697 -0.765130 0.452712 17 6 0 -3.419990 -0.236708 -1.803084 18 6 0 2.669534 -0.932278 1.066360 19 6 0 -5.270005 -0.969421 0.152019 20 6 0 -4.751627 -0.432632 -2.158584 21 6 0 -3.307947 2.438364 1.413203 22 6 0 2.416824 -1.173164 2.389461 23 6 0 -5.651475 -0.795730 -1.169786 24 6 0 3.974365 -0.574138 0.479066 25 6 0 -2.994505 3.608087 -0.292218 26 6 0 5.158472 -0.666087 1.222944 27 6 0 4.034983 -0.132633 -0.849042 28 6 0 6.375832 -0.316979 0.660365 29 6 0 5.247867 0.217485 -1.423053 30 6 0 6.421636 0.126957 -0.666857 31 6 0 7.682354 0.487992 -1.256643 32 1 0 -1.519059 -1.968849 1.058445 33 1 0 -0.344505 1.144791 1.133306 34 1 0 -1.720161 0.407365 1.994168 35 1 0 -0.125939 -2.073294 -1.665882 36 1 0 -1.773973 -2.651232 -1.335295 37 1 0 -0.383416 -3.454981 -0.582204 38 1 0 -1.027228 1.242334 -1.341103 39 1 0 -2.694794 0.040889 -2.558926 40 1 0 -5.980316 -1.250636 0.919210 41 1 0 -5.092950 -0.308913 -3.179135 42 1 0 -3.676142 1.985225 2.323182 43 1 0 3.096203 -1.142907 3.228376 44 1 0 -3.115932 4.364882 -1.053813 45 1 0 5.135628 -1.024006 2.246415 46 1 0 3.118272 -0.065558 -1.422788 47 1 0 7.289903 -0.391343 1.238473 48 1 0 5.291620 0.561317 -2.450360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530783 4.239651 6.295573 0.000000 5 N 4.975747 3.365207 6.045178 2.987443 0.000000 6 N 2.561234 5.341797 8.682296 3.077808 4.877879 7 N 5.885705 4.489489 6.301446 2.864041 1.349073 8 N 7.045473 4.507185 5.880632 4.817409 2.186399 9 N 9.345100 12.849305 15.737173 9.506392 11.256214 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114333 6.351533 2.387238 3.818186 12 C 3.569930 2.876330 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953124 4.137479 6.363073 2.816672 5.008022 15 C 1.744472 4.162501 7.821067 2.981011 4.309389 16 C 5.225812 1.351358 3.585428 3.726013 3.282511 17 C 6.219882 3.611906 3.610861 2.754474 3.633055 18 C 2.534955 6.261676 9.942964 4.323409 5.697829 19 C 6.537328 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592574 21 C 5.820734 3.389044 5.775545 4.225169 1.341384 22 C 1.715217 6.012945 10.130352 5.046712 5.833818 23 C 7.481095 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643092 11.097080 5.128708 6.702797 25 C 7.009251 5.000044 6.173348 4.079728 2.086802 26 C 4.698244 8.733463 12.402020 6.498173 7.845011 27 C 4.972983 8.059265 11.025344 4.852689 6.795199 28 C 6.073532 10.008672 13.503761 7.428564 8.890151 29 C 6.290371 9.424221 12.245802 6.035279 7.975820 30 C 6.755829 10.317465 13.431756 7.228525 8.947131 31 C 8.189495 11.716409 14.696817 8.467700 10.209150 32 H 2.789256 2.387615 6.069617 3.304503 4.041601 33 H 3.266067 3.868809 7.410724 2.536899 2.078901 34 H 3.218259 2.282881 6.428939 3.350314 2.061191 35 H 4.400733 4.967899 6.900641 2.509856 5.192262 36 H 4.818384 3.950802 5.428162 3.122467 5.134172 37 H 3.891541 4.674721 7.063037 3.837432 5.915724 38 H 5.159532 4.537280 6.319378 0.973350 2.547304 39 H 6.419171 4.489492 4.494617 2.348394 3.908838 40 H 6.954879 2.580167 2.608440 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773606 5.422986 42 H 5.678570 2.971308 5.834078 4.872701 2.128557 43 H 2.451321 6.819974 11.090709 6.078807 6.631673 44 H 7.964977 5.999111 6.591417 4.682886 3.127575 45 H 4.423837 8.706740 12.639710 6.987884 8.074162 46 H 4.905135 7.435444 10.098995 3.924633 6.123467 47 H 6.774302 10.870442 14.500228 8.468468 9.802956 48 H 7.116546 9.901848 12.364749 6.203307 8.291511 6 7 8 9 10 6 N 0.000000 7 N 5.225883 0.000000 8 N 7.050964 2.253730 0.000000 9 N 7.614984 10.962701 13.054619 0.000000 10 C 3.213163 2.969874 4.411990 10.375845 0.000000 11 C 2.488390 4.469017 5.834478 10.047298 1.555552 12 C 3.592390 2.427822 3.601621 10.462429 1.547728 13 C 4.647826 3.293980 4.151083 11.798481 1.531824 14 C 2.992648 5.403298 6.895944 10.063486 2.546876 15 C 1.296412 4.946099 6.476980 8.869556 2.534520 16 C 5.515017 4.082971 4.243969 12.912438 2.561572 17 C 5.450017 3.618415 4.524834 12.160282 2.551367 18 C 1.380677 6.099513 7.854566 6.862604 4.405375 19 C 6.840356 4.972979 4.703165 14.202090 3.854631 20 C 6.787284 4.587317 4.959243 13.510423 3.842506 21 C 6.102766 2.198893 1.322927 12.521139 3.526190 22 C 2.315838 6.493846 7.949709 7.761668 4.760349 23 C 7.360943 5.157719 5.021937 14.446147 4.320736 24 C 2.460718 6.876612 8.793737 5.387720 5.527524 25 C 6.533287 1.321987 1.355548 12.115405 4.072718 26 C 3.739939 8.074359 9.904362 4.831552 6.815874 27 C 2.842282 6.701522 8.799448 4.832192 5.590238 28 C 4.878189 8.967283 10.885920 3.509129 7.921988 29 C 4.226580 7.749238 9.887748 3.508719 6.891370 30 C 5.071181 8.820912 10.877389 2.595980 7.953438 31 C 6.475105 9.980693 12.062940 1.158064 9.283667 32 H 3.328744 4.933561 5.913538 10.941455 2.140781 33 H 3.036766 2.721234 4.204783 9.492253 2.159784 34 H 3.998581 3.302576 3.914425 11.070276 2.200621 35 H 2.752493 5.337578 7.093750 9.273275 2.810082 36 H 4.032738 5.492437 6.787038 11.026160 2.769339 37 H 3.215035 6.409250 7.848693 10.085205 3.494375 38 H 3.798849 2.054862 4.152324 9.743716 1.936768 39 H 5.212544 3.575181 4.906204 11.446194 2.725264 40 H 7.583435 5.777001 5.185596 15.052842 4.715123 41 H 7.523154 5.201528 5.603418 13.908889 4.717988 42 H 6.402579 3.226334 2.155260 13.077020 3.916690 43 H 3.358764 7.324503 8.677471 7.724791 5.770806 44 H 7.266236 2.101917 2.151048 12.364449 4.910838 45 H 4.092571 8.464781 10.136929 5.635981 7.100515 46 H 2.470131 5.936670 8.096404 5.651319 4.807457 47 H 5.842892 9.923977 11.780490 3.489069 8.902921 48 H 4.861854 7.898122 10.099454 3.487736 7.226031 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839905 4.494284 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426072 5.880672 4.269963 2.216375 19 C 4.441250 4.372684 2.449622 4.853318 5.829664 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797945 2.527898 3.431193 6.002858 5.394394 22 C 3.914093 4.506859 6.162547 4.777027 2.434704 23 C 5.056936 5.074039 2.788912 5.161390 6.512909 24 C 4.940221 5.573979 7.020012 5.312580 3.585404 25 C 5.598250 3.473944 4.010395 6.516033 6.180357 26 C 6.159378 6.719145 8.317386 6.569565 4.720265 27 C 5.225672 5.826563 7.025386 5.365114 4.128029 28 C 7.354590 7.858947 9.422856 7.643906 5.971501 29 C 6.589078 7.108379 8.299671 6.632207 5.513669 30 C 7.537819 8.027527 9.414134 7.669833 6.301561 31 C 8.921740 9.365563 10.722735 8.981849 7.721682 32 H 1.094982 2.806170 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034241 35 H 2.160695 4.172803 3.509391 1.090494 2.738304 36 H 2.170084 4.239827 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722317 38 H 3.227618 2.450271 2.685505 3.766778 3.750383 39 H 3.735667 3.917089 2.133652 3.578354 4.908649 40 H 5.159246 5.044454 3.426079 5.644749 6.480123 41 H 5.604434 5.735430 3.423563 5.339636 6.999261 42 H 4.942137 2.860751 3.752303 6.229771 5.529371 43 H 4.948824 5.364556 7.159266 5.825707 3.494256 44 H 6.457685 4.457044 4.797591 7.243222 7.037840 45 H 6.334162 6.888868 8.583802 6.863607 4.839092 46 H 4.581569 5.217843 6.174409 4.623666 3.728504 47 H 8.291675 8.766768 10.410583 8.612632 6.866394 48 H 7.060886 7.545708 8.551020 6.972845 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402607 4.184862 6.871085 4.129559 4.804633 22 C 6.652767 7.247260 1.368387 8.008433 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745873 1.475047 9.258596 9.117026 25 C 4.534744 4.152855 7.385255 5.131163 4.785208 26 C 9.126269 9.106657 2.508024 10.487708 10.473743 27 C 8.100026 7.516491 2.484482 9.396017 8.888724 28 C 10.322353 10.101146 3.778898 11.675171 11.479556 29 C 9.423562 8.688064 3.763899 10.701179 10.047564 30 C 10.454803 9.913671 4.266649 11.771452 11.286284 31 C 11.808814 11.139382 5.704549 13.109996 12.500598 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123165 4.470966 3.661029 5.449163 5.722546 34 H 2.941938 4.209913 4.682402 4.229710 5.209676 35 H 4.550425 3.773942 4.072068 5.566391 4.932699 36 H 3.379804 2.959412 5.335495 4.154856 3.803474 37 H 4.573614 4.590055 4.289790 5.531351 5.540834 38 H 3.962456 2.850667 4.918421 5.012228 4.164725 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336159 4.693471 7.096410 3.998035 5.204702 43 H 7.568394 8.282364 2.213758 8.915577 9.545275 44 H 5.408975 4.672097 8.125679 5.877828 5.187693 45 H 9.249604 9.498256 2.735427 10.614455 10.840274 46 H 7.331526 6.551548 2.673655 8.582551 7.912740 47 H 11.258276 11.134486 4.655109 12.620057 12.511600 48 H 9.762797 8.771998 4.633949 10.984692 10.096529 21 22 23 24 25 21 C 0.000000 22 C 6.838802 0.000000 23 C 4.756398 8.826559 0.000000 24 C 7.935985 2.536607 9.768553 0.000000 25 C 2.091640 7.702873 5.217588 8.164009 0.000000 26 C 9.019648 3.022337 11.072349 1.401398 9.329271 27 C 8.102247 3.766835 9.714425 1.400883 7.982277 28 C 10.096250 4.404154 12.175171 2.421992 10.203763 29 C 9.283243 4.948128 10.949266 2.422092 8.983968 30 C 10.214404 5.202876 12.118759 2.791740 10.046011 31 C 11.476878 6.616594 13.395764 4.229655 11.165143 32 H 4.769644 4.230354 4.839224 5.697246 5.924817 33 H 3.245560 3.817824 6.101950 4.694186 3.888759 34 H 2.642639 4.446231 5.187801 5.973818 4.134748 35 H 6.321471 4.870491 5.692963 4.864234 6.511046 36 H 5.984255 5.798385 4.301779 6.375706 6.461949 37 H 6.875030 4.677480 5.930373 5.330648 7.535835 38 H 3.770725 5.622564 5.056354 5.623924 3.250712 39 H 4.679920 7.217278 3.372181 7.354274 4.237062 40 H 4.581955 8.525233 2.163095 9.987345 5.830078 41 H 5.641218 9.388977 2.141594 9.781053 5.299119 42 H 1.081186 6.863239 4.882261 8.275347 3.152559 43 H 7.558670 1.079931 9.797257 2.941661 8.489008 44 H 3.136003 8.552045 5.751030 8.775873 1.080514 45 H 9.163853 2.726647 11.317426 2.162044 9.695360 46 H 7.457129 4.031385 8.803728 2.146765 7.220797 47 H 10.970514 5.067831 13.169757 3.406303 11.140355 48 H 9.612647 5.890394 11.101026 3.406751 9.088468 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152851 8.075670 7.531878 8.391884 33 H 5.793968 4.974076 6.893720 6.218480 7.075114 34 H 7.004475 6.441826 8.237039 7.763174 8.570212 35 H 6.184703 4.663332 7.125244 5.846746 6.979248 36 H 7.651417 6.350099 8.709232 7.585742 8.679468 37 H 6.461347 5.534568 7.555029 6.775351 7.690656 38 H 6.962707 5.268647 7.825767 6.358762 7.562027 39 H 8.745064 6.945769 9.631623 8.025414 9.311103 40 H 11.158250 10.231464 12.394076 11.563463 12.578625 41 H 11.162326 9.422291 12.094412 10.502068 11.793525 42 H 9.289261 8.602894 10.445444 9.838553 10.693859 43 H 2.915830 4.304335 4.246505 5.302463 5.276732 44 H 9.947865 8.450157 10.721558 9.342932 10.443895 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400815 3.328654 0.000000 34 H 9.948947 2.561721 1.782501 0.000000 35 H 8.227825 3.061641 4.270749 4.700125 0.000000 36 H 9.964087 2.502123 4.748385 4.521419 1.777446 37 H 9.003252 2.487971 4.909419 4.831386 1.774742 38 H 8.742596 4.038741 2.568720 3.507329 3.451260 39 H 10.468097 4.301951 4.513872 4.670640 3.444752 40 H 13.943662 4.520844 6.127502 4.696107 6.452379 41 H 12.943702 5.786638 6.577092 6.217059 5.483992 42 H 12.003011 4.678383 3.636199 2.534513 6.707320 43 H 6.618761 5.166375 4.632640 5.208068 5.933092 44 H 11.474946 6.864969 4.778419 5.186551 7.124942 45 H 4.587305 6.825603 5.997878 7.008158 6.640117 46 H 4.600529 5.593199 4.470949 5.942195 3.822958 47 H 2.674482 8.950907 7.788128 9.076907 8.139960 48 H 2.673190 8.068383 6.704402 8.303168 6.075075 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801582 0.000000 39 H 3.097208 4.633682 2.389004 0.000000 40 H 4.973709 6.199893 5.988071 4.955817 0.000000 41 H 4.461144 6.230691 4.723857 2.501634 4.297754 42 H 6.204791 6.991362 4.582097 5.345883 4.213211 43 H 6.842570 5.654552 6.600924 8.272236 9.366273 44 H 7.148842 8.296946 3.767695 4.597786 6.605419 45 H 7.951044 6.661123 7.482471 9.248827 11.197189 46 H 5.534205 4.945360 4.347692 5.924009 9.469619 47 H 9.689439 8.460529 8.859897 10.691176 13.301843 48 H 7.841330 7.199076 6.451517 8.004089 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127472 0.000000 43 H 10.431394 7.514603 0.000000 44 H 5.501814 4.169017 9.341494 0.000000 45 H 11.600507 9.311748 2.266635 10.393260 0.000000 46 H 8.400485 8.025090 4.774358 7.657039 4.295509 47 H 13.147513 11.272923 4.702305 11.668661 2.461119 48 H 10.446421 10.258410 6.322363 9.332972 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906104942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2598. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2598. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000781 -0.000003044 -0.000001957 2 9 0.000000537 -0.000002418 -0.000000139 3 9 -0.000000362 0.000001282 0.000000705 4 8 -0.000000302 0.000001412 0.000000650 5 7 0.000000004 -0.000001219 0.000003067 6 7 0.000000105 -0.000000167 -0.000001573 7 7 -0.000000340 0.000000248 0.000004023 8 7 -0.000000161 -0.000001324 0.000005220 9 7 -0.000000539 0.000002749 -0.000001208 10 6 -0.000000064 0.000000066 0.000000329 11 6 0.000000258 -0.000000512 -0.000001513 12 6 0.000000186 -0.000001387 0.000001478 13 6 -0.000000119 0.000000333 0.000000418 14 6 -0.000000063 0.000001060 -0.000002715 15 6 0.000000349 -0.000001152 -0.000001715 16 6 0.000000201 -0.000000857 0.000000232 17 6 -0.000000454 0.000001909 0.000000692 18 6 0.000000365 -0.000001074 -0.000001713 19 6 0.000000083 -0.000000603 0.000000270 20 6 -0.000000542 0.000002258 0.000000809 21 6 0.000000292 -0.000001981 0.000004079 22 6 0.000000722 -0.000002834 -0.000002001 23 6 -0.000000182 0.000000970 0.000000648 24 6 0.000000148 -0.000000301 -0.000001639 25 6 -0.000000224 0.000000189 0.000005275 26 6 0.000000337 -0.000001157 -0.000002059 27 6 -0.000000222 0.000001326 -0.000001072 28 6 0.000000214 -0.000000362 -0.000001914 29 6 -0.000000471 0.000002130 -0.000001059 30 6 -0.000000229 0.000001253 -0.000001355 31 6 -0.000000239 0.000002113 -0.000001371 32 1 0.000000404 -0.000001453 -0.000001898 33 1 0.000000219 -0.000001430 0.000001611 34 1 0.000000491 -0.000002580 0.000001041 35 1 -0.000000285 0.000001993 -0.000002405 36 1 -0.000000160 0.000001479 -0.000002676 37 1 0.000000101 0.000000666 -0.000004019 38 1 -0.000000433 0.000001545 0.000001893 39 1 -0.000000688 0.000002908 0.000000865 40 1 0.000000337 -0.000001595 0.000000152 41 1 -0.000000806 0.000003483 0.000001060 42 1 0.000000439 -0.000003155 0.000003508 43 1 0.000000935 -0.000003746 -0.000002099 44 1 -0.000000621 0.000001028 0.000006250 45 1 0.000000668 -0.000002391 -0.000002500 46 1 -0.000000352 0.000001956 -0.000000799 47 1 0.000000361 -0.000000991 -0.000002275 48 1 -0.000000680 0.000003378 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000030 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= 2.36D-11 DEPred=-1.80D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00271 0.00314 0.00454 0.00588 Eigenvalues --- 0.00837 0.00937 0.01291 0.01504 0.01519 Eigenvalues --- 0.01620 0.01843 0.01973 0.02086 0.02103 Eigenvalues --- 0.02148 0.02153 0.02187 0.02192 0.02197 Eigenvalues --- 0.02203 0.02213 0.02222 0.02239 0.02261 Eigenvalues --- 0.02274 0.02280 0.02287 0.02310 0.02472 Eigenvalues --- 0.02505 0.02510 0.02828 0.03027 0.04083 Eigenvalues --- 0.04877 0.05203 0.05277 0.05634 0.05696 Eigenvalues --- 0.05722 0.05834 0.06711 0.07080 0.07206 Eigenvalues --- 0.07774 0.08466 0.08772 0.09233 0.12317 Eigenvalues --- 0.13994 0.15025 0.15459 0.15950 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16036 0.16046 0.16101 0.16304 0.17273 Eigenvalues --- 0.17639 0.20079 0.20375 0.21103 0.22088 Eigenvalues --- 0.22455 0.22772 0.23059 0.23716 0.24058 Eigenvalues --- 0.24230 0.24451 0.24917 0.25005 0.25220 Eigenvalues --- 0.25501 0.25983 0.26503 0.26856 0.27978 Eigenvalues --- 0.28371 0.29318 0.29804 0.30910 0.31672 Eigenvalues --- 0.32587 0.33719 0.34114 0.34162 0.34558 Eigenvalues --- 0.34577 0.34627 0.34947 0.34994 0.35286 Eigenvalues --- 0.35452 0.35479 0.35539 0.35618 0.35670 Eigenvalues --- 0.35699 0.35831 0.35927 0.36206 0.36511 Eigenvalues --- 0.37082 0.39800 0.40822 0.42063 0.42562 Eigenvalues --- 0.42942 0.43461 0.44389 0.45874 0.46124 Eigenvalues --- 0.46546 0.46833 0.47303 0.47557 0.47694 Eigenvalues --- 0.48169 0.49219 0.49931 0.50481 0.52318 Eigenvalues --- 0.52895 0.53345 0.55220 0.56570 0.60428 Eigenvalues --- 0.63744 0.65769 1.30027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.57112548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72771 0.27229 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 -0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 -0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 -0.00000 0.00000 -0.00000 1.05770 D12 3.12696 0.00000 -0.00000 0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00001 0.00000 -0.00001 1.96669 D14 -2.23902 -0.00000 -0.00001 0.00000 -0.00001 -2.23903 D15 -0.16976 0.00000 -0.00001 0.00000 -0.00001 -0.16977 D16 -0.01977 0.00000 -0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12976 -0.00000 0.00000 -0.00000 0.00000 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 -0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 -0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 -0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 -0.00000 2.20573 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00001 0.00000 0.00001 -2.95749 D90 0.18415 0.00000 0.00001 0.00000 0.00001 0.18416 D91 0.19218 0.00000 0.00001 0.00000 0.00001 0.19219 D92 -2.94935 0.00000 0.00001 0.00000 0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D106 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 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=-3.344296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549763 2.613160 2 9 0 -3.555810 -0.925782 1.739881 3 9 0 -6.938347 -0.987072 -1.492568 4 8 0 -0.783350 0.307722 -1.220959 5 7 0 -2.204895 2.004744 0.785066 6 7 0 1.569475 -1.036500 0.238550 7 7 0 -1.995511 2.742865 -0.324589 8 7 0 -3.831079 3.466066 0.764892 9 7 0 8.697609 0.778771 -1.731849 10 6 0 -1.506805 -0.179096 -0.116108 11 6 0 -0.867422 -1.537311 0.291551 12 6 0 -1.388678 0.834272 1.047763 13 6 0 -2.976215 -0.397394 -0.489824 14 6 0 -0.783724 -2.490940 -0.902942 15 6 0 0.499035 -1.348826 0.899831 16 6 0 -3.934696 -0.765131 0.452712 17 6 0 -3.419988 -0.236707 -1.803083 18 6 0 2.669535 -0.932277 1.066361 19 6 0 -5.270004 -0.969423 0.152019 20 6 0 -4.751626 -0.432631 -2.158584 21 6 0 -3.307955 2.438361 1.413197 22 6 0 2.416826 -1.173161 2.389462 23 6 0 -5.651474 -0.795730 -1.169787 24 6 0 3.974366 -0.574138 0.479066 25 6 0 -2.994508 3.608085 -0.292223 26 6 0 5.158474 -0.666097 1.222940 27 6 0 4.034982 -0.132624 -0.849040 28 6 0 6.375835 -0.316991 0.660360 29 6 0 5.247867 0.217493 -1.423051 30 6 0 6.421637 0.126955 -0.666859 31 6 0 7.682355 0.487989 -1.256645 32 1 0 -1.519058 -1.968847 1.058450 33 1 0 -0.344507 1.144794 1.133310 34 1 0 -1.720164 0.407367 1.994170 35 1 0 -0.125941 -2.073294 -1.665878 36 1 0 -1.773974 -2.651232 -1.335289 37 1 0 -0.383415 -3.454979 -0.582198 38 1 0 -1.027226 1.242336 -1.341100 39 1 0 -2.694793 0.040893 -2.558924 40 1 0 -5.980315 -1.250639 0.919208 41 1 0 -5.092948 -0.308911 -3.179135 42 1 0 -3.676154 1.985220 2.323173 43 1 0 3.096207 -1.142905 3.228377 44 1 0 -3.115933 4.364880 -1.053819 45 1 0 5.135631 -1.024025 2.246408 46 1 0 3.118270 -0.065541 -1.422783 47 1 0 7.289907 -0.391363 1.238465 48 1 0 5.291618 0.561333 -2.450356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741558 4.679107 0.000000 4 O 4.530781 4.239651 6.295574 0.000000 5 N 4.975747 3.365208 6.045176 2.987442 0.000000 6 N 2.561234 5.341797 8.682295 3.077806 4.877880 7 N 5.885703 4.489492 6.301447 2.864041 1.349073 8 N 7.045475 4.507184 5.880619 4.817405 2.186399 9 N 9.345100 12.849307 15.737172 9.506392 11.256219 10 C 3.802520 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387238 3.818186 12 C 3.569929 2.876331 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826755 14 C 3.953124 4.137474 6.363071 2.816672 5.008021 15 C 1.744472 4.162501 7.821067 2.981009 4.309390 16 C 5.225813 1.351358 3.585428 3.726013 3.282511 17 C 6.219883 3.611906 3.610861 2.754474 3.633053 18 C 2.534955 6.261677 9.942964 4.323407 5.697832 19 C 6.537329 2.337022 2.342722 4.862739 4.317559 20 C 7.374200 4.107457 2.352176 4.144209 4.592571 21 C 5.820736 3.389043 5.775535 4.225166 1.341384 22 C 1.715217 6.012947 10.130353 5.046711 5.833822 23 C 7.481096 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643093 11.097080 5.128707 6.702801 25 C 7.009250 5.000046 6.173344 4.079726 2.086802 26 C 4.698244 8.733465 12.402020 6.498173 7.845020 27 C 4.972983 8.059264 11.025343 4.852686 6.795198 28 C 6.073532 10.008675 13.503761 7.428564 8.890160 29 C 6.290370 9.424221 12.245800 6.035276 7.975820 30 C 6.755829 10.317466 13.431755 7.228524 8.947136 31 C 8.189495 11.716411 14.696816 8.467700 10.209155 32 H 2.789256 2.387612 6.069619 3.304503 4.041601 33 H 3.266065 3.868809 7.410723 2.536899 2.078901 34 H 3.218260 2.282881 6.428938 3.350314 2.061191 35 H 4.400734 4.967895 6.900638 2.509856 5.192261 36 H 4.818384 3.950796 5.428160 3.122469 5.134171 37 H 3.891542 4.674717 7.063036 3.837432 5.915723 38 H 5.159529 4.537281 6.319380 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348395 3.908835 40 H 6.954880 2.580167 2.608440 5.832431 4.986914 41 H 8.326443 5.190380 2.590350 4.773607 5.422983 42 H 5.678574 2.971303 5.834064 4.872698 2.128557 43 H 2.451321 6.819977 11.090711 6.078805 6.631677 44 H 7.964975 5.999113 6.591414 4.682884 3.127576 45 H 4.423837 8.706743 12.639710 6.987885 8.074174 46 H 4.905134 7.435443 10.098993 3.924628 6.123461 47 H 6.774302 10.870446 14.500228 8.468469 9.802967 48 H 7.116546 9.901847 12.364747 6.203304 8.291508 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050966 2.253730 0.000000 9 N 7.614984 10.962703 13.054627 0.000000 10 C 3.213163 2.969875 4.411986 10.375846 0.000000 11 C 2.488390 4.469017 5.834474 10.047298 1.555552 12 C 3.592392 2.427822 3.601621 10.462433 1.547728 13 C 4.647825 3.293981 4.151075 11.798481 1.531824 14 C 2.992647 5.403298 6.895938 10.063486 2.546875 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082974 4.243963 12.912439 2.561572 17 C 5.450016 3.618415 4.524823 12.160281 2.551367 18 C 1.380677 6.099513 7.854571 6.862604 4.405375 19 C 6.840355 4.972982 4.703157 14.202090 3.854631 20 C 6.787283 4.587317 4.959229 13.510422 3.842506 21 C 6.102768 2.198893 1.322927 12.521147 3.526187 22 C 2.315838 6.493847 7.949715 7.761667 4.760349 23 C 7.360943 5.157721 5.021925 14.446146 4.320736 24 C 2.460718 6.876613 8.793743 5.387720 5.527525 25 C 6.533286 1.321987 1.355548 12.115409 4.072717 26 C 3.739939 8.074365 9.904375 4.831552 6.815876 27 C 2.842283 6.701517 8.799447 4.832192 5.590237 28 C 4.878188 8.967289 10.885933 3.509130 7.921990 29 C 4.226581 7.749235 9.887748 3.508719 6.891369 30 C 5.071181 8.820914 10.877397 2.595980 7.953439 31 C 6.475105 9.980696 12.062948 1.158064 9.283668 32 H 3.328744 4.933562 5.913535 10.941456 2.140781 33 H 3.036770 2.721233 4.204784 9.492259 2.159784 34 H 3.998584 3.302576 3.914425 11.070282 2.200621 35 H 2.752493 5.337578 7.093744 9.273276 2.810082 36 H 4.032738 5.492438 6.787030 11.026161 2.769339 37 H 3.215034 6.409250 7.848688 10.085204 3.494375 38 H 3.798847 2.054862 4.152321 9.743715 1.936768 39 H 5.212544 3.575179 4.906192 11.446193 2.725264 40 H 7.583435 5.777004 5.185590 15.052843 4.715123 41 H 7.523153 5.201528 5.603402 13.908887 4.717988 42 H 6.402583 3.226334 2.155260 13.077031 3.916686 43 H 3.358764 7.324503 8.677479 7.724790 5.770807 44 H 7.266235 2.101917 2.151048 12.364452 4.910836 45 H 4.092569 8.464790 10.136947 5.635981 7.100517 46 H 2.470133 5.936660 8.096396 5.651319 4.807454 47 H 5.842891 9.923986 11.780507 3.489070 8.902924 48 H 4.861855 7.898115 10.099450 3.487736 7.226030 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889855 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839901 4.494284 17 C 3.548895 3.660674 1.395495 3.583533 4.888895 18 C 3.671031 4.426075 5.880672 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853315 5.829664 20 C 4.723400 4.816131 2.436818 4.643007 6.145140 21 C 4.797943 2.527898 3.431187 6.002853 5.394395 22 C 3.914093 4.506863 6.162548 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161389 6.512909 24 C 4.940221 5.573983 7.020012 5.312579 3.585403 25 C 5.598249 3.473944 4.010392 6.516030 6.180356 26 C 6.159377 6.719152 8.317387 6.569561 4.720264 27 C 5.225674 5.826564 7.025385 5.365117 4.128029 28 C 7.354589 7.858954 9.422857 7.643903 5.971500 29 C 6.589079 7.108380 8.299670 6.632209 5.513669 30 C 7.537819 8.027531 9.414134 7.669833 6.301561 31 C 8.921740 9.365568 10.722735 8.981849 7.721682 32 H 1.094982 2.806170 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642767 34 H 2.721737 1.089870 2.897504 4.203613 3.034243 35 H 2.160695 4.172804 3.509389 1.090494 2.738305 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722317 38 H 3.227618 2.450271 2.685506 3.766778 3.750381 39 H 3.735668 3.917088 2.133652 3.578357 4.908650 40 H 5.159245 5.044453 3.426079 5.644745 6.480123 41 H 5.604435 5.735429 3.423563 5.339636 6.999261 42 H 4.942133 2.860751 3.752294 6.229765 5.529373 43 H 4.948824 5.364559 7.159267 5.825706 3.494256 44 H 6.457683 4.457044 4.797589 7.243219 7.037839 45 H 6.334160 6.888878 8.583804 6.863600 4.839090 46 H 4.581571 5.217839 6.174406 4.623673 3.728506 47 H 8.291674 8.766777 10.410585 8.612627 6.866393 48 H 7.060888 7.545707 8.551018 6.972850 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634786 6.767557 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402601 4.184853 6.871090 4.129552 4.804622 22 C 6.652768 7.247260 1.368387 8.008434 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745873 1.475047 9.258596 9.117026 25 C 4.534744 4.152850 7.385257 5.131162 4.785202 26 C 9.126270 9.106657 2.508024 10.487709 10.473743 27 C 8.100025 7.516490 2.484482 9.396017 8.888723 28 C 10.322355 10.101146 3.778898 11.675172 11.479556 29 C 9.423561 8.688062 3.763899 10.701179 10.047563 30 C 10.454803 9.913670 4.266649 11.771452 11.286283 31 C 11.808814 11.139381 5.704549 13.109996 12.500596 32 H 2.766073 3.847365 4.314957 3.986234 4.812355 33 H 4.123165 4.470965 3.661033 5.449162 5.722545 34 H 2.941938 4.209912 4.682407 4.229709 5.209675 35 H 4.550421 3.773940 4.072068 5.566388 4.932697 36 H 3.379800 2.959413 5.335495 4.154852 3.803474 37 H 4.573611 4.590056 4.289788 5.531348 5.540834 38 H 3.962457 2.850668 4.918419 5.012230 4.164727 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336150 4.693460 7.096417 3.998022 5.204688 43 H 7.568396 8.282365 2.213758 8.915579 9.545276 44 H 5.408976 4.672092 8.125680 5.877827 5.187688 45 H 9.249606 9.498256 2.735426 10.614457 10.840274 46 H 7.331524 6.551546 2.673655 8.582549 7.912738 47 H 11.258278 11.134486 4.655109 12.620059 12.511600 48 H 9.762796 8.771996 4.633949 10.984691 10.096526 21 22 23 24 25 21 C 0.000000 22 C 6.838809 0.000000 23 C 4.756388 8.826560 0.000000 24 C 7.935991 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217584 8.164012 0.000000 26 C 9.019661 3.022337 11.072349 1.401398 9.329280 27 C 8.102247 3.766835 9.714423 1.400883 7.982273 28 C 10.096263 4.404154 12.175171 2.421992 10.203772 29 C 9.283245 4.948128 10.949264 2.422092 8.983965 30 C 10.214411 5.202876 12.118758 2.791740 10.046015 31 C 11.476887 6.616594 13.395763 4.229656 11.165147 32 H 4.769641 4.230354 4.839225 5.697246 5.924816 33 H 3.245562 3.817827 6.101949 4.694192 3.888759 34 H 2.642640 4.446236 5.187799 5.973824 4.134748 35 H 6.321467 4.870491 5.692960 4.864234 6.511043 36 H 5.984248 5.798385 4.301777 6.375705 6.461946 37 H 6.875027 4.677479 5.930371 5.330646 7.535833 38 H 3.770723 5.622562 5.056355 5.623922 3.250710 39 H 4.679911 7.217278 3.372181 7.354273 4.237055 40 H 4.581948 8.525235 2.163095 9.987346 5.830078 41 H 5.641207 9.388978 2.141594 9.781051 5.299111 42 H 1.081186 6.863248 4.882247 8.275355 3.152559 43 H 7.558679 1.079931 9.797259 2.941661 8.489012 44 H 3.136003 8.552047 5.751027 8.775875 1.080514 45 H 9.163870 2.726648 11.317426 2.162044 9.695373 46 H 7.457123 4.031384 8.803726 2.146765 7.220786 47 H 10.970531 5.067831 13.169758 3.406303 11.140367 48 H 9.612644 5.890394 11.101024 3.406751 9.088461 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531879 8.391884 33 H 5.793977 4.974077 6.893729 6.218482 7.075120 34 H 7.004483 6.441827 8.237047 7.763176 8.570218 35 H 6.184700 4.663336 7.125242 5.846749 6.979249 36 H 7.651414 6.350102 8.709230 7.585745 8.679468 37 H 6.461341 5.534572 7.555024 6.775354 7.690654 38 H 6.962708 5.268642 7.825768 6.358758 7.562026 39 H 8.745063 6.945767 9.631623 8.025412 9.311102 40 H 11.158252 10.231464 12.394077 11.563462 12.578625 41 H 11.162325 9.422289 12.094411 10.502065 11.793523 42 H 9.289276 8.602896 10.445459 9.838557 10.693869 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947873 8.450152 10.721566 9.342927 10.443898 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400822 3.328654 0.000000 34 H 9.948953 2.561720 1.782501 0.000000 35 H 8.227826 3.061642 4.270752 4.700125 0.000000 36 H 9.964088 2.502123 4.748386 4.521418 1.777446 37 H 9.003251 2.487971 4.909420 4.831386 1.774742 38 H 8.742595 4.038741 2.568720 3.507329 3.451260 39 H 10.468096 4.301953 4.513871 4.670639 3.444752 40 H 13.943663 4.520844 6.127501 4.696106 6.452375 41 H 12.943701 5.786640 6.577091 6.217058 5.483991 42 H 12.003022 4.678379 3.636201 2.534513 6.707315 43 H 6.618761 5.166375 4.632643 5.208074 5.933092 44 H 11.474949 6.864968 4.778418 5.186551 7.124939 45 H 4.587305 6.825601 5.997890 7.008169 6.640112 46 H 4.600529 5.593201 4.470945 5.942193 3.822966 47 H 2.674482 8.950906 7.788139 9.076918 8.139956 48 H 2.673190 8.068385 6.704401 8.303168 6.075081 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964534 4.801582 0.000000 39 H 3.097212 4.633684 2.389005 0.000000 40 H 4.973704 6.199890 5.988072 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297755 42 H 6.204782 6.991357 4.582095 5.345872 4.213200 43 H 6.842569 5.654550 6.600922 8.272237 9.366275 44 H 7.148839 8.296944 3.767693 4.597779 6.605420 45 H 7.951038 6.661113 7.482473 9.248827 11.197191 46 H 5.534212 4.945369 4.347684 5.924006 9.469617 47 H 9.689435 8.460522 8.859899 10.691175 13.301845 48 H 7.841335 7.199082 6.451512 8.004087 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127457 0.000000 43 H 10.431395 7.514614 0.000000 44 H 5.501807 4.169017 9.341497 0.000000 45 H 11.600506 9.311767 2.266638 10.393272 0.000000 46 H 8.400483 8.025086 4.774357 7.657027 4.295509 47 H 13.147512 11.272942 4.702306 11.668672 2.461120 48 H 10.446418 10.258410 6.322362 9.332963 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907921656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3344 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000815 -0.000003302 -0.000002003 2 9 0.000000491 -0.000002392 -0.000000132 3 9 -0.000000341 0.000001275 0.000000712 4 8 -0.000000389 0.000001413 0.000000658 5 7 0.000000061 -0.000001060 0.000002966 6 7 0.000000229 -0.000000278 -0.000001567 7 7 -0.000000389 0.000000077 0.000004107 8 7 -0.000000076 -0.000000963 0.000005420 9 7 -0.000000492 0.000002759 -0.000001224 10 6 -0.000000007 0.000000012 0.000000361 11 6 0.000000187 -0.000000459 -0.000001538 12 6 0.000000137 -0.000001289 0.000001486 13 6 -0.000000150 0.000000331 0.000000339 14 6 -0.000000049 0.000001002 -0.000002750 15 6 0.000000242 -0.000000992 -0.000001637 16 6 0.000000223 -0.000000886 0.000000224 17 6 -0.000000430 0.000001928 0.000000759 18 6 0.000000386 -0.000001142 -0.000001730 19 6 0.000000126 -0.000000594 0.000000316 20 6 -0.000000525 0.000002253 0.000000817 21 6 0.000000341 -0.000002190 0.000003957 22 6 0.000000733 -0.000002637 -0.000001992 23 6 -0.000000238 0.000000991 0.000000602 24 6 0.000000137 -0.000000317 -0.000001654 25 6 -0.000000326 0.000000012 0.000005218 26 6 0.000000316 -0.000001094 -0.000002072 27 6 -0.000000229 0.000001254 -0.000001047 28 6 0.000000199 -0.000000350 -0.000001835 29 6 -0.000000473 0.000002088 -0.000001052 30 6 -0.000000203 0.000001273 -0.000001409 31 6 -0.000000305 0.000002106 -0.000001346 32 1 0.000000456 -0.000001437 -0.000001933 33 1 0.000000186 -0.000001446 0.000001604 34 1 0.000000503 -0.000002588 0.000001025 35 1 -0.000000278 0.000002006 -0.000002391 36 1 -0.000000148 0.000001479 -0.000002666 37 1 0.000000107 0.000000656 -0.000004014 38 1 -0.000000436 0.000001536 0.000001887 39 1 -0.000000666 0.000002892 0.000000863 40 1 0.000000327 -0.000001591 0.000000145 41 1 -0.000000815 0.000003470 0.000001055 42 1 0.000000438 -0.000003112 0.000003529 43 1 0.000000920 -0.000003716 -0.000002109 44 1 -0.000000616 0.000001051 0.000006247 45 1 0.000000668 -0.000002347 -0.000002494 46 1 -0.000000345 0.000001922 -0.000000801 47 1 0.000000361 -0.000000947 -0.000002284 48 1 -0.000000661 0.000003344 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000071 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= -2.64D-11 DEPred=-3.34D-12 R= 7.89D+00 Trust test= 7.89D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00065 0.00272 0.00436 0.00478 0.00573 Eigenvalues --- 0.00840 0.00940 0.01319 0.01507 0.01515 Eigenvalues --- 0.01613 0.01843 0.01967 0.02088 0.02104 Eigenvalues --- 0.02148 0.02153 0.02187 0.02191 0.02197 Eigenvalues --- 0.02203 0.02213 0.02222 0.02239 0.02262 Eigenvalues --- 0.02274 0.02281 0.02289 0.02311 0.02466 Eigenvalues --- 0.02502 0.02572 0.02822 0.03023 0.04085 Eigenvalues --- 0.04875 0.05181 0.05286 0.05636 0.05698 Eigenvalues --- 0.05727 0.05828 0.06733 0.07096 0.07199 Eigenvalues --- 0.07777 0.08478 0.08769 0.09236 0.12318 Eigenvalues --- 0.14120 0.15042 0.15411 0.15953 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16011 Eigenvalues --- 0.16030 0.16044 0.16100 0.16304 0.17270 Eigenvalues --- 0.17719 0.20154 0.20362 0.21080 0.22094 Eigenvalues --- 0.22469 0.22771 0.23045 0.23718 0.24090 Eigenvalues --- 0.24233 0.24512 0.24916 0.25006 0.25210 Eigenvalues --- 0.25514 0.25982 0.26523 0.26916 0.28022 Eigenvalues --- 0.28435 0.29321 0.29872 0.30866 0.31732 Eigenvalues --- 0.32605 0.33714 0.34104 0.34199 0.34562 Eigenvalues --- 0.34576 0.34632 0.34943 0.35008 0.35278 Eigenvalues --- 0.35455 0.35479 0.35545 0.35621 0.35687 Eigenvalues --- 0.35702 0.35842 0.35931 0.36210 0.36522 Eigenvalues --- 0.37148 0.39915 0.40876 0.42070 0.42616 Eigenvalues --- 0.42959 0.43468 0.44368 0.45961 0.46135 Eigenvalues --- 0.46514 0.46833 0.47320 0.47565 0.47696 Eigenvalues --- 0.48187 0.49273 0.50031 0.50612 0.52275 Eigenvalues --- 0.52894 0.53377 0.55246 0.56563 0.60399 Eigenvalues --- 0.63634 0.65807 1.30039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.02774064D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24968 0.75032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 -0.00000 0.00000 -0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 0.00000 -0.00000 0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 0.00000 1.95005 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 -0.00000 0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 -0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 0.00000 -0.00000 -2.90086 D6 -0.82200 -0.00000 -0.00000 0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 -0.00000 0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00000 1.05770 D12 3.12696 -0.00000 0.00000 0.00000 0.00000 3.12696 D13 1.96669 0.00000 0.00000 0.00000 0.00001 1.96670 D14 -2.23903 0.00000 0.00000 0.00000 0.00001 -2.23902 D15 -0.16977 0.00000 0.00000 0.00000 0.00001 -0.16976 D16 -0.01977 -0.00000 -0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 -0.00000 -0.00000 -3.01910 D19 0.12976 -0.00000 -0.00000 -0.00000 -0.00000 0.12975 D20 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00000 -0.00000 0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 -0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16422 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 -0.00000 0.00000 -2.96542 D38 -0.91595 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 -0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 -0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 -0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 -0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 -0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96503 0.00000 0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 -0.00000 0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D86 -3.12670 0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 -0.00001 -0.00000 -0.00001 -2.95750 D90 0.18416 -0.00000 -0.00001 -0.00000 -0.00001 0.18415 D91 0.19219 -0.00000 -0.00001 -0.00000 -0.00001 0.19218 D92 -2.94934 -0.00000 -0.00001 -0.00000 -0.00001 -2.94935 D93 3.14106 0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 -0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000006 0.000004 NO Predicted change in Energy=-1.030294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549766 2.613158 2 9 0 -3.555810 -0.925782 1.739881 3 9 0 -6.938349 -0.987071 -1.492566 4 8 0 -0.783352 0.307721 -1.220962 5 7 0 -2.204893 2.004743 0.785066 6 7 0 1.569474 -1.036502 0.238548 7 7 0 -1.995512 2.742863 -0.324590 8 7 0 -3.831071 3.466072 0.764900 9 7 0 8.697608 0.778775 -1.731845 10 6 0 -1.506805 -0.179098 -0.116110 11 6 0 -0.867423 -1.537313 0.291548 12 6 0 -1.388677 0.834270 1.047761 13 6 0 -2.976216 -0.397395 -0.489824 14 6 0 -0.783724 -2.490940 -0.902946 15 6 0 0.499034 -1.348829 0.899829 16 6 0 -3.934697 -0.765131 0.452712 17 6 0 -3.419990 -0.236708 -1.803084 18 6 0 2.669534 -0.932278 1.066360 19 6 0 -5.270005 -0.969423 0.152020 20 6 0 -4.751628 -0.432632 -2.158583 21 6 0 -3.307948 2.438364 1.413202 22 6 0 2.416824 -1.173163 2.389461 23 6 0 -5.651475 -0.795730 -1.169786 24 6 0 3.974366 -0.574138 0.479066 25 6 0 -2.994505 3.608087 -0.292219 26 6 0 5.158472 -0.666089 1.222943 27 6 0 4.034983 -0.132632 -0.849042 28 6 0 6.375833 -0.316981 0.660364 29 6 0 5.247867 0.217486 -1.423053 30 6 0 6.421637 0.126957 -0.666857 31 6 0 7.682355 0.487992 -1.256643 32 1 0 -1.519059 -1.968849 1.058446 33 1 0 -0.344506 1.144792 1.133307 34 1 0 -1.720162 0.407365 1.994168 35 1 0 -0.125940 -2.073294 -1.665881 36 1 0 -1.773974 -2.651231 -1.335294 37 1 0 -0.383416 -3.454980 -0.582203 38 1 0 -1.027227 1.242334 -1.341102 39 1 0 -2.694795 0.040891 -2.558926 40 1 0 -5.980316 -1.250638 0.919210 41 1 0 -5.092950 -0.308912 -3.179135 42 1 0 -3.676144 1.985225 2.323181 43 1 0 3.096204 -1.142907 3.228376 44 1 0 -3.115931 4.364882 -1.053815 45 1 0 5.135628 -1.024009 2.246414 46 1 0 3.118272 -0.065556 -1.422788 47 1 0 7.289903 -0.391346 1.238473 48 1 0 5.291620 0.561319 -2.450359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530782 4.239651 6.295574 0.000000 5 N 4.975746 3.365208 6.045177 2.987442 0.000000 6 N 2.561234 5.341797 8.682296 3.077807 4.877879 7 N 5.885704 4.489490 6.301446 2.864041 1.349073 8 N 7.045472 4.507187 5.880631 4.817408 2.186399 9 N 9.345100 12.849306 15.737174 9.506392 11.256215 10 C 3.802520 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818186 12 C 3.569928 2.876331 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826756 14 C 3.953125 4.137477 6.363072 2.816672 5.008021 15 C 1.744472 4.162501 7.821067 2.981010 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282511 17 C 6.219882 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261676 9.942964 4.323408 5.697830 19 C 6.537328 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592573 21 C 5.820733 3.389046 5.775544 4.225168 1.341384 22 C 1.715217 6.012945 10.130352 5.046711 5.833819 23 C 7.481095 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643091 11.097080 5.128708 6.702798 25 C 7.009249 5.000046 6.173347 4.079728 2.086802 26 C 4.698244 8.733463 12.402020 6.498172 7.845013 27 C 4.972983 8.059265 11.025344 4.852688 6.795200 28 C 6.073532 10.008672 13.503761 7.428564 8.890153 29 C 6.290370 9.424221 12.245802 6.035279 7.975821 30 C 6.755829 10.317465 13.431756 7.228525 8.947133 31 C 8.189495 11.716409 14.696818 8.467701 10.209152 32 H 2.789256 2.387613 6.069618 3.304503 4.041602 33 H 3.266065 3.868809 7.410723 2.536899 2.078901 34 H 3.218259 2.282881 6.428938 3.350314 2.061191 35 H 4.400734 4.967898 6.900640 2.509856 5.192261 36 H 4.818384 3.950800 5.428162 3.122467 5.134172 37 H 3.891542 4.674719 7.063037 3.837432 5.915724 38 H 5.159530 4.537280 6.319379 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348395 3.908836 40 H 6.954878 2.580167 2.608440 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773606 5.422985 42 H 5.678570 2.971310 5.834077 4.872701 2.128557 43 H 2.451321 6.819974 11.090709 6.078806 6.631673 44 H 7.964975 5.999113 6.591417 4.682886 3.127576 45 H 4.423837 8.706739 12.639710 6.987884 8.074164 46 H 4.905135 7.435444 10.098995 3.924632 6.123467 47 H 6.774301 10.870442 14.500228 8.468468 9.802958 48 H 7.116546 9.901848 12.364750 6.203307 8.291512 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050965 2.253730 0.000000 9 N 7.614984 10.962701 13.054620 0.000000 10 C 3.213163 2.969874 4.411989 10.375846 0.000000 11 C 2.488390 4.469017 5.834478 10.047298 1.555552 12 C 3.592391 2.427822 3.601621 10.462430 1.547728 13 C 4.647826 3.293979 4.151082 11.798482 1.531824 14 C 2.992647 5.403297 6.895943 10.063487 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082971 4.243969 12.912439 2.561572 17 C 5.450017 3.618414 4.524832 12.160282 2.551367 18 C 1.380677 6.099513 7.854567 6.862604 4.405375 19 C 6.840355 4.972980 4.703166 14.202090 3.854631 20 C 6.787284 4.587316 4.959241 13.510424 3.842506 21 C 6.102766 2.198893 1.322927 12.521140 3.526190 22 C 2.315838 6.493846 7.949710 7.761667 4.760349 23 C 7.360943 5.157719 5.021936 14.446147 4.320736 24 C 2.460718 6.876612 8.793738 5.387720 5.527524 25 C 6.533286 1.321987 1.355548 12.115405 4.072718 26 C 3.739939 8.074360 9.904364 4.831552 6.815874 27 C 2.842282 6.701521 8.799448 4.832192 5.590239 28 C 4.878189 8.967284 10.885922 3.509130 7.921989 29 C 4.226580 7.749238 9.887748 3.508719 6.891370 30 C 5.071181 8.820912 10.877391 2.595980 7.953439 31 C 6.475105 9.980694 12.062941 1.158064 9.283667 32 H 3.328744 4.933561 5.913539 10.941456 2.140781 33 H 3.036768 2.721234 4.204783 9.492255 2.159784 34 H 3.998582 3.302576 3.914425 11.070279 2.200621 35 H 2.752493 5.337577 7.093748 9.273276 2.810082 36 H 4.032738 5.492436 6.787037 11.026161 2.769339 37 H 3.215035 6.409249 7.848693 10.085205 3.494375 38 H 3.798848 2.054862 4.152324 9.743716 1.936768 39 H 5.212545 3.575179 4.906201 11.446195 2.725264 40 H 7.583435 5.777002 5.185597 15.052843 4.715123 41 H 7.523154 5.201527 5.603415 13.908890 4.717988 42 H 6.402581 3.226334 2.155260 13.077022 3.916690 43 H 3.358764 7.324503 8.677473 7.724790 5.770806 44 H 7.266235 2.101917 2.151048 12.364449 4.910837 45 H 4.092570 8.464782 10.136932 5.635981 7.100515 46 H 2.470132 5.936669 8.096403 5.651319 4.807457 47 H 5.842892 9.923979 11.780492 3.489070 8.902922 48 H 4.861855 7.898121 10.099454 3.487736 7.226031 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426073 5.880672 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853317 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797945 2.527898 3.431193 6.002857 5.394394 22 C 3.914093 4.506860 6.162547 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161390 6.512909 24 C 4.940221 5.573980 7.020012 5.312580 3.585403 25 C 5.598250 3.473944 4.010395 6.516032 6.180356 26 C 6.159378 6.719146 8.317386 6.569564 4.720265 27 C 5.225673 5.826564 7.025386 5.365115 4.128029 28 C 7.354590 7.858948 9.422856 7.643905 5.971501 29 C 6.589078 7.108380 8.299671 6.632207 5.513669 30 C 7.537820 8.027528 9.414134 7.669833 6.301561 31 C 8.921740 9.365565 10.722735 8.981849 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034242 35 H 2.160695 4.172803 3.509391 1.090494 2.738305 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735667 3.917088 2.133652 3.578355 4.908650 40 H 5.159246 5.044454 3.426079 5.644747 6.480122 41 H 5.604435 5.735430 3.423563 5.339636 6.999261 42 H 4.942137 2.860751 3.752303 6.229771 5.529372 43 H 4.948824 5.364557 7.159266 5.825707 3.494256 44 H 6.457684 4.457044 4.797591 7.243221 7.037839 45 H 6.334161 6.888870 8.583802 6.863605 4.839091 46 H 4.581570 5.217844 6.174409 4.623667 3.728505 47 H 8.291675 8.766770 10.410583 8.612631 6.866393 48 H 7.060887 7.545709 8.551020 6.972846 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402607 4.184861 6.871086 4.129560 4.804631 22 C 6.652767 7.247260 1.368387 8.008433 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745873 1.475047 9.258596 9.117026 25 C 4.534746 4.152854 7.385255 5.131164 4.785207 26 C 9.126269 9.106657 2.508024 10.487708 10.473743 27 C 8.100026 7.516492 2.484482 9.396018 8.888725 28 C 10.322353 10.101146 3.778898 11.675172 11.479556 29 C 9.423562 8.688064 3.763899 10.701180 10.047565 30 C 10.454803 9.913671 4.266649 11.771452 11.286285 31 C 11.808814 11.139382 5.704549 13.109996 12.500598 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123164 4.470966 3.661030 5.449162 5.722546 34 H 2.941938 4.209913 4.682404 4.229709 5.209675 35 H 4.550424 3.773942 4.072068 5.566390 4.932698 36 H 3.379803 2.959412 5.335495 4.154855 3.803474 37 H 4.573613 4.590055 4.289789 5.531350 5.540834 38 H 3.962457 2.850667 4.918420 5.012229 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336160 4.693470 7.096411 3.998034 5.204700 43 H 7.568394 8.282365 2.213758 8.915577 9.545275 44 H 5.408976 4.672096 8.125679 5.877829 5.187692 45 H 9.249604 9.498256 2.735427 10.614455 10.840274 46 H 7.331526 6.551549 2.673655 8.582551 7.912741 47 H 11.258276 11.134486 4.655109 12.620057 12.511601 48 H 9.762798 8.771999 4.633949 10.984693 10.096529 21 22 23 24 25 21 C 0.000000 22 C 6.838803 0.000000 23 C 4.756397 8.826559 0.000000 24 C 7.935986 2.536607 9.768553 0.000000 25 C 2.091640 7.702873 5.217587 8.164009 0.000000 26 C 9.019650 3.022337 11.072349 1.401398 9.329273 27 C 8.102247 3.766835 9.714425 1.400883 7.982276 28 C 10.096252 4.404154 12.175171 2.421992 10.203764 29 C 9.283244 4.948128 10.949266 2.422092 8.983967 30 C 10.214405 5.202876 12.118759 2.791740 10.046012 31 C 11.476880 6.616594 13.395764 4.229656 11.165144 32 H 4.769645 4.230354 4.839224 5.697246 5.924817 33 H 3.245560 3.817824 6.101950 4.694188 3.888759 34 H 2.642639 4.446232 5.187800 5.973820 4.134748 35 H 6.321471 4.870491 5.692962 4.864234 6.511045 36 H 5.984254 5.798385 4.301778 6.375706 6.461948 37 H 6.875030 4.677480 5.930372 5.330648 7.535834 38 H 3.770725 5.622563 5.056355 5.623923 3.250711 39 H 4.679918 7.217278 3.372181 7.354274 4.237060 40 H 4.581955 8.525233 2.163095 9.987345 5.830080 41 H 5.641216 9.388978 2.141594 9.781053 5.299117 42 H 1.081186 6.863241 4.882260 8.275349 3.152559 43 H 7.558672 1.079931 9.797257 2.941661 8.489009 44 H 3.136003 8.552045 5.751030 8.775873 1.080514 45 H 9.163855 2.726647 11.317426 2.162044 9.695362 46 H 7.457129 4.031385 8.803728 2.146765 7.220796 47 H 10.970517 5.067831 13.169757 3.406303 11.140356 48 H 9.612647 5.890394 11.101026 3.406751 9.088467 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152852 8.075670 7.531878 8.391884 33 H 5.793970 4.974077 6.893722 6.218481 7.075116 34 H 7.004477 6.441827 8.237041 7.763175 8.570214 35 H 6.184702 4.663333 7.125244 5.846747 6.979249 36 H 7.651416 6.350099 8.709232 7.585743 8.679468 37 H 6.461346 5.534569 7.555029 6.775352 7.690655 38 H 6.962706 5.268646 7.825767 6.358761 7.562027 39 H 8.745064 6.945770 9.631624 8.025414 9.311104 40 H 11.158250 10.231464 12.394076 11.563463 12.578625 41 H 11.162326 9.422291 12.094412 10.502068 11.793525 42 H 9.289264 8.602895 10.445446 9.838554 10.693861 43 H 2.915830 4.304335 4.246505 5.302463 5.276732 44 H 9.947866 8.450156 10.721559 9.342931 10.443895 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400817 3.328654 0.000000 34 H 9.948949 2.561721 1.782501 0.000000 35 H 8.227826 3.061641 4.270750 4.700125 0.000000 36 H 9.964088 2.502123 4.748385 4.521419 1.777446 37 H 9.003252 2.487971 4.909419 4.831386 1.774742 38 H 8.742596 4.038741 2.568720 3.507329 3.451259 39 H 10.468097 4.301952 4.513872 4.670639 3.444752 40 H 13.943663 4.520844 6.127501 4.696106 6.452378 41 H 12.943703 5.786638 6.577092 6.217058 5.483992 42 H 12.003013 4.678384 3.636199 2.534513 6.707320 43 H 6.618761 5.166375 4.632641 5.208070 5.933093 44 H 11.474946 6.864969 4.778419 5.186551 7.124940 45 H 4.587305 6.825602 5.997880 7.008161 6.640117 46 H 4.600529 5.593200 4.470950 5.942196 3.822959 47 H 2.674482 8.950907 7.788131 9.076910 8.139960 48 H 2.673190 8.068384 6.704403 8.303169 6.075076 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801582 0.000000 39 H 3.097209 4.633683 2.389004 0.000000 40 H 4.973708 6.199892 5.988072 4.955817 0.000000 41 H 4.461145 6.230691 4.723858 2.501634 4.297755 42 H 6.204790 6.991363 4.582097 5.345881 4.213211 43 H 6.842570 5.654552 6.600923 8.272237 9.366273 44 H 7.148841 8.296945 3.767694 4.597783 6.605420 45 H 7.951043 6.661122 7.482470 9.248828 11.197189 46 H 5.534207 4.945361 4.347691 5.924009 9.469619 47 H 9.689438 8.460528 8.859897 10.691176 13.301843 48 H 7.841331 7.199077 6.451517 8.004090 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127470 0.000000 43 H 10.431394 7.514605 0.000000 44 H 5.501812 4.169017 9.341494 0.000000 45 H 11.600507 9.311751 2.266635 10.393261 0.000000 46 H 8.400485 8.025091 4.774358 7.657037 4.295509 47 H 13.147513 11.272926 4.702305 11.668662 2.461119 48 H 10.446422 10.258411 6.322363 9.332971 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906499575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3048 1899. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000818 -0.000003195 -0.000001995 2 9 0.000000523 -0.000002415 -0.000000088 3 9 -0.000000313 0.000001276 0.000000714 4 8 -0.000000356 0.000001395 0.000000679 5 7 0.000000050 -0.000001130 0.000003163 6 7 0.000000134 -0.000000231 -0.000001597 7 7 -0.000000216 0.000000299 0.000003990 8 7 -0.000000043 -0.000001283 0.000005333 9 7 -0.000000495 0.000002745 -0.000001232 10 6 -0.000000009 0.000000011 0.000000278 11 6 0.000000206 -0.000000471 -0.000001547 12 6 0.000000214 -0.000001406 0.000001472 13 6 -0.000000075 0.000000359 0.000000378 14 6 -0.000000049 0.000001031 -0.000002741 15 6 0.000000314 -0.000001037 -0.000001652 16 6 0.000000153 -0.000000887 0.000000217 17 6 -0.000000459 0.000001931 0.000000703 18 6 0.000000331 -0.000001150 -0.000001738 19 6 0.000000111 -0.000000608 0.000000300 20 6 -0.000000545 0.000002256 0.000000826 21 6 0.000000115 -0.000001985 0.000003922 22 6 0.000000703 -0.000002717 -0.000001921 23 6 -0.000000245 0.000000989 0.000000609 24 6 0.000000178 -0.000000307 -0.000001634 25 6 -0.000000406 0.000000084 0.000005300 26 6 0.000000396 -0.000001145 -0.000002050 27 6 -0.000000210 0.000001347 -0.000001123 28 6 0.000000212 -0.000000353 -0.000002014 29 6 -0.000000332 0.000002136 -0.000000973 30 6 -0.000000156 0.000001282 -0.000001438 31 6 -0.000000475 0.000002066 -0.000001256 32 1 0.000000434 -0.000001436 -0.000001908 33 1 0.000000209 -0.000001431 0.000001596 34 1 0.000000485 -0.000002588 0.000001059 35 1 -0.000000289 0.000001998 -0.000002385 36 1 -0.000000154 0.000001478 -0.000002667 37 1 0.000000104 0.000000659 -0.000004012 38 1 -0.000000447 0.000001547 0.000001896 39 1 -0.000000666 0.000002907 0.000000861 40 1 0.000000335 -0.000001596 0.000000139 41 1 -0.000000809 0.000003479 0.000001062 42 1 0.000000459 -0.000003139 0.000003474 43 1 0.000000929 -0.000003730 -0.000002104 44 1 -0.000000597 0.000001025 0.000006255 45 1 0.000000662 -0.000002400 -0.000002497 46 1 -0.000000380 0.000001967 -0.000000787 47 1 0.000000343 -0.000001006 -0.000002289 48 1 -0.000000692 0.000003379 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000038 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 73 DE= 3.37D-11 DEPred=-1.03D-11 R=-3.27D+00 Trust test=-3.27D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00269 0.00282 0.00452 0.00597 Eigenvalues --- 0.00835 0.00935 0.01273 0.01503 0.01519 Eigenvalues --- 0.01626 0.01843 0.01976 0.02087 0.02104 Eigenvalues --- 0.02148 0.02153 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02213 0.02222 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02289 0.02311 0.02470 Eigenvalues --- 0.02505 0.02525 0.02825 0.03044 0.04085 Eigenvalues --- 0.04881 0.05195 0.05279 0.05634 0.05697 Eigenvalues --- 0.05721 0.05845 0.06708 0.07070 0.07201 Eigenvalues --- 0.07773 0.08444 0.08792 0.09234 0.12298 Eigenvalues --- 0.13970 0.15060 0.15458 0.15949 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16036 0.16045 0.16101 0.16298 0.17276 Eigenvalues --- 0.17627 0.20095 0.20410 0.21214 0.22088 Eigenvalues --- 0.22454 0.22765 0.23021 0.23694 0.24050 Eigenvalues --- 0.24228 0.24473 0.24914 0.25006 0.25230 Eigenvalues --- 0.25480 0.25982 0.26511 0.26856 0.27976 Eigenvalues --- 0.28453 0.29313 0.29883 0.30829 0.31686 Eigenvalues --- 0.32568 0.33749 0.34106 0.34159 0.34555 Eigenvalues --- 0.34577 0.34615 0.34960 0.34998 0.35272 Eigenvalues --- 0.35450 0.35479 0.35535 0.35617 0.35673 Eigenvalues --- 0.35699 0.35854 0.35927 0.36215 0.36513 Eigenvalues --- 0.37050 0.39764 0.40726 0.42077 0.42592 Eigenvalues --- 0.43000 0.43509 0.44416 0.45845 0.46119 Eigenvalues --- 0.46536 0.46842 0.47282 0.47547 0.47692 Eigenvalues --- 0.48158 0.49155 0.49919 0.50538 0.52270 Eigenvalues --- 0.52899 0.53325 0.55242 0.56566 0.60455 Eigenvalues --- 0.63636 0.65728 1.30041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.12373281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61219 0.38781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 -0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 0.00000 0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 0.00000 -0.00000 -1.01976 D11 1.05770 -0.00000 -0.00000 0.00000 0.00000 1.05770 D12 3.12696 -0.00000 -0.00000 0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00000 0.00000 0.00000 1.96670 D14 -2.23902 -0.00000 -0.00000 0.00000 0.00000 -2.23902 D15 -0.16976 -0.00000 -0.00000 0.00000 0.00000 -0.16976 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 0.00000 3.12909 D18 -3.01910 0.00000 0.00000 -0.00000 -0.00000 -3.01910 D19 0.12975 0.00000 0.00000 -0.00000 -0.00000 0.12975 D20 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92972 0.00000 -0.00000 0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 -0.00000 0.00000 -0.00000 1.22382 D32 -3.00989 0.00000 -0.00000 0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 0.00000 0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 0.00000 -0.00000 0.09974 D50 1.18182 0.00000 -0.00000 0.00000 0.00000 1.18182 D51 -1.95863 0.00000 -0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 -0.00000 2.20573 D54 1.10590 0.00000 -0.00000 0.00000 0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 -0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 -0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 -0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28326 0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96503 -0.00000 0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 -0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95750 0.00000 0.00000 0.00000 0.00000 -2.95750 D90 0.18415 0.00000 0.00000 0.00000 0.00000 0.18416 D91 0.19218 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94935 0.00000 0.00000 0.00000 0.00000 -2.94935 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D106 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.484844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549766 2.613158 2 9 0 -3.555811 -0.925782 1.739881 3 9 0 -6.938349 -0.987073 -1.492568 4 8 0 -0.783352 0.307721 -1.220961 5 7 0 -2.204894 2.004744 0.785066 6 7 0 1.569474 -1.036503 0.238548 7 7 0 -1.995511 2.742863 -0.324590 8 7 0 -3.831070 3.466074 0.764900 9 7 0 8.697608 0.778775 -1.731847 10 6 0 -1.506805 -0.179098 -0.116109 11 6 0 -0.867423 -1.537313 0.291549 12 6 0 -1.388678 0.834270 1.047761 13 6 0 -2.976216 -0.397395 -0.489824 14 6 0 -0.783724 -2.490941 -0.902945 15 6 0 0.499034 -1.348828 0.899830 16 6 0 -3.934697 -0.765131 0.452712 17 6 0 -3.419989 -0.236709 -1.803084 18 6 0 2.669535 -0.932278 1.066360 19 6 0 -5.270005 -0.969423 0.152019 20 6 0 -4.751627 -0.432633 -2.158584 21 6 0 -3.307948 2.438366 1.413202 22 6 0 2.416824 -1.173162 2.389461 23 6 0 -5.651475 -0.795731 -1.169787 24 6 0 3.974366 -0.574138 0.479066 25 6 0 -2.994504 3.608088 -0.292220 26 6 0 5.158473 -0.666092 1.222942 27 6 0 4.034983 -0.132629 -0.849041 28 6 0 6.375833 -0.316984 0.660363 29 6 0 5.247867 0.217489 -1.423052 30 6 0 6.421637 0.126957 -0.666858 31 6 0 7.682354 0.487992 -1.256643 32 1 0 -1.519058 -1.968849 1.058447 33 1 0 -0.344507 1.144792 1.133309 34 1 0 -1.720164 0.407366 1.994168 35 1 0 -0.125940 -2.073295 -1.665880 36 1 0 -1.773974 -2.651232 -1.335293 37 1 0 -0.383416 -3.454981 -0.582202 38 1 0 -1.027227 1.242334 -1.341101 39 1 0 -2.694794 0.040890 -2.558925 40 1 0 -5.980316 -1.250638 0.919209 41 1 0 -5.092949 -0.308914 -3.179136 42 1 0 -3.676145 1.985227 2.323180 43 1 0 3.096204 -1.142904 3.228376 44 1 0 -3.115930 4.364883 -1.053815 45 1 0 5.135629 -1.024015 2.246411 46 1 0 3.118271 -0.065550 -1.422786 47 1 0 7.289904 -0.391352 1.238470 48 1 0 5.291619 0.561325 -2.450358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530782 4.239651 6.295574 0.000000 5 N 4.975747 3.365209 6.045178 2.987443 0.000000 6 N 2.561234 5.341798 8.682296 3.077807 4.877880 7 N 5.885704 4.489491 6.301447 2.864041 1.349073 8 N 7.045474 4.507189 5.880634 4.817408 2.186399 9 N 9.345100 12.849307 15.737173 9.506392 11.256216 10 C 3.802520 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818187 12 C 3.569930 2.876331 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953124 4.137477 6.363071 2.816672 5.008022 15 C 1.744472 4.162502 7.821067 2.981010 4.309390 16 C 5.225812 1.351358 3.585428 3.726013 3.282512 17 C 6.219883 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261677 9.942964 4.323408 5.697831 19 C 6.537329 2.337022 2.342722 4.862739 4.317560 20 C 7.374199 4.107457 2.352176 4.144209 4.592573 21 C 5.820735 3.389048 5.775546 4.225169 1.341384 22 C 1.715217 6.012946 10.130353 5.046711 5.833819 23 C 7.481096 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643093 11.097080 5.128708 6.702799 25 C 7.009250 5.000047 6.173350 4.079728 2.086802 26 C 4.698244 8.733464 12.402020 6.498173 7.845015 27 C 4.972983 8.059265 11.025343 4.852688 6.795199 28 C 6.073532 10.008674 13.503761 7.428564 8.890155 29 C 6.290370 9.424222 12.245801 6.035278 7.975820 30 C 6.755829 10.317466 13.431756 7.228524 8.947133 31 C 8.189495 11.716410 14.696817 8.467700 10.209152 32 H 2.789256 2.387614 6.069618 3.304503 4.041602 33 H 3.266066 3.868809 7.410724 2.536900 2.078901 34 H 3.218261 2.282881 6.428937 3.350314 2.061191 35 H 4.400734 4.967898 6.900639 2.509856 5.192262 36 H 4.818384 3.950799 5.428160 3.122468 5.134172 37 H 3.891542 4.674719 7.063036 3.837432 5.915724 38 H 5.159530 4.537280 6.319379 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348394 3.908836 40 H 6.954880 2.580167 2.608440 5.832431 4.986915 41 H 8.326442 5.190380 2.590350 4.773606 5.422985 42 H 5.678572 2.971312 5.834078 4.872701 2.128557 43 H 2.451321 6.819976 11.090710 6.078805 6.631673 44 H 7.964976 5.999114 6.591420 4.682886 3.127575 45 H 4.423837 8.706742 12.639710 6.987884 8.074168 46 H 4.905135 7.435444 10.098994 3.924631 6.123464 47 H 6.774301 10.870444 14.500228 8.468469 9.802961 48 H 7.116546 9.901849 12.364749 6.203306 8.291510 6 7 8 9 10 6 N 0.000000 7 N 5.225883 0.000000 8 N 7.050966 2.253730 0.000000 9 N 7.614984 10.962701 13.054620 0.000000 10 C 3.213164 2.969874 4.411990 10.375846 0.000000 11 C 2.488390 4.469017 5.834479 10.047299 1.555552 12 C 3.592393 2.427822 3.601621 10.462431 1.547728 13 C 4.647826 3.293980 4.151084 11.798482 1.531824 14 C 2.992647 5.403298 6.895944 10.063487 2.546876 15 C 1.296412 4.946099 6.476981 8.869557 2.534520 16 C 5.515017 4.082972 4.243972 12.912439 2.561572 17 C 5.450016 3.618415 4.524834 12.160281 2.551367 18 C 1.380677 6.099513 7.854568 6.862604 4.405375 19 C 6.840356 4.972981 4.703168 14.202090 3.854631 20 C 6.787284 4.587317 4.959244 13.510423 3.842506 21 C 6.102768 2.198893 1.322927 12.521140 3.526191 22 C 2.315838 6.493846 7.949710 7.761667 4.760348 23 C 7.360943 5.157720 5.021939 14.446147 4.320736 24 C 2.460718 6.876612 8.793739 5.387720 5.527524 25 C 6.533287 1.321987 1.355548 12.115405 4.072719 26 C 3.739939 8.074362 9.904366 4.831552 6.815875 27 C 2.842283 6.701519 8.799446 4.832192 5.590238 28 C 4.878188 8.967286 10.885924 3.509130 7.921989 29 C 4.226581 7.749236 9.887746 3.508719 6.891370 30 C 5.071181 8.820912 10.877391 2.595980 7.953439 31 C 6.475105 9.980694 12.062941 1.158064 9.283668 32 H 3.328744 4.933562 5.913540 10.941456 2.140781 33 H 3.036769 2.721234 4.204783 9.492256 2.159784 34 H 3.998584 3.302576 3.914425 11.070280 2.200621 35 H 2.752493 5.337577 7.093750 9.273276 2.810082 36 H 4.032737 5.492436 6.787038 11.026161 2.769338 37 H 3.215035 6.409250 7.848694 10.085206 3.494375 38 H 3.798849 2.054862 4.152324 9.743716 1.936768 39 H 5.212544 3.575180 4.906203 11.446194 2.725264 40 H 7.583435 5.777003 5.185600 15.052843 4.715123 41 H 7.523153 5.201528 5.603417 13.908888 4.717988 42 H 6.402582 3.226334 2.155260 13.077023 3.916691 43 H 3.358764 7.324501 8.677472 7.724790 5.770806 44 H 7.266236 2.101917 2.151048 12.364448 4.910838 45 H 4.092570 8.464785 10.136936 5.635981 7.100516 46 H 2.470132 5.936665 8.096399 5.651319 4.807456 47 H 5.842891 9.923981 11.780495 3.489070 8.902923 48 H 4.861855 7.898118 10.099451 3.487736 7.226031 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889855 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839903 4.494284 17 C 3.548894 3.660675 1.395495 3.583532 4.888895 18 C 3.671031 4.426074 5.880673 4.269963 2.216375 19 C 4.441250 4.372684 2.449622 4.853317 5.829664 20 C 4.723400 4.816131 2.436818 4.643007 6.145140 21 C 4.797946 2.527898 3.431194 6.002858 5.394395 22 C 3.914093 4.506861 6.162547 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161389 6.512909 24 C 4.940221 5.573981 7.020012 5.312580 3.585404 25 C 5.598251 3.473944 4.010396 6.516033 6.180357 26 C 6.159378 6.719149 8.317387 6.569564 4.720265 27 C 5.225673 5.826564 7.025386 5.365116 4.128029 28 C 7.354589 7.858951 9.422856 7.643905 5.971501 29 C 6.589078 7.108380 8.299671 6.632209 5.513669 30 C 7.537820 8.027529 9.414134 7.669833 6.301561 31 C 8.921740 9.365566 10.722735 8.981850 7.721682 32 H 1.094982 2.806171 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642766 34 H 2.721737 1.089870 2.897503 4.203613 3.034243 35 H 2.160695 4.172804 3.509390 1.090494 2.738305 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766778 3.750382 39 H 3.735667 3.917088 2.133652 3.578355 4.908649 40 H 5.159246 5.044454 3.426079 5.644747 6.480123 41 H 5.604435 5.735430 3.423563 5.339635 6.999261 42 H 4.942138 2.860751 3.752304 6.229772 5.529373 43 H 4.948824 5.364557 7.159266 5.825707 3.494256 44 H 6.457685 4.457045 4.797593 7.243221 7.037840 45 H 6.334161 6.888873 8.583803 6.863604 4.839091 46 H 4.581570 5.217842 6.174408 4.623669 3.728505 47 H 8.291675 8.766773 10.410584 8.612630 6.866393 48 H 7.060887 7.545708 8.551020 6.972848 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402609 4.184862 6.871087 4.129561 4.804633 22 C 6.652767 7.247260 1.368387 8.008434 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745873 1.475047 9.258596 9.117026 25 C 4.534747 4.152856 7.385255 5.131166 4.785208 26 C 9.126270 9.106657 2.508024 10.487709 10.473743 27 C 8.100026 7.516491 2.484482 9.396017 8.888723 28 C 10.322354 10.101146 3.778898 11.675172 11.479556 29 C 9.423562 8.688063 3.763899 10.701179 10.047564 30 C 10.454803 9.913670 4.266649 11.771453 11.286284 31 C 11.808814 11.139381 5.704549 13.109996 12.500597 32 H 2.766073 3.847364 4.314957 3.986235 4.812354 33 H 4.123164 4.470966 3.661031 5.449162 5.722546 34 H 2.941937 4.209912 4.682406 4.229709 5.209675 35 H 4.550423 3.773941 4.072068 5.566390 4.932697 36 H 3.379802 2.959411 5.335495 4.154854 3.803473 37 H 4.573612 4.590055 4.289790 5.531349 5.540833 38 H 3.962457 2.850667 4.918420 5.012229 4.164726 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336161 4.693471 7.096413 3.998036 5.204702 43 H 7.568395 8.282364 2.213758 8.915578 9.545275 44 H 5.408978 4.672098 8.125679 5.877831 5.187694 45 H 9.249605 9.498256 2.735427 10.614456 10.840274 46 H 7.331526 6.551547 2.673655 8.582551 7.912739 47 H 11.258277 11.134486 4.655109 12.620058 12.511600 48 H 9.762797 8.771997 4.633949 10.984692 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838804 0.000000 23 C 4.756399 8.826560 0.000000 24 C 7.935987 2.536607 9.768553 0.000000 25 C 2.091640 7.702872 5.217590 8.164009 0.000000 26 C 9.019653 3.022337 11.072349 1.401398 9.329274 27 C 8.102246 3.766835 9.714424 1.400883 7.982274 28 C 10.096254 4.404154 12.175171 2.421992 10.203766 29 C 9.283243 4.948128 10.949265 2.422092 8.983965 30 C 10.214406 5.202876 12.118759 2.791740 10.046011 31 C 11.476880 6.616594 13.395764 4.229656 11.165143 32 H 4.769646 4.230354 4.839225 5.697246 5.924818 33 H 3.245560 3.817824 6.101950 4.694189 3.888759 34 H 2.642639 4.446234 5.187799 5.973822 4.134747 35 H 6.321471 4.870491 5.692961 4.864234 6.511046 36 H 5.984254 5.798386 4.301777 6.375706 6.461948 37 H 6.875031 4.677481 5.930371 5.330648 7.535835 38 H 3.770725 5.622563 5.056355 5.623923 3.250711 39 H 4.679919 7.217277 3.372181 7.354273 4.237061 40 H 4.581957 8.525234 2.163095 9.987346 5.830082 41 H 5.641218 9.388977 2.141594 9.781052 5.299119 42 H 1.081186 6.863242 4.882262 8.275350 3.152559 43 H 7.558672 1.079931 9.797258 2.941661 8.489008 44 H 3.136003 8.552044 5.751032 8.775873 1.080514 45 H 9.163859 2.726647 11.317426 2.162044 9.695365 46 H 7.457126 4.031384 8.803728 2.146765 7.220791 47 H 10.970520 5.067831 13.169757 3.406303 11.140359 48 H 9.612645 5.890394 11.101025 3.406751 9.088463 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152852 8.075670 7.531878 8.391884 33 H 5.793972 4.974077 6.893725 6.218482 7.075117 34 H 7.004480 6.441828 8.237044 7.763176 8.570216 35 H 6.184701 4.663334 7.125243 5.846748 6.979249 36 H 7.651415 6.350100 8.709231 7.585744 8.679468 37 H 6.461345 5.534571 7.555028 6.775354 7.690656 38 H 6.962707 5.268645 7.825768 6.358760 7.562027 39 H 8.745063 6.945768 9.631623 8.025413 9.311102 40 H 11.158251 10.231464 12.394077 11.563463 12.578625 41 H 11.162325 9.422290 12.094411 10.502066 11.793524 42 H 9.289267 8.602894 10.445449 9.838554 10.693862 43 H 2.915830 4.304334 4.246505 5.302462 5.276731 44 H 9.947867 8.450153 10.721560 9.342928 10.443894 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400819 3.328654 0.000000 34 H 9.948951 2.561721 1.782501 0.000000 35 H 8.227826 3.061641 4.270751 4.700126 0.000000 36 H 9.964088 2.502123 4.748385 4.521418 1.777446 37 H 9.003253 2.487971 4.909419 4.831387 1.774742 38 H 8.742596 4.038741 2.568721 3.507329 3.451260 39 H 10.468096 4.301952 4.513872 4.670639 3.444752 40 H 13.943663 4.520845 6.127501 4.696106 6.452377 41 H 12.943702 5.786639 6.577092 6.217058 5.483991 42 H 12.003014 4.678385 3.636198 2.534513 6.707321 43 H 6.618761 5.166375 4.632640 5.208071 5.933093 44 H 11.474945 6.864970 4.778418 5.186551 7.124941 45 H 4.587305 6.825602 5.997884 7.008165 6.640115 46 H 4.600529 5.593201 4.470949 5.942195 3.822962 47 H 2.674482 8.950906 7.788134 9.076913 8.139959 48 H 2.673190 8.068384 6.704403 8.303169 6.075078 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964533 4.801582 0.000000 39 H 3.097209 4.633682 2.389004 0.000000 40 H 4.973706 6.199891 5.988072 4.955817 0.000000 41 H 4.461144 6.230690 4.723858 2.501634 4.297755 42 H 6.204791 6.991364 4.582097 5.345882 4.213213 43 H 6.842570 5.654553 6.600922 8.272236 9.366274 44 H 7.148841 8.296946 3.767694 4.597785 6.605423 45 H 7.951041 6.661119 7.482472 9.248827 11.197190 46 H 5.534209 4.945365 4.347688 5.924008 9.469618 47 H 9.689437 8.460527 8.859898 10.691175 13.301844 48 H 7.841333 7.199080 6.451515 8.004088 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127471 0.000000 43 H 10.431394 7.514605 0.000000 44 H 5.501814 4.169017 9.341493 0.000000 45 H 11.600506 9.311756 2.266637 10.393264 0.000000 46 H 8.400484 8.025088 4.774357 7.657032 4.295509 47 H 13.147512 11.272930 4.702305 11.668664 2.461120 48 H 10.446420 10.258409 6.322362 9.332966 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905007767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 1 cycles NFock= 1 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 0.000000767 -0.000002989 -0.000001960 2 9 0.000000567 -0.000002447 -0.000000085 3 9 -0.000000319 0.000001301 0.000000745 4 8 -0.000000318 0.000001407 0.000000709 5 7 0.000000041 -0.000001143 0.000003260 6 7 0.000000071 -0.000000034 -0.000001572 7 7 -0.000000254 0.000000285 0.000003833 8 7 -0.000000106 -0.000001519 0.000005300 9 7 -0.000000543 0.000002755 -0.000001182 10 6 -0.000000029 -0.000000002 0.000000236 11 6 0.000000184 -0.000000457 -0.000001562 12 6 0.000000266 -0.000001478 0.000001466 13 6 -0.000000081 0.000000369 0.000000408 14 6 -0.000000051 0.000001041 -0.000002743 15 6 0.000000421 -0.000001218 -0.000001701 16 6 0.000000129 -0.000000855 0.000000197 17 6 -0.000000465 0.000001919 0.000000690 18 6 0.000000274 -0.000001071 -0.000001763 19 6 0.000000113 -0.000000612 0.000000307 20 6 -0.000000554 0.000002277 0.000000828 21 6 0.000000140 -0.000001865 0.000003998 22 6 0.000000723 -0.000002959 -0.000001911 23 6 -0.000000247 0.000000973 0.000000590 24 6 0.000000207 -0.000000289 -0.000001622 25 6 -0.000000353 0.000000204 0.000005350 26 6 0.000000384 -0.000001028 -0.000002001 27 6 -0.000000205 0.000001224 -0.000001195 28 6 0.000000158 -0.000000249 -0.000001905 29 6 -0.000000356 0.000002002 -0.000001039 30 6 -0.000000222 0.000001267 -0.000001425 31 6 -0.000000305 0.000002091 -0.000001352 32 1 0.000000406 -0.000001434 -0.000001891 33 1 0.000000224 -0.000001417 0.000001582 34 1 0.000000494 -0.000002592 0.000001072 35 1 -0.000000288 0.000002003 -0.000002390 36 1 -0.000000142 0.000001471 -0.000002665 37 1 0.000000110 0.000000666 -0.000004016 38 1 -0.000000448 0.000001540 0.000001896 39 1 -0.000000682 0.000002901 0.000000859 40 1 0.000000336 -0.000001596 0.000000144 41 1 -0.000000813 0.000003487 0.000001066 42 1 0.000000485 -0.000003130 0.000003452 43 1 0.000000937 -0.000003769 -0.000002101 44 1 -0.000000611 0.000001015 0.000006243 45 1 0.000000651 -0.000002316 -0.000002476 46 1 -0.000000368 0.000001889 -0.000000810 47 1 0.000000350 -0.000000926 -0.000002254 48 1 -0.000000679 0.000003308 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000101 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=-1.48D-12 R= 2.30D+01 Trust test= 2.30D+01 RLast= 9.58D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00015 0.00279 0.00451 0.00537 0.00587 Eigenvalues --- 0.00906 0.00952 0.01396 0.01511 0.01531 Eigenvalues --- 0.01643 0.01844 0.01971 0.02088 0.02103 Eigenvalues --- 0.02148 0.02153 0.02187 0.02192 0.02201 Eigenvalues --- 0.02203 0.02214 0.02223 0.02239 0.02271 Eigenvalues --- 0.02281 0.02289 0.02300 0.02322 0.02471 Eigenvalues --- 0.02502 0.02606 0.02848 0.03038 0.04111 Eigenvalues --- 0.04879 0.05229 0.05306 0.05637 0.05709 Eigenvalues --- 0.05752 0.05830 0.06759 0.07256 0.07654 Eigenvalues --- 0.07856 0.08503 0.08949 0.09256 0.12394 Eigenvalues --- 0.14366 0.15124 0.15598 0.15958 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16011 Eigenvalues --- 0.16035 0.16045 0.16102 0.16317 0.17294 Eigenvalues --- 0.17849 0.20286 0.20350 0.21504 0.22107 Eigenvalues --- 0.22547 0.22780 0.23194 0.23824 0.24099 Eigenvalues --- 0.24297 0.24443 0.24920 0.25010 0.25221 Eigenvalues --- 0.25528 0.25978 0.26565 0.26985 0.28163 Eigenvalues --- 0.28623 0.29316 0.29827 0.31092 0.31742 Eigenvalues --- 0.32700 0.33782 0.34103 0.34286 0.34565 Eigenvalues --- 0.34577 0.34698 0.34965 0.35018 0.35333 Eigenvalues --- 0.35456 0.35480 0.35568 0.35629 0.35700 Eigenvalues --- 0.35721 0.35859 0.35936 0.36225 0.36577 Eigenvalues --- 0.37174 0.39977 0.41038 0.42075 0.42730 Eigenvalues --- 0.43214 0.43557 0.44424 0.46033 0.46203 Eigenvalues --- 0.46578 0.46897 0.47318 0.47558 0.47705 Eigenvalues --- 0.48211 0.49402 0.50189 0.50976 0.52422 Eigenvalues --- 0.52897 0.53496 0.55265 0.56577 0.60552 Eigenvalues --- 0.63587 0.65935 1.30130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.94547022D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08350 0.91650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 -0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 -0.00000 -0.00000 0.00000 0.00000 -0.82199 D7 1.29999 -0.00000 -0.00000 0.00000 0.00000 1.30000 D8 3.02898 -0.00000 -0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 0.00000 -0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00000 -0.00001 -0.00001 1.96669 D14 -2.23902 -0.00000 -0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16976 -0.00000 -0.00000 -0.00001 -0.00001 -0.16977 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00000 0.00001 -3.01910 D19 0.12975 0.00000 0.00000 0.00000 0.00000 0.12976 D20 -0.00441 -0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20720 D36 1.16422 0.00000 0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 0.00000 -0.00000 -0.00000 2.20572 D54 1.10590 -0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 -0.00000 -0.00000 0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96503 0.00000 0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 -0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 -0.00000 -0.00000 0.00001 0.00001 -2.95749 D90 0.18416 -0.00000 -0.00000 0.00001 0.00001 0.18417 D91 0.19219 -0.00000 -0.00000 0.00001 0.00001 0.19219 D92 -2.94935 -0.00000 -0.00000 0.00001 0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 -0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 0.00000 -3.12069 D105 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.223670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758485 -1.549758 2.613161 2 9 0 -3.555809 -0.925788 1.739880 3 9 0 -6.938346 -0.987073 -1.492569 4 8 0 -0.783350 0.307725 -1.220957 5 7 0 -2.204900 2.004745 0.785067 6 7 0 1.569476 -1.036499 0.238550 7 7 0 -1.995513 2.742867 -0.324587 8 7 0 -3.831086 3.466063 0.764888 9 7 0 8.697612 0.778764 -1.731851 10 6 0 -1.506805 -0.179095 -0.116106 11 6 0 -0.867421 -1.537308 0.291553 12 6 0 -1.388682 0.834274 1.047764 13 6 0 -2.976215 -0.397394 -0.489823 14 6 0 -0.783723 -2.490938 -0.902940 15 6 0 0.499036 -1.348823 0.899833 16 6 0 -3.934696 -0.765134 0.452711 17 6 0 -3.419988 -0.236704 -1.803083 18 6 0 2.669537 -0.932275 1.066361 19 6 0 -5.270003 -0.969427 0.152017 20 6 0 -4.751625 -0.432629 -2.158584 21 6 0 -3.307962 2.438358 1.413194 22 6 0 2.416828 -1.173157 2.389463 23 6 0 -5.651473 -0.795731 -1.169788 24 6 0 3.974368 -0.574138 0.479065 25 6 0 -2.994512 3.608085 -0.292224 26 6 0 5.158477 -0.666101 1.222938 27 6 0 4.034984 -0.132622 -0.849040 28 6 0 6.375838 -0.316996 0.660358 29 6 0 5.247869 0.217493 -1.423052 30 6 0 6.421640 0.126951 -0.666860 31 6 0 7.682358 0.487983 -1.256647 32 1 0 -1.519056 -1.968845 1.058452 33 1 0 -0.344511 1.144798 1.133314 34 1 0 -1.720169 0.407368 1.994171 35 1 0 -0.125941 -2.073292 -1.665877 36 1 0 -1.773973 -2.651230 -1.335286 37 1 0 -0.383414 -3.454977 -0.582196 38 1 0 -1.027226 1.242338 -1.341097 39 1 0 -2.694792 0.040898 -2.558923 40 1 0 -5.980314 -1.250645 0.919207 41 1 0 -5.092947 -0.308907 -3.179135 42 1 0 -3.676164 1.985216 2.323168 43 1 0 3.096209 -1.142900 3.228377 44 1 0 -3.115937 4.364880 -1.053820 45 1 0 5.135634 -1.024030 2.246406 46 1 0 3.118272 -0.065536 -1.422782 47 1 0 7.289909 -0.391372 1.238463 48 1 0 5.291620 0.561334 -2.450356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741559 4.679107 0.000000 4 O 4.530780 4.239651 6.295574 0.000000 5 N 4.975748 3.365211 6.045173 2.987442 0.000000 6 N 2.561234 5.341797 8.682296 3.077806 4.877884 7 N 5.885703 4.489497 6.301447 2.864042 1.349073 8 N 7.045477 4.507188 5.880613 4.817403 2.186399 9 N 9.345099 12.849310 15.737174 9.506395 11.256228 10 C 3.802520 2.863679 5.661195 1.407507 2.463453 11 C 2.834359 3.114328 6.351534 2.387238 3.818186 12 C 3.569930 2.876332 6.369410 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826755 14 C 3.953124 4.137470 6.363070 2.816673 5.008021 15 C 1.744472 4.162500 7.821068 2.981009 4.309391 16 C 5.225813 1.351358 3.585428 3.726013 3.282512 17 C 6.219884 3.611906 3.610862 2.754475 3.633049 18 C 2.534955 6.261678 9.942965 4.323408 5.697837 19 C 6.537330 2.337022 2.342722 4.862739 4.317559 20 C 7.374201 4.107457 2.352177 4.144209 4.592568 21 C 5.820738 3.389046 5.775529 4.225165 1.341384 22 C 1.715217 6.012948 10.130355 5.046710 5.833825 23 C 7.481098 3.588159 1.340464 4.991879 4.852112 24 C 3.980968 7.643094 11.097081 5.128708 6.702807 25 C 7.009251 5.000050 6.173341 4.079725 2.086802 26 C 4.698244 8.733467 12.402021 6.498174 7.845028 27 C 4.972983 8.059266 11.025344 4.852687 6.795204 28 C 6.073532 10.008677 13.503762 7.428566 8.890168 29 C 6.290370 9.424223 12.245802 6.035279 7.975827 30 C 6.755829 10.317469 13.431757 7.228526 8.947144 31 C 8.189495 11.716413 14.696818 8.467702 10.209164 32 H 2.789256 2.387609 6.069621 3.304503 4.041600 33 H 3.266065 3.868809 7.410722 2.536901 2.078901 34 H 3.218264 2.282881 6.428935 3.350314 2.061191 35 H 4.400734 4.967891 6.900636 2.509857 5.192262 36 H 4.818384 3.950790 5.428159 3.122471 5.134170 37 H 3.891542 4.674712 7.063035 3.837433 5.915723 38 H 5.159527 4.537282 6.319381 0.973350 2.547303 39 H 6.419172 4.489492 4.494617 2.348395 3.908830 40 H 6.954881 2.580167 2.608440 5.832431 4.986914 41 H 8.326444 5.190380 2.590350 4.773607 5.422979 42 H 5.678578 2.971305 5.834054 4.872696 2.128557 43 H 2.451321 6.819978 11.090713 6.078804 6.631680 44 H 7.964976 5.999118 6.591412 4.682884 3.127576 45 H 4.423836 8.706745 12.639711 6.987886 8.074182 46 H 4.905135 7.435444 10.098994 3.924629 6.123465 47 H 6.774301 10.870448 14.500230 8.468471 9.802976 48 H 7.116546 9.901850 12.364749 6.203306 8.291514 6 7 8 9 10 6 N 0.000000 7 N 5.225885 0.000000 8 N 7.050969 2.253730 0.000000 9 N 7.614984 10.962711 13.054638 0.000000 10 C 3.213165 2.969875 4.411985 10.375849 0.000000 11 C 2.488390 4.469018 5.834474 10.047299 1.555552 12 C 3.592396 2.427822 3.601621 10.462441 1.547728 13 C 4.647826 3.293982 4.151073 11.798484 1.531824 14 C 2.992647 5.403299 6.895936 10.063486 2.546875 15 C 1.296411 4.946100 6.476982 8.869557 2.534520 16 C 5.515017 4.082976 4.243963 12.912441 2.561572 17 C 5.450017 3.618414 4.524816 12.160283 2.551368 18 C 1.380677 6.099516 7.854576 6.862604 4.405376 19 C 6.840356 4.972984 4.703156 14.202092 3.854631 20 C 6.787284 4.587316 4.959222 13.510424 3.842506 21 C 6.102772 2.198893 1.322927 12.521158 3.526186 22 C 2.315838 6.493848 7.949719 7.761667 4.760350 23 C 7.360943 5.157721 5.021920 14.446148 4.320736 24 C 2.460718 6.876617 8.793750 5.387720 5.527526 25 C 6.533289 1.321987 1.355548 12.115418 4.072717 26 C 3.739938 8.074371 9.904384 4.831552 6.815878 27 C 2.842284 6.701521 8.799452 4.832192 5.590240 28 C 4.878188 8.967296 10.885943 3.509130 7.921993 29 C 4.226581 7.749240 9.887755 3.508719 6.891372 30 C 5.071181 8.820920 10.877406 2.595980 7.953442 31 C 6.475105 9.980703 12.062958 1.158064 9.283671 32 H 3.328744 4.933562 5.913534 10.941456 2.140781 33 H 3.036775 2.721233 4.204785 9.492268 2.159784 34 H 3.998589 3.302576 3.914425 11.070291 2.200621 35 H 2.752494 5.337579 7.093742 9.273277 2.810082 36 H 4.032738 5.492438 6.787026 11.026161 2.769338 37 H 3.215034 6.409251 7.848687 10.085202 3.494375 38 H 3.798847 2.054862 4.152320 9.743719 1.936768 39 H 5.212545 3.575176 4.906184 11.446195 2.725264 40 H 7.583435 5.777006 5.185589 15.052845 4.715122 41 H 7.523154 5.201525 5.603393 13.908889 4.717988 42 H 6.402587 3.226334 2.155260 13.077043 3.916684 43 H 3.358764 7.324504 8.677484 7.724789 5.770808 44 H 7.266237 2.101917 2.151048 12.364461 4.910836 45 H 4.092569 8.464796 10.136957 5.635981 7.100519 46 H 2.470134 5.936663 8.096399 5.651319 4.807456 47 H 5.842891 9.923993 11.780518 3.489070 8.902926 48 H 4.861856 7.898120 10.099456 3.487736 7.226032 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059511 0.000000 15 C 1.507560 2.889857 3.861829 2.489957 0.000000 16 C 3.167080 3.065026 1.393661 3.839898 4.494284 17 C 3.548896 3.660673 1.395495 3.583534 4.888896 18 C 3.671031 4.426079 5.880674 4.269963 2.216375 19 C 4.441249 4.372683 2.449622 4.853312 5.829664 20 C 4.723402 4.816129 2.436818 4.643008 6.145141 21 C 4.797942 2.527898 3.431184 6.002851 5.394397 22 C 3.914093 4.506865 6.162549 4.777027 2.434704 23 C 5.056936 5.074036 2.788912 5.161387 6.512910 24 C 4.940221 5.573988 7.020014 5.312579 3.585403 25 C 5.598248 3.473944 4.010392 6.516030 6.180357 26 C 6.159377 6.719158 8.317389 6.569560 4.720264 27 C 5.225675 5.826569 7.025386 5.365119 4.128030 28 C 7.354589 7.858961 9.422859 7.643902 5.971500 29 C 6.589080 7.108386 8.299672 6.632210 5.513670 30 C 7.537820 8.027538 9.414136 7.669833 6.301561 31 C 8.921741 9.365575 10.722737 8.981849 7.721682 32 H 1.094982 2.806169 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190204 2.642769 34 H 2.721737 1.089870 2.897502 4.203612 3.034247 35 H 2.160695 4.172805 3.509387 1.090494 2.738305 36 H 2.170084 4.239825 2.690719 1.092343 3.443631 37 H 2.162210 4.697341 4.009983 1.092015 2.722318 38 H 3.227618 2.450270 2.685507 3.766779 3.750381 39 H 3.735671 3.917086 2.133652 3.578360 4.908651 40 H 5.159244 5.044453 3.426079 5.644741 6.480123 41 H 5.604437 5.735427 3.423563 5.339638 6.999263 42 H 4.942132 2.860751 3.752290 6.229762 5.529375 43 H 4.948824 5.364562 7.159268 5.825706 3.494257 44 H 6.457683 4.457044 4.797590 7.243219 7.037839 45 H 6.334159 6.888884 8.583805 6.863598 4.839090 46 H 4.581573 5.217843 6.174408 4.623675 3.728507 47 H 8.291673 8.766785 10.410587 8.612626 6.866392 48 H 7.060889 7.545712 8.551020 6.972851 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634787 6.767558 0.000000 19 C 1.383907 2.789598 7.992103 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402600 4.184847 6.871096 4.129549 4.804615 22 C 6.652769 7.247261 1.368387 8.008436 8.521726 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911414 7.745874 1.475047 9.258597 9.117027 25 C 4.534746 4.152846 7.385260 5.131163 4.785197 26 C 9.126272 9.106659 2.508024 10.487710 10.473744 27 C 8.100026 7.516491 2.484482 9.396018 8.888724 28 C 10.322356 10.101147 3.778898 11.675174 11.479557 29 C 9.423563 8.688064 3.763899 10.701180 10.047564 30 C 10.454805 9.913671 4.266649 11.771454 11.286285 31 C 11.808817 11.139383 5.704549 13.109998 12.500598 32 H 2.766072 3.847367 4.314957 3.986235 4.812357 33 H 4.123164 4.470965 3.661038 5.449162 5.722545 34 H 2.941936 4.209910 4.682413 4.229707 5.209672 35 H 4.550418 3.773940 4.072069 5.566384 4.932696 36 H 3.379795 2.959414 5.335495 4.154848 3.803475 37 H 4.573608 4.590057 4.289788 5.531346 5.540835 38 H 3.962458 2.850668 4.918419 5.012231 4.164727 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656959 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336146 4.693453 7.096424 3.998016 5.204679 43 H 7.568398 8.282366 2.213758 8.915581 9.545277 44 H 5.408978 4.672089 8.125683 5.877829 5.187684 45 H 9.249608 9.498257 2.735426 10.614458 10.840275 46 H 7.331526 6.551547 2.673655 8.582551 7.912739 47 H 11.258280 11.134487 4.655108 12.620060 12.511602 48 H 9.762798 8.771998 4.633949 10.984693 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838814 0.000000 23 C 4.756382 8.826562 0.000000 24 C 7.935998 2.536607 9.768554 0.000000 25 C 2.091640 7.702877 5.217582 8.164017 0.000000 26 C 9.019670 3.022337 11.072350 1.401398 9.329287 27 C 8.102253 3.766834 9.714425 1.400883 7.982278 28 C 10.096273 4.404154 12.175172 2.421992 10.203780 29 C 9.283253 4.948128 10.949266 2.422092 8.983971 30 C 10.214421 5.202875 12.118760 2.791740 10.046022 31 C 11.476897 6.616594 13.395765 4.229656 11.165156 32 H 4.769640 4.230353 4.839227 5.697246 5.924816 33 H 3.245562 3.817829 6.101948 4.694199 3.888759 34 H 2.642640 4.446241 5.187796 5.973831 4.134747 35 H 6.321466 4.870492 5.692958 4.864234 6.511042 36 H 5.984244 5.798385 4.301775 6.375705 6.461944 37 H 6.875025 4.677479 5.930371 5.330645 7.535832 38 H 3.770722 5.622561 5.056356 5.623924 3.250709 39 H 4.679905 7.217279 3.372181 7.354274 4.237049 40 H 4.581947 8.525236 2.163095 9.987347 5.830080 41 H 5.641199 9.388979 2.141594 9.781052 5.299105 42 H 1.081186 6.863255 4.882239 8.275364 3.152559 43 H 7.558684 1.079931 9.797260 2.941661 8.489014 44 H 3.136003 8.552048 5.751026 8.775879 1.080514 45 H 9.163880 2.726648 11.317427 2.162044 9.695380 46 H 7.457127 4.031384 8.803727 2.146765 7.220789 47 H 10.970542 5.067831 13.169759 3.406303 11.140376 48 H 9.612651 5.890393 11.101026 3.406752 9.088466 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805412 6.152853 8.075669 7.531879 8.391884 33 H 5.793985 4.974084 6.893738 6.218490 7.075128 34 H 7.004491 6.441834 8.237055 7.763183 8.570226 35 H 6.184699 4.663338 7.125242 5.846751 6.979249 36 H 7.651412 6.350103 8.709229 7.585746 8.679468 37 H 6.461338 5.534572 7.555021 6.775354 7.690653 38 H 6.962710 5.268644 7.825771 6.358760 7.562029 39 H 8.745065 6.945769 9.631624 8.025413 9.311104 40 H 11.158253 10.231465 12.394079 11.563464 12.578627 41 H 11.162326 9.422290 12.094412 10.502067 11.793524 42 H 9.289287 8.602903 10.445470 9.838565 10.693880 43 H 2.915831 4.304333 4.246505 5.302461 5.276731 44 H 9.947880 8.450156 10.721574 9.342933 10.443905 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400830 3.328653 0.000000 34 H 9.948961 2.561719 1.782501 0.000000 35 H 8.227827 3.061641 4.270755 4.700126 0.000000 36 H 9.964088 2.502123 4.748387 4.521416 1.777446 37 H 9.003250 2.487971 4.909421 4.831386 1.774742 38 H 8.742599 4.038741 2.568720 3.507329 3.451261 39 H 10.468097 4.301956 4.513871 4.670637 3.444754 40 H 13.943665 4.520843 6.127501 4.696104 6.452371 41 H 12.943702 5.786643 6.577090 6.217055 5.483991 42 H 12.003033 4.678377 3.636202 2.534513 6.707313 43 H 6.618760 5.166374 4.632645 5.208079 5.933093 44 H 11.474957 6.864968 4.778418 5.186551 7.124939 45 H 4.587305 6.825599 5.997897 7.008178 6.640111 46 H 4.600529 5.593203 4.470951 5.942198 3.822970 47 H 2.674482 8.950905 7.788148 9.076926 8.139956 48 H 2.673190 8.068386 6.704409 8.303175 6.075083 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964536 4.801583 0.000000 39 H 3.097217 4.633688 2.389004 0.000000 40 H 4.973699 6.199886 5.988074 4.955817 0.000000 41 H 4.461148 6.230695 4.723858 2.501634 4.297755 42 H 6.204776 6.991355 4.582093 5.345865 4.213195 43 H 6.842569 5.654551 6.600921 8.272237 9.366277 44 H 7.148838 8.296944 3.767693 4.597773 6.605423 45 H 7.951036 6.661110 7.482475 9.248829 11.197192 46 H 5.534215 4.945372 4.347685 5.924008 9.469618 47 H 9.689433 8.460518 8.859902 10.691177 13.301846 48 H 7.841337 7.199083 6.451514 8.004089 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127447 0.000000 43 H 10.431396 7.514622 0.000000 44 H 5.501801 4.169017 9.341498 0.000000 45 H 11.600507 9.311779 2.266639 10.393279 0.000000 46 H 8.400484 8.025091 4.774356 7.657028 4.295509 47 H 13.147513 11.272955 4.702306 11.668681 2.461119 48 H 10.446420 10.258417 6.322361 9.332968 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906168070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2950. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2950. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000821 -0.000003201 -0.000001962 2 9 0.000000481 -0.000002403 -0.000000081 3 9 -0.000000259 0.000001280 0.000000733 4 8 -0.000000395 0.000001396 0.000000743 5 7 0.000000168 -0.000001148 0.000003132 6 7 0.000000236 -0.000000226 -0.000001647 7 7 -0.000000330 0.000000096 0.000003932 8 7 0.000000018 -0.000001083 0.000005411 9 7 -0.000000410 0.000002791 -0.000001271 10 6 0.000000026 -0.000000045 0.000000274 11 6 0.000000113 -0.000000475 -0.000001564 12 6 0.000000122 -0.000001381 0.000001505 13 6 -0.000000098 0.000000393 0.000000363 14 6 -0.000000045 0.000000999 -0.000002776 15 6 0.000000279 -0.000001054 -0.000001610 16 6 0.000000108 -0.000000876 0.000000178 17 6 -0.000000456 0.000001937 0.000000743 18 6 0.000000265 -0.000001138 -0.000001781 19 6 0.000000212 -0.000000599 0.000000398 20 6 -0.000000510 0.000002261 0.000000863 21 6 0.000000130 -0.000002079 0.000003917 22 6 0.000000729 -0.000002736 -0.000001916 23 6 -0.000000338 0.000000981 0.000000499 24 6 0.000000154 -0.000000293 -0.000001652 25 6 -0.000000464 0.000000135 0.000005314 26 6 0.000000405 -0.000001136 -0.000001998 27 6 -0.000000241 0.000001286 -0.000001135 28 6 0.000000245 -0.000000318 -0.000001967 29 6 -0.000000312 0.000002109 -0.000000962 30 6 -0.000000097 0.000001320 -0.000001495 31 6 -0.000000612 0.000002003 -0.000001185 32 1 0.000000463 -0.000001408 -0.000001953 33 1 0.000000203 -0.000001435 0.000001572 34 1 0.000000514 -0.000002583 0.000001045 35 1 -0.000000269 0.000002014 -0.000002395 36 1 -0.000000121 0.000001480 -0.000002649 37 1 0.000000112 0.000000672 -0.000004003 38 1 -0.000000437 0.000001538 0.000001876 39 1 -0.000000659 0.000002874 0.000000861 40 1 0.000000312 -0.000001589 0.000000129 41 1 -0.000000819 0.000003464 0.000001054 42 1 0.000000497 -0.000003098 0.000003508 43 1 0.000000918 -0.000003717 -0.000002110 44 1 -0.000000578 0.000001031 0.000006238 45 1 0.000000653 -0.000002349 -0.000002520 46 1 -0.000000379 0.000001928 -0.000000776 47 1 0.000000335 -0.000000963 -0.000002295 48 1 -0.000000689 0.000003345 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000062 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= 1.18D-11 DEPred=-1.22D-11 R=-9.66D-01 Trust test=-9.66D-01 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00035 0.00265 0.00385 0.00446 0.00549 Eigenvalues --- 0.00851 0.00909 0.01226 0.01506 0.01516 Eigenvalues --- 0.01629 0.01844 0.01934 0.02089 0.02104 Eigenvalues --- 0.02148 0.02152 0.02179 0.02190 0.02200 Eigenvalues --- 0.02203 0.02213 0.02222 0.02237 0.02271 Eigenvalues --- 0.02280 0.02289 0.02294 0.02312 0.02411 Eigenvalues --- 0.02478 0.02506 0.02818 0.02986 0.04094 Eigenvalues --- 0.04878 0.05165 0.05298 0.05637 0.05712 Eigenvalues --- 0.05717 0.05828 0.06732 0.07107 0.07259 Eigenvalues --- 0.07648 0.08329 0.08840 0.09178 0.11782 Eigenvalues --- 0.12755 0.14806 0.15234 0.15962 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16013 Eigenvalues --- 0.16021 0.16046 0.16102 0.16310 0.17231 Eigenvalues --- 0.17411 0.19401 0.20347 0.20864 0.22084 Eigenvalues --- 0.22408 0.22764 0.23130 0.23751 0.23999 Eigenvalues --- 0.24260 0.24512 0.24907 0.25008 0.25236 Eigenvalues --- 0.25412 0.25983 0.26559 0.26896 0.27953 Eigenvalues --- 0.28153 0.29330 0.29895 0.30680 0.31523 Eigenvalues --- 0.32402 0.33733 0.34107 0.34203 0.34535 Eigenvalues --- 0.34577 0.34631 0.34942 0.34978 0.35194 Eigenvalues --- 0.35435 0.35478 0.35508 0.35616 0.35678 Eigenvalues --- 0.35700 0.35875 0.35928 0.36218 0.36535 Eigenvalues --- 0.37136 0.39694 0.40488 0.42072 0.42306 Eigenvalues --- 0.42827 0.43447 0.44393 0.45657 0.46124 Eigenvalues --- 0.46490 0.46833 0.47287 0.47559 0.47692 Eigenvalues --- 0.48121 0.48935 0.49885 0.50742 0.52351 Eigenvalues --- 0.52905 0.53427 0.55266 0.56583 0.60392 Eigenvalues --- 0.63528 0.65800 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.09519792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.00504 -0.00504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94887 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 -0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A78 2.08709 0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 -0.00000 -0.00000 -0.00000 3.14178 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 -0.00000 0.00001 0.00001 -3.13856 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82199 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.30000 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 -0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 -0.00000 0.00001 0.00001 -1.01976 D11 1.05770 0.00000 -0.00000 0.00001 0.00001 1.05771 D12 3.12696 -0.00000 -0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 -0.00000 0.00003 0.00003 1.96672 D14 -2.23903 0.00000 -0.00000 0.00003 0.00003 -2.23900 D15 -0.16977 0.00000 -0.00000 0.00003 0.00003 -0.16974 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00002 -0.00002 -3.01912 D19 0.12976 0.00000 0.00000 -0.00002 -0.00002 0.12974 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D22 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 -0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 -0.00000 0.00001 0.00001 1.22383 D32 -3.00989 -0.00000 -0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 -0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 -0.00000 0.00001 0.00001 -0.84226 D35 1.20720 0.00000 -0.00000 0.00001 0.00001 1.20721 D36 1.16422 -0.00000 -0.00000 0.00001 0.00001 1.16423 D37 -2.96542 0.00000 -0.00000 0.00001 0.00001 -2.96541 D38 -0.91595 -0.00000 -0.00000 0.00001 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 -0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 -0.00000 0.00001 0.00001 0.09974 D50 1.18182 0.00000 -0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 -0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 -0.00000 0.00001 0.00001 -0.93700 D53 2.20572 0.00000 -0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 -0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 -0.00000 -0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 0.00000 -0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 -0.00000 -0.00000 -0.00000 1.05286 D62 -1.03935 0.00000 -0.00000 -0.00000 -0.00000 -1.03936 D63 1.86188 -0.00000 -0.00000 -0.00001 -0.00001 1.86188 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28327 D65 -2.25645 -0.00000 -0.00000 -0.00001 -0.00001 -2.25646 D66 0.88159 0.00000 -0.00000 -0.00000 -0.00000 0.88158 D67 -0.17300 -0.00000 -0.00000 -0.00001 -0.00001 -0.17301 D68 2.96503 0.00000 -0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14035 0.00000 -0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 -0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00002 -0.00002 -2.95751 D90 0.18417 -0.00000 0.00000 -0.00002 -0.00002 0.18414 D91 0.19219 -0.00000 0.00000 -0.00002 -0.00002 0.19217 D92 -2.94934 -0.00000 0.00000 -0.00002 -0.00002 -2.94936 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 -0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 -0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.899574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758474 -1.549771 2.613150 2 9 0 -3.555808 -0.925774 1.739881 3 9 0 -6.938355 -0.987066 -1.492558 4 8 0 -0.783356 0.307715 -1.220972 5 7 0 -2.204886 2.004738 0.785066 6 7 0 1.569473 -1.036513 0.238542 7 7 0 -1.995514 2.742855 -0.324594 8 7 0 -3.831045 3.466088 0.764927 9 7 0 8.697607 0.778787 -1.731833 10 6 0 -1.506806 -0.179103 -0.116118 11 6 0 -0.867425 -1.537320 0.291536 12 6 0 -1.388671 0.834262 1.047754 13 6 0 -2.976218 -0.397397 -0.489827 14 6 0 -0.783725 -2.490944 -0.902961 15 6 0 0.499031 -1.348837 0.899820 16 6 0 -3.934698 -0.765126 0.452712 17 6 0 -3.419994 -0.236715 -1.803086 18 6 0 2.669530 -0.932282 1.066358 19 6 0 -5.270008 -0.969415 0.152024 20 6 0 -4.751633 -0.432636 -2.158582 21 6 0 -3.307924 2.438374 1.413220 22 6 0 2.416815 -1.173161 2.389458 23 6 0 -5.651480 -0.795727 -1.169781 24 6 0 3.974362 -0.574139 0.479067 25 6 0 -2.994496 3.608091 -0.292207 26 6 0 5.158465 -0.666068 1.222952 27 6 0 4.034984 -0.132651 -0.849047 28 6 0 6.375826 -0.316956 0.660376 29 6 0 5.247869 0.217470 -1.423055 30 6 0 6.421634 0.126963 -0.666851 31 6 0 7.682352 0.488002 -1.256634 32 1 0 -1.519061 -1.968859 1.058432 33 1 0 -0.344499 1.144782 1.133296 34 1 0 -1.720153 0.407356 1.994162 35 1 0 -0.125943 -2.073295 -1.665895 36 1 0 -1.773975 -2.651236 -1.335308 37 1 0 -0.383415 -3.454984 -0.582221 38 1 0 -1.027230 1.242329 -1.341110 39 1 0 -2.694800 0.040877 -2.558932 40 1 0 -5.980317 -1.250625 0.919217 41 1 0 -5.092958 -0.308921 -3.179133 42 1 0 -3.676110 1.985239 2.323205 43 1 0 3.096191 -1.142899 3.228376 44 1 0 -3.115926 4.364887 -1.053801 45 1 0 5.135618 -1.023973 2.246428 46 1 0 3.118276 -0.065592 -1.422799 47 1 0 7.289893 -0.391304 1.238491 48 1 0 5.291625 0.561289 -2.450366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445785 0.000000 3 F 8.741548 4.679107 0.000000 4 O 4.530782 4.239651 6.295573 0.000000 5 N 4.975734 3.365199 6.045179 2.987444 0.000000 6 N 2.561234 5.341797 8.682298 3.077813 4.877877 7 N 5.885697 4.489478 6.301439 2.864041 1.349073 8 N 7.045456 4.507188 5.880663 4.817419 2.186399 9 N 9.345100 12.849300 15.737179 9.506395 11.256202 10 C 3.802516 2.863679 5.661194 1.407507 2.463455 11 C 2.834359 3.114338 6.351533 2.387237 3.818187 12 C 3.569918 2.876326 6.369412 2.406403 1.450939 13 C 4.990426 2.363621 4.129372 2.416692 2.826758 14 C 3.953128 4.137489 6.363077 2.816668 5.008023 15 C 1.744473 4.162501 7.821066 2.981013 4.309386 16 C 5.225803 1.351358 3.585428 3.726012 3.282507 17 C 6.219876 3.611906 3.610861 2.754473 3.633061 18 C 2.534955 6.261671 9.942963 4.323412 5.697819 19 C 6.537319 2.337022 2.342722 4.862738 4.317557 20 C 7.374191 4.107456 2.352177 4.144208 4.592578 21 C 5.820715 3.389048 5.775570 4.225177 1.341384 22 C 1.715217 6.012935 10.130345 5.046711 5.833802 23 C 7.481087 3.588159 1.340464 4.991877 4.852118 24 C 3.980968 7.643086 11.097081 5.128711 6.702787 25 C 7.009239 5.000039 6.173357 4.079734 2.086802 26 C 4.698245 8.733454 12.402020 6.498173 7.844991 27 C 4.972983 8.059263 11.025348 4.852695 6.795199 28 C 6.073533 10.008664 13.503762 7.428564 8.890131 29 C 6.290371 9.424219 12.245807 6.035284 7.975818 30 C 6.755829 10.317460 13.431760 7.228527 8.947120 31 C 8.189495 11.716404 14.696822 8.467702 10.209138 32 H 2.789256 2.387622 6.069614 3.304502 4.041604 33 H 3.266057 3.868805 7.410724 2.536899 2.078901 34 H 3.218242 2.282877 6.428940 3.350314 2.061191 35 H 4.400739 4.967907 6.900645 2.509851 5.192260 36 H 4.818386 3.950815 5.428169 3.122465 5.134176 37 H 3.891548 4.674735 7.063043 3.837429 5.915725 38 H 5.159528 4.537278 6.319378 0.973350 2.547306 39 H 6.419166 4.489492 4.494617 2.348395 3.908847 40 H 6.954869 2.580166 2.608440 5.832430 4.986909 41 H 8.326434 5.190380 2.590349 4.773605 5.422993 42 H 5.678547 2.971319 5.834114 4.872710 2.128557 43 H 2.451320 6.819960 11.090700 6.078804 6.631652 44 H 7.964966 5.999104 6.591424 4.682892 3.127576 45 H 4.423838 8.706729 12.639708 6.987883 8.074136 46 H 4.905134 7.435446 10.099001 3.924643 6.123478 47 H 6.774302 10.870432 14.500228 8.468467 9.802931 48 H 7.116546 9.901849 12.364757 6.203313 8.291516 6 7 8 9 10 6 N 0.000000 7 N 5.225885 0.000000 8 N 7.050964 2.253729 0.000000 9 N 7.614984 10.962696 13.054597 0.000000 10 C 3.213165 2.969872 4.412000 10.375844 0.000000 11 C 2.488391 4.469016 5.834487 10.047298 1.555552 12 C 3.592387 2.427822 3.601623 10.462418 1.547728 13 C 4.647827 3.293974 4.151103 11.798482 1.531823 14 C 2.992648 5.403295 6.895958 10.063490 2.546876 15 C 1.296411 4.946099 6.476979 8.869556 2.534519 16 C 5.515018 4.082961 4.243983 12.912437 2.561571 17 C 5.450019 3.618414 4.524865 12.160287 2.551367 18 C 1.380677 6.099509 7.854553 6.862604 4.405373 19 C 6.840357 4.972969 4.703185 14.202091 3.854631 20 C 6.787286 4.587314 4.959278 13.510430 3.842505 21 C 6.102763 2.198893 1.322927 12.521117 3.526200 22 C 2.315838 6.493836 7.949685 7.761668 4.760343 23 C 7.360945 5.157712 5.021967 14.446152 4.320736 24 C 2.460718 6.876608 8.793721 5.387720 5.527522 25 C 6.533289 1.321987 1.355549 12.115393 4.072723 26 C 3.739940 8.074346 9.904332 4.831551 6.815869 27 C 2.842280 6.701529 8.799446 4.832192 5.590240 28 C 4.878189 8.967271 10.885889 3.509129 7.921984 29 C 4.226579 7.749244 9.887743 3.508720 6.891370 30 C 5.071181 8.820908 10.877370 2.595980 7.953436 31 C 6.475104 9.980689 12.062919 1.158064 9.283665 32 H 3.328744 4.933561 5.913549 10.941456 2.140781 33 H 3.036762 2.721237 4.204779 9.492239 2.159783 34 H 3.998575 3.302576 3.914425 11.070263 2.200620 35 H 2.752496 5.337573 7.093761 9.273281 2.810081 36 H 4.032738 5.492435 6.787059 11.026165 2.769340 37 H 3.215032 6.409247 7.848707 10.085206 3.494375 38 H 3.798853 2.054862 4.152334 9.743715 1.936768 39 H 5.212547 3.575185 4.906237 11.446202 2.725264 40 H 7.583436 5.776989 5.185610 15.052841 4.715122 41 H 7.523156 5.201528 5.603457 13.908898 4.717987 42 H 6.402574 3.226333 2.155261 13.076992 3.916702 43 H 3.358764 7.324489 8.677439 7.724792 5.770799 44 H 7.266240 2.101917 2.151048 12.364441 4.910842 45 H 4.092573 8.464762 10.136890 5.635980 7.100509 46 H 2.470127 5.936689 8.096417 5.651319 4.807461 47 H 5.842893 9.923960 11.780450 3.489068 8.902916 48 H 4.861852 7.898135 10.099459 3.487737 7.226033 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902338 3.059517 0.000000 15 C 1.507559 2.889849 3.861828 2.489957 0.000000 16 C 3.167085 3.065023 1.393660 3.839912 4.494282 17 C 3.548891 3.660677 1.395495 3.583530 4.888893 18 C 3.671031 4.426062 5.880671 4.269967 2.216376 19 C 4.441252 4.372683 2.449622 4.853326 5.829663 20 C 4.723397 4.816132 2.436818 4.643007 6.145138 21 C 4.797954 2.527899 3.431212 6.002870 5.394391 22 C 3.914092 4.506844 6.162540 4.777031 2.434704 23 C 5.056935 5.074038 2.788912 5.161395 6.512908 24 C 4.940221 5.573969 7.020011 5.312582 3.585403 25 C 5.598254 3.473945 4.010402 6.516039 6.180356 26 C 6.159380 6.719128 8.317383 6.569573 4.720266 27 C 5.225671 5.826561 7.025388 5.365110 4.128027 28 C 7.354591 7.858930 9.422853 7.643913 5.971502 29 C 6.589076 7.108375 8.299673 6.632204 5.513667 30 C 7.537819 8.027516 9.414134 7.669836 6.301561 31 C 8.921740 9.365552 10.722735 8.981852 7.721682 32 H 1.094982 2.806173 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455255 4.190198 2.642762 34 H 2.721736 1.089870 2.897504 4.203613 3.034235 35 H 2.160695 4.172800 3.509393 1.090494 2.738307 36 H 2.170084 4.239828 2.690728 1.092343 3.443631 37 H 2.162210 4.697339 4.009988 1.092015 2.722317 38 H 3.227618 2.450271 2.685505 3.766775 3.750384 39 H 3.735662 3.917092 2.133653 3.578347 4.908648 40 H 5.159249 5.044451 3.426079 5.644758 6.480122 41 H 5.604431 5.735432 3.423563 5.339632 6.999259 42 H 4.942147 2.860752 3.752327 6.229787 5.529367 43 H 4.948823 5.364538 7.159257 5.825712 3.494256 44 H 6.457689 4.457045 4.797597 7.243227 7.037841 45 H 6.334165 6.888847 8.583797 6.863619 4.839094 46 H 4.581565 5.217848 6.174414 4.623654 3.728501 47 H 8.291677 8.766748 10.410579 8.612642 6.866395 48 H 7.060884 7.545708 8.551024 6.972837 6.151527 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767557 0.000000 19 C 1.383908 2.789598 7.992099 0.000000 20 C 2.756228 1.392129 8.107006 2.428115 0.000000 21 C 3.402621 4.184888 6.871070 4.129578 4.804661 22 C 6.652758 7.247255 1.368387 8.008425 8.521719 23 C 2.362364 2.386022 8.617319 1.386671 1.385383 24 C 7.911409 7.745875 1.475047 9.258594 9.117028 25 C 4.534745 4.152871 7.385248 5.131165 4.785223 26 C 9.126263 9.106657 2.508024 10.487704 10.473743 27 C 8.100026 7.516496 2.484481 9.396020 8.888729 28 C 10.322349 10.101147 3.778898 11.675169 11.479558 29 C 9.423562 8.688069 3.763899 10.701182 10.047570 30 C 10.454800 9.913674 4.266649 11.771452 11.286289 31 C 11.808812 11.139386 5.704548 13.109996 12.500603 32 H 2.766075 3.847357 4.314957 3.986234 4.812347 33 H 4.123162 4.470967 3.661017 5.449161 5.722547 34 H 2.941936 4.209915 4.682389 4.229709 5.209677 35 H 4.550431 3.773940 4.072074 5.566398 4.932698 36 H 3.379815 2.959410 5.335498 4.154867 3.803473 37 H 4.573624 4.590053 4.289792 5.531361 5.540833 38 H 3.962454 2.850669 4.918421 5.012228 4.164727 39 H 3.355143 1.083636 6.547198 3.873198 2.148268 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336183 4.693502 7.096389 3.998064 5.204737 43 H 7.568383 8.282358 2.213758 8.915566 9.545268 44 H 5.408974 4.672112 8.125674 5.877828 5.187707 45 H 9.249597 9.498255 2.735427 10.614450 10.840273 46 H 7.331530 6.551555 2.673654 8.582556 7.912747 47 H 11.258269 11.134486 4.655109 12.620053 12.511601 48 H 9.762800 8.772006 4.633949 10.984697 10.096537 21 22 23 24 25 21 C 0.000000 22 C 6.838777 0.000000 23 C 4.756423 8.826552 0.000000 24 C 7.935967 2.536607 9.768554 0.000000 25 C 2.091640 7.702856 5.217597 8.164000 0.000000 26 C 9.019618 3.022337 11.072348 1.401398 9.329251 27 C 8.102242 3.766835 9.714429 1.400883 7.982282 28 C 10.096219 4.404155 12.175171 2.421992 10.203742 29 C 9.283236 4.948129 10.949270 2.422092 8.983970 30 C 10.214383 5.202877 12.118762 2.791740 10.046000 31 C 11.476857 6.616595 13.395767 4.229656 11.165132 32 H 4.769655 4.230353 4.839221 5.697246 5.924822 33 H 3.245555 3.817808 6.101950 4.694173 3.888758 34 H 2.642639 4.446212 5.187801 5.973805 4.134748 35 H 6.321480 4.870498 5.692967 4.864240 6.511049 36 H 5.984274 5.798389 4.301785 6.375709 6.461958 37 H 6.875043 4.677487 5.930378 5.330649 7.535841 38 H 3.770733 5.622560 5.056354 5.623924 3.250718 39 H 4.679947 7.217275 3.372181 7.354278 4.237083 40 H 4.581968 8.525224 2.163095 9.987342 5.830077 41 H 5.641249 9.388973 2.141594 9.781056 5.299138 42 H 1.081186 6.863207 4.882296 8.275324 3.152559 43 H 7.558637 1.079931 9.797248 2.941662 8.488986 44 H 3.136003 8.552032 5.751037 8.775868 1.080514 45 H 9.163814 2.726647 11.317423 2.162044 9.695332 46 H 7.457138 4.031385 8.803734 2.146764 7.220815 47 H 10.970476 5.067832 13.169756 3.406303 11.140326 48 H 9.612648 5.890395 11.101033 3.406751 9.088479 26 27 28 29 30 26 C 0.000000 27 C 2.416593 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428700 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805416 6.152849 8.075672 7.531876 8.391884 33 H 5.793947 4.974072 6.893700 6.218474 7.075100 34 H 7.004455 6.441820 8.237019 7.763166 8.570199 35 H 6.184714 4.663330 7.125255 5.846745 6.979254 36 H 7.651425 6.350096 8.709241 7.585741 8.679472 37 H 6.461357 5.534559 7.555038 6.775344 7.690657 38 H 6.962701 5.268653 7.825762 6.358766 7.562026 39 H 8.745066 6.945776 9.631627 8.025421 9.311109 40 H 11.158245 10.231465 12.394072 11.563464 12.578623 41 H 11.162328 9.422298 12.094416 10.502075 11.793531 42 H 9.289225 8.602884 10.445407 9.838540 10.693833 43 H 2.915830 4.304336 4.246506 5.302465 5.276733 44 H 9.947847 8.450165 10.721540 9.342938 10.443888 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394546 1.083532 3.874846 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409329 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400801 3.328658 0.000000 34 H 9.948933 2.561724 1.782501 0.000000 35 H 8.227831 3.061641 4.270744 4.700123 0.000000 36 H 9.964092 2.502122 4.748385 4.521421 1.777446 37 H 9.003253 2.487972 4.909416 4.831386 1.774742 38 H 8.742594 4.038741 2.568720 3.507329 3.451255 39 H 10.468103 4.301944 4.513875 4.670643 3.444744 40 H 13.943661 4.520846 6.127499 4.696105 6.452387 41 H 12.943710 5.786631 6.577094 6.217061 5.483990 42 H 12.002984 4.678397 3.636191 2.534512 6.707332 43 H 6.618763 5.166374 4.632622 5.208046 5.933100 44 H 11.474938 6.864973 4.778419 5.186551 7.124945 45 H 4.587305 6.825606 5.997853 7.008134 6.640133 46 H 4.600529 5.593195 4.470955 5.942196 3.822947 47 H 2.674481 8.950909 7.788104 9.076884 8.139974 48 H 2.673190 8.068380 6.704401 8.303165 6.075069 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801579 0.000000 39 H 3.097199 4.633674 2.389009 0.000000 40 H 4.973722 6.199906 5.988069 4.955817 0.000000 41 H 4.461141 6.230687 4.723859 2.501633 4.297754 42 H 6.204815 6.991378 4.582105 5.345912 4.213237 43 H 6.842573 5.654560 6.600918 8.272233 9.366260 44 H 7.148850 8.296951 3.767701 4.597807 6.605415 45 H 7.951056 6.661141 7.482463 9.248829 11.197182 46 H 5.534196 4.945341 4.347706 5.924018 9.469622 47 H 9.689450 8.460543 8.859889 10.691178 13.301836 48 H 7.841324 7.199062 6.451526 8.004099 11.903521 41 42 43 44 45 41 H 0.000000 42 H 6.127508 0.000000 43 H 10.431388 7.514562 0.000000 44 H 5.501833 4.169017 9.341475 0.000000 45 H 11.600508 9.311703 2.266634 10.393234 0.000000 46 H 8.400493 8.025094 4.774360 7.657061 4.295508 47 H 13.147516 11.272878 4.702305 11.668635 2.461119 48 H 10.446431 10.258405 6.322365 9.332988 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906593370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3068 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2897 1264. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000598 -0.000002956 -0.000002318 2 9 0.000000545 -0.000002450 -0.000000138 3 9 -0.000000297 0.000001274 0.000000774 4 8 -0.000000108 0.000001436 0.000000574 5 7 0.000000070 -0.000001159 0.000003158 6 7 0.000000282 -0.000000010 -0.000001493 7 7 0.000000015 0.000000129 0.000003733 8 7 -0.000000068 -0.000001546 0.000004992 9 7 -0.000000616 0.000002749 -0.000001233 10 6 0.000000003 0.000000049 0.000000471 11 6 0.000000221 -0.000000477 -0.000001557 12 6 0.000000131 -0.000001241 0.000001595 13 6 -0.000000197 0.000000377 -0.000000075 14 6 -0.000000086 0.000000852 -0.000002863 15 6 0.000000360 -0.000001286 -0.000001183 16 6 -0.000000186 -0.000001011 0.000000517 17 6 -0.000000388 0.000001881 0.000000673 18 6 -0.000000122 -0.000001074 -0.000001965 19 6 0.000000357 -0.000000583 0.000000452 20 6 -0.000000770 0.000002182 0.000000875 21 6 0.000000237 -0.000002054 0.000004145 22 6 0.000000980 -0.000002919 -0.000001764 23 6 -0.000000177 0.000001052 0.000000308 24 6 0.000000327 -0.000000341 -0.000001554 25 6 -0.000000559 0.000000398 0.000005684 26 6 0.000000657 -0.000001071 -0.000002021 27 6 -0.000000245 0.000001444 -0.000001533 28 6 -0.000000072 -0.000000570 -0.000001548 29 6 -0.000000528 0.000002077 -0.000000894 30 6 -0.000000177 0.000001396 -0.000001734 31 6 -0.000000218 0.000002072 -0.000001271 32 1 0.000000398 -0.000001414 -0.000001843 33 1 0.000000232 -0.000001439 0.000001589 34 1 0.000000538 -0.000002521 0.000001003 35 1 -0.000000274 0.000002019 -0.000002359 36 1 -0.000000136 0.000001502 -0.000002665 37 1 0.000000054 0.000000715 -0.000004013 38 1 -0.000000554 0.000001557 0.000001901 39 1 -0.000000637 0.000002956 0.000000943 40 1 0.000000303 -0.000001609 0.000000173 41 1 -0.000000808 0.000003495 0.000001032 42 1 0.000000402 -0.000003070 0.000003488 43 1 0.000000998 -0.000003770 -0.000002113 44 1 -0.000000570 0.000000984 0.000006216 45 1 0.000000664 -0.000002390 -0.000002485 46 1 -0.000000258 0.000001970 -0.000000754 47 1 0.000000400 -0.000001011 -0.000002231 48 1 -0.000000722 0.000003405 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 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 0.000000421 RMS 0.000000100 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= 2.86D-11 DEPred=-1.90D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00041 0.00268 0.00302 0.00446 0.00588 Eigenvalues --- 0.00851 0.00939 0.01296 0.01503 0.01518 Eigenvalues --- 0.01616 0.01843 0.01971 0.02089 0.02104 Eigenvalues --- 0.02148 0.02153 0.02187 0.02191 0.02199 Eigenvalues --- 0.02203 0.02213 0.02223 0.02239 0.02265 Eigenvalues --- 0.02273 0.02287 0.02287 0.02309 0.02440 Eigenvalues --- 0.02503 0.02512 0.02833 0.03002 0.04077 Eigenvalues --- 0.04883 0.05164 0.05292 0.05635 0.05698 Eigenvalues --- 0.05730 0.05834 0.06716 0.07082 0.07229 Eigenvalues --- 0.07794 0.08453 0.08820 0.09232 0.12228 Eigenvalues --- 0.14056 0.15048 0.15430 0.15961 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16012 Eigenvalues --- 0.16031 0.16050 0.16102 0.16301 0.17259 Eigenvalues --- 0.17588 0.20225 0.20415 0.21271 0.22074 Eigenvalues --- 0.22466 0.22761 0.23006 0.23681 0.24033 Eigenvalues --- 0.24254 0.24350 0.24917 0.25005 0.25240 Eigenvalues --- 0.25351 0.25963 0.26559 0.26723 0.28007 Eigenvalues --- 0.28506 0.29233 0.29704 0.30924 0.31703 Eigenvalues --- 0.32596 0.33688 0.34083 0.34203 0.34562 Eigenvalues --- 0.34576 0.34639 0.34964 0.34968 0.35183 Eigenvalues --- 0.35449 0.35478 0.35539 0.35605 0.35684 Eigenvalues --- 0.35704 0.35813 0.35926 0.36235 0.36482 Eigenvalues --- 0.37090 0.39591 0.40503 0.42069 0.42638 Eigenvalues --- 0.43027 0.43456 0.44397 0.45749 0.46133 Eigenvalues --- 0.46582 0.46807 0.47276 0.47545 0.47690 Eigenvalues --- 0.48202 0.49264 0.50057 0.50616 0.52338 Eigenvalues --- 0.52877 0.53218 0.55225 0.56512 0.60476 Eigenvalues --- 0.63128 0.65576 1.30091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.39062364D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54963 0.45037 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93957 0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94887 0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 -0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13856 -0.00000 -0.00000 -0.00000 -0.00001 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 -0.00000 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00001 -0.00000 -0.00001 -1.01976 D11 1.05771 -0.00000 -0.00001 -0.00000 -0.00001 1.05770 D12 3.12697 -0.00000 -0.00000 -0.00000 -0.00001 3.12696 D13 1.96672 -0.00000 -0.00001 -0.00000 -0.00002 1.96670 D14 -2.23900 -0.00000 -0.00001 -0.00000 -0.00002 -2.23902 D15 -0.16974 -0.00000 -0.00001 -0.00000 -0.00002 -0.16976 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 -0.00000 3.12909 D18 -3.01912 0.00000 0.00001 0.00000 0.00001 -3.01910 D19 0.12974 0.00000 0.00001 0.00000 0.00001 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14051 0.00000 0.00000 0.00000 0.00001 3.14052 D22 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 -0.00000 -0.00000 -0.00001 1.22382 D32 -3.00988 0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99580 -0.00000 -0.00000 0.00000 -0.00000 -2.99581 D34 -0.84226 -0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00001 0.09974 D50 1.18183 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 -0.00000 -0.00000 -0.00001 -1.95863 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00001 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00001 2.20573 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08751 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02634 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 -0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03936 -0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25646 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88158 -0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17301 D68 2.96503 -0.00000 0.00000 0.00000 0.00000 2.96503 D69 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12671 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95751 0.00000 0.00001 -0.00000 0.00001 -2.95750 D90 0.18414 0.00000 0.00001 -0.00000 0.00001 0.18415 D91 0.19217 0.00000 0.00001 -0.00000 0.00001 0.19218 D92 -2.94936 0.00000 0.00001 -0.00000 0.00001 -2.94935 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12070 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.131511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549764 2.613157 2 9 0 -3.555810 -0.925781 1.739881 3 9 0 -6.938350 -0.987071 -1.492566 4 8 0 -0.783352 0.307721 -1.220962 5 7 0 -2.204893 2.004742 0.785067 6 7 0 1.569474 -1.036504 0.238547 7 7 0 -1.995514 2.742861 -0.324590 8 7 0 -3.831069 3.466073 0.764905 9 7 0 8.697608 0.778775 -1.731844 10 6 0 -1.506805 -0.179098 -0.116110 11 6 0 -0.867423 -1.537313 0.291546 12 6 0 -1.388677 0.834270 1.047761 13 6 0 -2.976216 -0.397395 -0.489825 14 6 0 -0.783723 -2.490940 -0.902949 15 6 0 0.499033 -1.348829 0.899828 16 6 0 -3.934697 -0.765130 0.452712 17 6 0 -3.419990 -0.236708 -1.803084 18 6 0 2.669534 -0.932278 1.066360 19 6 0 -5.270005 -0.969422 0.152019 20 6 0 -4.751628 -0.432632 -2.158584 21 6 0 -3.307946 2.438365 1.413206 22 6 0 2.416823 -1.173163 2.389461 23 6 0 -5.651475 -0.795730 -1.169786 24 6 0 3.974365 -0.574139 0.479066 25 6 0 -2.994506 3.608087 -0.292217 26 6 0 5.158471 -0.666085 1.222945 27 6 0 4.034984 -0.132637 -0.849044 28 6 0 6.375832 -0.316977 0.660366 29 6 0 5.247868 0.217482 -1.423054 30 6 0 6.421637 0.126956 -0.666857 31 6 0 7.682354 0.487992 -1.256642 32 1 0 -1.519059 -1.968851 1.058444 33 1 0 -0.344505 1.144791 1.133306 34 1 0 -1.720161 0.407364 1.994168 35 1 0 -0.125939 -2.073292 -1.665883 36 1 0 -1.773973 -2.651231 -1.335297 37 1 0 -0.383415 -3.454980 -0.582207 38 1 0 -1.027228 1.242334 -1.341103 39 1 0 -2.694795 0.040890 -2.558926 40 1 0 -5.980316 -1.250636 0.919210 41 1 0 -5.092950 -0.308913 -3.179135 42 1 0 -3.676139 1.985227 2.323186 43 1 0 3.096203 -1.142905 3.228376 44 1 0 -3.115934 4.364881 -1.053813 45 1 0 5.135627 -1.024003 2.246416 46 1 0 3.118273 -0.065564 -1.422790 47 1 0 7.289902 -0.391340 1.238475 48 1 0 5.291622 0.561312 -2.450362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530781 4.239651 6.295574 0.000000 5 N 4.975743 3.365206 6.045177 2.987443 0.000000 6 N 2.561234 5.341797 8.682296 3.077807 4.877880 7 N 5.885702 4.489488 6.301443 2.864041 1.349073 8 N 7.045469 4.507186 5.880634 4.817410 2.186399 9 N 9.345100 12.849305 15.737174 9.506392 11.256215 10 C 3.802519 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114333 6.351533 2.387237 3.818187 12 C 3.569926 2.876330 6.369412 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826756 14 C 3.953126 4.137479 6.363073 2.816671 5.008021 15 C 1.744473 4.162501 7.821067 2.981010 4.309389 16 C 5.225810 1.351358 3.585428 3.726013 3.282510 17 C 6.219881 3.611906 3.610861 2.754474 3.633055 18 C 2.534955 6.261675 9.942964 4.323408 5.697829 19 C 6.537327 2.337022 2.342722 4.862739 4.317559 20 C 7.374198 4.107457 2.352176 4.144209 4.592573 21 C 5.820729 3.389046 5.775548 4.225170 1.341384 22 C 1.715217 6.012944 10.130351 5.046711 5.833817 23 C 7.481094 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643091 11.097080 5.128708 6.702798 25 C 7.009247 5.000044 6.173347 4.079729 2.086802 26 C 4.698244 8.733462 12.402020 6.498172 7.845011 27 C 4.972983 8.059265 11.025344 4.852690 6.795202 28 C 6.073532 10.008672 13.503761 7.428564 8.890151 29 C 6.290371 9.424222 12.245803 6.035279 7.975823 30 C 6.755829 10.317465 13.431757 7.228525 8.947133 31 C 8.189495 11.716409 14.696818 8.467701 10.209151 32 H 2.789257 2.387615 6.069617 3.304503 4.041602 33 H 3.266063 3.868809 7.410723 2.536898 2.078901 34 H 3.218255 2.282881 6.428939 3.350314 2.061191 35 H 4.400735 4.967899 6.900642 2.509855 5.192261 36 H 4.818386 3.950803 5.428163 3.122466 5.134172 37 H 3.891545 4.674722 7.063037 3.837431 5.915724 38 H 5.159529 4.537280 6.319378 0.973350 2.547304 39 H 6.419170 4.489492 4.494617 2.348395 3.908837 40 H 6.954877 2.580167 2.608440 5.832431 4.986913 41 H 8.326441 5.190380 2.590350 4.773607 5.422986 42 H 5.678565 2.971312 5.834083 4.872703 2.128557 43 H 2.451321 6.819973 11.090709 6.078805 6.631671 44 H 7.964973 5.999110 6.591415 4.682887 3.127576 45 H 4.423837 8.706738 12.639709 6.987883 8.074161 46 H 4.905135 7.435446 10.098995 3.924634 6.123472 47 H 6.774302 10.870442 14.500228 8.468468 9.802955 48 H 7.116547 9.901849 12.364751 6.203308 8.291515 6 7 8 9 10 6 N 0.000000 7 N 5.225884 0.000000 8 N 7.050965 2.253730 0.000000 9 N 7.614984 10.962703 13.054619 0.000000 10 C 3.213164 2.969873 4.411991 10.375846 0.000000 11 C 2.488390 4.469017 5.834479 10.047298 1.555552 12 C 3.592391 2.427822 3.601621 10.462429 1.547728 13 C 4.647826 3.293977 4.151084 11.798482 1.531824 14 C 2.992646 5.403296 6.895945 10.063486 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515017 4.082969 4.243970 12.912439 2.561572 17 C 5.450017 3.618413 4.524836 12.160282 2.551367 18 C 1.380677 6.099513 7.854566 6.862604 4.405374 19 C 6.840356 4.972977 4.703167 14.202090 3.854631 20 C 6.787284 4.587314 4.959245 13.510424 3.842506 21 C 6.102766 2.198893 1.322927 12.521138 3.526192 22 C 2.315838 6.493846 7.949707 7.761667 4.760348 23 C 7.360943 5.157716 5.021939 14.446148 4.320736 24 C 2.460718 6.876613 8.793738 5.387720 5.527524 25 C 6.533288 1.321987 1.355548 12.115407 4.072719 26 C 3.739940 8.074360 9.904361 4.831552 6.815874 27 C 2.842282 6.701525 8.799450 4.832192 5.590239 28 C 4.878189 8.967284 10.885919 3.509130 7.921988 29 C 4.226580 7.749242 9.887751 3.508719 6.891371 30 C 5.071181 8.820914 10.877390 2.595980 7.953439 31 C 6.475105 9.980696 12.062941 1.158064 9.283667 32 H 3.328744 4.933561 5.913540 10.941456 2.140781 33 H 3.036768 2.721235 4.204782 9.492253 2.159784 34 H 3.998582 3.302576 3.914425 11.070277 2.200621 35 H 2.752492 5.337576 7.093750 9.273275 2.810082 36 H 4.032737 5.492435 6.787039 11.026160 2.769339 37 H 3.215033 6.409248 7.848694 10.085204 3.494375 38 H 3.798849 2.054862 4.152325 9.743717 1.936768 39 H 5.212545 3.575179 4.906206 11.446195 2.725264 40 H 7.583435 5.776998 5.185597 15.052843 4.715123 41 H 7.523154 5.201525 5.603420 13.908890 4.717988 42 H 6.402580 3.226334 2.155260 13.077019 3.916692 43 H 3.358764 7.324502 8.677469 7.724790 5.770806 44 H 7.266237 2.101917 2.151048 12.364451 4.910838 45 H 4.092571 8.464780 10.136927 5.635981 7.100514 46 H 2.470131 5.936676 8.096408 5.651319 4.807458 47 H 5.842892 9.923978 11.780488 3.489070 8.902921 48 H 4.861854 7.898127 10.099458 3.487736 7.226032 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167083 3.065026 1.393661 3.839905 4.494283 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426072 5.880672 4.269963 2.216375 19 C 4.441250 4.372684 2.449622 4.853319 5.829663 20 C 4.723400 4.816131 2.436818 4.643007 6.145140 21 C 4.797947 2.527898 3.431196 6.002859 5.394394 22 C 3.914093 4.506858 6.162546 4.777028 2.434704 23 C 5.056936 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573979 7.020012 5.312579 3.585404 25 C 5.598250 3.473945 4.010395 6.516033 6.180357 26 C 6.159378 6.719144 8.317386 6.569565 4.720265 27 C 5.225673 5.826566 7.025387 5.365112 4.128029 28 C 7.354590 7.858946 9.422856 7.643905 5.971501 29 C 6.589078 7.108381 8.299672 6.632205 5.513669 30 C 7.537819 8.027528 9.414134 7.669832 6.301561 31 C 8.921740 9.365564 10.722735 8.981848 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203614 3.034241 35 H 2.160695 4.172803 3.509391 1.090494 2.738305 36 H 2.170084 4.239827 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685505 3.766776 3.750383 39 H 3.735667 3.917089 2.133652 3.578354 4.908649 40 H 5.159246 5.044453 3.426079 5.644749 6.480123 41 H 5.604434 5.735430 3.423563 5.339636 6.999261 42 H 4.942139 2.860751 3.752307 6.229774 5.529371 43 H 4.948824 5.364555 7.159265 5.825707 3.494256 44 H 6.457685 4.457045 4.797590 7.243221 7.037840 45 H 6.334162 6.888867 8.583801 6.863607 4.839092 46 H 4.581569 5.217846 6.174410 4.623663 3.728504 47 H 8.291675 8.766768 10.410583 8.612632 6.866394 48 H 7.060886 7.545711 8.551021 6.972843 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402609 4.184865 6.871085 4.129562 4.804636 22 C 6.652766 7.247259 1.368387 8.008432 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745873 1.475047 9.258596 9.117027 25 C 4.534744 4.152855 7.385255 5.131162 4.785207 26 C 9.126268 9.106657 2.508024 10.487708 10.473743 27 C 8.100026 7.516492 2.484482 9.396018 8.888725 28 C 10.322353 10.101146 3.778898 11.675171 11.479556 29 C 9.423562 8.688065 3.763899 10.701180 10.047565 30 C 10.454803 9.913671 4.266649 11.771453 11.286285 31 C 11.808814 11.139382 5.704549 13.109996 12.500598 32 H 2.766073 3.847363 4.314957 3.986234 4.812352 33 H 4.123164 4.470966 3.661029 5.449162 5.722546 34 H 2.941938 4.209914 4.682402 4.229710 5.209677 35 H 4.550425 3.773942 4.072067 5.566392 4.932699 36 H 3.379805 2.959411 5.335495 4.154857 3.803473 37 H 4.573615 4.590055 4.289789 5.531352 5.540833 38 H 3.962456 2.850667 4.918421 5.012228 4.164725 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336164 4.693476 7.096409 3.998040 5.204707 43 H 7.568394 8.282364 2.213758 8.915577 9.545275 44 H 5.408974 4.672096 8.125679 5.877826 5.187692 45 H 9.249603 9.498255 2.735427 10.614455 10.840274 46 H 7.331527 6.551549 2.673655 8.582552 7.912741 47 H 11.258275 11.134486 4.655109 12.620057 12.511601 48 H 9.762799 8.772000 4.633949 10.984694 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838800 0.000000 23 C 4.756401 8.826559 0.000000 24 C 7.935985 2.536607 9.768553 0.000000 25 C 2.091640 7.702871 5.217587 8.164010 0.000000 26 C 9.019647 3.022337 11.072349 1.401398 9.329271 27 C 8.102249 3.766835 9.714425 1.400883 7.982280 28 C 10.096248 4.404154 12.175171 2.421992 10.203763 29 C 9.283245 4.948128 10.949266 2.422092 8.983971 30 C 10.214404 5.202876 12.118759 2.791740 10.046013 31 C 11.476879 6.616594 13.395764 4.229655 11.165145 32 H 4.769646 4.230354 4.839224 5.697246 5.924818 33 H 3.245560 3.817823 6.101950 4.694187 3.888759 34 H 2.642639 4.446230 5.187801 5.973819 4.134748 35 H 6.321472 4.870491 5.692963 4.864233 6.511045 36 H 5.984257 5.798386 4.301779 6.375705 6.461948 37 H 6.875032 4.677481 5.930373 5.330647 7.535835 38 H 3.770726 5.622563 5.056354 5.623924 3.250712 39 H 4.679923 7.217277 3.372181 7.354274 4.237062 40 H 4.581957 8.525233 2.163095 9.987345 5.830078 41 H 5.641221 9.388977 2.141594 9.781053 5.299118 42 H 1.081186 6.863236 4.882267 8.275346 3.152559 43 H 7.558668 1.079931 9.797257 2.941661 8.489007 44 H 3.136003 8.552044 5.751028 8.775875 1.080514 45 H 9.163850 2.726647 11.317425 2.162044 9.695358 46 H 7.457133 4.031385 8.803729 2.146765 7.220802 47 H 10.970512 5.067831 13.169757 3.406303 11.140354 48 H 9.612650 5.890394 11.101027 3.406751 9.088473 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805415 6.152852 8.075671 7.531878 8.391884 33 H 5.793967 4.974079 6.893720 6.218482 7.075115 34 H 7.004474 6.441828 8.237038 7.763175 8.570213 35 H 6.184702 4.663330 7.125244 5.846744 6.979247 36 H 7.651417 6.350097 8.709232 7.585740 8.679467 37 H 6.461347 5.534565 7.555029 6.775349 7.690654 38 H 6.962706 5.268648 7.825767 6.358764 7.562028 39 H 8.745064 6.945770 9.631624 8.025415 9.311104 40 H 11.158250 10.231465 12.394076 11.563464 12.578625 41 H 11.162326 9.422292 12.094412 10.502068 11.793526 42 H 9.289259 8.602895 10.445441 9.838554 10.693858 43 H 2.915829 4.304335 4.246504 5.302463 5.276732 44 H 9.947865 8.450161 10.721559 9.342936 10.443897 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400816 3.328656 0.000000 34 H 9.948948 2.561722 1.782501 0.000000 35 H 8.227825 3.061641 4.270749 4.700125 0.000000 36 H 9.964087 2.502123 4.748385 4.521420 1.777446 37 H 9.003251 2.487971 4.909419 4.831387 1.774742 38 H 8.742597 4.038741 2.568720 3.507329 3.451258 39 H 10.468098 4.301950 4.513872 4.670640 3.444751 40 H 13.943663 4.520844 6.127501 4.696107 6.452380 41 H 12.943703 5.786637 6.577092 6.217060 5.483992 42 H 12.003010 4.678387 3.636197 2.534513 6.707322 43 H 6.618761 5.166375 4.632639 5.208067 5.933093 44 H 11.474948 6.864969 4.778419 5.186551 7.124940 45 H 4.587305 6.825603 5.997877 7.008157 6.640118 46 H 4.600529 5.593199 4.470954 5.942198 3.822954 47 H 2.674482 8.950908 7.788128 9.076906 8.139960 48 H 2.673190 8.068383 6.704405 8.303170 6.075073 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801581 0.000000 39 H 3.097207 4.633681 2.389004 0.000000 40 H 4.973710 6.199894 5.988071 4.955817 0.000000 41 H 4.461144 6.230690 4.723857 2.501634 4.297755 42 H 6.204795 6.991365 4.582099 5.345886 4.213216 43 H 6.842570 5.654553 6.600923 8.272236 9.366272 44 H 7.148840 8.296945 3.767695 4.597785 6.605417 45 H 7.951044 6.661124 7.482470 9.248827 11.197188 46 H 5.534203 4.945356 4.347695 5.924010 9.469620 47 H 9.689439 8.460530 8.859896 10.691176 13.301842 48 H 7.841327 7.199072 6.451520 8.004091 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127477 0.000000 43 H 10.431394 7.514599 0.000000 44 H 5.501812 4.169017 9.341493 0.000000 45 H 11.600506 9.311744 2.266634 10.393259 0.000000 46 H 8.400486 8.025094 4.774359 7.657044 4.295509 47 H 13.147513 11.272920 4.702304 11.668660 2.461119 48 H 10.446422 10.258412 6.322363 9.332978 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906605882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3009. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3009. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000826 -0.000003284 -0.000002019 2 9 0.000000545 -0.000002405 -0.000000063 3 9 -0.000000337 0.000001280 0.000000711 4 8 -0.000000377 0.000001430 0.000000664 5 7 -0.000000024 -0.000001122 0.000003184 6 7 0.000000216 -0.000000257 -0.000001555 7 7 -0.000000308 0.000000351 0.000003799 8 7 0.000000107 -0.000001213 0.000005462 9 7 -0.000000566 0.000002729 -0.000001174 10 6 0.000000005 -0.000000027 0.000000218 11 6 0.000000157 -0.000000354 -0.000001563 12 6 0.000000281 -0.000001538 0.000001441 13 6 -0.000000059 0.000000350 0.000000424 14 6 -0.000000039 0.000001028 -0.000002720 15 6 0.000000289 -0.000001024 -0.000001632 16 6 0.000000198 -0.000000879 0.000000193 17 6 -0.000000452 0.000001916 0.000000713 18 6 0.000000427 -0.000001164 -0.000001738 19 6 0.000000028 -0.000000591 0.000000229 20 6 -0.000000579 0.000002239 0.000000802 21 6 0.000000033 -0.000001909 0.000003965 22 6 0.000000686 -0.000002619 -0.000001984 23 6 -0.000000197 0.000000991 0.000000667 24 6 0.000000188 -0.000000337 -0.000001602 25 6 -0.000000353 -0.000000038 0.000005271 26 6 0.000000256 -0.000001101 -0.000002129 27 6 -0.000000227 0.000001275 -0.000001015 28 6 0.000000147 -0.000000355 -0.000001889 29 6 -0.000000421 0.000002096 -0.000001050 30 6 -0.000000265 0.000001251 -0.000001379 31 6 -0.000000169 0.000002157 -0.000001431 32 1 0.000000429 -0.000001449 -0.000001874 33 1 0.000000219 -0.000001410 0.000001607 34 1 0.000000457 -0.000002594 0.000001085 35 1 -0.000000295 0.000001994 -0.000002379 36 1 -0.000000168 0.000001477 -0.000002672 37 1 0.000000104 0.000000644 -0.000004017 38 1 -0.000000446 0.000001529 0.000001906 39 1 -0.000000657 0.000002904 0.000000850 40 1 0.000000344 -0.000001588 0.000000148 41 1 -0.000000797 0.000003476 0.000001066 42 1 0.000000472 -0.000003137 0.000003488 43 1 0.000000911 -0.000003711 -0.000002105 44 1 -0.000000604 0.000001024 0.000006269 45 1 0.000000678 -0.000002364 -0.000002470 46 1 -0.000000367 0.000001939 -0.000000820 47 1 0.000000378 -0.000000969 -0.000002265 48 1 -0.000000674 0.000003362 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006269 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000058 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= -5.00D-11 DEPred=-2.13D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00061 0.00253 0.00391 0.00460 0.00572 Eigenvalues --- 0.00843 0.00940 0.01322 0.01495 0.01510 Eigenvalues --- 0.01581 0.01842 0.01939 0.02080 0.02103 Eigenvalues --- 0.02148 0.02153 0.02187 0.02191 0.02199 Eigenvalues --- 0.02202 0.02213 0.02222 0.02238 0.02247 Eigenvalues --- 0.02274 0.02283 0.02288 0.02310 0.02405 Eigenvalues --- 0.02496 0.02507 0.02820 0.02971 0.04080 Eigenvalues --- 0.04868 0.05151 0.05288 0.05636 0.05664 Eigenvalues --- 0.05728 0.05829 0.06725 0.07081 0.07184 Eigenvalues --- 0.07778 0.08463 0.08806 0.09230 0.12234 Eigenvalues --- 0.14107 0.14819 0.15322 0.15936 0.15982 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16010 Eigenvalues --- 0.16026 0.16046 0.16102 0.16303 0.17263 Eigenvalues --- 0.17512 0.20125 0.20255 0.20618 0.22088 Eigenvalues --- 0.22478 0.22772 0.23015 0.23711 0.24073 Eigenvalues --- 0.24223 0.24265 0.24916 0.25004 0.25133 Eigenvalues --- 0.25382 0.25952 0.26558 0.26628 0.28060 Eigenvalues --- 0.28379 0.29231 0.29567 0.30916 0.31569 Eigenvalues --- 0.32561 0.33533 0.34090 0.34188 0.34562 Eigenvalues --- 0.34576 0.34633 0.34955 0.34975 0.35183 Eigenvalues --- 0.35454 0.35478 0.35539 0.35590 0.35655 Eigenvalues --- 0.35701 0.35794 0.35924 0.36215 0.36554 Eigenvalues --- 0.37096 0.39474 0.40537 0.42076 0.42635 Eigenvalues --- 0.42921 0.43357 0.44364 0.45822 0.46118 Eigenvalues --- 0.46544 0.46821 0.47279 0.47532 0.47684 Eigenvalues --- 0.48171 0.49320 0.50116 0.50504 0.52349 Eigenvalues --- 0.52880 0.53191 0.55195 0.56536 0.60485 Eigenvalues --- 0.63185 0.65772 1.29989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.78281339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.13246654D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84888 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61520 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94887 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95339 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00001 0.00001 -3.13856 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00001 0.00001 3.12667 D5 -2.90087 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00001 -0.00001 -0.82201 D7 1.29999 -0.00000 0.00000 -0.00001 -0.00001 1.29998 D8 3.02898 0.00000 0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 0.00000 0.00000 -0.00001 -0.00001 1.96670 D14 -2.23902 0.00000 0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16976 0.00000 0.00000 -0.00001 -0.00001 -0.16977 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12975 -0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99580 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29038 D40 -0.79005 -0.00000 0.00000 0.00001 0.00001 -0.79004 D41 -2.90138 0.00000 0.00000 0.00001 0.00001 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94503 D43 1.25772 -0.00000 0.00000 0.00001 0.00001 1.25773 D44 -0.85361 0.00000 0.00000 0.00001 0.00001 -0.85360 D45 -0.83217 0.00000 0.00000 0.00001 0.00001 -0.83217 D46 -2.91260 0.00000 0.00000 0.00001 0.00001 -2.91259 D47 1.25926 0.00000 0.00000 0.00001 0.00001 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 -0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03936 D63 1.86188 -0.00000 0.00000 -0.00001 -0.00001 1.86187 D64 -1.28326 -0.00000 0.00000 -0.00001 -0.00001 -1.28327 D65 -2.25645 -0.00000 0.00000 -0.00001 -0.00001 -2.25646 D66 0.88159 0.00000 0.00000 -0.00001 -0.00001 0.88158 D67 -0.17301 -0.00000 0.00000 -0.00001 -0.00001 -0.17302 D68 2.96503 0.00000 0.00000 -0.00001 -0.00001 2.96503 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12671 0.00000 0.00000 -0.00001 -0.00001 -3.12671 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00001 -0.00001 0.00709 D89 -2.95750 -0.00000 0.00000 -0.00010 -0.00010 -2.95760 D90 0.18415 -0.00000 0.00000 -0.00010 -0.00010 0.18406 D91 0.19218 -0.00000 0.00000 -0.00010 -0.00010 0.19208 D92 -2.94935 -0.00000 0.00000 -0.00010 -0.00010 -2.94945 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 0.00000 0.00000 -0.00001 -0.00001 0.02095 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00001 -0.00001 -3.12070 D105 3.13523 -0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00001 0.00001 3.12446 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01061 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.050691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758477 -1.549777 2.613146 2 9 0 -3.555813 -0.925787 1.739873 3 9 0 -6.938346 -0.987053 -1.492580 4 8 0 -0.783351 0.307740 -1.220955 5 7 0 -2.204895 2.004736 0.785096 6 7 0 1.569475 -1.036508 0.238540 7 7 0 -1.995523 2.742866 -0.324555 8 7 0 -3.831080 3.466057 0.764952 9 7 0 8.697612 0.778757 -1.731851 10 6 0 -1.506805 -0.179092 -0.116109 11 6 0 -0.867422 -1.537313 0.291531 12 6 0 -1.388674 0.834262 1.047773 13 6 0 -2.976215 -0.397384 -0.489828 14 6 0 -0.783719 -2.490924 -0.902976 15 6 0 0.499033 -1.348835 0.899817 16 6 0 -3.934698 -0.765126 0.452704 17 6 0 -3.419986 -0.236689 -1.803087 18 6 0 2.669533 -0.932283 1.066355 19 6 0 -5.270005 -0.969416 0.152008 20 6 0 -4.751623 -0.432610 -2.158590 21 6 0 -3.307950 2.438345 1.413241 22 6 0 2.416819 -1.173170 2.389455 23 6 0 -5.651473 -0.795714 -1.169797 24 6 0 3.974366 -0.574143 0.479063 25 6 0 -2.994521 3.608085 -0.292171 26 6 0 5.158458 -0.665980 1.222977 27 6 0 4.035000 -0.132753 -0.849083 28 6 0 6.375819 -0.316877 0.660397 29 6 0 5.247885 0.217361 -1.423095 30 6 0 6.421639 0.126944 -0.666863 31 6 0 7.682357 0.487976 -1.256648 32 1 0 -1.519060 -1.968860 1.058421 33 1 0 -0.344503 1.144785 1.133315 34 1 0 -1.720151 0.407346 1.994179 35 1 0 -0.125935 -2.073266 -1.665904 36 1 0 -1.773967 -2.651212 -1.335328 37 1 0 -0.383409 -3.454967 -0.582245 38 1 0 -1.027233 1.242352 -1.341088 39 1 0 -2.694790 0.040913 -2.558926 40 1 0 -5.980319 -1.250635 0.919195 41 1 0 -5.092944 -0.308884 -3.179142 42 1 0 -3.676137 1.985197 2.323218 43 1 0 3.096195 -1.142921 3.228372 44 1 0 -3.115954 4.364886 -1.053759 45 1 0 5.135603 -1.023802 2.246482 46 1 0 3.118301 -0.065762 -1.422857 47 1 0 7.289878 -0.391154 1.238535 48 1 0 5.291650 0.561104 -2.450431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530776 4.239650 6.295573 0.000000 5 N 4.975731 3.365195 6.045178 2.987444 0.000000 6 N 2.561234 5.341801 8.682295 3.077810 4.877884 7 N 5.885694 4.489475 6.301435 2.864042 1.349073 8 N 7.045455 4.507165 5.880625 4.817410 2.186400 9 N 9.345103 12.849309 15.737170 9.506394 11.256229 10 C 3.802514 2.863679 5.661194 1.407507 2.463454 11 C 2.834361 3.114338 6.351532 2.387237 3.818187 12 C 3.569915 2.876328 6.369415 2.406401 1.450939 13 C 4.990429 2.363621 4.129371 2.416692 2.826755 14 C 3.953131 4.137488 6.363073 2.816670 5.008022 15 C 1.744473 4.162503 7.821065 2.981010 4.309388 16 C 5.225809 1.351358 3.585427 3.726012 3.282505 17 C 6.219877 3.611906 3.610861 2.754474 3.633060 18 C 2.534956 6.261677 9.942962 4.323407 5.697827 19 C 6.537325 2.337022 2.342722 4.862738 4.317555 20 C 7.374194 4.107456 2.352176 4.144209 4.592577 21 C 5.820714 3.389028 5.775546 4.225170 1.341385 22 C 1.715217 6.012943 10.130348 5.046705 5.833805 23 C 7.481092 3.588160 1.340463 4.991878 4.852116 24 C 3.980969 7.643094 11.097079 5.128708 6.702800 25 C 7.009237 5.000025 6.173333 4.079729 2.086802 26 C 4.698244 8.733452 12.402016 6.498156 7.844962 27 C 4.972987 8.059282 11.025346 4.852713 6.795269 28 C 6.073533 10.008664 13.503757 7.428550 8.890112 29 C 6.290374 9.424237 12.245803 6.035299 7.975885 30 C 6.755832 10.317469 13.431754 7.228526 8.947144 31 C 8.189497 11.716413 14.696814 8.467702 10.209164 32 H 2.789261 2.387622 6.069614 3.304502 4.041601 33 H 3.266057 3.868810 7.410724 2.536891 2.078901 34 H 3.218237 2.282886 6.428950 3.350313 2.061191 35 H 4.400739 4.967906 6.900642 2.509854 5.192261 36 H 4.818390 3.950813 5.428164 3.122467 5.134174 37 H 3.891552 4.674733 7.063039 3.837430 5.915724 38 H 5.159527 4.537275 6.319372 0.973350 2.547307 39 H 6.419165 4.489492 4.494617 2.348396 3.908846 40 H 6.954878 2.580168 2.608438 5.832431 4.986908 41 H 8.326436 5.190380 2.590350 4.773606 5.422992 42 H 5.678547 2.971295 5.834089 4.872703 2.128557 43 H 2.451318 6.819970 11.090704 6.078800 6.631659 44 H 7.964964 5.999090 6.591397 4.682886 3.127575 45 H 4.423836 8.706720 12.639707 6.987856 8.074070 46 H 4.905139 7.435475 10.098999 3.924685 6.123596 47 H 6.774301 10.870426 14.500222 8.468445 9.802887 48 H 7.116551 9.901873 12.364752 6.203341 8.291616 6 7 8 9 10 6 N 0.000000 7 N 5.225893 0.000000 8 N 7.050971 2.253730 0.000000 9 N 7.614983 10.962725 13.054644 0.000000 10 C 3.213166 2.969872 4.411988 10.375848 0.000000 11 C 2.488390 4.469017 5.834476 10.047295 1.555553 12 C 3.592393 2.427822 3.601622 10.462436 1.547729 13 C 4.647827 3.293971 4.151078 11.798482 1.531823 14 C 2.992642 5.403295 6.895942 10.063472 2.546876 15 C 1.296412 4.946101 6.476978 8.869556 2.534520 16 C 5.515019 4.082958 4.243955 12.912440 2.561572 17 C 5.450016 3.618412 4.524837 12.160279 2.551367 18 C 1.380677 6.099516 7.854566 6.862605 4.405374 19 C 6.840357 4.972965 4.703151 14.202090 3.854630 20 C 6.787283 4.587311 4.959244 13.510420 3.842505 21 C 6.102770 2.198893 1.322927 12.521156 3.526190 22 C 2.315837 6.493839 7.949696 7.761672 4.760343 23 C 7.360944 5.157709 5.021930 14.446145 4.320736 24 C 2.460718 6.876622 8.793744 5.387721 5.527525 25 C 6.533296 1.321987 1.355548 12.115434 4.072715 26 C 3.739947 8.074313 9.904307 4.831552 6.815859 27 C 2.842272 6.701606 8.799531 4.832192 5.590259 28 C 4.878194 8.967248 10.885877 3.509129 7.921976 29 C 4.226573 7.749318 9.887830 3.508719 6.891388 30 C 5.071180 8.820932 10.877409 2.595980 7.953440 31 C 6.475104 9.980716 12.062963 1.158064 9.283669 32 H 3.328744 4.933559 5.913534 10.941454 2.140781 33 H 3.036770 2.721234 4.204784 9.492260 2.159782 34 H 3.998577 3.302576 3.914426 11.070277 2.200623 35 H 2.752488 5.337575 7.093748 9.273260 2.810082 36 H 4.032733 5.492434 6.787037 11.026146 2.769340 37 H 3.215025 6.409248 7.848691 10.085185 3.494375 38 H 3.798858 2.054864 4.152327 9.743728 1.936767 39 H 5.212543 3.575184 4.906213 11.446191 2.725264 40 H 7.583438 5.776986 5.185577 15.052844 4.715123 41 H 7.523152 5.201525 5.603424 13.908884 4.717988 42 H 6.402580 3.226333 2.155261 13.077031 3.916691 43 H 3.358764 7.324495 8.677457 7.724800 5.770800 44 H 7.266246 2.101917 2.151048 12.364484 4.910834 45 H 4.092586 8.464690 10.136822 5.635979 7.100490 46 H 2.470111 5.936822 8.096551 5.651319 4.807498 47 H 5.842900 9.923910 11.780410 3.489069 8.902902 48 H 4.861843 7.898249 10.099586 3.487736 7.226060 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902340 3.059516 0.000000 15 C 1.507560 2.889852 3.861828 2.489956 0.000000 16 C 3.167085 3.065026 1.393661 3.839911 4.494285 17 C 3.548891 3.660678 1.395495 3.583529 4.888892 18 C 3.671031 4.426068 5.880671 4.269962 2.216376 19 C 4.441251 4.372685 2.449622 4.853323 5.829664 20 C 4.723397 4.816135 2.436818 4.643005 6.145138 21 C 4.797944 2.527898 3.431192 6.002857 5.394391 22 C 3.914093 4.506847 6.162542 4.777030 2.434703 23 C 5.056935 5.074041 2.788912 5.161392 6.512908 24 C 4.940220 5.573979 7.020012 5.312574 3.585404 25 C 5.598248 3.473944 4.010385 6.516030 6.180357 26 C 6.159387 6.719104 8.317376 6.569593 4.720272 27 C 5.225661 5.826613 7.025399 5.365065 4.128023 28 C 7.354596 7.858915 9.422847 7.643926 5.971505 29 C 6.589067 7.108423 8.299682 6.632162 5.513664 30 C 7.537817 8.027532 9.414134 7.669821 6.301561 31 C 8.921737 9.365569 10.722735 8.981836 7.721682 32 H 1.094982 2.806173 2.643844 2.158786 2.117141 33 H 2.859317 1.092719 3.455255 4.190199 2.642767 34 H 2.721738 1.089870 2.897512 4.203615 3.034234 35 H 2.160695 4.172802 3.509392 1.090494 2.738304 36 H 2.170084 4.239829 2.690726 1.092343 3.443630 37 H 2.162209 4.697340 4.009987 1.092015 2.722316 38 H 3.227619 2.450272 2.685500 3.766775 3.750386 39 H 3.735662 3.917093 2.133653 3.578346 4.908646 40 H 5.159249 5.044455 3.426079 5.644756 6.480125 41 H 5.604430 5.735434 3.423563 5.339630 6.999258 42 H 4.942136 2.860751 3.752307 6.229773 5.529365 43 H 4.948823 5.364543 7.159260 5.825709 3.494255 44 H 6.457682 4.457044 4.797579 7.243217 7.037841 45 H 6.334181 6.888795 8.583786 6.863665 4.839105 46 H 4.581547 5.217938 6.174434 4.623574 3.728492 47 H 8.291685 8.766715 10.410569 8.612669 6.866401 48 H 7.060870 7.545779 8.551039 6.972775 6.151521 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767554 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402598 4.184869 6.871082 4.129552 4.804638 22 C 6.652764 7.247254 1.368388 8.008430 8.521719 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911413 7.745871 1.475047 9.258596 9.117024 25 C 4.534727 4.152852 7.385258 5.131144 4.785201 26 C 9.126260 9.106649 2.508026 10.487702 10.473737 27 C 8.100039 7.516498 2.484482 9.396026 8.888727 28 C 10.322346 10.101138 3.778900 11.675166 11.479550 29 C 9.423573 8.688069 3.763900 10.701187 10.047566 30 C 10.454805 9.913669 4.266650 11.771453 11.286281 31 C 11.808816 11.139379 5.704549 13.109996 12.500594 32 H 2.766076 3.847358 4.314959 3.986234 4.812348 33 H 4.123165 4.470964 3.661026 5.449163 5.722545 34 H 2.941947 4.209922 4.682391 4.229720 5.209687 35 H 4.550430 3.773938 4.072066 5.566395 4.932696 36 H 3.379813 2.959408 5.335494 4.154863 3.803471 37 H 4.573622 4.590051 4.289787 5.531358 5.540831 38 H 3.962450 2.850662 4.918425 5.012222 4.164720 39 H 3.355144 1.083636 6.547193 3.873198 2.148269 40 H 2.153578 3.872235 8.656959 1.082684 3.413446 41 H 3.839270 2.167378 8.869550 3.400619 1.083205 42 H 3.336158 4.693483 7.096402 3.998037 5.204715 43 H 7.568389 8.282358 2.213759 8.915572 9.545269 44 H 5.408956 4.672090 8.125684 5.877805 5.187681 45 H 9.249590 9.498245 2.735430 10.614446 10.840268 46 H 7.331550 6.551564 2.673654 8.582568 7.912748 47 H 11.258263 11.134474 4.655110 12.620047 12.511592 48 H 9.762816 8.772009 4.633949 10.984705 10.096533 21 22 23 24 25 21 C 0.000000 22 C 6.838787 0.000000 23 C 4.756399 8.826555 0.000000 24 C 7.935987 2.536609 9.768552 0.000000 25 C 2.091640 7.702864 5.217574 8.164020 0.000000 26 C 9.019595 3.022333 11.072344 1.401398 9.329221 27 C 8.102319 3.766843 9.714429 1.400883 7.982367 28 C 10.096208 4.404153 12.175166 2.421992 10.203724 29 C 9.283312 4.948136 10.949269 2.422093 8.984056 30 C 10.214417 5.202880 12.118758 2.791740 10.046034 31 C 11.476894 6.616598 13.395762 4.229656 11.165170 32 H 4.769642 4.230356 4.839222 5.697247 5.924812 33 H 3.245562 3.817814 6.101950 4.694187 3.888760 34 H 2.642641 4.446211 5.187812 5.973811 4.134748 35 H 6.321470 4.870493 5.692964 4.864228 6.511043 36 H 5.984256 5.798388 4.301782 6.375701 6.461945 37 H 6.875030 4.677485 5.930375 5.330640 7.535832 38 H 3.770729 5.622561 5.056348 5.623931 3.250714 39 H 4.679931 7.217272 3.372181 7.354271 4.237067 40 H 4.581944 8.525232 2.163095 9.987347 5.830057 41 H 5.641228 9.388972 2.141594 9.781050 5.299116 42 H 1.081186 6.863219 4.882271 8.275344 3.152559 43 H 7.558654 1.079931 9.797252 2.941666 8.488999 44 H 3.136003 8.552038 5.751011 8.775886 1.080514 45 H 9.163752 2.726636 11.317420 2.162044 9.695259 46 H 7.457258 4.031395 8.803738 2.146764 7.220955 47 H 10.970439 5.067827 13.169749 3.406303 11.140279 48 H 9.612758 5.890404 11.101033 3.406752 9.088609 26 27 28 29 30 26 C 0.000000 27 C 2.416593 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400249 1.399200 0.000000 31 C 3.721589 3.722181 2.455584 2.455116 1.437916 32 H 6.805426 6.152841 8.075679 7.531868 8.391883 33 H 5.793918 4.974138 6.893681 6.218533 7.075120 34 H 7.004430 6.441863 8.237002 7.763207 8.570211 35 H 6.184730 4.663278 7.125264 5.846697 6.979235 36 H 7.651443 6.350053 8.709251 7.585699 8.679456 37 H 6.461390 5.534496 7.555060 6.775285 7.690639 38 H 6.962682 5.268699 7.825748 6.358808 7.562038 39 H 8.745055 6.945775 9.631615 8.025418 9.311100 40 H 11.158246 10.231475 12.394072 11.563472 12.578627 41 H 11.162321 9.422291 12.094406 10.502066 11.793520 42 H 9.289205 8.602955 10.445398 9.838612 10.693866 43 H 2.915820 4.304351 4.246502 5.302479 5.276741 44 H 9.947815 8.450254 10.721520 9.343028 10.443923 45 H 1.084491 3.404088 2.133903 3.875421 3.386101 46 H 3.394546 1.083532 3.874846 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400822 3.328660 0.000000 34 H 9.948946 2.561725 1.782501 0.000000 35 H 8.227811 3.061642 4.270744 4.700124 0.000000 36 H 9.964074 2.502123 4.748385 4.521425 1.777446 37 H 9.003233 2.487972 4.909417 4.831387 1.774742 38 H 8.742607 4.038740 2.568717 3.507331 3.451256 39 H 10.468093 4.301945 4.513870 4.670648 3.444743 40 H 13.943665 4.520847 6.127504 4.696118 6.452385 41 H 12.943697 5.786632 6.577091 6.217070 5.483987 42 H 12.003021 4.678382 3.636199 2.534514 6.707321 43 H 6.618770 5.166376 4.632631 5.208047 5.933094 44 H 11.474978 6.864963 4.778418 5.186551 7.124938 45 H 4.587303 6.825626 5.997789 7.008081 6.640174 46 H 4.600529 5.593178 4.471068 5.942270 3.822853 47 H 2.674481 8.950921 7.788065 9.076850 8.139996 48 H 2.673190 8.068367 6.704487 8.303225 6.074999 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801579 0.000000 39 H 3.097200 4.633674 2.389002 0.000000 40 H 4.973719 6.199903 5.988065 4.955817 0.000000 41 H 4.461139 6.230685 4.723852 2.501634 4.297754 42 H 6.204796 6.991363 4.582101 5.345897 4.213211 43 H 6.842571 5.654556 6.600921 8.272230 9.366270 44 H 7.148835 8.296941 3.767695 4.597787 6.605393 45 H 7.951100 6.661212 7.482424 9.248817 11.197181 46 H 5.534121 4.945231 4.347793 5.924023 9.469636 47 H 9.689475 8.460586 8.859861 10.691164 13.301834 48 H 7.841261 7.198975 6.451591 8.004098 11.903532 41 42 43 44 45 41 H 0.000000 42 H 6.127488 0.000000 43 H 10.431388 7.514580 0.000000 44 H 5.501806 4.169017 9.341487 0.000000 45 H 11.600503 9.311645 2.266602 10.393158 0.000000 46 H 8.400487 8.025204 4.774379 7.657206 4.295509 47 H 13.147506 11.272846 4.702295 11.668584 2.461117 48 H 10.446420 10.258508 6.322384 9.333127 4.959563 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617287 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909767819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3198 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000003088 -0.000002300 2 9 0.000000535 -0.000002377 -0.000000220 3 9 -0.000000665 0.000001244 0.000000609 4 8 -0.000000271 0.000001379 0.000000370 5 7 -0.000000610 -0.000001130 0.000003118 6 7 0.000000006 -0.000000365 -0.000001235 7 7 -0.000000255 0.000000174 0.000003993 8 7 -0.000000162 -0.000001442 0.000005029 9 7 -0.000000834 0.000002646 -0.000001052 10 6 0.000000133 -0.000000114 0.000000600 11 6 0.000000324 -0.000000145 -0.000001409 12 6 0.000000388 -0.000001321 0.000001316 13 6 -0.000000402 0.000000213 0.000000210 14 6 -0.000000052 0.000000959 -0.000002690 15 6 0.000000510 -0.000001019 -0.000001774 16 6 0.000000566 -0.000000895 0.000000498 17 6 -0.000000404 0.000001954 0.000000784 18 6 0.000000285 -0.000000958 -0.000001702 19 6 -0.000000335 -0.000000575 -0.000000134 20 6 -0.000000668 0.000002187 0.000000703 21 6 0.000000937 -0.000001886 0.000004045 22 6 0.000000840 -0.000002795 -0.000001892 23 6 0.000000293 0.000001025 0.000000986 24 6 0.000000244 -0.000000378 -0.000001660 25 6 -0.000000246 0.000000239 0.000005520 26 6 0.000000445 -0.000001098 -0.000002259 27 6 -0.000000203 0.000001460 -0.000001083 28 6 -0.000000049 -0.000000378 -0.000002002 29 6 -0.000000432 0.000002062 -0.000000924 30 6 -0.000000296 0.000001209 -0.000001260 31 6 0.000000163 0.000002268 -0.000001654 32 1 0.000000388 -0.000001544 -0.000001782 33 1 0.000000188 -0.000001409 0.000001729 34 1 0.000000357 -0.000002646 0.000001004 35 1 -0.000000309 0.000001985 -0.000002377 36 1 -0.000000248 0.000001467 -0.000002739 37 1 0.000000082 0.000000631 -0.000004065 38 1 -0.000000392 0.000001630 0.000001907 39 1 -0.000000677 0.000002917 0.000000903 40 1 0.000000440 -0.000001603 0.000000229 41 1 -0.000000787 0.000003493 0.000001082 42 1 0.000000281 -0.000003177 0.000003504 43 1 0.000001028 -0.000003711 -0.000002124 44 1 -0.000000676 0.000001049 0.000006250 45 1 0.000000640 -0.000002505 -0.000002352 46 1 -0.000000339 0.000001977 -0.000000839 47 1 0.000000369 -0.000001022 -0.000002242 48 1 -0.000000699 0.000003415 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000099 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= 6.46D-11 DEPred=-2.05D-11 R=-3.15D+00 Trust test=-3.15D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00097 0.00266 0.00314 0.00449 0.00580 Eigenvalues --- 0.00829 0.00938 0.01307 0.01475 0.01514 Eigenvalues --- 0.01601 0.01841 0.01931 0.02069 0.02101 Eigenvalues --- 0.02148 0.02153 0.02184 0.02188 0.02197 Eigenvalues --- 0.02203 0.02208 0.02223 0.02233 0.02238 Eigenvalues --- 0.02273 0.02283 0.02286 0.02309 0.02370 Eigenvalues --- 0.02483 0.02506 0.02819 0.02953 0.04086 Eigenvalues --- 0.04877 0.05148 0.05281 0.05635 0.05684 Eigenvalues --- 0.05724 0.05834 0.06697 0.07041 0.07130 Eigenvalues --- 0.07779 0.08421 0.08827 0.09233 0.12304 Eigenvalues --- 0.14116 0.14982 0.15301 0.15933 0.15986 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16012 Eigenvalues --- 0.16031 0.16047 0.16104 0.16311 0.17258 Eigenvalues --- 0.17523 0.20107 0.20208 0.21044 0.22078 Eigenvalues --- 0.22474 0.22760 0.23049 0.23699 0.24062 Eigenvalues --- 0.24215 0.24265 0.24914 0.25006 0.25141 Eigenvalues --- 0.25405 0.25973 0.26481 0.26682 0.27980 Eigenvalues --- 0.28305 0.29181 0.29489 0.30788 0.31510 Eigenvalues --- 0.32519 0.33563 0.34085 0.34154 0.34559 Eigenvalues --- 0.34577 0.34618 0.34959 0.34983 0.35194 Eigenvalues --- 0.35447 0.35478 0.35531 0.35608 0.35627 Eigenvalues --- 0.35699 0.35817 0.35925 0.36198 0.36541 Eigenvalues --- 0.37022 0.39701 0.40597 0.42081 0.42642 Eigenvalues --- 0.42971 0.43425 0.44389 0.45891 0.46133 Eigenvalues --- 0.46478 0.46832 0.47289 0.47545 0.47679 Eigenvalues --- 0.48160 0.49285 0.49860 0.50547 0.52367 Eigenvalues --- 0.52886 0.53306 0.55230 0.56549 0.60483 Eigenvalues --- 0.63292 0.65795 1.30094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.53473643D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28789 0.71211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84888 -0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61520 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94887 0.00000 0.00000 -0.00000 0.00000 1.94887 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95339 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91130 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13856 -0.00000 -0.00000 0.00001 0.00000 -3.13856 D3 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12667 0.00000 -0.00000 -0.00000 -0.00001 3.12666 D5 -2.90087 -0.00000 0.00001 -0.00000 0.00001 -2.90087 D6 -0.82201 0.00000 0.00001 -0.00000 0.00001 -0.82200 D7 1.29998 0.00000 0.00001 -0.00000 0.00001 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 -0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 0.00001 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96670 -0.00000 0.00000 0.00002 0.00002 1.96672 D14 -2.23903 0.00000 0.00001 0.00002 0.00003 -2.23900 D15 -0.16977 0.00000 0.00001 0.00002 0.00003 -0.16974 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 -0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 -0.00001 -0.00001 -0.00002 0.12974 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00050 0.00000 -0.00000 0.00000 -0.00000 -0.00050 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 0.00000 -0.00000 -0.92972 D31 1.22382 0.00000 -0.00000 0.00000 0.00000 1.22383 D32 -3.00988 0.00000 -0.00000 0.00000 0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00000 0.00000 -0.00000 -2.99581 D34 -0.84226 -0.00000 -0.00000 0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 0.00000 -0.00000 1.16423 D37 -2.96542 -0.00000 -0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 0.00000 -0.00000 0.00000 0.00000 -0.91594 D39 1.29038 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79004 -0.00000 -0.00001 -0.00000 -0.00001 -0.79005 D41 -2.90138 -0.00000 -0.00001 -0.00000 -0.00001 -2.90138 D42 -2.94503 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 -0.00000 -0.00000 -0.00001 1.25772 D44 -0.85360 0.00000 -0.00000 -0.00000 -0.00001 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91259 -0.00000 -0.00001 -0.00000 -0.00001 -2.91260 D47 1.25926 -0.00000 -0.00001 -0.00000 -0.00001 1.25926 D48 -3.04298 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09975 -0.00000 -0.00000 0.00000 -0.00000 0.09974 D50 1.18183 0.00000 -0.00000 0.00000 -0.00000 1.18183 D51 -1.95863 0.00000 -0.00000 0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 -0.00000 2.20573 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08751 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03936 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86187 0.00000 0.00001 -0.00000 0.00001 1.86188 D64 -1.28327 0.00000 0.00001 0.00000 0.00001 -1.28327 D65 -2.25646 0.00000 0.00001 -0.00000 0.00001 -2.25646 D66 0.88158 -0.00000 0.00001 0.00000 0.00001 0.88158 D67 -0.17302 0.00000 0.00001 -0.00000 0.00001 -0.17301 D68 2.96503 -0.00000 0.00000 0.00000 0.00000 2.96503 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 0.00000 0.00513 D86 -3.12671 -0.00000 0.00001 0.00000 0.00001 -3.12671 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95760 0.00000 0.00007 0.00000 0.00007 -2.95753 D90 0.18406 0.00000 0.00007 0.00000 0.00007 0.18413 D91 0.19208 0.00000 0.00007 0.00000 0.00007 0.19215 D92 -2.94945 0.00000 0.00007 0.00000 0.00007 -2.94938 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13353 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02095 0.00000 0.00001 0.00000 0.00001 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00001 0.00000 0.00001 -3.12070 D105 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12446 -0.00000 -0.00001 -0.00000 -0.00001 3.12445 D112 -0.01061 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-6.269745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758476 -1.549771 2.613151 2 9 0 -3.555810 -0.925782 1.739878 3 9 0 -6.938352 -0.987064 -1.492567 4 8 0 -0.783353 0.307720 -1.220967 5 7 0 -2.204889 2.004738 0.785072 6 7 0 1.569473 -1.036511 0.238542 7 7 0 -1.995517 2.742857 -0.324587 8 7 0 -3.831051 3.466084 0.764933 9 7 0 8.697608 0.778782 -1.731838 10 6 0 -1.506806 -0.179101 -0.116115 11 6 0 -0.867424 -1.537318 0.291538 12 6 0 -1.388674 0.834263 1.047759 13 6 0 -2.976217 -0.397395 -0.489828 14 6 0 -0.783725 -2.490941 -0.902960 15 6 0 0.499032 -1.348836 0.899821 16 6 0 -3.934698 -0.765130 0.452709 17 6 0 -3.419992 -0.236708 -1.803087 18 6 0 2.669531 -0.932281 1.066356 19 6 0 -5.270007 -0.969419 0.152018 20 6 0 -4.751630 -0.432629 -2.158586 21 6 0 -3.307929 2.438370 1.413226 22 6 0 2.416818 -1.173161 2.389457 23 6 0 -5.651478 -0.795726 -1.169788 24 6 0 3.974363 -0.574140 0.479064 25 6 0 -2.994502 3.608091 -0.292200 26 6 0 5.158464 -0.666052 1.222956 27 6 0 4.034988 -0.132670 -0.849056 28 6 0 6.375825 -0.316942 0.660379 29 6 0 5.247873 0.217449 -1.423064 30 6 0 6.421636 0.126959 -0.666855 31 6 0 7.682354 0.487996 -1.256637 32 1 0 -1.519061 -1.968857 1.058434 33 1 0 -0.344502 1.144782 1.133304 34 1 0 -1.720157 0.407355 1.994165 35 1 0 -0.125940 -2.073293 -1.665892 36 1 0 -1.773975 -2.651230 -1.335309 37 1 0 -0.383419 -3.454983 -0.582220 38 1 0 -1.027232 1.242333 -1.341105 39 1 0 -2.694796 0.040889 -2.558929 40 1 0 -5.980318 -1.250632 0.919209 41 1 0 -5.092953 -0.308910 -3.179137 42 1 0 -3.676115 1.985235 2.323210 43 1 0 3.096195 -1.142901 3.228374 44 1 0 -3.115932 4.364887 -1.053793 45 1 0 5.135615 -1.023942 2.246437 46 1 0 3.118282 -0.065623 -1.422812 47 1 0 7.289890 -0.391277 1.238499 48 1 0 5.291631 0.561254 -2.450380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445788 0.000000 3 F 8.741551 4.679107 0.000000 4 O 4.530780 4.239651 6.295573 0.000000 5 N 4.975735 3.365203 6.045179 2.987444 0.000000 6 N 2.561234 5.341798 8.682297 3.077810 4.877879 7 N 5.885697 4.489481 6.301437 2.864040 1.349073 8 N 7.045457 4.507190 5.880660 4.817418 2.186399 9 N 9.345100 12.849304 15.737176 9.506394 11.256209 10 C 3.802516 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114335 6.351533 2.387238 3.818187 12 C 3.569919 2.876329 6.369413 2.406403 1.450939 13 C 4.990429 2.363622 4.129371 2.416693 2.826758 14 C 3.953128 4.137483 6.363075 2.816671 5.008023 15 C 1.744472 4.162501 7.821066 2.981012 4.309387 16 C 5.225806 1.351358 3.585428 3.726013 3.282510 17 C 6.219878 3.611906 3.610861 2.754474 3.633059 18 C 2.534955 6.261673 9.942963 4.323409 5.697822 19 C 6.537323 2.337022 2.342722 4.862739 4.317559 20 C 7.374194 4.107457 2.352176 4.144209 4.592578 21 C 5.820716 3.389051 5.775570 4.225177 1.341384 22 C 1.715217 6.012939 10.130348 5.046709 5.833804 23 C 7.481090 3.588159 1.340464 4.991878 4.852118 24 C 3.980968 7.643089 11.097081 5.128708 6.702791 25 C 7.009239 5.000041 6.173353 4.079734 2.086802 26 C 4.698243 8.733455 12.402019 6.498167 7.844987 27 C 4.972984 8.059269 11.025347 4.852697 6.795215 28 C 6.073532 10.008665 13.503761 7.428560 8.890129 29 C 6.290372 9.424225 12.245806 6.035286 7.975834 30 C 6.755829 10.317464 13.431758 7.228526 8.947127 31 C 8.189495 11.716408 14.696820 8.467702 10.209146 32 H 2.789256 2.387618 6.069617 3.304503 4.041602 33 H 3.266056 3.868808 7.410724 2.536898 2.078901 34 H 3.218245 2.282880 6.428940 3.350314 2.061191 35 H 4.400736 4.967903 6.900645 2.509856 5.192263 36 H 4.818387 3.950808 5.428165 3.122465 5.134173 37 H 3.891549 4.674726 7.063038 3.837432 5.915725 38 H 5.159528 4.537278 6.319375 0.973350 2.547306 39 H 6.419167 4.489492 4.494617 2.348395 3.908843 40 H 6.954873 2.580167 2.608440 5.832431 4.986912 41 H 8.326437 5.190380 2.590350 4.773606 5.422991 42 H 5.678550 2.971325 5.834116 4.872711 2.128557 43 H 2.451321 6.819966 11.090704 6.078802 6.631655 44 H 7.964967 5.999106 6.591419 4.682892 3.127575 45 H 4.423835 8.706728 12.639707 6.987875 8.074125 46 H 4.905137 7.435454 10.099000 3.924651 6.123503 47 H 6.774300 10.870432 14.500227 8.468461 9.802924 48 H 7.116548 9.901856 12.364755 6.203319 8.291538 6 7 8 9 10 6 N 0.000000 7 N 5.225887 0.000000 8 N 7.050965 2.253730 0.000000 9 N 7.614984 10.962703 13.054607 0.000000 10 C 3.213165 2.969871 4.411999 10.375845 0.000000 11 C 2.488391 4.469016 5.834485 10.047299 1.555552 12 C 3.592389 2.427823 3.601622 10.462424 1.547728 13 C 4.647827 3.293973 4.151101 11.798482 1.531824 14 C 2.992647 5.403295 6.895956 10.063489 2.546876 15 C 1.296411 4.946099 6.476980 8.869557 2.534520 16 C 5.515018 4.082962 4.243983 12.912438 2.561572 17 C 5.450018 3.618411 4.524861 12.160284 2.551367 18 C 1.380677 6.099511 7.854555 6.862604 4.405373 19 C 6.840357 4.972969 4.703184 14.202091 3.854631 20 C 6.787285 4.587311 4.959274 13.510427 3.842506 21 C 6.102765 2.198893 1.322927 12.521125 3.526200 22 C 2.315838 6.493838 7.949688 7.761668 4.760343 23 C 7.360945 5.157711 5.021964 14.446150 4.320736 24 C 2.460718 6.876612 8.793726 5.387720 5.527523 25 C 6.533290 1.321987 1.355548 12.115402 4.072722 26 C 3.739941 8.074341 9.904328 4.831552 6.815867 27 C 2.842280 6.701545 8.799463 4.832192 5.590244 28 C 4.878190 8.967268 10.885887 3.509130 7.921983 29 C 4.226579 7.749260 9.887761 3.508719 6.891375 30 C 5.071182 8.820914 10.877378 2.595980 7.953438 31 C 6.475105 9.980696 12.062929 1.158064 9.283667 32 H 3.328744 4.933559 5.913546 10.941456 2.140781 33 H 3.036765 2.721238 4.204779 9.492246 2.159783 34 H 3.998578 3.302576 3.914424 11.070270 2.200621 35 H 2.752492 5.337576 7.093762 9.273278 2.810083 36 H 4.032737 5.492432 6.787054 11.026163 2.769338 37 H 3.215035 6.409248 7.848704 10.085209 3.494375 38 H 3.798854 2.054862 4.152333 9.743719 1.936767 39 H 5.212546 3.575179 4.906230 11.446198 2.725263 40 H 7.583436 5.776990 5.185611 15.052843 4.715123 41 H 7.523155 5.201523 5.603451 13.908894 4.717988 42 H 6.402576 3.226334 2.155260 13.077001 3.916702 43 H 3.358764 7.324492 8.677444 7.724791 5.770800 44 H 7.266241 2.101917 2.151048 12.364450 4.910841 45 H 4.092575 8.464749 10.136877 5.635981 7.100504 46 H 2.470127 5.936716 8.096444 5.651319 4.807470 47 H 5.842894 9.923952 11.780443 3.489070 8.902913 48 H 4.861852 7.898158 10.099485 3.487736 7.226040 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839908 4.494283 17 C 3.548893 3.660676 1.395495 3.583532 4.888894 18 C 3.671031 4.426065 5.880671 4.269966 2.216376 19 C 4.441251 4.372684 2.449622 4.853322 5.829663 20 C 4.723399 4.816133 2.436818 4.643007 6.145139 21 C 4.797952 2.527898 3.431212 6.002869 5.394392 22 C 3.914093 4.506847 6.162542 4.777032 2.434704 23 C 5.056936 5.074039 2.788912 5.161392 6.512908 24 C 4.940221 5.573973 7.020012 5.312582 3.585404 25 C 5.598253 3.473945 4.010400 6.516038 6.180357 26 C 6.159381 6.719125 8.317382 6.569577 4.720267 27 C 5.225671 5.826574 7.025391 5.365104 4.128028 28 C 7.354592 7.858930 9.422852 7.643916 5.971502 29 C 6.589076 7.108387 8.299676 6.632199 5.513668 30 C 7.537820 8.027522 9.414135 7.669835 6.301562 31 C 8.921741 9.365558 10.722736 8.981851 7.721683 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642763 34 H 2.721736 1.089870 2.897505 4.203613 3.034237 35 H 2.160695 4.172802 3.509393 1.090494 2.738305 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722319 38 H 3.227619 2.450272 2.685503 3.766776 3.750385 39 H 3.735665 3.917090 2.133652 3.578351 4.908648 40 H 5.159248 5.044453 3.426079 5.644753 6.480123 41 H 5.604433 5.735432 3.423563 5.339634 6.999260 42 H 4.942147 2.860752 3.752328 6.229787 5.529368 43 H 4.948823 5.364542 7.159260 5.825712 3.494256 44 H 6.457688 4.457045 4.797594 7.243226 7.037841 45 H 6.334167 6.888839 8.583795 6.863627 4.839095 46 H 4.581565 5.217869 6.174419 4.623643 3.728502 47 H 8.291678 8.766744 10.410577 8.612648 6.866395 48 H 7.060884 7.545726 8.551028 6.972830 6.151528 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767556 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402623 4.184886 6.871073 4.129579 4.804659 22 C 6.652762 7.247256 1.368387 8.008428 8.521721 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911411 7.745874 1.475047 9.258595 9.117027 25 C 4.534745 4.152866 7.385250 5.131164 4.785218 26 C 9.126264 9.106655 2.508024 10.487704 10.473742 27 C 8.100030 7.516496 2.484482 9.396021 8.888728 28 C 10.322349 10.101145 3.778898 11.675168 11.479556 29 C 9.423566 8.688069 3.763899 10.701183 10.047569 30 C 10.454802 9.913673 4.266649 11.771453 11.286287 31 C 11.808814 11.139384 5.704549 13.109997 12.500601 32 H 2.766074 3.847361 4.314957 3.986235 4.812351 33 H 4.123164 4.470967 3.661020 5.449162 5.722547 34 H 2.941938 4.209915 4.682394 4.229711 5.209678 35 H 4.550429 3.773943 4.072070 5.566395 4.932700 36 H 3.379809 2.959409 5.335497 4.154861 3.803472 37 H 4.573617 4.590053 4.289795 5.531354 5.540832 38 H 3.962453 2.850665 4.918422 5.012225 4.164723 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336187 4.693502 7.096394 3.998068 5.204738 43 H 7.568387 8.282359 2.213758 8.915571 9.545270 44 H 5.408974 4.672105 8.125676 5.877826 5.187700 45 H 9.249596 9.498252 2.735427 10.614449 10.840272 46 H 7.331535 6.551557 2.673655 8.582559 7.912747 47 H 11.258269 11.134483 4.655109 12.620052 12.511599 48 H 9.762805 8.772006 4.633949 10.984699 10.096536 21 22 23 24 25 21 C 0.000000 22 C 6.838780 0.000000 23 C 4.756423 8.826555 0.000000 24 C 7.935972 2.536607 9.768553 0.000000 25 C 2.091640 7.702859 5.217594 8.164005 0.000000 26 C 9.019614 3.022335 11.072347 1.401398 9.329246 27 C 8.102258 3.766837 9.714428 1.400883 7.982299 28 C 10.096218 4.404153 12.175169 2.421992 10.203740 29 C 9.283252 4.948130 10.949270 2.422093 8.983988 30 C 10.214391 5.202876 12.118760 2.791740 10.046009 31 C 11.476866 6.616595 13.395766 4.229656 11.165141 32 H 4.769652 4.230354 4.839223 5.697246 5.924820 33 H 3.245555 3.817810 6.101950 4.694179 3.888759 34 H 2.642638 4.446217 5.187802 5.973811 4.134747 35 H 6.321482 4.870495 5.692966 4.864236 6.511052 36 H 5.984270 5.798389 4.301781 6.375707 6.461954 37 H 6.875040 4.677489 5.930373 5.330652 7.535840 38 H 3.770733 5.622560 5.056351 5.623926 3.250717 39 H 4.679943 7.217274 3.372181 7.354275 4.237076 40 H 4.581971 8.525228 2.163095 9.987344 5.830077 41 H 5.641246 9.388974 2.141594 9.781054 5.299132 42 H 1.081186 6.863212 4.882298 8.275330 3.152559 43 H 7.558642 1.079931 9.797252 2.941662 8.488990 44 H 3.136003 8.552034 5.751032 8.775872 1.080514 45 H 9.163803 2.726643 11.317422 2.162044 9.695318 46 H 7.457163 4.031388 8.803735 2.146765 7.220843 47 H 10.970470 5.067829 13.169754 3.406303 11.140319 48 H 9.612671 5.890397 11.101033 3.406752 9.088506 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400249 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805417 6.152849 8.075673 7.531876 8.391885 33 H 5.793944 4.974089 6.893699 6.218490 7.075108 34 H 7.004454 6.441833 8.237021 7.763179 8.570206 35 H 6.184715 4.663321 7.125255 5.846737 6.979250 36 H 7.651428 6.350089 8.709243 7.585734 8.679470 37 H 6.461367 5.534554 7.555047 6.775340 7.690659 38 H 6.962698 5.268663 7.825760 6.358776 7.562030 39 H 8.745062 6.945774 9.631623 8.025419 9.311106 40 H 11.158246 10.231468 12.394072 11.563467 12.578625 41 H 11.162326 9.422295 12.094413 10.502072 11.793528 42 H 9.289223 8.602900 10.445407 9.838556 10.693841 43 H 2.915826 4.304339 4.246502 5.302466 5.276733 44 H 9.947842 8.450183 10.721538 9.342956 10.443896 45 H 1.084491 3.404089 2.133904 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400809 3.328656 0.000000 34 H 9.948941 2.561722 1.782501 0.000000 35 H 8.227828 3.061641 4.270747 4.700124 0.000000 36 H 9.964090 2.502123 4.748384 4.521420 1.777446 37 H 9.003256 2.487971 4.909418 4.831386 1.774742 38 H 8.742599 4.038741 2.568722 3.507330 3.451259 39 H 10.468100 4.301948 4.513873 4.670641 3.444750 40 H 13.943663 4.520845 6.127501 4.696108 6.452384 41 H 12.943706 5.786635 6.577093 6.217061 5.483993 42 H 12.002993 4.678396 3.636191 2.534511 6.707334 43 H 6.618762 5.166375 4.632625 5.208052 5.933096 44 H 11.474947 6.864971 4.778420 5.186550 7.124948 45 H 4.587305 6.825608 5.997842 7.008128 6.640137 46 H 4.600529 5.593195 4.470982 5.942216 3.822931 47 H 2.674482 8.950911 7.788099 9.076882 8.139976 48 H 2.673190 8.068380 6.704422 8.303182 6.075058 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801581 0.000000 39 H 3.097202 4.633678 2.389003 0.000000 40 H 4.973715 6.199897 5.988068 4.955817 0.000000 41 H 4.461141 6.230688 4.723855 2.501634 4.297755 42 H 6.204813 6.991376 4.582106 5.345910 4.213242 43 H 6.842574 5.654562 6.600919 8.272232 9.366266 44 H 7.148845 8.296950 3.767700 4.597798 6.605414 45 H 7.951063 6.661156 7.482455 9.248824 11.197182 46 H 5.534184 4.945327 4.347724 5.924017 9.469626 47 H 9.689454 8.460555 8.859885 10.691174 13.301837 48 H 7.841314 7.199053 6.451541 8.004097 11.903524 41 42 43 44 45 41 H 0.000000 42 H 6.127508 0.000000 43 H 10.431390 7.514568 0.000000 44 H 5.501824 4.169017 9.341478 0.000000 45 H 11.600506 9.311693 2.266625 10.393220 0.000000 46 H 8.400491 8.025118 4.774364 7.657090 4.295509 47 H 13.147513 11.272874 4.702300 11.668627 2.461119 48 H 10.446428 10.258428 6.322368 9.333016 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617288 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5904423063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3142 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3295 2874. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000813 -0.000002958 -0.000001916 2 9 0.000000548 -0.000002427 -0.000000093 3 9 -0.000000304 0.000001278 0.000000725 4 8 -0.000000333 0.000001377 0.000000716 5 7 0.000000093 -0.000001194 0.000003226 6 7 0.000000027 -0.000000079 -0.000001637 7 7 -0.000000326 0.000000220 0.000004010 8 7 -0.000000213 -0.000001422 0.000005278 9 7 -0.000000515 0.000002730 -0.000001223 10 6 -0.000000064 0.000000087 0.000000246 11 6 0.000000246 -0.000000589 -0.000001576 12 6 0.000000180 -0.000001405 0.000001486 13 6 -0.000000050 0.000000357 0.000000443 14 6 -0.000000057 0.000001088 -0.000002704 15 6 0.000000396 -0.000001180 -0.000001721 16 6 0.000000121 -0.000000846 0.000000146 17 6 -0.000000445 0.000001913 0.000000713 18 6 0.000000302 -0.000001047 -0.000001757 19 6 0.000000163 -0.000000619 0.000000360 20 6 -0.000000524 0.000002272 0.000000828 21 6 0.000000179 -0.000001954 0.000003944 22 6 0.000000690 -0.000002962 -0.000001889 23 6 -0.000000282 0.000000972 0.000000583 24 6 0.000000195 -0.000000268 -0.000001651 25 6 -0.000000218 0.000000267 0.000005262 26 6 0.000000382 -0.000001157 -0.000001998 27 6 -0.000000233 0.000001311 -0.000001110 28 6 0.000000237 -0.000000355 -0.000001954 29 6 -0.000000377 0.000002139 -0.000001043 30 6 -0.000000217 0.000001256 -0.000001408 31 6 -0.000000342 0.000002113 -0.000001318 32 1 0.000000400 -0.000001429 -0.000001895 33 1 0.000000219 -0.000001438 0.000001582 34 1 0.000000506 -0.000002571 0.000001064 35 1 -0.000000289 0.000001992 -0.000002395 36 1 -0.000000141 0.000001478 -0.000002666 37 1 0.000000101 0.000000666 -0.000004004 38 1 -0.000000425 0.000001533 0.000001885 39 1 -0.000000702 0.000002896 0.000000859 40 1 0.000000323 -0.000001595 0.000000129 41 1 -0.000000811 0.000003478 0.000001063 42 1 0.000000479 -0.000003138 0.000003461 43 1 0.000000929 -0.000003776 -0.000002099 44 1 -0.000000616 0.000001037 0.000006230 45 1 0.000000664 -0.000002363 -0.000002523 46 1 -0.000000380 0.000001941 -0.000000788 47 1 0.000000351 -0.000000977 -0.000002286 48 1 -0.000000679 0.000003348 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000047 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= -5.05D-11 DEPred=-6.27D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00086 0.00267 0.00331 0.00448 0.00590 Eigenvalues --- 0.00832 0.00942 0.01328 0.01485 0.01517 Eigenvalues --- 0.01579 0.01841 0.01929 0.02065 0.02102 Eigenvalues --- 0.02148 0.02152 0.02182 0.02190 0.02197 Eigenvalues --- 0.02202 0.02207 0.02223 0.02229 0.02239 Eigenvalues --- 0.02273 0.02283 0.02293 0.02310 0.02355 Eigenvalues --- 0.02493 0.02509 0.02821 0.02938 0.04087 Eigenvalues --- 0.04869 0.05170 0.05280 0.05635 0.05697 Eigenvalues --- 0.05728 0.05829 0.06707 0.07100 0.07280 Eigenvalues --- 0.07789 0.08478 0.08845 0.09240 0.12360 Eigenvalues --- 0.14209 0.15007 0.15316 0.15938 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16011 Eigenvalues --- 0.16030 0.16048 0.16103 0.16319 0.17258 Eigenvalues --- 0.17530 0.20169 0.20267 0.20935 0.22083 Eigenvalues --- 0.22478 0.22763 0.23060 0.23707 0.24058 Eigenvalues --- 0.24223 0.24279 0.24916 0.25006 0.25154 Eigenvalues --- 0.25399 0.25973 0.26534 0.26689 0.27989 Eigenvalues --- 0.28391 0.29244 0.29527 0.30908 0.31586 Eigenvalues --- 0.32553 0.33645 0.34090 0.34169 0.34560 Eigenvalues --- 0.34576 0.34632 0.34963 0.34989 0.35255 Eigenvalues --- 0.35453 0.35478 0.35552 0.35618 0.35653 Eigenvalues --- 0.35701 0.35828 0.35925 0.36208 0.36555 Eigenvalues --- 0.37091 0.39807 0.40754 0.42062 0.42676 Eigenvalues --- 0.42995 0.43451 0.44380 0.45982 0.46144 Eigenvalues --- 0.46570 0.46884 0.47306 0.47539 0.47700 Eigenvalues --- 0.48208 0.49337 0.50137 0.50647 0.52358 Eigenvalues --- 0.52890 0.53320 0.55224 0.56577 0.60564 Eigenvalues --- 0.63412 0.65846 1.30157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.50756540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85911 0.14089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 -0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 0.00000 2.64729 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 -0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79212 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94887 0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 0.00000 -0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00001 -0.00001 0.00621 D2 -3.13856 -0.00000 -0.00000 -0.00001 -0.00001 -3.13857 D3 -0.00610 0.00000 0.00000 0.00001 0.00001 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12667 D5 -2.90087 -0.00000 -0.00000 0.00001 0.00000 -2.90086 D6 -0.82200 0.00000 -0.00000 0.00001 0.00001 -0.82200 D7 1.29999 -0.00000 -0.00000 0.00001 0.00000 1.29999 D8 3.02899 -0.00000 -0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00001 -0.00001 -1.01977 D11 1.05771 -0.00000 -0.00000 -0.00001 -0.00001 1.05770 D12 3.12697 -0.00000 -0.00000 -0.00001 -0.00001 3.12696 D13 1.96672 -0.00000 -0.00000 -0.00003 -0.00003 1.96669 D14 -2.23900 -0.00000 -0.00000 -0.00002 -0.00003 -2.23903 D15 -0.16974 -0.00000 -0.00000 -0.00002 -0.00003 -0.16977 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00001 0.00001 -3.01910 D19 0.12974 0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00441 0.00000 0.00000 0.00001 0.00001 -0.00440 D21 3.14051 0.00000 0.00000 0.00001 0.00001 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00731 D29 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00988 0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18183 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20573 D54 1.10590 0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 0.00000 -0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 -0.00000 0.00000 0.00000 -1.28327 D65 -2.25646 -0.00000 -0.00000 0.00000 0.00000 -2.25646 D66 0.88158 -0.00000 -0.00000 0.00000 -0.00000 0.88158 D67 -0.17301 -0.00000 -0.00000 0.00000 0.00000 -0.17301 D68 2.96503 -0.00000 -0.00000 0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00001 -0.00001 0.00513 D86 -3.12671 -0.00000 -0.00000 -0.00000 -0.00000 -3.12671 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95753 0.00000 -0.00001 0.00001 0.00000 -2.95753 D90 0.18413 0.00000 -0.00001 0.00001 -0.00000 0.18413 D91 0.19215 -0.00000 -0.00001 0.00001 -0.00000 0.19215 D92 -2.94938 -0.00000 -0.00001 0.00001 -0.00000 -2.94938 D93 3.14106 0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12070 0.00000 -0.00000 0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 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 0.000014 0.000004 NO Predicted change in Energy=-1.201659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549763 2.613157 2 9 0 -3.555810 -0.925792 1.739877 3 9 0 -6.938347 -0.987066 -1.492572 4 8 0 -0.783350 0.307729 -1.220956 5 7 0 -2.204898 2.004741 0.785076 6 7 0 1.569475 -1.036500 0.238547 7 7 0 -1.995514 2.742867 -0.324576 8 7 0 -3.831083 3.466062 0.764906 9 7 0 8.697612 0.778762 -1.731851 10 6 0 -1.506805 -0.179094 -0.116107 11 6 0 -0.867422 -1.537310 0.291546 12 6 0 -1.388680 0.834269 1.047768 13 6 0 -2.976215 -0.397391 -0.489824 14 6 0 -0.783721 -2.490933 -0.902952 15 6 0 0.499035 -1.348826 0.899828 16 6 0 -3.934696 -0.765134 0.452709 17 6 0 -3.419988 -0.236698 -1.803083 18 6 0 2.669536 -0.932277 1.066359 19 6 0 -5.270004 -0.969425 0.152015 20 6 0 -4.751626 -0.432621 -2.158585 21 6 0 -3.307959 2.438354 1.413207 22 6 0 2.416825 -1.173165 2.389460 23 6 0 -5.651473 -0.795726 -1.169790 24 6 0 3.974367 -0.574139 0.479064 25 6 0 -2.994511 3.608087 -0.292207 26 6 0 5.158470 -0.666058 1.222952 27 6 0 4.034989 -0.132667 -0.849055 28 6 0 6.375831 -0.316954 0.660372 29 6 0 5.247874 0.217448 -1.423067 30 6 0 6.421639 0.126949 -0.666861 31 6 0 7.682358 0.487982 -1.256648 32 1 0 -1.519057 -1.968851 1.058442 33 1 0 -0.344509 1.144792 1.133316 34 1 0 -1.720165 0.407360 1.994173 35 1 0 -0.125938 -2.073283 -1.665886 36 1 0 -1.773971 -2.651224 -1.335301 37 1 0 -0.383412 -3.454974 -0.582213 38 1 0 -1.027226 1.242343 -1.341093 39 1 0 -2.694793 0.040906 -2.558923 40 1 0 -5.980315 -1.250645 0.919203 41 1 0 -5.092948 -0.308896 -3.179136 42 1 0 -3.676158 1.985209 2.323181 43 1 0 3.096205 -1.142913 3.228375 44 1 0 -3.115937 4.364884 -1.053800 45 1 0 5.135623 -1.023950 2.246432 46 1 0 3.118282 -0.065615 -1.422808 47 1 0 7.289898 -0.391294 1.238488 48 1 0 5.291630 0.561254 -2.450382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530777 4.239651 6.295575 0.000000 5 N 4.975741 3.365209 6.045174 2.987443 0.000000 6 N 2.561234 5.341797 8.682296 3.077806 4.877882 7 N 5.885698 4.489493 6.301446 2.864042 1.349073 8 N 7.045469 4.507185 5.880616 4.817405 2.186399 9 N 9.345101 12.849309 15.737173 9.506394 11.256228 10 C 3.802517 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114330 6.351534 2.387237 3.818186 12 C 3.569924 2.876331 6.369411 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826755 14 C 3.953127 4.137474 6.363072 2.816671 5.008021 15 C 1.744473 4.162500 7.821067 2.981008 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282511 17 C 6.219882 3.611906 3.610861 2.754475 3.633051 18 C 2.534955 6.261676 9.942964 4.323407 5.697833 19 C 6.537328 2.337022 2.342722 4.862739 4.317558 20 C 7.374199 4.107456 2.352176 4.144210 4.592569 21 C 5.820730 3.389044 5.775532 4.225166 1.341385 22 C 1.715217 6.012946 10.130353 5.046709 5.833820 23 C 7.481095 3.588159 1.340464 4.991879 4.852113 24 C 3.980969 7.643093 11.097080 5.128707 6.702805 25 C 7.009245 5.000047 6.173341 4.079727 2.086802 26 C 4.698244 8.733461 12.402020 6.498167 7.845004 27 C 4.972984 8.059271 11.025345 4.852696 6.795226 28 C 6.073533 10.008671 13.503761 7.428560 8.890148 29 C 6.290372 9.424227 12.245802 6.035285 7.975847 30 C 6.755830 10.317468 13.431756 7.228525 8.947143 31 C 8.189496 11.716413 14.696817 8.467702 10.209164 32 H 2.789257 2.387611 6.069619 3.304503 4.041601 33 H 3.266060 3.868809 7.410722 2.536899 2.078901 34 H 3.218255 2.282882 6.428937 3.350314 2.061191 35 H 4.400736 4.967895 6.900639 2.509855 5.192261 36 H 4.818386 3.950795 5.428162 3.122468 5.134171 37 H 3.891547 4.674716 7.063037 3.837431 5.915723 38 H 5.159525 4.537281 6.319380 0.973350 2.547304 39 H 6.419170 4.489492 4.494617 2.348396 3.908833 40 H 6.954879 2.580167 2.608440 5.832431 4.986913 41 H 8.326442 5.190380 2.590350 4.773607 5.422981 42 H 5.678569 2.971305 5.834061 4.872698 2.128557 43 H 2.451320 6.819976 11.090711 6.078804 6.631676 44 H 7.964970 5.999114 6.591412 4.682885 3.127576 45 H 4.423837 8.706735 12.639710 6.987875 8.074143 46 H 4.905136 7.435454 10.098996 3.924648 6.123510 47 H 6.774301 10.870440 14.500227 8.468461 9.802945 48 H 7.116548 9.901857 12.364750 6.203318 8.291549 6 7 8 9 10 6 N 0.000000 7 N 5.225884 0.000000 8 N 7.050967 2.253730 0.000000 9 N 7.614984 10.962713 13.054638 0.000000 10 C 3.213164 2.969875 4.411985 10.375849 0.000000 11 C 2.488390 4.469018 5.834474 10.047298 1.555552 12 C 3.592394 2.427822 3.601621 10.462440 1.547728 13 C 4.647826 3.293980 4.151074 11.798483 1.531824 14 C 2.992646 5.403298 6.895937 10.063481 2.546875 15 C 1.296411 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082973 4.243962 12.912441 2.561572 17 C 5.450017 3.618414 4.524820 12.160282 2.551367 18 C 1.380677 6.099514 7.854572 6.862605 4.405375 19 C 6.840355 4.972981 4.703156 14.202092 3.854631 20 C 6.787284 4.587315 4.959226 13.510423 3.842506 21 C 6.102770 2.198893 1.322927 12.521157 3.526187 22 C 2.315838 6.493846 7.949714 7.761669 4.760348 23 C 7.360943 5.157719 5.021922 14.446147 4.320736 24 C 2.460718 6.876616 8.793747 5.387720 5.527526 25 C 6.533288 1.321987 1.355548 12.115420 4.072717 26 C 3.739942 8.074348 9.904357 4.831552 6.815871 27 C 2.842279 6.701548 8.799478 4.832192 5.590246 28 C 4.878190 8.967276 10.885919 3.509130 7.921987 29 C 4.226578 7.749264 9.887780 3.508720 6.891377 30 C 5.071181 8.820921 10.877405 2.595980 7.953441 31 C 6.475105 9.980705 12.062958 1.158064 9.283670 32 H 3.328744 4.933562 5.913535 10.941455 2.140781 33 H 3.036772 2.721233 4.204785 9.492266 2.159784 34 H 3.998586 3.302576 3.914425 11.070288 2.200621 35 H 2.752492 5.337577 7.093743 9.273271 2.810081 36 H 4.032736 5.492437 6.787029 11.026156 2.769338 37 H 3.215032 6.409250 7.848688 10.085196 3.494375 38 H 3.798848 2.054863 4.152321 9.743720 1.936768 39 H 5.212545 3.575177 4.906189 11.446195 2.725264 40 H 7.583435 5.777003 5.185588 15.052844 4.715122 41 H 7.523154 5.201525 5.603398 13.908888 4.717988 42 H 6.402585 3.226334 2.155260 13.077040 3.916686 43 H 3.358764 7.324503 8.677479 7.724794 5.770806 44 H 7.266237 2.101917 2.151048 12.364464 4.910836 45 H 4.092575 8.464757 10.136910 5.635980 7.100509 46 H 2.470126 5.936716 8.096450 5.651319 4.807471 47 H 5.842894 9.923962 11.780480 3.489070 8.902918 48 H 4.861851 7.898162 10.099500 3.487737 7.226042 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839902 4.494283 17 C 3.548896 3.660674 1.395495 3.583534 4.888895 18 C 3.671031 4.426075 5.880673 4.269962 2.216375 19 C 4.441249 4.372684 2.449622 4.853316 5.829663 20 C 4.723401 4.816130 2.436818 4.643008 6.145140 21 C 4.797943 2.527898 3.431186 6.002853 5.394395 22 C 3.914093 4.506861 6.162547 4.777027 2.434703 23 C 5.056936 5.074037 2.788912 5.161390 6.512909 24 C 4.940221 5.573985 7.020013 5.312577 3.585404 25 C 5.598249 3.473945 4.010392 6.516030 6.180356 26 C 6.159380 6.719140 8.317384 6.569571 4.720267 27 C 5.225670 5.826585 7.025391 5.365100 4.128027 28 C 7.354591 7.858945 9.422855 7.643910 5.971502 29 C 6.589075 7.108399 8.299675 6.632193 5.513668 30 C 7.537819 8.027537 9.414135 7.669829 6.301561 31 C 8.921740 9.365574 10.722737 8.981844 7.721682 32 H 1.094982 2.806170 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642767 34 H 2.721738 1.089870 2.897504 4.203613 3.034243 35 H 2.160695 4.172804 3.509389 1.090494 2.738305 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750381 39 H 3.735669 3.917088 2.133653 3.578358 4.908650 40 H 5.159245 5.044453 3.426079 5.644745 6.480123 41 H 5.604436 5.735428 3.423563 5.339638 6.999262 42 H 4.942134 2.860751 3.752293 6.229765 5.529373 43 H 4.948823 5.364559 7.159266 5.825706 3.494256 44 H 6.457684 4.457045 4.797589 7.243219 7.037838 45 H 6.334167 6.888854 8.583798 6.863621 4.839095 46 H 4.581564 5.217877 6.174417 4.623640 3.728502 47 H 8.291678 8.766761 10.410580 8.612640 6.866395 48 H 7.060883 7.545736 8.551027 6.972824 6.151527 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634786 6.767557 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402601 4.184851 6.871092 4.129551 4.804619 22 C 6.652767 7.247260 1.368387 8.008434 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911413 7.745873 1.475047 9.258597 9.117026 25 C 4.534744 4.152848 7.385258 5.131161 4.785199 26 C 9.126267 9.106656 2.508025 10.487707 10.473742 27 C 8.100030 7.516494 2.484482 9.396021 8.888726 28 C 10.322352 10.101145 3.778899 11.675171 11.479555 29 C 9.423566 8.688066 3.763899 10.701183 10.047565 30 C 10.454805 9.913671 4.266649 11.771454 11.286284 31 C 11.808816 11.139382 5.704549 13.109998 12.500598 32 H 2.766073 3.847365 4.314957 3.986234 4.812355 33 H 4.123165 4.470965 3.661034 5.449162 5.722545 34 H 2.941938 4.209912 4.682408 4.229709 5.209675 35 H 4.550422 3.773941 4.072067 5.566388 4.932698 36 H 3.379800 2.959414 5.335494 4.154853 3.803475 37 H 4.573612 4.590057 4.289788 5.531349 5.540835 38 H 3.962457 2.850668 4.918419 5.012230 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336149 4.693458 7.096418 3.998021 5.204686 43 H 7.568395 8.282365 2.213758 8.915579 9.545276 44 H 5.408976 4.672090 8.125681 5.877827 5.187685 45 H 9.249601 9.498254 2.735428 10.614454 10.840273 46 H 7.331534 6.551553 2.673655 8.582557 7.912743 47 H 11.258273 11.134483 4.655109 12.620055 12.511599 48 H 9.762804 8.772002 4.633949 10.984697 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838808 0.000000 23 C 4.756386 8.826560 0.000000 24 C 7.935995 2.536608 9.768553 0.000000 25 C 2.091641 7.702874 5.217582 8.164015 0.000000 26 C 9.019645 3.022336 11.072348 1.401398 9.329262 27 C 8.102276 3.766838 9.714426 1.400883 7.982306 28 C 10.096250 4.404154 12.175170 2.421992 10.203758 29 C 9.283273 4.948131 10.949267 2.422093 8.983997 30 C 10.214419 5.202877 12.118759 2.791740 10.046023 31 C 11.476896 6.616596 13.395764 4.229656 11.165157 32 H 4.769642 4.230354 4.839226 5.697246 5.924816 33 H 3.245562 3.817825 6.101949 4.694195 3.888759 34 H 2.642640 4.446234 5.187799 5.973826 4.134748 35 H 6.321467 4.870491 5.692961 4.864232 6.511042 36 H 5.984248 5.798385 4.301778 6.375703 6.461945 37 H 6.875027 4.677480 5.930373 5.330643 7.535832 38 H 3.770723 5.622561 5.056355 5.623924 3.250710 39 H 4.679909 7.217278 3.372181 7.354274 4.237053 40 H 4.581948 8.525234 2.163095 9.987346 5.830078 41 H 5.641204 9.388978 2.141594 9.781052 5.299108 42 H 1.081186 6.863247 4.882245 8.275359 3.152559 43 H 7.558679 1.079931 9.797258 2.941663 8.489012 44 H 3.136003 8.552045 5.751025 8.775878 1.080514 45 H 9.163836 2.726643 11.317425 2.162044 9.695336 46 H 7.457172 4.031388 8.803731 2.146765 7.220844 47 H 10.970507 5.067830 13.169756 3.406303 11.140339 48 H 9.612688 5.890397 11.101028 3.406752 9.088513 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400249 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805417 6.152849 8.075672 7.531875 8.391884 33 H 5.793962 4.974104 6.893718 6.218506 7.075126 34 H 7.004472 6.441846 8.237039 7.763193 8.570223 35 H 6.184710 4.663317 7.125249 5.846731 6.979244 36 H 7.651423 6.350085 8.709236 7.585729 8.679464 37 H 6.461356 5.534546 7.555035 6.775330 7.690648 38 H 6.962697 5.268660 7.825760 6.358775 7.562029 39 H 8.745062 6.945772 9.631622 8.025416 9.311103 40 H 11.158250 10.231468 12.394076 11.563467 12.578626 41 H 11.162325 9.422291 12.094411 10.502067 11.793524 42 H 9.289261 8.602922 10.445447 9.838582 10.693876 43 H 2.915827 4.304340 4.246504 5.302468 5.276735 44 H 9.947854 8.450186 10.721551 9.342961 10.443906 45 H 1.084491 3.404089 2.133904 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400829 3.328655 0.000000 34 H 9.948958 2.561721 1.782501 0.000000 35 H 8.227821 3.061642 4.270751 4.700126 0.000000 36 H 9.964083 2.502123 4.748386 4.521419 1.777446 37 H 9.003244 2.487971 4.909420 4.831387 1.774742 38 H 8.742599 4.038741 2.568719 3.507329 3.451259 39 H 10.468097 4.301954 4.513871 4.670639 3.444753 40 H 13.943664 4.520844 6.127501 4.696107 6.452375 41 H 12.943701 5.786641 6.577091 6.217058 5.483992 42 H 12.003030 4.678380 3.636201 2.534514 6.707315 43 H 6.618764 5.166375 4.632643 5.208073 5.933092 44 H 11.474959 6.864968 4.778418 5.186551 7.124938 45 H 4.587305 6.825608 5.997860 7.008147 6.640132 46 H 4.600529 5.593194 4.470993 5.942225 3.822928 47 H 2.674482 8.950910 7.788119 9.076902 8.139969 48 H 2.673191 8.068379 6.704438 8.303194 6.075053 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964533 4.801581 0.000000 39 H 3.097213 4.633685 2.389004 0.000000 40 H 4.973705 6.199890 5.988073 4.955817 0.000000 41 H 4.461147 6.230694 4.723858 2.501634 4.297755 42 H 6.204782 6.991358 4.582095 5.345871 4.213199 43 H 6.842569 5.654550 6.600921 8.272237 9.366275 44 H 7.148838 8.296943 3.767694 4.597776 6.605420 45 H 7.951058 6.661145 7.482455 9.248826 11.197188 46 H 5.534182 4.945322 4.347720 5.924014 9.469624 47 H 9.689447 8.460542 8.859885 10.691173 13.301841 48 H 7.841310 7.199045 6.451539 8.004093 11.903522 41 42 43 44 45 41 H 0.000000 42 H 6.127455 0.000000 43 H 10.431395 7.514614 0.000000 44 H 5.501803 4.169017 9.341497 0.000000 45 H 11.600506 9.311735 2.266625 10.393234 0.000000 46 H 8.400486 8.025131 4.774365 7.657087 4.295509 47 H 13.147512 11.272919 4.702302 11.668643 2.461119 48 H 10.446421 10.258449 6.322370 9.333019 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907610545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2762 1500. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000789 -0.000003550 -0.000002142 2 9 0.000000482 -0.000002383 -0.000000089 3 9 -0.000000322 0.000001276 0.000000715 4 8 -0.000000455 0.000001447 0.000000646 5 7 0.000000025 -0.000001088 0.000003000 6 7 0.000000248 -0.000000472 -0.000001478 7 7 -0.000000226 0.000000131 0.000003964 8 7 0.000000164 -0.000000856 0.000005509 9 7 -0.000000427 0.000002799 -0.000001253 10 6 0.000000097 -0.000000093 0.000000356 11 6 0.000000157 -0.000000291 -0.000001476 12 6 0.000000188 -0.000001324 0.000001453 13 6 -0.000000136 0.000000363 0.000000275 14 6 -0.000000029 0.000000936 -0.000002768 15 6 0.000000246 -0.000000846 -0.000001584 16 6 0.000000205 -0.000000915 0.000000295 17 6 -0.000000480 0.000001941 0.000000722 18 6 0.000000369 -0.000001258 -0.000001767 19 6 0.000000072 -0.000000580 0.000000258 20 6 -0.000000543 0.000002226 0.000000847 21 6 0.000000225 -0.000002077 0.000003855 22 6 0.000000728 -0.000002384 -0.000001952 23 6 -0.000000213 0.000001009 0.000000579 24 6 0.000000127 -0.000000362 -0.000001641 25 6 -0.000000626 -0.000000165 0.000005317 26 6 0.000000454 -0.000001087 -0.000002088 27 6 -0.000000181 0.000001337 -0.000001174 28 6 0.000000188 -0.000000283 -0.000002122 29 6 -0.000000210 0.000002076 -0.000000851 30 6 -0.000000020 0.000001343 -0.000001513 31 6 -0.000000794 0.000001938 -0.000001128 32 1 0.000000481 -0.000001430 -0.000001937 33 1 0.000000169 -0.000001428 0.000001601 34 1 0.000000472 -0.000002602 0.000001028 35 1 -0.000000279 0.000002011 -0.000002375 36 1 -0.000000174 0.000001474 -0.000002670 37 1 0.000000104 0.000000653 -0.000004017 38 1 -0.000000446 0.000001554 0.000001890 39 1 -0.000000634 0.000002888 0.000000869 40 1 0.000000343 -0.000001589 0.000000160 41 1 -0.000000812 0.000003466 0.000001062 42 1 0.000000440 -0.000003113 0.000003547 43 1 0.000000951 -0.000003647 -0.000002091 44 1 -0.000000585 0.000001027 0.000006260 45 1 0.000000644 -0.000002403 -0.000002441 46 1 -0.000000376 0.000001951 -0.000000787 47 1 0.000000310 -0.000000991 -0.000002285 48 1 -0.000000712 0.000003370 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000093 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 80 DE= 1.82D-12 DEPred=-1.20D-11 R=-1.51D-01 Trust test=-1.51D-01 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00082 0.00266 0.00428 0.00467 0.00582 Eigenvalues --- 0.00832 0.00937 0.01308 0.01489 0.01507 Eigenvalues --- 0.01566 0.01845 0.01929 0.02079 0.02104 Eigenvalues --- 0.02148 0.02152 0.02184 0.02189 0.02198 Eigenvalues --- 0.02202 0.02210 0.02223 0.02237 0.02242 Eigenvalues --- 0.02274 0.02282 0.02301 0.02311 0.02393 Eigenvalues --- 0.02492 0.02505 0.02817 0.02931 0.04088 Eigenvalues --- 0.04872 0.05136 0.05280 0.05636 0.05696 Eigenvalues --- 0.05728 0.05824 0.06714 0.07039 0.07115 Eigenvalues --- 0.07756 0.08442 0.08792 0.09230 0.12242 Eigenvalues --- 0.14069 0.15001 0.15349 0.15933 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16010 Eigenvalues --- 0.16024 0.16047 0.16103 0.16312 0.17252 Eigenvalues --- 0.17477 0.20089 0.20248 0.21074 0.22083 Eigenvalues --- 0.22477 0.22773 0.23030 0.23693 0.24076 Eigenvalues --- 0.24235 0.24384 0.24917 0.25005 0.25123 Eigenvalues --- 0.25402 0.25971 0.26535 0.26742 0.27998 Eigenvalues --- 0.28326 0.29264 0.29565 0.30870 0.31616 Eigenvalues --- 0.32564 0.33656 0.34097 0.34213 0.34561 Eigenvalues --- 0.34576 0.34653 0.34961 0.34988 0.35218 Eigenvalues --- 0.35449 0.35478 0.35531 0.35615 0.35670 Eigenvalues --- 0.35698 0.35835 0.35928 0.36218 0.36565 Eigenvalues --- 0.37105 0.39692 0.40638 0.42077 0.42635 Eigenvalues --- 0.42920 0.43457 0.44408 0.45884 0.46121 Eigenvalues --- 0.46509 0.46831 0.47284 0.47533 0.47681 Eigenvalues --- 0.48133 0.49317 0.49972 0.50605 0.52371 Eigenvalues --- 0.52889 0.53309 0.55242 0.56561 0.60468 Eigenvalues --- 0.63371 0.65850 1.30162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.72649263D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.17345113D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94887 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00001 0.00001 0.00622 D2 -3.13857 0.00000 0.00000 0.00001 0.00001 -3.13856 D3 -0.00610 -0.00000 0.00000 -0.00001 -0.00001 -0.00611 D4 3.12667 -0.00000 0.00000 -0.00001 -0.00001 3.12665 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00002 0.00002 3.02899 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00002 0.00002 -1.01975 D11 1.05770 0.00000 0.00000 0.00002 0.00002 1.05771 D12 3.12696 0.00000 0.00000 0.00002 0.00002 3.12697 D13 1.96669 0.00000 0.00000 0.00004 0.00004 1.96673 D14 -2.23903 0.00000 0.00000 0.00004 0.00004 -2.23899 D15 -0.16977 0.00000 0.00000 0.00004 0.00004 -0.16973 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00002 -0.00002 -3.01912 D19 0.12976 -0.00000 0.00000 -0.00002 -0.00002 0.12974 D20 -0.00440 -0.00000 0.00000 -0.00001 -0.00001 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D22 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00001 0.00001 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16422 -0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 -0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20573 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 -0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25646 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88158 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17301 D68 2.96503 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00001 0.00001 0.00513 D86 -3.12671 0.00000 0.00000 0.00001 0.00001 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95753 -0.00000 0.00000 0.00005 0.00005 -2.95748 D90 0.18413 -0.00000 0.00000 0.00005 0.00005 0.18418 D91 0.19215 0.00000 0.00000 0.00006 0.00006 0.19221 D92 -2.94938 0.00000 0.00000 0.00006 0.00006 -2.94932 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00001 0.00001 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 -0.00000 0.00000 0.00001 0.00001 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.641944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758473 -1.549775 2.613151 2 9 0 -3.555805 -0.925766 1.739886 3 9 0 -6.938361 -0.987066 -1.492544 4 8 0 -0.783357 0.307700 -1.220981 5 7 0 -2.204877 2.004740 0.785051 6 7 0 1.569471 -1.036519 0.238542 7 7 0 -1.995510 2.742846 -0.324617 8 7 0 -3.831026 3.466100 0.764916 9 7 0 8.697602 0.778813 -1.731819 10 6 0 -1.506805 -0.179110 -0.116122 11 6 0 -0.867427 -1.537326 0.291538 12 6 0 -1.388665 0.834263 1.047743 13 6 0 -2.976219 -0.397402 -0.489827 14 6 0 -0.783729 -2.490956 -0.902955 15 6 0 0.499029 -1.348843 0.899821 16 6 0 -3.934698 -0.765124 0.452717 17 6 0 -3.419998 -0.236726 -1.803086 18 6 0 2.669528 -0.932285 1.066357 19 6 0 -5.270009 -0.969411 0.152033 20 6 0 -4.751639 -0.432645 -2.158577 21 6 0 -3.307906 2.438387 1.413213 22 6 0 2.416814 -1.173161 2.389459 23 6 0 -5.651484 -0.795729 -1.169772 24 6 0 3.974359 -0.574139 0.479068 25 6 0 -2.994487 3.608089 -0.292228 26 6 0 5.158466 -0.666107 1.222942 27 6 0 4.034976 -0.132607 -0.849032 28 6 0 6.375827 -0.316989 0.660369 29 6 0 5.247861 0.217521 -1.423036 30 6 0 6.421630 0.126975 -0.666843 31 6 0 7.682348 0.488021 -1.256622 32 1 0 -1.519064 -1.968860 1.058436 33 1 0 -0.344491 1.144779 1.133281 34 1 0 -1.720146 0.407363 1.994154 35 1 0 -0.125941 -2.073314 -1.665888 36 1 0 -1.773979 -2.651242 -1.335305 37 1 0 -0.383427 -3.454997 -0.582209 38 1 0 -1.027231 1.242314 -1.341125 39 1 0 -2.694805 0.040861 -2.558934 40 1 0 -5.980317 -1.250614 0.919230 41 1 0 -5.092966 -0.308934 -3.179129 42 1 0 -3.676086 1.985263 2.323205 43 1 0 3.096190 -1.142892 3.228376 44 1 0 -3.115920 4.364879 -1.053827 45 1 0 5.135622 -1.024050 2.246405 46 1 0 3.118265 -0.065519 -1.422775 47 1 0 7.289898 -0.391367 1.238475 48 1 0 5.291613 0.561374 -2.450336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445782 0.000000 3 F 8.741546 4.679107 0.000000 4 O 4.530786 4.239651 6.295573 0.000000 5 N 4.975738 3.365201 6.045181 2.987444 0.000000 6 N 2.561234 5.341794 8.682299 3.077813 4.877871 7 N 5.885703 4.489477 6.301434 2.864039 1.349073 8 N 7.045458 4.507194 5.880675 4.817423 2.186399 9 N 9.345098 12.849292 15.737182 9.506392 11.256179 10 C 3.802518 2.863680 5.661195 1.407507 2.463456 11 C 2.834359 3.114337 6.351533 2.387238 3.818187 12 C 3.569922 2.876327 6.369413 2.406403 1.450939 13 C 4.990427 2.363622 4.129371 2.416692 2.826759 14 C 3.953126 4.137491 6.363080 2.816668 5.008023 15 C 1.744472 4.162498 7.821066 2.981016 4.309385 16 C 5.225801 1.351358 3.585428 3.726012 3.282509 17 C 6.219877 3.611906 3.610861 2.754473 3.633062 18 C 2.534955 6.261666 9.942963 4.323413 5.697813 19 C 6.537317 2.337022 2.342722 4.862738 4.317559 20 C 7.374191 4.107457 2.352176 4.144208 4.592580 21 C 5.820715 3.389055 5.775583 4.225181 1.341384 22 C 1.715217 6.012930 10.130344 5.046714 5.833798 23 C 7.481085 3.588159 1.340464 4.991877 4.852119 24 C 3.980968 7.643081 11.097082 5.128711 6.702775 25 C 7.009243 5.000040 6.173357 4.079736 2.086802 26 C 4.698244 8.733452 12.402020 6.498179 7.844998 27 C 4.972982 8.059253 11.025350 4.852685 6.795163 28 C 6.073532 10.008661 13.503764 7.428569 8.890132 29 C 6.290369 9.424209 12.245810 6.035275 7.975782 30 C 6.755828 10.317453 13.431762 7.228525 8.947101 31 C 8.189493 11.716396 14.696825 8.467700 10.209117 32 H 2.789255 2.387621 6.069613 3.304503 4.041605 33 H 3.266063 3.868806 7.410724 2.536899 2.078901 34 H 3.218245 2.282878 6.428940 3.350314 2.061191 35 H 4.400734 4.967910 6.900655 2.509854 5.192263 36 H 4.818386 3.950819 5.428172 3.122458 5.134174 37 H 3.891546 4.674732 7.063041 3.837430 5.915725 38 H 5.159534 4.537277 6.319377 0.973350 2.547305 39 H 6.419167 4.489492 4.494618 2.348393 3.908846 40 H 6.954866 2.580167 2.608440 5.832430 4.986911 41 H 8.326435 5.190380 2.590350 4.773605 5.422994 42 H 5.678545 2.971333 5.834134 4.872715 2.128557 43 H 2.451322 6.819955 11.090698 6.078807 6.631647 44 H 7.964972 5.999104 6.591421 4.682893 3.127575 45 H 4.423836 8.706729 12.639706 6.987893 8.074159 46 H 4.905134 7.435433 10.099002 3.924623 6.123422 47 H 6.774301 10.870431 14.500230 8.468475 9.802942 48 H 7.116545 9.901836 12.364760 6.203300 8.291465 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614985 10.962677 13.054567 0.000000 10 C 3.213163 2.969870 4.412004 10.375838 0.000000 11 C 2.488391 4.469015 5.834490 10.047300 1.555552 12 C 3.592381 2.427823 3.601622 10.462400 1.547728 13 C 4.647827 3.293971 4.151111 11.798480 1.531824 14 C 2.992650 5.403292 6.895964 10.063500 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515016 4.082958 4.243992 12.912433 2.561572 17 C 5.450020 3.618409 4.524875 12.160289 2.551367 18 C 1.380677 6.099506 7.854544 6.862603 4.405371 19 C 6.840356 4.972965 4.703195 14.202089 3.854631 20 C 6.787288 4.587309 4.959290 13.510434 3.842505 21 C 6.102756 2.198893 1.322927 12.521087 3.526205 22 C 2.315838 6.493837 7.949678 7.761665 4.760343 23 C 7.360946 5.157707 5.021978 14.446153 4.320736 24 C 2.460718 6.876601 8.793707 5.387719 5.527519 25 C 6.533285 1.321987 1.355548 12.115369 4.072724 26 C 3.739938 8.074359 9.904337 4.831551 6.815872 27 C 2.842285 6.701493 8.799404 4.832192 5.590229 28 C 4.878188 8.967278 10.885887 3.509129 7.921985 29 C 4.226583 7.749207 9.887699 3.508719 6.891361 30 C 5.071182 8.820893 10.877346 2.595980 7.953432 31 C 6.475106 9.980671 12.062891 1.158064 9.283660 32 H 3.328744 4.933560 5.913553 10.941458 2.140781 33 H 3.036754 2.721240 4.204777 9.492217 2.159783 34 H 3.998569 3.302575 3.914423 11.070244 2.200620 35 H 2.752494 5.337574 7.093769 9.273289 2.810084 36 H 4.032739 5.492427 6.787065 11.026173 2.769337 37 H 3.215040 6.409246 7.848711 10.085229 3.494375 38 H 3.798853 2.054860 4.152337 9.743708 1.936768 39 H 5.212549 3.575179 4.906244 11.446205 2.725263 40 H 7.583435 5.776986 5.185620 15.052838 4.715123 41 H 7.523159 5.201522 5.603469 13.908905 4.717988 42 H 6.402567 3.226334 2.155260 13.076960 3.916709 43 H 3.358764 7.324489 8.677429 7.724785 5.770799 44 H 7.266237 2.101917 2.151048 12.364418 4.910842 45 H 4.092567 8.464792 10.136914 5.635981 7.100514 46 H 2.470137 5.936629 8.096355 5.651319 4.807445 47 H 5.842890 9.923978 11.780461 3.489069 8.902919 48 H 4.861858 7.898080 10.099397 3.487736 7.226020 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902338 3.059519 0.000000 15 C 1.507560 2.889848 3.861828 2.489958 0.000000 16 C 3.167085 3.065024 1.393660 3.839915 4.494281 17 C 3.548892 3.660677 1.395495 3.583532 4.888894 18 C 3.671031 4.426056 5.880670 4.269968 2.216375 19 C 4.441252 4.372683 2.449622 4.853329 5.829662 20 C 4.723398 4.816133 2.436818 4.643010 6.145139 21 C 4.797957 2.527898 3.431221 6.002876 5.394390 22 C 3.914093 4.506842 6.162540 4.777033 2.434704 23 C 5.056936 5.074039 2.788912 5.161397 6.512908 24 C 4.940222 5.573959 7.020010 5.312587 3.585404 25 C 5.598255 3.473945 4.010403 6.516040 6.180357 26 C 6.159377 6.719132 8.317385 6.569566 4.720264 27 C 5.225676 5.826532 7.025383 5.365131 4.128030 28 C 7.354589 7.858930 9.422855 7.643910 5.971500 29 C 6.589081 7.108347 8.299669 6.632225 5.513670 30 C 7.537821 8.027501 9.414132 7.669845 6.301562 31 C 8.921742 9.365535 10.722733 8.981862 7.721682 32 H 1.094982 2.806175 2.643842 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190197 2.642760 34 H 2.721736 1.089870 2.897504 4.203614 3.034232 35 H 2.160695 4.172801 3.509400 1.090494 2.738304 36 H 2.170084 4.239826 2.690727 1.092343 3.443631 37 H 2.162210 4.697340 4.009987 1.092015 2.722320 38 H 3.227619 2.450271 2.685504 3.766774 3.750387 39 H 3.735663 3.917091 2.133652 3.578348 4.908649 40 H 5.159249 5.044452 3.426079 5.644761 6.480120 41 H 5.604432 5.735432 3.423563 5.339635 6.999261 42 H 4.942153 2.860752 3.752340 6.229797 5.529365 43 H 4.948824 5.364535 7.159256 5.825714 3.494257 44 H 6.457689 4.457045 4.797596 7.243227 7.037841 45 H 6.334158 6.888864 8.583800 6.863599 4.839088 46 H 4.581574 5.217805 6.174405 4.623691 3.728508 47 H 8.291674 8.766755 10.410583 8.612633 6.866392 48 H 7.060891 7.545670 8.551018 6.972868 6.151532 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634779 6.767558 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402631 4.184898 6.871059 4.129589 4.804672 22 C 6.652756 7.247256 1.368387 8.008422 8.521720 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911406 7.745876 1.475047 9.258592 9.117030 25 C 4.534746 4.152872 7.385243 5.131166 4.785225 26 C 9.126263 9.106661 2.508024 10.487704 10.473746 27 C 8.100020 7.516496 2.484482 9.396016 8.888731 28 C 10.322348 10.101151 3.778898 11.675168 11.479562 29 C 9.423557 8.688070 3.763899 10.701179 10.047573 30 C 10.454797 9.913677 4.266649 11.771450 11.286292 31 C 11.808808 11.139388 5.704548 13.109994 12.500607 32 H 2.766073 3.847356 4.314957 3.986233 4.812346 33 H 4.123163 4.470967 3.661009 5.449162 5.722547 34 H 2.941937 4.209915 4.682382 4.229709 5.209678 35 H 4.550437 3.773949 4.072071 5.566405 4.932709 36 H 3.379819 2.959407 5.335499 4.154872 3.803473 37 H 4.573622 4.590052 4.289800 5.531359 5.540832 38 H 3.962454 2.850667 4.918422 5.012226 4.164725 39 H 3.355143 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839271 2.167378 8.869556 3.400619 1.083205 42 H 3.336200 4.693516 7.096377 3.998084 5.204755 43 H 7.568380 8.282359 2.213757 8.915563 9.545268 44 H 5.408974 4.672110 8.125671 5.877826 5.187705 45 H 9.249598 9.498258 2.735426 10.614449 10.840275 46 H 7.331521 6.551552 2.673655 8.582551 7.912748 47 H 11.258270 11.134491 4.655108 12.620053 12.511606 48 H 9.762793 8.772005 4.633949 10.984693 10.096540 21 22 23 24 25 21 C 0.000000 22 C 6.838768 0.000000 23 C 4.756435 8.826551 0.000000 24 C 7.935952 2.536606 9.768553 0.000000 25 C 2.091640 7.702855 5.217597 8.163991 0.000000 26 C 9.019620 3.022338 11.072349 1.401398 9.329262 27 C 8.102202 3.766832 9.714428 1.400883 7.982243 28 C 10.096215 4.404154 12.175172 2.421992 10.203748 29 C 9.283195 4.948125 10.949271 2.422092 8.983929 30 C 10.214359 5.202874 12.118763 2.791739 10.045982 31 C 11.476830 6.616592 13.395769 4.229655 11.165110 32 H 4.769659 4.230353 4.839219 5.697246 5.924823 33 H 3.245552 3.817805 6.101950 4.694161 3.888759 34 H 2.642638 4.446207 5.187801 5.973795 4.134747 35 H 6.321488 4.870495 5.692976 4.864240 6.511055 36 H 5.984280 5.798390 4.301788 6.375712 6.461956 37 H 6.875047 4.677493 5.930376 5.330662 7.535842 38 H 3.770736 5.622563 5.056352 5.623923 3.250719 39 H 4.679954 7.217277 3.372181 7.354280 4.237083 40 H 4.581979 8.525220 2.163095 9.987339 5.830077 41 H 5.641260 9.388974 2.141594 9.781059 5.299139 42 H 1.081186 6.863196 4.882316 8.275306 3.152559 43 H 7.558626 1.079931 9.797246 2.941659 8.488982 44 H 3.136003 8.552031 5.751034 8.775860 1.080514 45 H 9.163834 2.726650 11.317423 2.162043 9.695362 46 H 7.457080 4.031382 8.803733 2.146765 7.220753 47 H 10.970482 5.067832 13.169758 3.406303 11.140344 48 H 9.612592 5.890391 11.101034 3.406751 9.088419 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722181 2.455584 2.455115 1.437916 32 H 6.805412 6.152855 8.075670 7.531881 8.391886 33 H 5.793953 4.974034 6.893699 6.218438 7.075081 34 H 7.004456 6.441793 8.237017 7.763140 8.570183 35 H 6.184702 4.663350 7.125247 5.846764 6.979259 36 H 7.651417 6.350113 8.709236 7.585758 8.679478 37 H 6.461352 5.534596 7.555039 6.775381 7.690676 38 H 6.962712 5.268634 7.825769 6.358749 7.562021 39 H 8.745070 6.945776 9.631632 8.025423 9.311112 40 H 11.158243 10.231461 12.394070 11.563460 12.578620 41 H 11.162332 9.422302 12.094421 10.502081 11.793537 42 H 9.289222 8.602845 10.445398 9.838499 10.693806 43 H 2.915832 4.304329 4.246504 5.302457 5.276727 44 H 9.947862 8.450126 10.721549 9.342897 10.443871 45 H 1.084491 3.404088 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400781 3.328659 0.000000 34 H 9.948916 2.561726 1.782501 0.000000 35 H 8.227838 3.061641 4.270741 4.700123 0.000000 36 H 9.964099 2.502124 4.748381 4.521423 1.777446 37 H 9.003275 2.487970 4.909416 4.831386 1.774742 38 H 8.742588 4.038741 2.568721 3.507329 3.451258 39 H 10.468107 4.301943 4.513874 4.670641 3.444753 40 H 13.943658 4.520844 6.127500 4.696106 6.452394 41 H 12.943717 5.786630 6.577094 6.217061 5.484001 42 H 12.002954 4.678405 3.636187 2.534511 6.707342 43 H 6.618756 5.166375 4.632619 5.208041 5.933097 44 H 11.474917 6.864973 4.778420 5.186550 7.124950 45 H 4.587305 6.825598 5.997875 7.008147 6.640109 46 H 4.600529 5.593205 4.470898 5.942158 3.822985 47 H 2.674481 8.950905 7.788113 9.076888 8.139959 48 H 2.673190 8.068388 6.704353 8.303130 6.075099 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964523 4.801580 0.000000 39 H 3.097194 4.633674 2.389006 0.000000 40 H 4.973728 6.199903 5.988068 4.955817 0.000000 41 H 4.461140 6.230687 4.723857 2.501634 4.297755 42 H 6.204828 6.991386 4.582109 5.345923 4.213257 43 H 6.842576 5.654567 6.600920 8.272234 9.366256 44 H 7.148845 8.296951 3.767701 4.597805 6.605413 45 H 7.951037 6.661116 7.482481 9.248832 11.197180 46 H 5.534227 4.945398 4.347669 5.924015 9.469616 47 H 9.689439 8.460534 8.859903 10.691184 13.301835 48 H 7.841351 7.199112 6.451497 8.004099 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127525 0.000000 43 H 10.431389 7.514547 0.000000 44 H 5.501831 4.169017 9.341473 0.000000 45 H 11.600509 9.311716 2.266644 10.393268 0.000000 46 H 8.400496 8.025041 4.774351 7.656997 4.295509 47 H 13.147522 11.272879 4.702306 11.668657 2.461120 48 H 10.446437 10.258352 6.322356 9.332925 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907171629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000792 -0.000002667 -0.000001869 2 9 0.000000571 -0.000002454 -0.000000120 3 9 -0.000000293 0.000001283 0.000000732 4 8 -0.000000118 0.000001373 0.000000714 5 7 0.000000101 -0.000001247 0.000003236 6 7 -0.000000034 0.000000180 -0.000001642 7 7 -0.000000387 0.000000215 0.000003947 8 7 -0.000000263 -0.000001679 0.000005096 9 7 -0.000000585 0.000002710 -0.000001219 10 6 -0.000000194 0.000000173 0.000000258 11 6 0.000000259 -0.000000640 -0.000001601 12 6 0.000000210 -0.000001425 0.000001581 13 6 -0.000000085 0.000000335 0.000000425 14 6 -0.000000084 0.000001071 -0.000002722 15 6 0.000000452 -0.000001427 -0.000001699 16 6 0.000000040 -0.000000847 0.000000161 17 6 -0.000000421 0.000001875 0.000000677 18 6 0.000000258 -0.000000967 -0.000001674 19 6 0.000000247 -0.000000619 0.000000409 20 6 -0.000000542 0.000002270 0.000000798 21 6 0.000000188 -0.000001907 0.000004098 22 6 0.000000731 -0.000003219 -0.000001968 23 6 -0.000000315 0.000000959 0.000000588 24 6 0.000000198 -0.000000271 -0.000001620 25 6 -0.000000099 0.000000503 0.000005332 26 6 0.000000441 -0.000001119 -0.000001981 27 6 -0.000000205 0.000001323 -0.000001275 28 6 0.000000150 -0.000000434 -0.000001778 29 6 -0.000000525 0.000002119 -0.000001068 30 6 -0.000000259 0.000001271 -0.000001473 31 6 -0.000000136 0.000002162 -0.000001350 32 1 0.000000357 -0.000001402 -0.000001853 33 1 0.000000268 -0.000001448 0.000001589 34 1 0.000000540 -0.000002543 0.000001035 35 1 -0.000000280 0.000001992 -0.000002407 36 1 -0.000000128 0.000001479 -0.000002664 37 1 0.000000093 0.000000675 -0.000004005 38 1 -0.000000520 0.000001522 0.000001879 39 1 -0.000000708 0.000002928 0.000000864 40 1 0.000000305 -0.000001599 0.000000129 41 1 -0.000000815 0.000003486 0.000001039 42 1 0.000000474 -0.000003145 0.000003444 43 1 0.000000912 -0.000003842 -0.000002101 44 1 -0.000000617 0.000001020 0.000006229 45 1 0.000000683 -0.000002339 -0.000002521 46 1 -0.000000337 0.000001947 -0.000000772 47 1 0.000000368 -0.000000992 -0.000002255 48 1 -0.000000687 0.000003360 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000086 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= 3.64D-12 DEPred=-3.64D-11 R=-9.99D-02 Trust test=-9.99D-02 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00096 0.00272 0.00301 0.00445 0.00586 Eigenvalues --- 0.00833 0.00940 0.01300 0.01487 0.01521 Eigenvalues --- 0.01597 0.01845 0.01973 0.02080 0.02105 Eigenvalues --- 0.02148 0.02152 0.02185 0.02189 0.02199 Eigenvalues --- 0.02202 0.02211 0.02223 0.02239 0.02248 Eigenvalues --- 0.02274 0.02283 0.02305 0.02310 0.02447 Eigenvalues --- 0.02503 0.02637 0.02843 0.02925 0.04086 Eigenvalues --- 0.04891 0.05166 0.05291 0.05635 0.05700 Eigenvalues --- 0.05728 0.05824 0.06716 0.07103 0.07351 Eigenvalues --- 0.07793 0.08465 0.08803 0.09249 0.12319 Eigenvalues --- 0.14236 0.15106 0.15336 0.15939 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16010 Eigenvalues --- 0.16028 0.16050 0.16104 0.16316 0.17254 Eigenvalues --- 0.17515 0.20177 0.20348 0.21345 0.22074 Eigenvalues --- 0.22510 0.22765 0.23053 0.23698 0.24052 Eigenvalues --- 0.24231 0.24386 0.24925 0.25006 0.25164 Eigenvalues --- 0.25418 0.25970 0.26538 0.26760 0.27966 Eigenvalues --- 0.28553 0.29253 0.29651 0.30900 0.31710 Eigenvalues --- 0.32559 0.33728 0.34076 0.34190 0.34562 Eigenvalues --- 0.34576 0.34645 0.34955 0.34996 0.35255 Eigenvalues --- 0.35451 0.35478 0.35547 0.35618 0.35681 Eigenvalues --- 0.35701 0.35849 0.35928 0.36224 0.36551 Eigenvalues --- 0.37076 0.39874 0.40706 0.42062 0.42689 Eigenvalues --- 0.43089 0.43568 0.44386 0.45953 0.46153 Eigenvalues --- 0.46574 0.46876 0.47299 0.47541 0.47695 Eigenvalues --- 0.48199 0.49353 0.50100 0.50684 0.52353 Eigenvalues --- 0.52890 0.53323 0.55247 0.56560 0.60637 Eigenvalues --- 0.63351 0.65845 1.30249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.63255806D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43941 0.56059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94887 0.00000 0.00000 -0.00000 0.00000 1.94887 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 0.00000 1.91130 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00622 -0.00000 -0.00001 0.00000 -0.00000 0.00621 D2 -3.13856 -0.00000 -0.00001 0.00000 -0.00001 -3.13857 D3 -0.00611 0.00000 0.00001 -0.00000 0.00000 -0.00610 D4 3.12665 0.00000 0.00001 0.00000 0.00001 3.12666 D5 -2.90087 -0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 0.00000 -0.00000 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00001 0.00001 -0.00000 -1.01976 D11 1.05771 -0.00000 -0.00001 0.00001 -0.00000 1.05771 D12 3.12697 -0.00000 -0.00001 0.00000 -0.00000 3.12697 D13 1.96673 -0.00000 -0.00002 0.00001 -0.00001 1.96672 D14 -2.23899 -0.00000 -0.00002 0.00001 -0.00001 -2.23900 D15 -0.16973 -0.00000 -0.00002 0.00001 -0.00001 -0.16974 D16 -0.01977 0.00000 -0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 -0.00000 3.12909 D18 -3.01912 0.00000 0.00001 -0.00001 0.00001 -3.01911 D19 0.12974 0.00000 0.00001 -0.00001 0.00001 0.12975 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D21 3.14051 0.00000 0.00001 -0.00000 0.00000 3.14051 D22 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00001 0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 -0.00001 0.00000 -0.00000 1.22383 D32 -3.00988 -0.00000 -0.00001 0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00001 0.00000 -0.00000 -2.99580 D34 -0.84226 -0.00000 -0.00001 0.00000 -0.00000 -0.84226 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00000 1.20721 D36 1.16423 0.00000 -0.00000 0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 -0.00000 0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 0.00000 -0.00000 0.09974 D50 1.18183 -0.00000 -0.00000 0.00000 -0.00000 1.18183 D51 -1.95863 -0.00000 -0.00000 0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86188 0.00000 -0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 0.00000 -0.00000 0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 -0.00000 -0.00000 -2.25646 D66 0.88159 -0.00000 -0.00000 0.00000 -0.00000 0.88159 D67 -0.17301 -0.00000 -0.00000 -0.00000 -0.00000 -0.17301 D68 2.96504 -0.00000 -0.00000 0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00001 -3.12671 D87 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 0.00000 -0.00003 -0.00001 -0.00004 -2.95752 D90 0.18418 -0.00000 -0.00003 -0.00001 -0.00004 0.18414 D91 0.19221 -0.00000 -0.00003 -0.00001 -0.00005 0.19216 D92 -2.94932 -0.00000 -0.00004 -0.00001 -0.00005 -2.94937 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00001 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.729528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758476 -1.549773 2.613151 2 9 0 -3.555808 -0.925778 1.739880 3 9 0 -6.938355 -0.987064 -1.492559 4 8 0 -0.783354 0.307716 -1.220970 5 7 0 -2.204886 2.004739 0.785066 6 7 0 1.569473 -1.036511 0.238542 7 7 0 -1.995516 2.742854 -0.324595 8 7 0 -3.831048 3.466085 0.764925 9 7 0 8.697606 0.778789 -1.731834 10 6 0 -1.506806 -0.179102 -0.116116 11 6 0 -0.867425 -1.537319 0.291538 12 6 0 -1.388671 0.834264 1.047755 13 6 0 -2.976218 -0.397396 -0.489827 14 6 0 -0.783725 -2.490943 -0.902959 15 6 0 0.499031 -1.348837 0.899821 16 6 0 -3.934697 -0.765128 0.452712 17 6 0 -3.419994 -0.236711 -1.803086 18 6 0 2.669531 -0.932283 1.066357 19 6 0 -5.270007 -0.969417 0.152023 20 6 0 -4.751633 -0.432632 -2.158582 21 6 0 -3.307925 2.438373 1.413221 22 6 0 2.416818 -1.173166 2.389458 23 6 0 -5.651479 -0.795726 -1.169783 24 6 0 3.974363 -0.574140 0.479066 25 6 0 -2.994500 3.608089 -0.292209 26 6 0 5.158465 -0.666064 1.222953 27 6 0 4.034985 -0.132656 -0.849050 28 6 0 6.375826 -0.316953 0.660377 29 6 0 5.247870 0.217465 -1.423057 30 6 0 6.421635 0.126962 -0.666852 31 6 0 7.682352 0.488002 -1.256634 32 1 0 -1.519062 -1.968858 1.058434 33 1 0 -0.344499 1.144783 1.133298 34 1 0 -1.720153 0.407358 1.994163 35 1 0 -0.125939 -2.073296 -1.665891 36 1 0 -1.773975 -2.651231 -1.335309 37 1 0 -0.383420 -3.454985 -0.582218 38 1 0 -1.027231 1.242329 -1.341110 39 1 0 -2.694799 0.040884 -2.558930 40 1 0 -5.980317 -1.250628 0.919215 41 1 0 -5.092957 -0.308914 -3.179134 42 1 0 -3.676110 1.985240 2.323206 43 1 0 3.096195 -1.142907 3.228374 44 1 0 -3.115931 4.364883 -1.053804 45 1 0 5.135617 -1.023966 2.246430 46 1 0 3.118278 -0.065600 -1.422803 47 1 0 7.289893 -0.391298 1.238494 48 1 0 5.291627 0.561281 -2.450370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445786 0.000000 3 F 8.741550 4.679107 0.000000 4 O 4.530782 4.239651 6.295574 0.000000 5 N 4.975738 3.365203 6.045179 2.987444 0.000000 6 N 2.561234 5.341796 8.682297 3.077810 4.877876 7 N 5.885701 4.489480 6.301436 2.864040 1.349073 8 N 7.045460 4.507190 5.880657 4.817418 2.186399 9 N 9.345100 12.849300 15.737178 9.506393 11.256202 10 C 3.802517 2.863679 5.661194 1.407507 2.463455 11 C 2.834359 3.114335 6.351533 2.387238 3.818187 12 C 3.569921 2.876329 6.369413 2.406403 1.450939 13 C 4.990429 2.363622 4.129371 2.416693 2.826757 14 C 3.953127 4.137485 6.363076 2.816669 5.008022 15 C 1.744473 4.162499 7.821066 2.981013 4.309386 16 C 5.225805 1.351358 3.585428 3.726012 3.282509 17 C 6.219878 3.611906 3.610861 2.754474 3.633059 18 C 2.534955 6.261671 9.942963 4.323410 5.697821 19 C 6.537321 2.337022 2.342722 4.862739 4.317558 20 C 7.374194 4.107457 2.352176 4.144209 4.592577 21 C 5.820719 3.389051 5.775569 4.225177 1.341384 22 C 1.715217 6.012937 10.130347 5.046712 5.833807 23 C 7.481089 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643087 11.097081 5.128709 6.702788 25 C 7.009243 5.000041 6.173351 4.079733 2.086802 26 C 4.698244 8.733454 12.402019 6.498171 7.844991 27 C 4.972984 8.059264 11.025348 4.852695 6.795204 28 C 6.073532 10.008664 13.503762 7.428562 8.890131 29 C 6.290371 9.424220 12.245807 6.035284 7.975822 30 C 6.755829 10.317460 13.431759 7.228526 8.947121 31 C 8.189495 11.716404 14.696821 8.467701 10.209139 32 H 2.789256 2.387618 6.069615 3.304503 4.041603 33 H 3.266061 3.868808 7.410724 2.536898 2.078901 34 H 3.218247 2.282880 6.428940 3.350314 2.061191 35 H 4.400735 4.967905 6.900648 2.509854 5.192262 36 H 4.818387 3.950811 5.428167 3.122462 5.134173 37 H 3.891547 4.674727 7.063039 3.837431 5.915724 38 H 5.159531 4.537278 6.319376 0.973350 2.547306 39 H 6.419168 4.489492 4.494617 2.348395 3.908842 40 H 6.954871 2.580167 2.608440 5.832431 4.986912 41 H 8.326437 5.190380 2.590350 4.773606 5.422990 42 H 5.678551 2.971325 5.834115 4.872711 2.128557 43 H 2.451321 6.819964 11.090703 6.078806 6.631659 44 H 7.964970 5.999105 6.591416 4.682891 3.127575 45 H 4.423836 8.706728 12.639707 6.987880 8.074134 46 H 4.905136 7.435449 10.099001 3.924645 6.123485 47 H 6.774301 10.870431 14.500228 8.468465 9.802929 48 H 7.116547 9.901850 12.364757 6.203314 8.291521 6 7 8 9 10 6 N 0.000000 7 N 5.225884 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962697 13.054599 0.000000 10 C 3.213164 2.969871 4.411998 10.375843 0.000000 11 C 2.488391 4.469015 5.834485 10.047299 1.555552 12 C 3.592386 2.427822 3.601622 10.462418 1.547728 13 C 4.647827 3.293972 4.151099 11.798481 1.531824 14 C 2.992648 5.403293 6.895956 10.063490 2.546876 15 C 1.296411 4.946099 6.476979 8.869557 2.534520 16 C 5.515017 4.082961 4.243982 12.912437 2.561572 17 C 5.450018 3.618409 4.524859 12.160286 2.551367 18 C 1.380677 6.099511 7.854555 6.862604 4.405373 19 C 6.840356 4.972968 4.703183 14.202090 3.854631 20 C 6.787286 4.587309 4.959271 13.510429 3.842506 21 C 6.102762 2.198893 1.322927 12.521117 3.526199 22 C 2.315838 6.493842 7.949691 7.761667 4.760345 23 C 7.360945 5.157709 5.021962 14.446150 4.320736 24 C 2.460718 6.876610 8.793724 5.387720 5.527522 25 C 6.533288 1.321987 1.355548 12.115395 4.072722 26 C 3.739941 8.074346 9.904332 4.831552 6.815869 27 C 2.842281 6.701534 8.799451 4.832192 5.590241 28 C 4.878190 8.967271 10.885889 3.509129 7.921983 29 C 4.226580 7.749248 9.887748 3.508719 6.891372 30 C 5.071182 8.820910 10.877373 2.595980 7.953436 31 C 6.475105 9.980691 12.062921 1.158064 9.283665 32 H 3.328744 4.933559 5.913547 10.941456 2.140781 33 H 3.036761 2.721238 4.204779 9.492239 2.159783 34 H 3.998575 3.302576 3.914424 11.070263 2.200621 35 H 2.752492 5.337574 7.093761 9.273279 2.810083 36 H 4.032738 5.492429 6.787053 11.026163 2.769338 37 H 3.215036 6.409246 7.848704 10.085212 3.494375 38 H 3.798853 2.054861 4.152333 9.743716 1.936767 39 H 5.212547 3.575177 4.906228 11.446200 2.725264 40 H 7.583435 5.776989 5.185610 15.052841 4.715123 41 H 7.523156 5.201522 5.603449 13.908897 4.717988 42 H 6.402573 3.226334 2.155260 13.076993 3.916702 43 H 3.358764 7.324497 8.677448 7.724790 5.770802 44 H 7.266239 2.101917 2.151048 12.364444 4.910840 45 H 4.092573 8.464760 10.136889 5.635980 7.100507 46 H 2.470128 5.936696 8.096425 5.651318 4.807464 47 H 5.842893 9.923959 11.780450 3.489069 8.902915 48 H 4.861853 7.898140 10.099466 3.487736 7.226035 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059517 0.000000 15 C 1.507560 2.889850 3.861828 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839910 4.494282 17 C 3.548893 3.660676 1.395495 3.583532 4.888894 18 C 3.671031 4.426063 5.880671 4.269965 2.216375 19 C 4.441251 4.372684 2.449622 4.853324 5.829662 20 C 4.723399 4.816133 2.436818 4.643008 6.145139 21 C 4.797953 2.527898 3.431211 6.002869 5.394392 22 C 3.914093 4.506849 6.162543 4.777030 2.434704 23 C 5.056935 5.074039 2.788912 5.161394 6.512908 24 C 4.940221 5.573970 7.020011 5.312582 3.585404 25 C 5.598253 3.473945 4.010399 6.516037 6.180357 26 C 6.159380 6.719127 8.317383 6.569574 4.720266 27 C 5.225671 5.826564 7.025389 5.365109 4.128028 28 C 7.354591 7.858930 9.422853 7.643914 5.971502 29 C 6.589077 7.108378 8.299674 6.632203 5.513668 30 C 7.537820 8.027517 9.414134 7.669836 6.301562 31 C 8.921740 9.365553 10.722735 8.981852 7.721682 32 H 1.094982 2.806173 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642763 34 H 2.721736 1.089870 2.897505 4.203613 3.034235 35 H 2.160695 4.172802 3.509396 1.090494 2.738304 36 H 2.170084 4.239826 2.690725 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722319 38 H 3.227619 2.450272 2.685503 3.766775 3.750386 39 H 3.735665 3.917090 2.133652 3.578351 4.908649 40 H 5.159248 5.044453 3.426079 5.644755 6.480121 41 H 5.604433 5.735432 3.423563 5.339635 6.999261 42 H 4.942147 2.860752 3.752328 6.229788 5.529367 43 H 4.948823 5.364544 7.159261 5.825710 3.494256 44 H 6.457687 4.457045 4.797592 7.243224 7.037841 45 H 6.334165 6.888845 8.583797 6.863621 4.839094 46 H 4.581566 5.217854 6.174416 4.623652 3.728503 47 H 8.291677 8.766747 10.410579 8.612644 6.866395 48 H 7.060885 7.545712 8.551026 6.972837 6.151528 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767557 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402622 4.184885 6.871071 4.129578 4.804658 22 C 6.652761 7.247257 1.368387 8.008427 8.521722 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911410 7.745875 1.475047 9.258594 9.117028 25 C 4.534744 4.152864 7.385250 5.131163 4.785216 26 C 9.126263 9.106657 2.508025 10.487704 10.473744 27 C 8.100028 7.516497 2.484482 9.396020 8.888730 28 C 10.322348 10.101147 3.778898 11.675168 11.479558 29 C 9.423563 8.688070 3.763899 10.701182 10.047571 30 C 10.454801 9.913674 4.266649 11.771452 11.286289 31 C 11.808812 11.139385 5.704549 13.109996 12.500603 32 H 2.766073 3.847359 4.314957 3.986233 4.812349 33 H 4.123164 4.470967 3.661019 5.449162 5.722547 34 H 2.941939 4.209915 4.682391 4.229711 5.209678 35 H 4.550431 3.773945 4.072069 5.566399 4.932703 36 H 3.379812 2.959409 5.335497 4.154864 3.803473 37 H 4.573618 4.590053 4.289795 5.531355 5.540832 38 H 3.962454 2.850665 4.918423 5.012226 4.164723 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336187 4.693501 7.096391 3.998068 5.204737 43 H 7.568386 8.282361 2.213758 8.915569 9.545271 44 H 5.408972 4.672103 8.125677 5.877824 5.187698 45 H 9.249596 9.498254 2.735427 10.614449 10.840273 46 H 7.331532 6.551556 2.673655 8.582557 7.912748 47 H 11.258269 11.134485 4.655109 12.620052 12.511601 48 H 9.762802 8.772006 4.633949 10.984698 10.096537 21 22 23 24 25 21 C 0.000000 22 C 6.838782 0.000000 23 C 4.756422 8.826555 0.000000 24 C 7.935969 2.536607 9.768553 0.000000 25 C 2.091640 7.702863 5.217592 8.164003 0.000000 26 C 9.019617 3.022336 11.072348 1.401398 9.329252 27 C 8.102246 3.766836 9.714429 1.400883 7.982287 28 C 10.096219 4.404153 12.175170 2.421992 10.203743 29 C 9.283240 4.948129 10.949270 2.422092 8.983975 30 C 10.214385 5.202876 12.118761 2.791740 10.046004 31 C 11.476858 6.616594 13.395767 4.229655 11.165135 32 H 4.769653 4.230354 4.839221 5.697246 5.924820 33 H 3.245555 3.817813 6.101950 4.694175 3.888759 34 H 2.642638 4.446217 5.187802 5.973807 4.134747 35 H 6.321482 4.870493 5.692970 4.864235 6.511051 36 H 5.984270 5.798388 4.301783 6.375708 6.461952 37 H 6.875041 4.677487 5.930374 5.330653 7.535839 38 H 3.770733 5.622564 5.056352 5.623926 3.250717 39 H 4.679942 7.217277 3.372181 7.354277 4.237074 40 H 4.581970 8.525226 2.163095 9.987343 5.830076 41 H 5.641245 9.388975 2.141594 9.781056 5.299129 42 H 1.081186 6.863213 4.882297 8.275326 3.152559 43 H 7.558645 1.079931 9.797251 2.941662 8.488995 44 H 3.136003 8.552038 5.751029 8.775871 1.080514 45 H 9.163812 2.726644 11.317423 2.162044 9.695330 46 H 7.457144 4.031387 8.803735 2.146765 7.220823 47 H 10.970475 5.067829 13.169755 3.406303 11.140326 48 H 9.612653 5.890396 11.101033 3.406751 9.088487 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805417 6.152850 8.075672 7.531877 8.391885 33 H 5.793947 4.974076 6.893700 6.218477 7.075102 34 H 7.004455 6.441824 8.237019 7.763170 8.570200 35 H 6.184711 4.663326 7.125252 5.846741 6.979251 36 H 7.651425 6.350093 8.709240 7.585738 8.679470 37 H 6.461363 5.534562 7.555044 6.775348 7.690662 38 H 6.962702 5.268657 7.825763 6.358770 7.562028 39 H 8.745065 6.945776 9.631626 8.025421 9.311108 40 H 11.158245 10.231466 12.394071 11.563465 12.578623 41 H 11.162328 9.422298 12.094416 10.502075 11.793531 42 H 9.289224 8.602888 10.445406 9.838544 10.693835 43 H 2.915827 4.304337 4.246503 5.302465 5.276732 44 H 9.947848 8.450171 10.721542 9.342944 10.443892 45 H 1.084491 3.404089 2.133904 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400802 3.328657 0.000000 34 H 9.948934 2.561724 1.782501 0.000000 35 H 8.227828 3.061641 4.270745 4.700124 0.000000 36 H 9.964090 2.502124 4.748383 4.521421 1.777446 37 H 9.003259 2.487971 4.909417 4.831386 1.774742 38 H 8.742596 4.038741 2.568722 3.507330 3.451258 39 H 10.468102 4.301947 4.513873 4.670642 3.444752 40 H 13.943661 4.520844 6.127501 4.696108 6.452387 41 H 12.943710 5.786633 6.577093 6.217061 5.483996 42 H 12.002985 4.678397 3.636191 2.534512 6.707334 43 H 6.618761 5.166375 4.632629 5.208053 5.933095 44 H 11.474941 6.864970 4.778420 5.186550 7.124946 45 H 4.587304 6.825607 5.997851 7.008132 6.640130 46 H 4.600529 5.593197 4.470962 5.942202 3.822941 47 H 2.674482 8.950910 7.788103 9.076883 8.139971 48 H 2.673190 8.068382 6.704406 8.303169 6.075066 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964526 4.801580 0.000000 39 H 3.097200 4.633677 2.389003 0.000000 40 H 4.973719 6.199898 5.988068 4.955817 0.000000 41 H 4.461141 6.230688 4.723856 2.501634 4.297755 42 H 6.204814 6.991377 4.582106 5.345909 4.213242 43 H 6.842573 5.654560 6.600923 8.272235 9.366264 44 H 7.148842 8.296948 3.767699 4.597795 6.605413 45 H 7.951057 6.661147 7.482462 9.248828 11.197181 46 H 5.534192 4.945342 4.347712 5.924018 9.469623 47 H 9.689450 8.460550 8.859889 10.691177 13.301836 48 H 7.841321 7.199065 6.451531 8.004099 11.903521 41 42 43 44 45 41 H 0.000000 42 H 6.127507 0.000000 43 H 10.431391 7.514570 0.000000 44 H 5.501821 4.169017 9.341484 0.000000 45 H 11.600508 9.311700 2.266628 10.393233 0.000000 46 H 8.400493 8.025101 4.774362 7.657069 4.295509 47 H 13.147516 11.272877 4.702301 11.668636 2.461119 48 H 10.446431 10.258411 6.322366 9.332996 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905908560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2458 957. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 -0.000003120 -0.000002002 2 9 0.000000569 -0.000002420 -0.000000056 3 9 -0.000000263 0.000001286 0.000000746 4 8 -0.000000312 0.000001379 0.000000663 5 7 0.000000198 -0.000001167 0.000003077 6 7 0.000000202 -0.000000163 -0.000001390 7 7 -0.000000391 0.000000355 0.000003864 8 7 -0.000000041 -0.000001287 0.000005256 9 7 -0.000000550 0.000002742 -0.000001196 10 6 0.000000054 0.000000044 0.000000258 11 6 0.000000311 -0.000000466 -0.000001480 12 6 0.000000253 -0.000001500 0.000001495 13 6 0.000000048 0.000000386 0.000000406 14 6 -0.000000048 0.000001045 -0.000002704 15 6 0.000000299 -0.000001128 -0.000001699 16 6 0.000000053 -0.000000912 0.000000338 17 6 -0.000000577 0.000001910 0.000000529 18 6 0.000000499 -0.000001058 -0.000001905 19 6 0.000000026 -0.000000598 0.000000224 20 6 -0.000000591 0.000002229 0.000000886 21 6 -0.000000022 -0.000001876 0.000004030 22 6 0.000000780 -0.000002752 -0.000002130 23 6 -0.000000202 0.000001008 0.000000547 24 6 0.000000105 -0.000000329 -0.000001602 25 6 -0.000000237 0.000000046 0.000005348 26 6 0.000000131 -0.000001176 -0.000002180 27 6 -0.000000232 0.000001296 -0.000000881 28 6 0.000000187 -0.000000489 -0.000001725 29 6 -0.000000681 0.000002176 -0.000001120 30 6 -0.000000314 0.000001238 -0.000001355 31 6 0.000000029 0.000002198 -0.000001500 32 1 0.000000386 -0.000001431 -0.000001883 33 1 0.000000209 -0.000001432 0.000001586 34 1 0.000000469 -0.000002590 0.000001093 35 1 -0.000000283 0.000002000 -0.000002401 36 1 -0.000000181 0.000001472 -0.000002684 37 1 0.000000095 0.000000661 -0.000004013 38 1 -0.000000473 0.000001545 0.000001909 39 1 -0.000000656 0.000002902 0.000000863 40 1 0.000000342 -0.000001586 0.000000151 41 1 -0.000000783 0.000003472 0.000001092 42 1 0.000000460 -0.000003165 0.000003537 43 1 0.000000947 -0.000003743 -0.000002045 44 1 -0.000000614 0.000001011 0.000006264 45 1 0.000000707 -0.000002433 -0.000002509 46 1 -0.000000327 0.000002013 -0.000000789 47 1 0.000000420 -0.000001040 -0.000002291 48 1 -0.000000656 0.000003446 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000095 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 82 DE= 2.09D-11 DEPred=-2.73D-11 R=-7.66D-01 Trust test=-7.66D-01 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00152 0.00256 0.00381 0.00491 0.00571 Eigenvalues --- 0.00895 0.00937 0.01272 0.01502 0.01510 Eigenvalues --- 0.01597 0.01847 0.01962 0.02075 0.02104 Eigenvalues --- 0.02149 0.02154 0.02187 0.02188 0.02198 Eigenvalues --- 0.02202 0.02212 0.02226 0.02238 0.02245 Eigenvalues --- 0.02273 0.02284 0.02306 0.02316 0.02445 Eigenvalues --- 0.02503 0.02563 0.02820 0.02922 0.04090 Eigenvalues --- 0.04867 0.05140 0.05269 0.05633 0.05684 Eigenvalues --- 0.05719 0.05848 0.06690 0.06976 0.07071 Eigenvalues --- 0.07768 0.08443 0.08736 0.09219 0.12225 Eigenvalues --- 0.13963 0.14916 0.15246 0.15939 0.15984 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16015 Eigenvalues --- 0.16031 0.16049 0.16104 0.16312 0.17247 Eigenvalues --- 0.17478 0.20166 0.20411 0.20808 0.22069 Eigenvalues --- 0.22466 0.22765 0.23043 0.23729 0.24043 Eigenvalues --- 0.24215 0.24340 0.24924 0.25004 0.25158 Eigenvalues --- 0.25406 0.25967 0.26554 0.26719 0.27956 Eigenvalues --- 0.28328 0.29270 0.29622 0.30878 0.31555 Eigenvalues --- 0.32543 0.33673 0.34081 0.34150 0.34560 Eigenvalues --- 0.34579 0.34629 0.34959 0.35019 0.35196 Eigenvalues --- 0.35456 0.35478 0.35535 0.35614 0.35659 Eigenvalues --- 0.35698 0.35847 0.35931 0.36221 0.36547 Eigenvalues --- 0.37010 0.39786 0.40675 0.42143 0.42631 Eigenvalues --- 0.42853 0.43436 0.44402 0.45842 0.46098 Eigenvalues --- 0.46536 0.46783 0.47277 0.47537 0.47675 Eigenvalues --- 0.48131 0.49314 0.49950 0.50590 0.52307 Eigenvalues --- 0.52892 0.53252 0.55230 0.56548 0.60510 Eigenvalues --- 0.63406 0.65803 1.30255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.12511765D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08474 0.91526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 -0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79212 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94887 0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 -0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A28 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 -0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00001 -0.00001 0.00620 D2 -3.13857 -0.00000 0.00000 -0.00001 -0.00001 -3.13858 D3 -0.00610 0.00000 -0.00000 0.00001 0.00001 -0.00610 D4 3.12666 0.00000 -0.00001 0.00001 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02899 -0.00000 0.00000 -0.00002 -0.00001 3.02898 D9 0.01396 -0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01976 0.00000 0.00000 -0.00001 -0.00001 -1.01977 D11 1.05771 -0.00000 0.00000 -0.00002 -0.00001 1.05770 D12 3.12697 0.00000 0.00000 -0.00001 -0.00001 3.12696 D13 1.96672 -0.00000 0.00001 -0.00004 -0.00003 1.96669 D14 -2.23900 -0.00000 0.00001 -0.00004 -0.00003 -2.23903 D15 -0.16974 -0.00000 0.00001 -0.00004 -0.00003 -0.16977 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 -0.00001 0.00002 0.00002 -3.01910 D19 0.12975 0.00000 -0.00000 0.00002 0.00002 0.12976 D20 -0.00441 0.00000 -0.00000 0.00001 0.00001 -0.00440 D21 3.14051 0.00000 -0.00000 0.00001 0.00001 3.14052 D22 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00001 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00001 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00001 0.00000 -0.00731 D29 3.13960 -0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92971 0.00000 0.00000 -0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00000 1.22382 D32 -3.00988 0.00000 0.00000 -0.00000 -0.00000 -3.00988 D33 -2.99580 0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00000 -0.84227 D35 1.20721 0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 -0.00001 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 -0.00000 1.25926 D48 -3.04299 0.00000 0.00000 -0.00001 -0.00000 -3.04299 D49 0.09974 0.00000 0.00000 -0.00001 -0.00000 0.09974 D50 1.18183 0.00000 0.00000 -0.00001 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00001 -0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00000 2.20573 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00001 0.00001 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00001 -1.28326 D65 -2.25646 0.00000 0.00000 0.00000 0.00001 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00001 0.88159 D67 -0.17301 0.00000 0.00000 0.00001 0.00001 -0.17300 D68 2.96503 0.00000 0.00000 0.00000 0.00001 2.96504 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00001 -0.00001 0.00512 D86 -3.12671 0.00000 0.00001 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95752 0.00000 0.00004 -0.00000 0.00004 -2.95748 D90 0.18414 0.00000 0.00004 -0.00000 0.00004 0.18417 D91 0.19216 0.00000 0.00004 -0.00001 0.00004 0.19220 D92 -2.94937 0.00000 0.00004 -0.00001 0.00004 -2.94933 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 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 0.000029 0.000004 NO Predicted change in Energy=-5.662535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549768 2.613159 2 9 0 -3.555805 -0.925775 1.739886 3 9 0 -6.938353 -0.987068 -1.492552 4 8 0 -0.783351 0.307714 -1.220966 5 7 0 -2.204888 2.004745 0.785057 6 7 0 1.569473 -1.036500 0.238550 7 7 0 -1.995507 2.742861 -0.324602 8 7 0 -3.831071 3.466068 0.764880 9 7 0 8.697606 0.778788 -1.731839 10 6 0 -1.506804 -0.179100 -0.116111 11 6 0 -0.867423 -1.537314 0.291549 12 6 0 -1.388672 0.834273 1.047755 13 6 0 -2.976216 -0.397395 -0.489822 14 6 0 -0.783724 -2.490944 -0.902943 15 6 0 0.499033 -1.348830 0.899831 16 6 0 -3.934695 -0.765127 0.452717 17 6 0 -3.419992 -0.236712 -1.803081 18 6 0 2.669534 -0.932281 1.066361 19 6 0 -5.270004 -0.969418 0.152029 20 6 0 -4.751632 -0.432635 -2.158577 21 6 0 -3.307946 2.438365 1.413189 22 6 0 2.416825 -1.173172 2.389461 23 6 0 -5.651477 -0.795728 -1.169776 24 6 0 3.974365 -0.574138 0.479068 25 6 0 -2.994503 3.608082 -0.292237 26 6 0 5.158474 -0.666114 1.222937 27 6 0 4.034978 -0.132605 -0.849031 28 6 0 6.375835 -0.317003 0.660359 29 6 0 5.247862 0.217518 -1.423040 30 6 0 6.421635 0.126964 -0.666853 31 6 0 7.682352 0.488003 -1.256637 32 1 0 -1.519060 -1.968849 1.058448 33 1 0 -0.344501 1.144794 1.133297 34 1 0 -1.720155 0.407372 1.994165 35 1 0 -0.125938 -2.073300 -1.665878 36 1 0 -1.773974 -2.651234 -1.335292 37 1 0 -0.383419 -3.454984 -0.582198 38 1 0 -1.027226 1.242327 -1.341110 39 1 0 -2.694799 0.040883 -2.558926 40 1 0 -5.980314 -1.250629 0.919222 41 1 0 -5.092957 -0.308918 -3.179128 42 1 0 -3.676142 1.985229 2.323168 43 1 0 3.096206 -1.142919 3.228376 44 1 0 -3.115930 4.364873 -1.053837 45 1 0 5.135633 -1.024058 2.246399 46 1 0 3.118265 -0.065510 -1.422770 47 1 0 7.289908 -0.391388 1.238461 48 1 0 5.291612 0.561373 -2.450340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445789 0.000000 3 F 8.741553 4.679107 0.000000 4 O 4.530784 4.239651 6.295575 0.000000 5 N 4.975750 3.365207 6.045174 2.987443 0.000000 6 N 2.561234 5.341792 8.682295 3.077804 4.877873 7 N 5.885708 4.489491 6.301444 2.864041 1.349073 8 N 7.045477 4.507182 5.880614 4.817404 2.186399 9 N 9.345099 12.849299 15.737176 9.506390 11.256203 10 C 3.802521 2.863678 5.661194 1.407507 2.463453 11 C 2.834360 3.114330 6.351533 2.387237 3.818186 12 C 3.569932 2.876330 6.369411 2.406403 1.450939 13 C 4.990433 2.363621 4.129371 2.416693 2.826755 14 C 3.953123 4.137478 6.363076 2.816669 5.008020 15 C 1.744472 4.162496 7.821066 2.981011 4.309388 16 C 5.225809 1.351358 3.585427 3.726013 3.282510 17 C 6.219883 3.611906 3.610861 2.754475 3.633052 18 C 2.534955 6.261670 9.942963 4.323409 5.697828 19 C 6.537324 2.337022 2.342722 4.862740 4.317558 20 C 7.374198 4.107456 2.352176 4.144210 4.592570 21 C 5.820737 3.389042 5.775532 4.225166 1.341385 22 C 1.715217 6.012941 10.130351 5.046716 5.833824 23 C 7.481093 3.588159 1.340464 4.991879 4.852113 24 C 3.980968 7.643086 11.097081 5.128707 6.702793 25 C 7.009254 5.000045 6.173339 4.079726 2.086802 26 C 4.698244 8.733460 12.402021 6.498176 7.845020 27 C 4.972982 8.059255 11.025345 4.852681 6.795178 28 C 6.073533 10.008669 13.503763 7.428567 8.890156 29 C 6.290370 9.424212 12.245803 6.035272 7.975799 30 C 6.755828 10.317459 13.431758 7.228522 8.947123 31 C 8.189494 11.716402 14.696819 8.467698 10.209140 32 H 2.789257 2.387612 6.069615 3.304502 4.041603 33 H 3.266072 3.868809 7.410722 2.536898 2.078901 34 H 3.218259 2.282882 6.428938 3.350314 2.061191 35 H 4.400732 4.967899 6.900647 2.509853 5.192260 36 H 4.818384 3.950803 5.428166 3.122463 5.134170 37 H 3.891541 4.674720 7.063039 3.837430 5.915723 38 H 5.159534 4.537280 6.319379 0.973350 2.547304 39 H 6.419173 4.489492 4.494617 2.348397 3.908835 40 H 6.954874 2.580168 2.608439 5.832432 4.986913 41 H 8.326442 5.190380 2.590350 4.773608 5.422982 42 H 5.678573 2.971304 5.834063 4.872698 2.128557 43 H 2.451321 6.819971 11.090709 6.078811 6.631681 44 H 7.964980 5.999111 6.591408 4.682883 3.127576 45 H 4.423838 8.706739 12.639709 6.987890 8.074182 46 H 4.905133 7.435433 10.098995 3.924618 6.123432 47 H 6.774302 10.870441 14.500230 8.468473 9.802968 48 H 7.116545 9.901837 12.364751 6.203296 8.291480 6 7 8 9 10 6 N 0.000000 7 N 5.225877 0.000000 8 N 7.050959 2.253729 0.000000 9 N 7.614984 10.962689 13.054609 0.000000 10 C 3.213160 2.969874 4.411984 10.375842 0.000000 11 C 2.488390 4.469017 5.834474 10.047299 1.555552 12 C 3.592385 2.427822 3.601621 10.462420 1.547728 13 C 4.647824 3.293979 4.151073 11.798480 1.531824 14 C 2.992649 5.403296 6.895937 10.063490 2.546875 15 C 1.296412 4.946099 6.476978 8.869557 2.534520 16 C 5.515014 4.082971 4.243959 12.912435 2.561572 17 C 5.450017 3.618413 4.524819 12.160284 2.551368 18 C 1.380677 6.099512 7.854567 6.862604 4.405374 19 C 6.840353 4.972979 4.703152 14.202088 3.854631 20 C 6.787284 4.587314 4.959225 13.510427 3.842506 21 C 6.102760 2.198893 1.322927 12.521129 3.526187 22 C 2.315838 6.493853 7.949718 7.761667 4.760351 23 C 7.360942 5.157717 5.021920 14.446148 4.320736 24 C 2.460718 6.876608 8.793735 5.387720 5.527522 25 C 6.533281 1.321987 1.355548 12.115394 4.072716 26 C 3.739938 8.074369 9.904376 4.831552 6.815876 27 C 2.842284 6.701498 8.799425 4.832192 5.590231 28 C 4.878188 8.967289 10.885930 3.509130 7.921990 29 C 4.226582 7.749214 9.887725 3.508719 6.891363 30 C 5.071181 8.820903 10.877383 2.595980 7.953435 31 C 6.475105 9.980683 12.062932 1.158064 9.283664 32 H 3.328745 4.933562 5.913535 10.941457 2.140781 33 H 3.036760 2.721233 4.204785 9.492242 2.159784 34 H 3.998575 3.302576 3.914425 11.070266 2.200621 35 H 2.752493 5.337575 7.093743 9.273278 2.810082 36 H 4.032738 5.492433 6.787028 11.026163 2.769337 37 H 3.215039 6.409248 7.848687 10.085212 3.494374 38 H 3.798845 2.054862 4.152321 9.743710 1.936768 39 H 5.212546 3.575178 4.906190 11.446199 2.725265 40 H 7.583432 5.777001 5.185585 15.052840 4.715123 41 H 7.523155 5.201525 5.603398 13.908895 4.717988 42 H 6.402574 3.226334 2.155261 13.077011 3.916686 43 H 3.358764 7.324512 8.677485 7.724789 5.770810 44 H 7.266230 2.101917 2.151048 12.364438 4.910835 45 H 4.092568 8.464802 10.136957 5.635981 7.100520 46 H 2.470135 5.936630 8.096365 5.651319 4.807445 47 H 5.842891 9.923991 11.780510 3.489069 8.902925 48 H 4.861856 7.898086 10.099418 3.487736 7.226021 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861828 2.489957 0.000000 16 C 3.167081 3.065025 1.393661 3.839906 4.494281 17 C 3.548895 3.660675 1.395495 3.583534 4.888896 18 C 3.671030 4.426070 5.880672 4.269962 2.216375 19 C 4.441249 4.372683 2.449622 4.853320 5.829662 20 C 4.723400 4.816130 2.436818 4.643010 6.145140 21 C 4.797943 2.527898 3.431186 6.002854 5.394393 22 C 3.914093 4.506864 6.162548 4.777025 2.434703 23 C 5.056935 5.074037 2.788912 5.161393 6.512908 24 C 4.940221 5.573975 7.020011 5.312580 3.585403 25 C 5.598248 3.473945 4.010390 6.516028 6.180356 26 C 6.159376 6.719150 8.317388 6.569558 4.720264 27 C 5.225675 5.826546 7.025382 5.365125 4.128030 28 C 7.354588 7.858949 9.422857 7.643901 5.971500 29 C 6.589080 7.108362 8.299667 6.632217 5.513670 30 C 7.537820 8.027519 9.414133 7.669835 6.301561 31 C 8.921740 9.365555 10.722733 8.981852 7.721682 32 H 1.094982 2.806173 2.643844 2.158786 2.117140 33 H 2.859317 1.092719 3.455256 4.190200 2.642766 34 H 2.721738 1.089870 2.897505 4.203614 3.034239 35 H 2.160695 4.172802 3.509394 1.090494 2.738304 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766775 3.750383 39 H 3.735668 3.917089 2.133652 3.578356 4.908652 40 H 5.159245 5.044453 3.426079 5.644751 6.480120 41 H 5.604435 5.735429 3.423563 5.339639 6.999262 42 H 4.942134 2.860751 3.752295 6.229767 5.529369 43 H 4.948823 5.364562 7.159268 5.825704 3.494256 44 H 6.457682 4.457044 4.797586 7.243216 7.037838 45 H 6.334158 6.888882 8.583805 6.863592 4.839089 46 H 4.581573 5.217815 6.174402 4.623686 3.728507 47 H 8.291673 8.766776 10.410586 8.612623 6.866392 48 H 7.060890 7.545684 8.551014 6.972860 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767558 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402599 4.184852 6.871085 4.129550 4.804620 22 C 6.652765 7.247262 1.368387 8.008431 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745875 1.475047 9.258594 9.117028 25 C 4.534741 4.152847 7.385255 5.131158 4.785198 26 C 9.126268 9.106660 2.508024 10.487707 10.473746 27 C 8.100020 7.516491 2.484482 9.396014 8.888726 28 C 10.322352 10.101149 3.778898 11.675171 11.479559 29 C 9.423557 8.688064 3.763899 10.701176 10.047566 30 C 10.454800 9.913673 4.266649 11.771450 11.286287 31 C 11.808811 11.139384 5.704549 13.109994 12.500601 32 H 2.766071 3.847362 4.314957 3.986231 4.812351 33 H 4.123164 4.470965 3.661027 5.449162 5.722545 34 H 2.941939 4.209914 4.682399 4.229710 5.209676 35 H 4.550427 3.773946 4.072066 5.566395 4.932704 36 H 3.379807 2.959412 5.335494 4.154860 3.803476 37 H 4.573614 4.590056 4.289790 5.531352 5.540835 38 H 3.962457 2.850668 4.918421 5.012230 4.164726 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839270 2.167378 8.869555 3.400619 1.083205 42 H 3.336150 4.693461 7.096409 3.998022 5.204689 43 H 7.568393 8.282368 2.213758 8.915576 9.545277 44 H 5.408972 4.672088 8.125679 5.877823 5.187682 45 H 9.249605 9.498259 2.735427 10.614455 10.840277 46 H 7.331519 6.551546 2.673654 8.582547 7.912741 47 H 11.258276 11.134490 4.655109 12.620057 12.511604 48 H 9.762791 8.771997 4.633949 10.984689 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838810 0.000000 23 C 4.756386 8.826559 0.000000 24 C 7.935982 2.536607 9.768553 0.000000 25 C 2.091641 7.702881 5.217580 8.164006 0.000000 26 C 9.019660 3.022338 11.072350 1.401398 9.329284 27 C 8.102226 3.766833 9.714424 1.400883 7.982253 28 C 10.096258 4.404155 12.175172 2.421992 10.203772 29 C 9.283222 4.948127 10.949265 2.422092 8.983943 30 C 10.214397 5.202875 12.118760 2.791739 10.046003 31 C 11.476870 6.616593 13.395765 4.229655 11.165133 32 H 4.769643 4.230354 4.839222 5.697246 5.924816 33 H 3.245563 3.817831 6.101949 4.694181 3.888760 34 H 2.642640 4.446233 5.187800 5.973813 4.134748 35 H 6.321467 4.870488 5.692968 4.864233 6.511041 36 H 5.984249 5.798383 4.301782 6.375706 6.461942 37 H 6.875027 4.677477 5.930374 5.330650 7.535831 38 H 3.770723 5.622569 5.056355 5.623922 3.250710 39 H 4.679911 7.217282 3.372181 7.354278 4.237053 40 H 4.581946 8.525230 2.163095 9.987342 5.830075 41 H 5.641205 9.388980 2.141594 9.781056 5.299107 42 H 1.081186 6.863246 4.882247 8.275344 3.152559 43 H 7.558682 1.079931 9.797257 2.941661 8.489020 44 H 3.136003 8.552054 5.751022 8.775871 1.080514 45 H 9.163877 2.726650 11.317426 2.162043 9.695386 46 H 7.457094 4.031382 8.803727 2.146765 7.220756 47 H 10.970530 5.067832 13.169759 3.406303 11.140372 48 H 9.612615 5.890392 11.101026 3.406751 9.088430 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152854 8.075670 7.531880 8.391885 33 H 5.793976 4.974053 6.893724 6.218458 7.075105 34 H 7.004478 6.441809 8.237039 7.763157 8.570204 35 H 6.184694 4.663343 7.125238 5.846756 6.979250 36 H 7.651410 6.350108 8.709227 7.585751 8.679470 37 H 6.461338 5.534586 7.555024 6.775368 7.690661 38 H 6.962713 5.268633 7.825771 6.358748 7.562022 39 H 8.745069 6.945771 9.631629 8.025416 9.311107 40 H 11.158248 10.231460 12.394074 11.563459 12.578622 41 H 11.162329 9.422295 12.094416 10.502072 11.793529 42 H 9.289272 8.602874 10.445451 9.838533 10.693852 43 H 2.915832 4.304332 4.246506 5.302460 5.276730 44 H 9.947879 8.450132 10.721568 9.342906 10.443887 45 H 1.084491 3.404088 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400805 3.328658 0.000000 34 H 9.948938 2.561725 1.782501 0.000000 35 H 8.227828 3.061641 4.270747 4.700125 0.000000 36 H 9.964090 2.502123 4.748384 4.521421 1.777446 37 H 9.003259 2.487970 4.909419 4.831388 1.774742 38 H 8.742591 4.038741 2.568719 3.507329 3.451257 39 H 10.468101 4.301950 4.513872 4.670641 3.444756 40 H 13.943660 4.520842 6.127501 4.696107 6.452383 41 H 12.943708 5.786636 6.577091 6.217059 5.483998 42 H 12.003003 4.678382 3.636201 2.534514 6.707316 43 H 6.618760 5.166375 4.632650 5.208072 5.933089 44 H 11.474936 6.864967 4.778419 5.186551 7.124936 45 H 4.587305 6.825599 5.997898 7.008170 6.640102 46 H 4.600529 5.593204 4.470913 5.942169 3.822981 47 H 2.674482 8.950905 7.788139 9.076912 8.139950 48 H 2.673191 8.068387 6.704372 8.303145 6.075092 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801579 0.000000 39 H 3.097207 4.633683 2.389005 0.000000 40 H 4.973713 6.199894 5.988072 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297754 42 H 6.204786 6.991359 4.582095 5.345874 4.213200 43 H 6.842567 5.654547 6.600931 8.272242 9.366270 44 H 7.148833 8.296941 3.767692 4.597775 6.605416 45 H 7.951030 6.661103 7.482483 9.248833 11.197188 46 H 5.534223 4.945390 4.347666 5.924009 9.469613 47 H 9.689430 8.460518 8.859905 10.691182 13.301842 48 H 7.841344 7.199101 6.451496 8.004090 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127458 0.000000 43 H 10.431397 7.514613 0.000000 44 H 5.501801 4.169017 9.341507 0.000000 45 H 11.600509 9.311771 2.266642 10.393287 0.000000 46 H 8.400488 8.025058 4.774354 7.656996 4.295509 47 H 13.147518 11.272939 4.702307 11.668680 2.461120 48 H 10.446426 10.258380 6.322359 9.332931 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911881993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2398. 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 3.22D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2465 956. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000911 -0.000003756 -0.000002131 2 9 0.000000477 -0.000002397 -0.000000043 3 9 -0.000000372 0.000001267 0.000000676 4 8 -0.000000504 0.000001512 0.000000633 5 7 -0.000000153 -0.000000998 0.000003079 6 7 0.000000123 -0.000000574 -0.000001474 7 7 -0.000000039 0.000000177 0.000004137 8 7 0.000000113 -0.000000941 0.000005698 9 7 -0.000000673 0.000002694 -0.000001142 10 6 0.000000009 -0.000000071 0.000000276 11 6 0.000000079 -0.000000147 -0.000001525 12 6 0.000000300 -0.000001276 0.000001428 13 6 -0.000000267 0.000000284 0.000000309 14 6 -0.000000015 0.000000893 -0.000002768 15 6 0.000000364 -0.000000650 -0.000001684 16 6 0.000000377 -0.000000856 0.000000076 17 6 -0.000000371 0.000001950 0.000000884 18 6 0.000000355 -0.000001334 -0.000001605 19 6 0.000000053 -0.000000592 0.000000243 20 6 -0.000000490 0.000002238 0.000000742 21 6 0.000000293 -0.000002077 0.000003628 22 6 0.000000643 -0.000002276 -0.000001883 23 6 -0.000000261 0.000000992 0.000000730 24 6 0.000000280 -0.000000382 -0.000001605 25 6 -0.000000631 -0.000000300 0.000005226 26 6 0.000000469 -0.000001054 -0.000002152 27 6 -0.000000172 0.000001400 -0.000001256 28 6 0.000000011 -0.000000353 -0.000001961 29 6 -0.000000350 0.000002031 -0.000000905 30 6 -0.000000249 0.000001265 -0.000001418 31 6 -0.000000172 0.000002164 -0.000001424 32 1 0.000000487 -0.000001450 -0.000001866 33 1 0.000000174 -0.000001442 0.000001623 34 1 0.000000445 -0.000002607 0.000001027 35 1 -0.000000290 0.000002009 -0.000002353 36 1 -0.000000167 0.000001470 -0.000002669 37 1 0.000000106 0.000000628 -0.000004038 38 1 -0.000000426 0.000001523 0.000001891 39 1 -0.000000645 0.000002919 0.000000873 40 1 0.000000352 -0.000001602 0.000000163 41 1 -0.000000834 0.000003481 0.000001041 42 1 0.000000397 -0.000003120 0.000003459 43 1 0.000000938 -0.000003641 -0.000002128 44 1 -0.000000613 0.000001068 0.000006270 45 1 0.000000643 -0.000002394 -0.000002396 46 1 -0.000000382 0.000001933 -0.000000805 47 1 0.000000362 -0.000000979 -0.000002264 48 1 -0.000000685 0.000003375 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000083 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= -4.09D-11 DEPred=-5.66D-11 R= 7.23D-01 Trust test= 7.23D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00104 0.00264 0.00341 0.00440 0.00583 Eigenvalues --- 0.00847 0.00945 0.01327 0.01493 0.01516 Eigenvalues --- 0.01595 0.01845 0.01959 0.02081 0.02105 Eigenvalues --- 0.02148 0.02152 0.02185 0.02190 0.02198 Eigenvalues --- 0.02202 0.02212 0.02224 0.02239 0.02260 Eigenvalues --- 0.02276 0.02284 0.02306 0.02312 0.02484 Eigenvalues --- 0.02507 0.02668 0.02821 0.03000 0.04091 Eigenvalues --- 0.04871 0.05166 0.05271 0.05634 0.05687 Eigenvalues --- 0.05717 0.05836 0.06713 0.07090 0.07165 Eigenvalues --- 0.07784 0.08491 0.08758 0.09212 0.12341 Eigenvalues --- 0.13948 0.14849 0.15209 0.15949 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16011 Eigenvalues --- 0.16025 0.16047 0.16104 0.16344 0.17267 Eigenvalues --- 0.17537 0.20190 0.20260 0.20697 0.22062 Eigenvalues --- 0.22449 0.22770 0.23062 0.23705 0.24110 Eigenvalues --- 0.24244 0.24428 0.24916 0.25005 0.25162 Eigenvalues --- 0.25439 0.25979 0.26571 0.26831 0.27969 Eigenvalues --- 0.28378 0.29282 0.29668 0.30772 0.31623 Eigenvalues --- 0.32483 0.33667 0.34099 0.34170 0.34560 Eigenvalues --- 0.34577 0.34623 0.34962 0.34991 0.35216 Eigenvalues --- 0.35455 0.35478 0.35549 0.35620 0.35660 Eigenvalues --- 0.35700 0.35859 0.35925 0.36226 0.36546 Eigenvalues --- 0.37137 0.39829 0.40735 0.42100 0.42649 Eigenvalues --- 0.42849 0.43445 0.44351 0.46013 0.46162 Eigenvalues --- 0.46567 0.46888 0.47350 0.47575 0.47696 Eigenvalues --- 0.48176 0.49327 0.50269 0.50654 0.52288 Eigenvalues --- 0.52890 0.53389 0.55293 0.56561 0.60504 Eigenvalues --- 0.63537 0.65851 1.30336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.43384855D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84698 0.15302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 -0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13214 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00620 0.00000 0.00000 0.00001 0.00001 0.00622 D2 -3.13858 0.00000 0.00000 0.00001 0.00001 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00001 -0.00001 -0.00611 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 -0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 -0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 -0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 -0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 0.00000 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00001 1.05770 D12 3.12696 -0.00000 0.00000 0.00000 0.00001 3.12696 D13 1.96669 0.00000 0.00000 0.00001 0.00001 1.96670 D14 -2.23903 0.00000 0.00000 0.00001 0.00001 -2.23902 D15 -0.16977 0.00000 0.00000 0.00001 0.00001 -0.16976 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 -0.00000 -0.00000 -0.00001 0.12975 D20 -0.00440 -0.00000 -0.00000 -0.00001 -0.00001 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00001 -0.00001 3.14051 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00731 -0.00000 -0.00000 -0.00001 -0.00001 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 -0.00000 0.00000 0.00000 -2.25645 D66 0.88159 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00512 0.00000 0.00000 0.00001 0.00001 0.00513 D86 -3.12670 0.00000 -0.00000 0.00000 0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00001 0.00001 3.13893 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 -0.00001 -0.00000 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00001 -0.00000 -0.00001 0.18417 D91 0.19220 -0.00000 -0.00001 0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 0.00000 -0.00000 -2.94934 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.928255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549775 2.613156 2 9 0 -3.555809 -0.925774 1.739883 3 9 0 -6.938352 -0.987067 -1.492561 4 8 0 -0.783352 0.307714 -1.220966 5 7 0 -2.204887 2.004743 0.785061 6 7 0 1.569473 -1.036509 0.238547 7 7 0 -1.995509 2.742858 -0.324599 8 7 0 -3.831058 3.466079 0.764901 9 7 0 8.697604 0.778793 -1.731838 10 6 0 -1.506805 -0.179101 -0.116112 11 6 0 -0.867424 -1.537317 0.291547 12 6 0 -1.388672 0.834269 1.047756 13 6 0 -2.976216 -0.397396 -0.489825 14 6 0 -0.783727 -2.490947 -0.902946 15 6 0 0.499033 -1.348835 0.899828 16 6 0 -3.934697 -0.765127 0.452714 17 6 0 -3.419991 -0.236714 -1.803084 18 6 0 2.669533 -0.932282 1.066359 19 6 0 -5.270006 -0.969417 0.152023 20 6 0 -4.751629 -0.432636 -2.158582 21 6 0 -3.307936 2.438371 1.413203 22 6 0 2.416822 -1.173165 2.389461 23 6 0 -5.651477 -0.795728 -1.169783 24 6 0 3.974364 -0.574139 0.479066 25 6 0 -2.994500 3.608085 -0.292225 26 6 0 5.158471 -0.666098 1.222941 27 6 0 4.034980 -0.132621 -0.849038 28 6 0 6.375831 -0.316986 0.660364 29 6 0 5.247863 0.217502 -1.423047 30 6 0 6.421634 0.126965 -0.666853 31 6 0 7.682351 0.488005 -1.256637 32 1 0 -1.519061 -1.968852 1.058446 33 1 0 -0.344500 1.144788 1.133299 34 1 0 -1.720156 0.407366 1.994165 35 1 0 -0.125941 -2.073304 -1.665881 36 1 0 -1.773977 -2.651234 -1.335295 37 1 0 -0.383424 -3.454988 -0.582201 38 1 0 -1.027228 1.242327 -1.341109 39 1 0 -2.694795 0.040881 -2.558928 40 1 0 -5.980317 -1.250627 0.919215 41 1 0 -5.092952 -0.308919 -3.179134 42 1 0 -3.676127 1.985237 2.323186 43 1 0 3.096201 -1.142904 3.228376 44 1 0 -3.115928 4.364878 -1.053823 45 1 0 5.135628 -1.024029 2.246408 46 1 0 3.118268 -0.065539 -1.422782 47 1 0 7.289902 -0.391358 1.238470 48 1 0 5.291615 0.561345 -2.450350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445794 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530785 4.239651 6.295573 0.000000 5 N 4.975749 3.365205 6.045178 2.987443 0.000000 6 N 2.561234 5.341797 8.682296 3.077808 4.877877 7 N 5.885708 4.489486 6.301442 2.864040 1.349073 8 N 7.045474 4.507186 5.880640 4.817411 2.186399 9 N 9.345099 12.849301 15.737174 9.506389 11.256200 10 C 3.802522 2.863679 5.661194 1.407507 2.463455 11 C 2.834360 3.114334 6.351533 2.387238 3.818187 12 C 3.569931 2.876330 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416692 2.826757 14 C 3.953124 4.137481 6.363073 2.816671 5.008022 15 C 1.744472 4.162501 7.821067 2.981012 4.309389 16 C 5.225812 1.351358 3.585428 3.726012 3.282511 17 C 6.219882 3.611906 3.610861 2.754474 3.633057 18 C 2.534955 6.261674 9.942963 4.323409 5.697825 19 C 6.537327 2.337022 2.342722 4.862738 4.317559 20 C 7.374198 4.107457 2.352176 4.144208 4.592575 21 C 5.820734 3.389046 5.775553 4.225171 1.341384 22 C 1.715217 6.012942 10.130350 5.046712 5.833814 23 C 7.481094 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643089 11.097080 5.128707 6.702790 25 C 7.009253 5.000042 6.173346 4.079729 2.086802 26 C 4.698244 8.733461 12.402019 6.498173 7.845009 27 C 4.972983 8.059260 11.025343 4.852684 6.795185 28 C 6.073532 10.008669 13.503761 7.428564 8.890146 29 C 6.290370 9.424216 12.245802 6.035274 7.975804 30 C 6.755828 10.317461 13.431756 7.228522 8.947120 31 C 8.189494 11.716405 14.696817 8.467698 10.209138 32 H 2.789256 2.387616 6.069617 3.304503 4.041603 33 H 3.266070 3.868808 7.410724 2.536898 2.078901 34 H 3.218259 2.282881 6.428940 3.350314 2.061191 35 H 4.400732 4.967901 6.900644 2.509857 5.192263 36 H 4.818384 3.950804 5.428162 3.122464 5.134172 37 H 3.891541 4.674722 7.063035 3.837432 5.915724 38 H 5.159535 4.537278 6.319376 0.973350 2.547304 39 H 6.419171 4.489492 4.494617 2.348394 3.908840 40 H 6.954878 2.580167 2.608440 5.832431 4.986913 41 H 8.326441 5.190380 2.590350 4.773606 5.422988 42 H 5.678569 2.971314 5.834092 4.872704 2.128557 43 H 2.451321 6.819971 11.090707 6.078805 6.631666 44 H 7.964979 5.999107 6.591414 4.682886 3.127575 45 H 4.423836 8.706739 12.639709 6.987886 8.074165 46 H 4.905135 7.435439 10.098994 3.924626 6.123448 47 H 6.774301 10.870440 14.500228 8.468469 9.802953 48 H 7.116546 9.901843 12.364749 6.203301 8.291491 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614985 10.962689 13.054600 0.000000 10 C 3.213163 2.969873 4.411992 10.375842 0.000000 11 C 2.488391 4.469017 5.834480 10.047299 1.555553 12 C 3.592388 2.427822 3.601622 10.462418 1.547728 13 C 4.647826 3.293977 4.151088 11.798479 1.531824 14 C 2.992649 5.403296 6.895947 10.063494 2.546876 15 C 1.296412 4.946100 6.476981 8.869557 2.534520 16 C 5.515016 4.082967 4.243973 12.912435 2.561572 17 C 5.450016 3.618413 4.524842 12.160281 2.551367 18 C 1.380677 6.099511 7.854561 6.862604 4.405373 19 C 6.840355 4.972975 4.703170 14.202088 3.854631 20 C 6.787284 4.587314 4.959252 13.510424 3.842505 21 C 6.102764 2.198893 1.322927 12.521121 3.526193 22 C 2.315838 6.493844 7.949703 7.761666 4.760347 23 C 7.360943 5.157715 5.021945 14.446146 4.320736 24 C 2.460718 6.876607 8.793729 5.387720 5.527522 25 C 6.533286 1.321987 1.355548 12.115390 4.072719 26 C 3.739939 8.074360 9.904358 4.831552 6.815873 27 C 2.842284 6.701508 8.799431 4.832192 5.590234 28 C 4.878188 8.967281 10.885912 3.509130 7.921987 29 C 4.226582 7.749223 9.887729 3.508719 6.891365 30 C 5.071182 8.820903 10.877375 2.595980 7.953435 31 C 6.475106 9.980683 12.062923 1.158064 9.283664 32 H 3.328744 4.933561 5.913541 10.941457 2.140781 33 H 3.036764 2.721236 4.204782 9.492240 2.159783 34 H 3.998579 3.302576 3.914425 11.070266 2.200621 35 H 2.752493 5.337577 7.093754 9.273282 2.810083 36 H 4.032738 5.492432 6.787041 11.026167 2.769337 37 H 3.215039 6.409249 7.848696 10.085219 3.494375 38 H 3.798850 2.054861 4.152326 9.743711 1.936768 39 H 5.212544 3.575179 4.906212 11.446194 2.725264 40 H 7.583435 5.776996 5.185600 15.052840 4.715123 41 H 7.523154 5.201526 5.603428 13.908890 4.717988 42 H 6.402577 3.226334 2.155260 13.077001 3.916694 43 H 3.358764 7.324499 8.677462 7.724788 5.770804 44 H 7.266236 2.101917 2.151048 12.364435 4.910837 45 H 4.092569 8.464787 10.136932 5.635981 7.100515 46 H 2.470134 5.936650 8.096382 5.651319 4.807450 47 H 5.842891 9.923979 11.780485 3.489070 8.902921 48 H 4.861856 7.898101 10.099430 3.487736 7.226025 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167083 3.065026 1.393661 3.839906 4.494284 17 C 3.548893 3.660676 1.395495 3.583532 4.888895 18 C 3.671031 4.426068 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853319 5.829663 20 C 4.723399 4.816132 2.436818 4.643007 6.145140 21 C 4.797948 2.527898 3.431199 6.002861 5.394394 22 C 3.914093 4.506856 6.162545 4.777029 2.434704 23 C 5.056935 5.074039 2.788912 5.161391 6.512909 24 C 4.940221 5.573973 7.020011 5.312583 3.585404 25 C 5.598251 3.473945 4.010395 6.516033 6.180357 26 C 6.159377 6.719142 8.317385 6.569565 4.720264 27 C 5.225674 5.826552 7.025383 5.365123 4.128030 28 C 7.354589 7.858942 9.422855 7.643907 5.971500 29 C 6.589079 7.108367 8.299668 6.632216 5.513670 30 C 7.537820 8.027518 9.414132 7.669839 6.301562 31 C 8.921741 9.365553 10.722732 8.981856 7.721683 32 H 1.094982 2.806172 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897505 4.203614 3.034240 35 H 2.160695 4.172804 3.509393 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227619 2.450271 2.685504 3.766777 3.750385 39 H 3.735666 3.917089 2.133652 3.578352 4.908649 40 H 5.159247 5.044454 3.426079 5.644750 6.480123 41 H 5.604433 5.735431 3.423563 5.339634 6.999261 42 H 4.942141 2.860751 3.752312 6.229777 5.529371 43 H 4.948824 5.364551 7.159263 5.825709 3.494256 44 H 6.457685 4.457045 4.797590 7.243221 7.037840 45 H 6.334160 6.888870 8.583802 6.863603 4.839090 46 H 4.581572 5.217827 6.174405 4.623678 3.728506 47 H 8.291674 8.766766 10.410583 8.612632 6.866393 48 H 7.060889 7.545693 8.551016 6.972857 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767556 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402612 4.184870 6.871079 4.129565 4.804641 22 C 6.652765 7.247258 1.368387 8.008431 8.521723 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911410 7.745872 1.475047 9.258594 9.117026 25 C 4.534743 4.152857 7.385252 5.131161 4.785208 26 C 9.126268 9.106657 2.508024 10.487707 10.473743 27 C 8.100023 7.516490 2.484482 9.396015 8.888724 28 C 10.322352 10.101146 3.778898 11.675170 11.479556 29 C 9.423558 8.688063 3.763899 10.701177 10.047564 30 C 10.454800 9.913670 4.266649 11.771450 11.286284 31 C 11.808811 11.139381 5.704549 13.109994 12.500598 32 H 2.766074 3.847362 4.314957 3.986234 4.812352 33 H 4.123164 4.470966 3.661024 5.449162 5.722546 34 H 2.941939 4.209914 4.682398 4.229711 5.209678 35 H 4.550428 3.773944 4.072068 5.566394 4.932701 36 H 3.379806 2.959408 5.335496 4.154858 3.803471 37 H 4.573614 4.590053 4.289795 5.531350 5.540831 38 H 3.962454 2.850665 4.918421 5.012227 4.164724 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336169 4.693482 7.096403 3.998046 5.204715 43 H 7.568391 8.282363 2.213758 8.915574 9.545273 44 H 5.408973 4.672097 8.125677 5.877824 5.187692 45 H 9.249603 9.498255 2.735426 10.614454 10.840274 46 H 7.331523 6.551546 2.673655 8.582549 7.912739 47 H 11.258275 11.134486 4.655109 12.620056 12.511600 48 H 9.762794 8.771997 4.633949 10.984690 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838795 0.000000 23 C 4.756406 8.826558 0.000000 24 C 7.935976 2.536607 9.768552 0.000000 25 C 2.091640 7.702869 5.217587 8.164003 0.000000 26 C 9.019643 3.022337 11.072348 1.401398 9.329271 27 C 8.102230 3.766834 9.714424 1.400883 7.982262 28 C 10.096242 4.404154 12.175170 2.421992 10.203760 29 C 9.283225 4.948127 10.949265 2.422092 8.983950 30 C 10.214389 5.202875 12.118758 2.791739 10.046000 31 C 11.476862 6.616593 13.395763 4.229655 11.165130 32 H 4.769648 4.230354 4.839224 5.697246 5.924818 33 H 3.245559 3.817820 6.101950 4.694179 3.888760 34 H 2.642639 4.446226 5.187802 5.973812 4.134747 35 H 6.321476 4.870492 5.692966 4.864236 6.511048 36 H 5.984258 5.798387 4.301779 6.375708 6.461947 37 H 6.875034 4.677485 5.930371 5.330656 7.535835 38 H 3.770727 5.622564 5.056352 5.623922 3.250712 39 H 4.679927 7.217277 3.372181 7.354273 4.237064 40 H 4.581959 8.525231 2.163095 9.987344 5.830075 41 H 5.641227 9.388976 2.141594 9.781052 5.299120 42 H 1.081186 6.863230 4.882274 8.275336 3.152559 43 H 7.558661 1.079931 9.797255 2.941661 8.489003 44 H 3.136003 8.552043 5.751027 8.775868 1.080514 45 H 9.163853 2.726648 11.317425 2.162044 9.695366 46 H 7.457109 4.031383 8.803727 2.146765 7.220776 47 H 10.970509 5.067831 13.169757 3.406303 11.140354 48 H 9.612624 5.890393 11.101025 3.406752 9.088445 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400249 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531880 8.391885 33 H 5.793965 4.974061 6.893715 6.218464 7.075103 34 H 7.004471 6.441815 8.237033 7.763162 8.570203 35 H 6.184701 4.663340 7.125245 5.846754 6.979253 36 H 7.651417 6.350106 8.709234 7.585750 8.679473 37 H 6.461350 5.534583 7.555035 6.775367 7.690667 38 H 6.962708 5.268639 7.825767 6.358754 7.562023 39 H 8.745064 6.945768 9.631623 8.025413 9.311103 40 H 11.158249 10.231462 12.394075 11.563461 12.578623 41 H 11.162326 9.422291 12.094412 10.502068 11.793525 42 H 9.289254 8.602877 10.445433 9.838534 10.693843 43 H 2.915831 4.304333 4.246504 5.302461 5.276730 44 H 9.947866 8.450142 10.721556 9.342914 10.443885 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400803 3.328656 0.000000 34 H 9.948937 2.561723 1.782501 0.000000 35 H 8.227831 3.061641 4.270748 4.700126 0.000000 36 H 9.964093 2.502124 4.748384 4.521420 1.777446 37 H 9.003265 2.487970 4.909419 4.831387 1.774742 38 H 8.742591 4.038741 2.568721 3.507330 3.451261 39 H 10.468097 4.301949 4.513872 4.670641 3.444753 40 H 13.943660 4.520845 6.127502 4.696108 6.452382 41 H 12.943703 5.786636 6.577092 6.217061 5.483994 42 H 12.002994 4.678389 3.636196 2.534513 6.707326 43 H 6.618759 5.166375 4.632635 5.208062 5.933093 44 H 11.474933 6.864969 4.778419 5.186551 7.124943 45 H 4.587305 6.825601 5.997881 7.008159 6.640112 46 H 4.600529 5.593202 4.470929 5.942181 3.822971 47 H 2.674482 8.950906 7.788126 9.076904 8.139959 48 H 2.673191 8.068386 6.704383 8.303153 6.075087 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801582 0.000000 39 H 3.097203 4.633679 2.389003 0.000000 40 H 4.973712 6.199893 5.988069 4.955817 0.000000 41 H 4.461141 6.230688 4.723856 2.501634 4.297755 42 H 6.204798 6.991367 4.582100 5.345892 4.213222 43 H 6.842572 5.654558 6.600923 8.272235 9.366270 44 H 7.148838 8.296945 3.767695 4.597787 6.605414 45 H 7.951040 6.661120 7.482475 9.248827 11.197188 46 H 5.534215 4.945380 4.347680 5.924007 9.469616 47 H 9.689439 8.460532 8.859899 10.691176 13.301841 48 H 7.841340 7.199096 6.451506 8.004088 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127485 0.000000 43 H 10.431393 7.514590 0.000000 44 H 5.501813 4.169017 9.341490 0.000000 45 H 11.600506 9.311745 2.266639 10.393267 0.000000 46 H 8.400485 8.025071 4.774355 7.657017 4.295509 47 H 13.147513 11.272915 4.702305 11.668662 2.461120 48 H 10.446422 10.258388 6.322360 9.332948 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907037986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 392. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3439 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 392. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000645 -0.000002702 -0.000001925 2 9 0.000000537 -0.000002435 -0.000000106 3 9 -0.000000330 0.000001282 0.000000714 4 8 -0.000000272 0.000001352 0.000000679 5 7 0.000000002 -0.000001191 0.000003095 6 7 0.000000055 0.000000079 -0.000001502 7 7 -0.000000401 0.000000234 0.000003909 8 7 -0.000000289 -0.000001575 0.000005036 9 7 -0.000000466 0.000002747 -0.000001235 10 6 0.000000041 0.000000004 0.000000301 11 6 0.000000212 -0.000000456 -0.000001520 12 6 0.000000280 -0.000001453 0.000001509 13 6 -0.000000122 0.000000364 0.000000461 14 6 -0.000000070 0.000001027 -0.000002726 15 6 0.000000409 -0.000001391 -0.000001790 16 6 0.000000196 -0.000000854 0.000000263 17 6 -0.000000512 0.000001928 0.000000634 18 6 0.000000352 -0.000000925 -0.000001731 19 6 0.000000032 -0.000000616 0.000000221 20 6 -0.000000543 0.000002268 0.000000832 21 6 0.000000320 -0.000001904 0.000004167 22 6 0.000000792 -0.000003187 -0.000002020 23 6 -0.000000187 0.000000970 0.000000642 24 6 0.000000118 -0.000000279 -0.000001657 25 6 -0.000000077 0.000000400 0.000005437 26 6 0.000000356 -0.000001156 -0.000002072 27 6 -0.000000211 0.000001328 -0.000001080 28 6 0.000000241 -0.000000325 -0.000002103 29 6 -0.000000281 0.000002136 -0.000000930 30 6 -0.000000082 0.000001289 -0.000001432 31 6 -0.000000601 0.000002035 -0.000001225 32 1 0.000000376 -0.000001419 -0.000001888 33 1 0.000000218 -0.000001425 0.000001610 34 1 0.000000476 -0.000002620 0.000001053 35 1 -0.000000273 0.000002012 -0.000002417 36 1 -0.000000145 0.000001463 -0.000002676 37 1 0.000000112 0.000000673 -0.000004016 38 1 -0.000000436 0.000001560 0.000001898 39 1 -0.000000684 0.000002895 0.000000865 40 1 0.000000351 -0.000001598 0.000000152 41 1 -0.000000804 0.000003484 0.000001079 42 1 0.000000418 -0.000003172 0.000003488 43 1 0.000000951 -0.000003799 -0.000002101 44 1 -0.000000624 0.000001017 0.000006243 45 1 0.000000665 -0.000002413 -0.000002497 46 1 -0.000000383 0.000001981 -0.000000780 47 1 0.000000337 -0.000001022 -0.000002293 48 1 -0.000000701 0.000003389 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000001726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000095 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= 8.19D-12 DEPred=-1.93D-11 R=-4.25D-01 Trust test=-4.25D-01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00146 0.00226 0.00279 0.00460 0.00597 Eigenvalues --- 0.00853 0.00937 0.01269 0.01498 0.01516 Eigenvalues --- 0.01608 0.01844 0.01986 0.02082 0.02106 Eigenvalues --- 0.02148 0.02153 0.02188 0.02191 0.02199 Eigenvalues --- 0.02203 0.02213 0.02223 0.02239 0.02259 Eigenvalues --- 0.02275 0.02285 0.02304 0.02310 0.02471 Eigenvalues --- 0.02505 0.02809 0.02906 0.03106 0.04090 Eigenvalues --- 0.04889 0.05176 0.05286 0.05633 0.05692 Eigenvalues --- 0.05719 0.05854 0.06693 0.07045 0.07253 Eigenvalues --- 0.07804 0.08444 0.08774 0.09231 0.12302 Eigenvalues --- 0.14042 0.15026 0.15364 0.15940 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16011 Eigenvalues --- 0.16036 0.16047 0.16105 0.16319 0.17288 Eigenvalues --- 0.17503 0.20210 0.20429 0.21029 0.22064 Eigenvalues --- 0.22472 0.22769 0.23056 0.23712 0.24061 Eigenvalues --- 0.24228 0.24399 0.24918 0.25004 0.25202 Eigenvalues --- 0.25424 0.25973 0.26545 0.26744 0.27923 Eigenvalues --- 0.28434 0.29250 0.29691 0.30879 0.31635 Eigenvalues --- 0.32540 0.33715 0.34081 0.34183 0.34558 Eigenvalues --- 0.34576 0.34625 0.34963 0.35008 0.35244 Eigenvalues --- 0.35450 0.35478 0.35536 0.35612 0.35662 Eigenvalues --- 0.35698 0.35851 0.35928 0.36229 0.36542 Eigenvalues --- 0.37049 0.39680 0.40680 0.42091 0.42635 Eigenvalues --- 0.42972 0.43447 0.44417 0.45878 0.46127 Eigenvalues --- 0.46571 0.46843 0.47278 0.47548 0.47695 Eigenvalues --- 0.48156 0.49328 0.50010 0.50592 0.52297 Eigenvalues --- 0.52896 0.53293 0.55284 0.56563 0.60518 Eigenvalues --- 0.63489 0.65775 1.30257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.97857880D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34987 0.65013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94888 0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00622 -0.00000 -0.00001 0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00001 0.00000 -0.00000 -3.13857 D3 -0.00611 0.00000 0.00001 -0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 0.00000 -0.00000 3.02898 D9 0.01396 0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00000 -0.00000 -1.01976 D11 1.05770 -0.00000 -0.00000 0.00000 -0.00000 1.05770 D12 3.12696 0.00000 -0.00000 0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00001 0.00000 -0.00001 1.96670 D14 -2.23902 -0.00000 -0.00001 0.00000 -0.00001 -2.23902 D15 -0.16976 -0.00000 -0.00001 0.00000 -0.00000 -0.16976 D16 -0.01977 0.00000 0.00000 -0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00001 -0.00000 0.00000 -3.01910 D19 0.12975 -0.00000 0.00000 -0.00000 0.00000 0.12976 D20 -0.00441 0.00000 0.00001 -0.00000 0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 -0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 -0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 -0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 0.00000 2.96504 D69 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00001 0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00001 0.00000 0.00001 -2.95748 D90 0.18417 0.00000 0.00001 0.00000 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00000 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00000 0.00001 -2.94933 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.732300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549771 2.613159 2 9 0 -3.555809 -0.925778 1.739883 3 9 0 -6.938350 -0.987071 -1.492562 4 8 0 -0.783351 0.307715 -1.220964 5 7 0 -2.204891 2.004745 0.785060 6 7 0 1.569474 -1.036504 0.238550 7 7 0 -1.995508 2.742861 -0.324599 8 7 0 -3.831066 3.466075 0.764890 9 7 0 8.697606 0.778786 -1.731843 10 6 0 -1.506805 -0.179100 -0.116110 11 6 0 -0.867423 -1.537314 0.291551 12 6 0 -1.388676 0.834271 1.047758 13 6 0 -2.976216 -0.397397 -0.489824 14 6 0 -0.783726 -2.490945 -0.902940 15 6 0 0.499034 -1.348830 0.899831 16 6 0 -3.934697 -0.765130 0.452714 17 6 0 -3.419990 -0.236712 -1.803083 18 6 0 2.669534 -0.932280 1.066361 19 6 0 -5.270005 -0.969421 0.152023 20 6 0 -4.751628 -0.432636 -2.158582 21 6 0 -3.307945 2.438369 1.413194 22 6 0 2.416825 -1.173165 2.389462 23 6 0 -5.651476 -0.795731 -1.169783 24 6 0 3.974365 -0.574138 0.479067 25 6 0 -2.994501 3.608086 -0.292231 26 6 0 5.158474 -0.666110 1.222936 27 6 0 4.034979 -0.132608 -0.849034 28 6 0 6.375835 -0.317000 0.660358 29 6 0 5.247862 0.217513 -1.423044 30 6 0 6.421635 0.126962 -0.666855 31 6 0 7.682352 0.488001 -1.256640 32 1 0 -1.519059 -1.968848 1.058451 33 1 0 -0.344504 1.144792 1.133304 34 1 0 -1.720162 0.407369 1.994166 35 1 0 -0.125941 -2.073303 -1.665876 36 1 0 -1.773977 -2.651235 -1.335288 37 1 0 -0.383421 -3.454986 -0.582194 38 1 0 -1.027226 1.242329 -1.341106 39 1 0 -2.694795 0.040884 -2.558926 40 1 0 -5.980316 -1.250633 0.919214 41 1 0 -5.092951 -0.308918 -3.179133 42 1 0 -3.676141 1.985233 2.323174 43 1 0 3.096206 -1.142906 3.228376 44 1 0 -3.115926 4.364879 -1.053829 45 1 0 5.135633 -1.024051 2.246400 46 1 0 3.118265 -0.065516 -1.422774 47 1 0 7.289907 -0.391382 1.238460 48 1 0 5.291612 0.561365 -2.450344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530785 4.239651 6.295574 0.000000 5 N 4.975752 3.365209 6.045177 2.987442 0.000000 6 N 2.561234 5.341796 8.682295 3.077806 4.877878 7 N 5.885709 4.489492 6.301446 2.864041 1.349073 8 N 7.045479 4.507189 5.880631 4.817408 2.186399 9 N 9.345099 12.849303 15.737173 9.506390 11.256207 10 C 3.802523 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387238 3.818187 12 C 3.569934 2.876331 6.369411 2.406403 1.450939 13 C 4.990436 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137476 6.363072 2.816672 5.008022 15 C 1.744472 4.162500 7.821067 2.981011 4.309390 16 C 5.225813 1.351358 3.585428 3.726013 3.282512 17 C 6.219884 3.611906 3.610862 2.754474 3.633054 18 C 2.534955 6.261675 9.942964 4.323409 5.697829 19 C 6.537329 2.337022 2.342722 4.862739 4.317560 20 C 7.374200 4.107457 2.352177 4.144209 4.592572 21 C 5.820740 3.389048 5.775544 4.225168 1.341384 22 C 1.715217 6.012945 10.130353 5.046713 5.833821 23 C 7.481097 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643090 11.097080 5.128707 6.702795 25 C 7.009256 5.000048 6.173347 4.079727 2.086802 26 C 4.698244 8.733464 12.402020 6.498175 7.845020 27 C 4.972982 8.059260 11.025343 4.852682 6.795183 28 C 6.073532 10.008673 13.503762 7.428566 8.890157 29 C 6.290370 9.424216 12.245801 6.035272 7.975804 30 C 6.755828 10.317463 13.431756 7.228522 8.947126 31 C 8.189494 11.716407 14.696817 8.467698 10.209144 32 H 2.789255 2.387613 6.069618 3.304503 4.041602 33 H 3.266071 3.868808 7.410723 2.536900 2.078901 34 H 3.218265 2.282881 6.428937 3.350314 2.061191 35 H 4.400732 4.967897 6.900641 2.509857 5.192262 36 H 4.818383 3.950798 5.428161 3.122466 5.134171 37 H 3.891539 4.674717 7.063035 3.837433 5.915724 38 H 5.159534 4.537280 6.319379 0.973350 2.547303 39 H 6.419173 4.489492 4.494617 2.348395 3.908835 40 H 6.954880 2.580167 2.608440 5.832431 4.986915 41 H 8.326443 5.190380 2.590350 4.773606 5.422984 42 H 5.678577 2.971312 5.834076 4.872701 2.128557 43 H 2.451321 6.819975 11.090710 6.078807 6.631676 44 H 7.964981 5.999114 6.591417 4.682885 3.127576 45 H 4.423837 8.706743 12.639710 6.987889 8.074181 46 H 4.905134 7.435437 10.098993 3.924620 6.123438 47 H 6.774302 10.870445 14.500229 8.468472 9.802968 48 H 7.116546 9.901842 12.364748 6.203298 8.291486 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962691 13.054609 0.000000 10 C 3.213163 2.969874 4.411990 10.375843 0.000000 11 C 2.488391 4.469017 5.834478 10.047299 1.555552 12 C 3.592390 2.427822 3.601622 10.462424 1.547728 13 C 4.647825 3.293980 4.151083 11.798480 1.531824 14 C 2.992649 5.403297 6.895943 10.063492 2.546876 15 C 1.296412 4.946100 6.476981 8.869557 2.534520 16 C 5.515016 4.082973 4.243971 12.912437 2.561572 17 C 5.450016 3.618414 4.524832 12.160281 2.551367 18 C 1.380677 6.099512 7.854567 6.862604 4.405375 19 C 6.840355 4.972980 4.703167 14.202089 3.854631 20 C 6.787284 4.587316 4.959240 13.510423 3.842506 21 C 6.102765 2.198893 1.322927 12.521131 3.526190 22 C 2.315838 6.493848 7.949712 7.761666 4.760350 23 C 7.360943 5.157719 5.021936 14.446146 4.320736 24 C 2.460718 6.876608 8.793735 5.387720 5.527523 25 C 6.533284 1.321987 1.355548 12.115394 4.072718 26 C 3.739938 8.074368 9.904373 4.831552 6.815876 27 C 2.842284 6.701502 8.799428 4.832192 5.590233 28 C 4.878188 8.967288 10.885927 3.509130 7.921990 29 C 4.226582 7.749218 9.887727 3.508719 6.891365 30 C 5.071181 8.820904 10.877382 2.595980 7.953436 31 C 6.475105 9.980685 12.062931 1.158064 9.283665 32 H 3.328744 4.933562 5.913539 10.941456 2.140781 33 H 3.036766 2.721235 4.204783 9.492248 2.159784 34 H 3.998582 3.302576 3.914425 11.070274 2.200621 35 H 2.752494 5.337578 7.093750 9.273281 2.810083 36 H 4.032739 5.492435 6.787036 11.026166 2.769338 37 H 3.215039 6.409250 7.848693 10.085215 3.494375 38 H 3.798847 2.054861 4.152323 9.743711 1.936768 39 H 5.212544 3.575178 4.906200 11.446194 2.725264 40 H 7.583434 5.777003 5.185598 15.052841 4.715123 41 H 7.523154 5.201527 5.603414 13.908889 4.717988 42 H 6.402580 3.226334 2.155260 13.077014 3.916690 43 H 3.358764 7.324504 8.677475 7.724788 5.770807 44 H 7.266233 2.101917 2.151048 12.364437 4.910838 45 H 4.092568 8.464799 10.136952 5.635981 7.100519 46 H 2.470136 5.936636 8.096371 5.651319 4.807447 47 H 5.842890 9.923990 11.780505 3.489069 8.902925 48 H 4.861857 7.898091 10.099422 3.487736 7.226023 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889855 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839903 4.494283 17 C 3.548895 3.660674 1.395495 3.583533 4.888895 18 C 3.671031 4.426072 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853316 5.829664 20 C 4.723400 4.816131 2.436818 4.643007 6.145140 21 C 4.797946 2.527898 3.431193 6.002858 5.394395 22 C 3.914093 4.506862 6.162548 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161389 6.512909 24 C 4.940221 5.573978 7.020011 5.312582 3.585404 25 C 5.598250 3.473945 4.010395 6.516032 6.180357 26 C 6.159377 6.719152 8.317388 6.569560 4.720264 27 C 5.225675 5.826551 7.025382 5.365126 4.128030 28 C 7.354589 7.858952 9.422857 7.643903 5.971500 29 C 6.589080 7.108368 8.299667 6.632218 5.513670 30 C 7.537820 8.027524 9.414132 7.669837 6.301561 31 C 8.921741 9.365559 10.722733 8.981854 7.721682 32 H 1.094982 2.806171 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642767 34 H 2.721737 1.089870 2.897503 4.203613 3.034243 35 H 2.160695 4.172804 3.509391 1.090494 2.738304 36 H 2.170084 4.239825 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227619 2.450271 2.685506 3.766778 3.750383 39 H 3.735668 3.917088 2.133652 3.578356 4.908650 40 H 5.159246 5.044453 3.426079 5.644746 6.480123 41 H 5.604435 5.735429 3.423563 5.339636 6.999262 42 H 4.942138 2.860751 3.752303 6.229771 5.529373 43 H 4.948824 5.364559 7.159267 5.825707 3.494257 44 H 6.457685 4.457045 4.797592 7.243221 7.037840 45 H 6.334158 6.888883 8.583805 6.863595 4.839089 46 H 4.581574 5.217822 6.174402 4.623686 3.728507 47 H 8.291673 8.766778 10.410585 8.612626 6.866392 48 H 7.060890 7.545690 8.551015 6.972862 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402608 4.184860 6.871086 4.129560 4.804630 22 C 6.652767 7.247261 1.368387 8.008433 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745873 1.475047 9.258595 9.117026 25 C 4.534746 4.152853 7.385255 5.131165 4.785206 26 C 9.126270 9.106658 2.508024 10.487709 10.473744 27 C 8.100022 7.516489 2.484482 9.396015 8.888723 28 C 10.322354 10.101147 3.778898 11.675172 11.479556 29 C 9.423558 8.688062 3.763899 10.701177 10.047563 30 C 10.454801 9.913670 4.266649 11.771451 11.286284 31 C 11.808812 11.139381 5.704548 13.109995 12.500597 32 H 2.766073 3.847364 4.314957 3.986234 4.812354 33 H 4.123164 4.470966 3.661029 5.449162 5.722546 34 H 2.941937 4.209912 4.682405 4.229708 5.209675 35 H 4.550424 3.773943 4.072068 5.566391 4.932700 36 H 3.379801 2.959411 5.335496 4.154854 3.803473 37 H 4.573611 4.590055 4.289792 5.531348 5.540833 38 H 3.962457 2.850667 4.918420 5.012229 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336160 4.693469 7.096412 3.998034 5.204699 43 H 7.568395 8.282365 2.213758 8.915578 9.545276 44 H 5.408978 4.672095 8.125678 5.877830 5.187691 45 H 9.249607 9.498258 2.735426 10.614457 10.840275 46 H 7.331520 6.551544 2.673655 8.582547 7.912737 47 H 11.258278 11.134487 4.655109 12.620058 12.511601 48 H 9.762792 8.771995 4.633949 10.984689 10.096526 21 22 23 24 25 21 C 0.000000 22 C 6.838806 0.000000 23 C 4.756397 8.826560 0.000000 24 C 7.935983 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217587 8.164006 0.000000 26 C 9.019659 3.022338 11.072350 1.401398 9.329281 27 C 8.102230 3.766833 9.714423 1.400883 7.982256 28 C 10.096257 4.404154 12.175171 2.421992 10.203769 29 C 9.283226 4.948127 10.949264 2.422092 8.983945 30 C 10.214398 5.202875 12.118758 2.791739 10.046003 31 C 11.476872 6.616593 13.395763 4.229655 11.165134 32 H 4.769645 4.230353 4.839225 5.697246 5.924818 33 H 3.245560 3.817826 6.101949 4.694185 3.888759 34 H 2.642639 4.446235 5.187799 5.973819 4.134747 35 H 6.321472 4.870491 5.692963 4.864236 6.511046 36 H 5.984253 5.798385 4.301777 6.375707 6.461946 37 H 6.875031 4.677481 5.930371 5.330653 7.535834 38 H 3.770724 5.622565 5.056355 5.623922 3.250710 39 H 4.679917 7.217279 3.372181 7.354274 4.237058 40 H 4.581956 8.525234 2.163095 9.987344 5.830081 41 H 5.641215 9.388978 2.141594 9.781053 5.299115 42 H 1.081186 6.863243 4.882259 8.275346 3.152559 43 H 7.558675 1.079931 9.797258 2.941660 8.489011 44 H 3.136003 8.552047 5.751030 8.775869 1.080514 45 H 9.163874 2.726650 11.317427 2.162043 9.695381 46 H 7.457100 4.031383 8.803725 2.146765 7.220761 47 H 10.970529 5.067832 13.169758 3.406303 11.140369 48 H 9.612620 5.890392 11.101024 3.406751 9.088434 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805412 6.152854 8.075669 7.531880 8.391885 33 H 5.793977 4.974061 6.893726 6.218466 7.075110 34 H 7.004483 6.441817 8.237045 7.763165 8.570211 35 H 6.184697 4.663345 7.125241 5.846758 6.979252 36 H 7.651412 6.350109 8.709230 7.585753 8.679472 37 H 6.461341 5.534587 7.555027 6.775369 7.690664 38 H 6.962711 5.268634 7.825770 6.358750 7.562023 39 H 8.745065 6.945767 9.631624 8.025411 9.311102 40 H 11.158251 10.231462 12.394076 11.563460 12.578623 41 H 11.162326 9.422290 12.094412 10.502067 11.793525 42 H 9.289272 8.602879 10.445451 9.838538 10.693855 43 H 2.915832 4.304332 4.246505 5.302460 5.276730 44 H 9.947875 8.450134 10.721564 9.342907 10.443886 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400811 3.328654 0.000000 34 H 9.948945 2.561721 1.782501 0.000000 35 H 8.227831 3.061641 4.270751 4.700126 0.000000 36 H 9.964092 2.502123 4.748385 4.521418 1.777446 37 H 9.003261 2.487970 4.909420 4.831386 1.774742 38 H 8.742591 4.038741 2.568721 3.507329 3.451261 39 H 10.468096 4.301952 4.513872 4.670639 3.444754 40 H 13.943661 4.520844 6.127501 4.696106 6.452378 41 H 12.943702 5.786639 6.577092 6.217057 5.483994 42 H 12.003006 4.678385 3.636198 2.534513 6.707321 43 H 6.618759 5.166375 4.632642 5.208073 5.933092 44 H 11.474935 6.864969 4.778419 5.186551 7.124942 45 H 4.587305 6.825598 5.997897 7.008174 6.640105 46 H 4.600529 5.593204 4.470923 5.942178 3.822981 47 H 2.674482 8.950905 7.788140 9.076918 8.139953 48 H 2.673190 8.068387 6.704381 8.303154 6.075093 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801582 0.000000 39 H 3.097209 4.633683 2.389004 0.000000 40 H 4.973706 6.199889 5.988072 4.955817 0.000000 41 H 4.461144 6.230691 4.723857 2.501634 4.297755 42 H 6.204789 6.991363 4.582096 5.345880 4.213212 43 H 6.842570 5.654552 6.600925 8.272237 9.366273 44 H 7.148839 8.296945 3.767694 4.597782 6.605422 45 H 7.951033 6.661107 7.482480 9.248829 11.197191 46 H 5.534224 4.945391 4.347669 5.924005 9.469614 47 H 9.689433 8.460521 8.859903 10.691177 13.301844 48 H 7.841346 7.199102 6.451499 8.004086 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127468 0.000000 43 H 10.431395 7.514608 0.000000 44 H 5.501811 4.169017 9.341496 0.000000 45 H 11.600507 9.311769 2.266643 10.393281 0.000000 46 H 8.400483 8.025064 4.774354 7.657001 4.295509 47 H 13.147514 11.272938 4.702307 11.668675 2.461120 48 H 10.446420 10.258386 6.322359 9.332935 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906255701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 3374 2499. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000709 -0.000002964 -0.000001955 2 9 0.000000509 -0.000002415 -0.000000102 3 9 -0.000000297 0.000001284 0.000000725 4 8 -0.000000320 0.000001391 0.000000703 5 7 0.000000102 -0.000001166 0.000003070 6 7 0.000000197 -0.000000104 -0.000001547 7 7 -0.000000388 0.000000127 0.000003894 8 7 -0.000000104 -0.000001265 0.000005234 9 7 -0.000000468 0.000002773 -0.000001239 10 6 0.000000034 -0.000000030 0.000000300 11 6 0.000000164 -0.000000436 -0.000001546 12 6 0.000000196 -0.000001416 0.000001518 13 6 -0.000000117 0.000000377 0.000000403 14 6 -0.000000060 0.000001002 -0.000002746 15 6 0.000000336 -0.000001236 -0.000001683 16 6 0.000000152 -0.000000872 0.000000247 17 6 -0.000000483 0.000001922 0.000000673 18 6 0.000000334 -0.000001040 -0.000001772 19 6 0.000000123 -0.000000601 0.000000308 20 6 -0.000000540 0.000002258 0.000000844 21 6 0.000000243 -0.000002010 0.000004073 22 6 0.000000767 -0.000002910 -0.000002010 23 6 -0.000000251 0.000000981 0.000000563 24 6 0.000000121 -0.000000295 -0.000001655 25 6 -0.000000283 0.000000237 0.000005381 26 6 0.000000331 -0.000001116 -0.000002050 27 6 -0.000000231 0.000001264 -0.000001081 28 6 0.000000219 -0.000000326 -0.000001903 29 6 -0.000000415 0.000002082 -0.000001015 30 6 -0.000000159 0.000001289 -0.000001428 31 6 -0.000000404 0.000002062 -0.000001296 32 1 0.000000407 -0.000001411 -0.000001913 33 1 0.000000209 -0.000001428 0.000001585 34 1 0.000000498 -0.000002601 0.000001049 35 1 -0.000000267 0.000002017 -0.000002410 36 1 -0.000000139 0.000001470 -0.000002667 37 1 0.000000112 0.000000675 -0.000004012 38 1 -0.000000445 0.000001545 0.000001893 39 1 -0.000000674 0.000002885 0.000000862 40 1 0.000000330 -0.000001591 0.000000145 41 1 -0.000000809 0.000003474 0.000001068 42 1 0.000000453 -0.000003131 0.000003518 43 1 0.000000933 -0.000003737 -0.000002098 44 1 -0.000000605 0.000001017 0.000006244 45 1 0.000000662 -0.000002350 -0.000002497 46 1 -0.000000356 0.000001928 -0.000000789 47 1 0.000000354 -0.000000957 -0.000002281 48 1 -0.000000678 0.000003347 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000052 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 85 DE= 2.18D-11 DEPred=-1.73D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00084 0.00264 0.00398 0.00446 0.00574 Eigenvalues --- 0.00850 0.00942 0.01341 0.01502 0.01517 Eigenvalues --- 0.01603 0.01844 0.01975 0.02083 0.02105 Eigenvalues --- 0.02148 0.02153 0.02186 0.02191 0.02199 Eigenvalues --- 0.02203 0.02213 0.02223 0.02239 0.02265 Eigenvalues --- 0.02276 0.02285 0.02306 0.02309 0.02485 Eigenvalues --- 0.02507 0.02789 0.02839 0.02992 0.04091 Eigenvalues --- 0.04874 0.05154 0.05273 0.05635 0.05690 Eigenvalues --- 0.05724 0.05827 0.06719 0.07087 0.07249 Eigenvalues --- 0.07790 0.08494 0.08750 0.09227 0.12299 Eigenvalues --- 0.14101 0.14873 0.15247 0.15948 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16010 Eigenvalues --- 0.16029 0.16044 0.16104 0.16336 0.17269 Eigenvalues --- 0.17639 0.20124 0.20247 0.20789 0.22070 Eigenvalues --- 0.22471 0.22771 0.23074 0.23722 0.24092 Eigenvalues --- 0.24251 0.24440 0.24920 0.25006 0.25180 Eigenvalues --- 0.25486 0.25976 0.26567 0.26889 0.27976 Eigenvalues --- 0.28358 0.29270 0.29658 0.30894 0.31587 Eigenvalues --- 0.32547 0.33657 0.34100 0.34199 0.34560 Eigenvalues --- 0.34577 0.34632 0.34954 0.34984 0.35268 Eigenvalues --- 0.35452 0.35478 0.35546 0.35621 0.35669 Eigenvalues --- 0.35701 0.35860 0.35929 0.36225 0.36563 Eigenvalues --- 0.37149 0.39932 0.40865 0.42075 0.42660 Eigenvalues --- 0.42851 0.43411 0.44384 0.45963 0.46149 Eigenvalues --- 0.46535 0.46842 0.47316 0.47554 0.47691 Eigenvalues --- 0.48178 0.49361 0.50289 0.50662 0.52270 Eigenvalues --- 0.52892 0.53399 0.55289 0.56571 0.60464 Eigenvalues --- 0.63512 0.65915 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.57545280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52180 0.47820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A78 2.08709 0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00001 -0.00001 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 -0.00000 0.00001 0.00001 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 -0.00000 -0.00000 0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01976 0.00000 0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 0.00000 0.00000 -0.00001 -0.00000 1.96670 D14 -2.23902 0.00000 0.00000 -0.00000 -0.00000 -2.23902 D15 -0.16976 0.00000 0.00000 -0.00000 -0.00000 -0.16976 D16 -0.01977 -0.00000 -0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 0.00000 0.00000 -3.01910 D19 0.12976 -0.00000 -0.00000 0.00000 0.00000 0.12976 D20 -0.00441 0.00000 -0.00000 0.00001 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00731 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16422 0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 -0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 -0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 -0.00000 0.00000 -1.95864 D52 -0.93700 0.00000 0.00000 -0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 -0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 -0.00000 0.00000 0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 -0.00000 0.00000 0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00001 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95748 -0.00000 -0.00000 0.00000 -0.00000 -2.95748 D90 0.18417 -0.00000 -0.00000 0.00000 -0.00000 0.18417 D91 0.19220 -0.00000 -0.00000 -0.00000 -0.00000 0.19220 D92 -2.94933 -0.00000 -0.00000 -0.00000 -0.00000 -2.94933 D93 3.14106 0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 -0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.745747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549767 2.613159 2 9 0 -3.555807 -0.925777 1.739884 3 9 0 -6.938352 -0.987069 -1.492558 4 8 0 -0.783352 0.307715 -1.220966 5 7 0 -2.204890 2.004744 0.785059 6 7 0 1.569473 -1.036502 0.238549 7 7 0 -1.995509 2.742861 -0.324599 8 7 0 -3.831068 3.466071 0.764889 9 7 0 8.697606 0.778784 -1.731841 10 6 0 -1.506805 -0.179100 -0.116111 11 6 0 -0.867423 -1.537314 0.291549 12 6 0 -1.388674 0.834271 1.047756 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783725 -2.490944 -0.902943 15 6 0 0.499033 -1.348829 0.899830 16 6 0 -3.934696 -0.765128 0.452715 17 6 0 -3.419991 -0.236712 -1.803083 18 6 0 2.669534 -0.932279 1.066361 19 6 0 -5.270005 -0.969419 0.152025 20 6 0 -4.751630 -0.432635 -2.158580 21 6 0 -3.307945 2.438366 1.413194 22 6 0 2.416824 -1.173167 2.389462 23 6 0 -5.651477 -0.795729 -1.169780 24 6 0 3.974365 -0.574137 0.479067 25 6 0 -2.994502 3.608085 -0.292230 26 6 0 5.158474 -0.666108 1.222938 27 6 0 4.034979 -0.132610 -0.849034 28 6 0 6.375834 -0.316998 0.660360 29 6 0 5.247863 0.217511 -1.423043 30 6 0 6.421635 0.126962 -0.666854 31 6 0 7.682353 0.487999 -1.256639 32 1 0 -1.519059 -1.968849 1.058448 33 1 0 -0.344503 1.144792 1.133301 34 1 0 -1.720159 0.407369 1.994165 35 1 0 -0.125940 -2.073301 -1.665878 36 1 0 -1.773975 -2.651235 -1.335291 37 1 0 -0.383418 -3.454984 -0.582197 38 1 0 -1.027226 1.242328 -1.341108 39 1 0 -2.694797 0.040883 -2.558926 40 1 0 -5.980315 -1.250631 0.919217 41 1 0 -5.092954 -0.308917 -3.179131 42 1 0 -3.676141 1.985229 2.323173 43 1 0 3.096205 -1.142911 3.228376 44 1 0 -3.115929 4.364877 -1.053829 45 1 0 5.135632 -1.024048 2.246402 46 1 0 3.118266 -0.065518 -1.422774 47 1 0 7.289907 -0.391380 1.238463 48 1 0 5.291614 0.561362 -2.450344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530783 4.239651 6.295574 0.000000 5 N 4.975748 3.365207 6.045176 2.987443 0.000000 6 N 2.561234 5.341794 8.682296 3.077806 4.877875 7 N 5.885706 4.489490 6.301445 2.864041 1.349073 8 N 7.045474 4.507185 5.880624 4.817407 2.186399 9 N 9.345099 12.849302 15.737175 9.506391 11.256207 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114331 6.351534 2.387237 3.818186 12 C 3.569930 2.876330 6.369411 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826756 14 C 3.953124 4.137478 6.363075 2.816671 5.008021 15 C 1.744472 4.162499 7.821067 2.981011 4.309388 16 C 5.225810 1.351358 3.585428 3.726013 3.282510 17 C 6.219882 3.611906 3.610861 2.754475 3.633053 18 C 2.534955 6.261673 9.942964 4.323409 5.697828 19 C 6.537326 2.337022 2.342722 4.862739 4.317558 20 C 7.374198 4.107457 2.352176 4.144209 4.592571 21 C 5.820734 3.389044 5.775540 4.225168 1.341384 22 C 1.715217 6.012943 10.130352 5.046714 5.833821 23 C 7.481094 3.588159 1.340464 4.991879 4.852114 24 C 3.980968 7.643088 11.097081 5.128708 6.702794 25 C 7.009251 5.000045 6.173344 4.079728 2.086802 26 C 4.698244 8.733462 12.402021 6.498176 7.845018 27 C 4.972982 8.059259 11.025344 4.852683 6.795183 28 C 6.073532 10.008671 13.503762 7.428566 8.890156 29 C 6.290370 9.424215 12.245803 6.035273 7.975804 30 C 6.755828 10.317461 13.431757 7.228523 8.947125 31 C 8.189494 11.716405 14.696819 8.467699 10.209144 32 H 2.789256 2.387613 6.069617 3.304503 4.041602 33 H 3.266068 3.868808 7.410723 2.536899 2.078901 34 H 3.218259 2.282880 6.428937 3.350314 2.061191 35 H 4.400733 4.967899 6.900644 2.509855 5.192261 36 H 4.818384 3.950802 5.428165 3.122466 5.134171 37 H 3.891541 4.674720 7.063039 3.837431 5.915723 38 H 5.159532 4.537280 6.319379 0.973350 2.547304 39 H 6.419172 4.489492 4.494617 2.348395 3.908836 40 H 6.954876 2.580167 2.608440 5.832431 4.986913 41 H 8.326442 5.190380 2.590350 4.773607 5.422984 42 H 5.678571 2.971307 5.834071 4.872700 2.128557 43 H 2.451321 6.819972 11.090709 6.078809 6.631676 44 H 7.964977 5.999112 6.591413 4.682885 3.127576 45 H 4.423837 8.706741 12.639710 6.987889 8.074179 46 H 4.905134 7.435436 10.098995 3.924621 6.123439 47 H 6.774302 10.870442 14.500229 8.468472 9.802966 48 H 7.116545 9.901841 12.364750 6.203299 8.291487 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050961 2.253730 0.000000 9 N 7.614984 10.962693 13.054611 0.000000 10 C 3.213162 2.969874 4.411988 10.375843 0.000000 11 C 2.488390 4.469017 5.834476 10.047299 1.555552 12 C 3.592387 2.427822 3.601621 10.462423 1.547728 13 C 4.647825 3.293979 4.151079 11.798480 1.531824 14 C 2.992649 5.403297 6.895941 10.063490 2.546875 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515015 4.082971 4.243966 12.912436 2.561572 17 C 5.450017 3.618414 4.524828 12.160283 2.551367 18 C 1.380677 6.099512 7.854566 6.862604 4.405374 19 C 6.840354 4.972979 4.703160 14.202089 3.854631 20 C 6.787284 4.587315 4.959235 13.510426 3.842506 21 C 6.102762 2.198893 1.322927 12.521131 3.526189 22 C 2.315838 6.493849 7.949713 7.761667 4.760350 23 C 7.360943 5.157718 5.021930 14.446148 4.320736 24 C 2.460718 6.876608 8.793735 5.387720 5.527523 25 C 6.533283 1.321987 1.355548 12.115396 4.072718 26 C 3.739938 8.074367 9.904372 4.831552 6.815876 27 C 2.842284 6.701503 8.799429 4.832192 5.590233 28 C 4.878188 8.967289 10.885927 3.509129 7.921990 29 C 4.226582 7.749220 9.887729 3.508719 6.891365 30 C 5.071181 8.820906 10.877383 2.595980 7.953436 31 C 6.475105 9.980686 12.062933 1.158064 9.283665 32 H 3.328745 4.933562 5.913537 10.941456 2.140781 33 H 3.036763 2.721234 4.204784 9.492246 2.159784 34 H 3.998578 3.302576 3.914425 11.070271 2.200621 35 H 2.752494 5.337577 7.093747 9.273280 2.810082 36 H 4.032739 5.492436 6.787034 11.026164 2.769338 37 H 3.215038 6.409249 7.848691 10.085211 3.494375 38 H 3.798846 2.054862 4.152323 9.743711 1.936768 39 H 5.212545 3.575179 4.906197 11.446197 2.725264 40 H 7.583434 5.777001 5.185592 15.052841 4.715123 41 H 7.523155 5.201526 5.603409 13.908893 4.717988 42 H 6.402576 3.226334 2.155260 13.077013 3.916689 43 H 3.358764 7.324507 8.677477 7.724789 5.770808 44 H 7.266232 2.101917 2.151048 12.364440 4.910837 45 H 4.092568 8.464798 10.136950 5.635981 7.100519 46 H 2.470135 5.936638 8.096373 5.651319 4.807447 47 H 5.842890 9.923989 11.780505 3.489069 8.902924 48 H 4.861856 7.898094 10.099425 3.487736 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839905 4.494282 17 C 3.548895 3.660674 1.395495 3.583534 4.888895 18 C 3.671031 4.426070 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853319 5.829663 20 C 4.723400 4.816131 2.436818 4.643009 6.145140 21 C 4.797944 2.527898 3.431191 6.002856 5.394393 22 C 3.914093 4.506861 6.162547 4.777026 2.434704 23 C 5.056936 5.074037 2.788912 5.161392 6.512909 24 C 4.940221 5.573976 7.020011 5.312581 3.585403 25 C 5.598249 3.473945 4.010393 6.516031 6.180356 26 C 6.159376 6.719150 8.317388 6.569560 4.720264 27 C 5.225675 5.826550 7.025383 5.365124 4.128030 28 C 7.354589 7.858950 9.422857 7.643902 5.971500 29 C 6.589080 7.108366 8.299668 6.632216 5.513670 30 C 7.537820 8.027522 9.414133 7.669836 6.301561 31 C 8.921740 9.365558 10.722734 8.981852 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642765 34 H 2.721737 1.089870 2.897504 4.203613 3.034240 35 H 2.160695 4.172803 3.509392 1.090494 2.738305 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735668 3.917088 2.133652 3.578356 4.908651 40 H 5.159246 5.044453 3.426079 5.644749 6.480121 41 H 5.604435 5.735429 3.423563 5.339638 6.999262 42 H 4.942136 2.860751 3.752299 6.229770 5.529370 43 H 4.948824 5.364559 7.159267 5.825705 3.494256 44 H 6.457684 4.457045 4.797590 7.243220 7.037839 45 H 6.334158 6.888880 8.583804 6.863595 4.839089 46 H 4.581573 5.217821 6.174403 4.623684 3.728507 47 H 8.291673 8.766776 10.410585 8.612625 6.866392 48 H 7.060889 7.545690 8.551016 6.972859 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767558 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402604 4.184858 6.871084 4.129556 4.804627 22 C 6.652766 7.247261 1.368387 8.008432 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911410 7.745874 1.475047 9.258595 9.117027 25 C 4.534744 4.152852 7.385254 5.131162 4.785204 26 C 9.126269 9.106659 2.508024 10.487708 10.473745 27 C 8.100022 7.516491 2.484482 9.396015 8.888725 28 C 10.322353 10.101148 3.778898 11.675171 11.479558 29 C 9.423558 8.688064 3.763899 10.701177 10.047565 30 C 10.454801 9.913672 4.266649 11.771451 11.286286 31 C 11.808812 11.139383 5.704548 13.109995 12.500600 32 H 2.766072 3.847363 4.314957 3.986233 4.812352 33 H 4.123164 4.470966 3.661027 5.449162 5.722545 34 H 2.941937 4.209912 4.682401 4.229709 5.209675 35 H 4.550426 3.773944 4.072068 5.566393 4.932702 36 H 3.379805 2.959413 5.335495 4.154858 3.803475 37 H 4.573614 4.590056 4.289791 5.531351 5.540835 38 H 3.962457 2.850668 4.918420 5.012229 4.164726 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839270 2.167378 8.869555 3.400619 1.083205 42 H 3.336156 4.693466 7.096409 3.998029 5.204696 43 H 7.568394 8.282366 2.213758 8.915576 9.545276 44 H 5.408975 4.672094 8.125678 5.877826 5.187689 45 H 9.249605 9.498258 2.735426 10.614456 10.840276 46 H 7.331521 6.551546 2.673655 8.582548 7.912740 47 H 11.258277 11.134489 4.655109 12.620058 12.511603 48 H 9.762793 8.771997 4.633949 10.984690 10.096529 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756393 8.826559 0.000000 24 C 7.935982 2.536607 9.768553 0.000000 25 C 2.091641 7.702876 5.217585 8.164006 0.000000 26 C 9.019657 3.022338 11.072350 1.401398 9.329281 27 C 8.102230 3.766834 9.714424 1.400883 7.982258 28 C 10.096256 4.404154 12.175172 2.421992 10.203770 29 C 9.283227 4.948127 10.949265 2.422092 8.983948 30 C 10.214398 5.202875 12.118759 2.791739 10.046004 31 C 11.476872 6.616593 13.395765 4.229655 11.165135 32 H 4.769644 4.230353 4.839224 5.697246 5.924817 33 H 3.245561 3.817827 6.101949 4.694183 3.888759 34 H 2.642640 4.446232 5.187799 5.973816 4.134748 35 H 6.321470 4.870490 5.692965 4.864235 6.511044 36 H 5.984253 5.798385 4.301781 6.375707 6.461947 37 H 6.875029 4.677479 5.930374 5.330650 7.535834 38 H 3.770725 5.622566 5.056355 5.623922 3.250711 39 H 4.679916 7.217280 3.372181 7.354276 4.237058 40 H 4.581951 8.525231 2.163095 9.987343 5.830078 41 H 5.641212 9.388979 2.141594 9.781054 5.299114 42 H 1.081186 6.863242 4.882255 8.275344 3.152559 43 H 7.558675 1.079931 9.797257 2.941661 8.489013 44 H 3.136003 8.552049 5.751027 8.775870 1.080514 45 H 9.163871 2.726649 11.317426 2.162043 9.695380 46 H 7.457100 4.031383 8.803727 2.146765 7.220764 47 H 10.970527 5.067832 13.169758 3.406303 11.140368 48 H 9.612621 5.890393 11.101026 3.406751 9.088438 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805412 6.152854 8.075669 7.531880 8.391884 33 H 5.793975 4.974059 6.893724 6.218465 7.075108 34 H 7.004479 6.441814 8.237041 7.763162 8.570208 35 H 6.184697 4.663343 7.125241 5.846756 6.979251 36 H 7.651412 6.350108 8.709229 7.585751 8.679471 37 H 6.461339 5.534583 7.555025 6.775365 7.690660 38 H 6.962711 5.268635 7.825770 6.358751 7.562023 39 H 8.745067 6.945770 9.631627 8.025415 9.311105 40 H 11.158249 10.231461 12.394075 11.563460 12.578623 41 H 11.162328 9.422293 12.094414 10.502070 11.793528 42 H 9.289269 8.602878 10.445449 9.838537 10.693854 43 H 2.915832 4.304332 4.246505 5.302460 5.276730 44 H 9.947875 8.450137 10.721566 9.342911 10.443888 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400809 3.328655 0.000000 34 H 9.948942 2.561721 1.782501 0.000000 35 H 8.227829 3.061641 4.270749 4.700125 0.000000 36 H 9.964091 2.502123 4.748385 4.521419 1.777446 37 H 9.003258 2.487971 4.909419 4.831386 1.774742 38 H 8.742592 4.038741 2.568720 3.507329 3.451259 39 H 10.468099 4.301951 4.513872 4.670639 3.444755 40 H 13.943661 4.520843 6.127501 4.696106 6.452380 41 H 12.943706 5.786638 6.577092 6.217058 5.483996 42 H 12.003005 4.678383 3.636199 2.534513 6.707319 43 H 6.618760 5.166374 4.632644 5.208071 5.933091 44 H 11.474938 6.864968 4.778419 5.186551 7.124940 45 H 4.587305 6.825599 5.997894 7.008169 6.640106 46 H 4.600529 5.593203 4.470922 5.942176 3.822979 47 H 2.674482 8.950905 7.788138 9.076914 8.139953 48 H 2.673190 8.068387 6.704380 8.303152 6.075091 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801581 0.000000 39 H 3.097209 4.633683 2.389005 0.000000 40 H 4.973711 6.199893 5.988072 4.955817 0.000000 41 H 4.461146 6.230693 4.723858 2.501634 4.297755 42 H 6.204789 6.991361 4.582097 5.345878 4.213206 43 H 6.842569 5.654550 6.600927 8.272239 9.366271 44 H 7.148839 8.296944 3.767694 4.597781 6.605418 45 H 7.951033 6.661107 7.482480 9.248831 11.197189 46 H 5.534222 4.945386 4.347671 5.924008 9.469615 47 H 9.689432 8.460520 8.859903 10.691180 13.301843 48 H 7.841343 7.199097 6.451501 8.004089 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127465 0.000000 43 H 10.431396 7.514607 0.000000 44 H 5.501808 4.169017 9.341499 0.000000 45 H 11.600508 9.311766 2.266642 10.393281 0.000000 46 H 8.400486 8.025065 4.774355 7.657004 4.295509 47 H 13.147516 11.272935 4.702307 11.668676 2.461120 48 H 10.446424 10.258387 6.322360 9.332940 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909346476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2674 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 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 0.000000866 -0.000003531 -0.000002043 2 9 0.000000494 -0.000002407 -0.000000109 3 9 -0.000000296 0.000001275 0.000000711 4 8 -0.000000401 0.000001442 0.000000682 5 7 0.000000044 -0.000001128 0.000003093 6 7 0.000000223 -0.000000405 -0.000001574 7 7 -0.000000155 0.000000254 0.000004025 8 7 0.000000083 -0.000001032 0.000005494 9 7 -0.000000540 0.000002742 -0.000001222 10 6 0.000000030 -0.000000006 0.000000279 11 6 0.000000164 -0.000000398 -0.000001543 12 6 0.000000185 -0.000001342 0.000001487 13 6 -0.000000112 0.000000350 0.000000366 14 6 -0.000000043 0.000000986 -0.000002746 15 6 0.000000268 -0.000000812 -0.000001596 16 6 0.000000167 -0.000000897 0.000000231 17 6 -0.000000465 0.000001933 0.000000699 18 6 0.000000371 -0.000001243 -0.000001767 19 6 0.000000149 -0.000000600 0.000000315 20 6 -0.000000534 0.000002245 0.000000828 21 6 0.000000103 -0.000002082 0.000003865 22 6 0.000000686 -0.000002441 -0.000001933 23 6 -0.000000277 0.000000985 0.000000582 24 6 0.000000188 -0.000000343 -0.000001628 25 6 -0.000000539 -0.000000090 0.000005228 26 6 0.000000327 -0.000001128 -0.000002078 27 6 -0.000000237 0.000001318 -0.000001095 28 6 0.000000156 -0.000000422 -0.000001782 29 6 -0.000000531 0.000002118 -0.000001050 30 6 -0.000000244 0.000001268 -0.000001418 31 6 -0.000000156 0.000002152 -0.000001391 32 1 0.000000445 -0.000001437 -0.000001912 33 1 0.000000193 -0.000001434 0.000001591 34 1 0.000000484 -0.000002572 0.000001042 35 1 -0.000000281 0.000002006 -0.000002381 36 1 -0.000000156 0.000001484 -0.000002664 37 1 0.000000100 0.000000659 -0.000004015 38 1 -0.000000449 0.000001534 0.000001893 39 1 -0.000000653 0.000002914 0.000000871 40 1 0.000000331 -0.000001599 0.000000145 41 1 -0.000000813 0.000003477 0.000001057 42 1 0.000000453 -0.000003121 0.000003488 43 1 0.000000924 -0.000003683 -0.000002101 44 1 -0.000000588 0.000001035 0.000006261 45 1 0.000000671 -0.000002378 -0.000002497 46 1 -0.000000346 0.000001956 -0.000000787 47 1 0.000000382 -0.000000988 -0.000002283 48 1 -0.000000670 0.000003386 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000043 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 86 DE= -2.27D-11 DEPred=-1.75D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00270 0.00344 0.00452 0.00592 Eigenvalues --- 0.00846 0.00935 0.01277 0.01499 0.01515 Eigenvalues --- 0.01613 0.01845 0.01960 0.02081 0.02105 Eigenvalues --- 0.02148 0.02152 0.02186 0.02191 0.02198 Eigenvalues --- 0.02203 0.02213 0.02223 0.02239 0.02264 Eigenvalues --- 0.02275 0.02285 0.02306 0.02310 0.02482 Eigenvalues --- 0.02505 0.02660 0.02822 0.02991 0.04091 Eigenvalues --- 0.04877 0.05146 0.05271 0.05635 0.05698 Eigenvalues --- 0.05721 0.05836 0.06710 0.07060 0.07149 Eigenvalues --- 0.07759 0.08441 0.08772 0.09230 0.12236 Eigenvalues --- 0.13978 0.15050 0.15320 0.15942 0.15985 Eigenvalues --- 0.16000 0.16001 0.16005 0.16010 0.16012 Eigenvalues --- 0.16025 0.16046 0.16103 0.16315 0.17278 Eigenvalues --- 0.17479 0.20105 0.20336 0.21222 0.22066 Eigenvalues --- 0.22465 0.22767 0.23038 0.23703 0.24042 Eigenvalues --- 0.24245 0.24466 0.24914 0.25006 0.25190 Eigenvalues --- 0.25403 0.25977 0.26561 0.26814 0.27949 Eigenvalues --- 0.28406 0.29298 0.29734 0.30825 0.31662 Eigenvalues --- 0.32529 0.33705 0.34107 0.34217 0.34557 Eigenvalues --- 0.34576 0.34633 0.34962 0.35008 0.35227 Eigenvalues --- 0.35451 0.35478 0.35531 0.35616 0.35672 Eigenvalues --- 0.35698 0.35869 0.35930 0.36232 0.36565 Eigenvalues --- 0.37098 0.39788 0.40708 0.42110 0.42626 Eigenvalues --- 0.42961 0.43502 0.44411 0.45822 0.46118 Eigenvalues --- 0.46567 0.46812 0.47271 0.47545 0.47695 Eigenvalues --- 0.48165 0.49278 0.50015 0.50684 0.52279 Eigenvalues --- 0.52902 0.53342 0.55294 0.56570 0.60469 Eigenvalues --- 0.63550 0.65851 1.30237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.14801646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75276 0.24724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 -0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 -0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00001 0.00001 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00001 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00001 -0.00611 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 -0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 -0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00000 1.05770 D12 3.12696 -0.00000 0.00000 0.00000 0.00000 3.12697 D13 1.96670 0.00000 0.00000 0.00001 0.00001 1.96671 D14 -2.23902 0.00000 0.00000 0.00001 0.00001 -2.23901 D15 -0.16976 0.00000 0.00000 0.00001 0.00001 -0.16975 D16 -0.01977 -0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 0.00000 -0.00000 -0.00001 -0.00001 0.12975 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00001 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00731 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 -0.00000 0.00000 -0.00000 1.22382 D32 -3.00989 0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 0.00000 -0.00000 0.00000 -0.00000 -0.84227 D35 1.20721 0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 -0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 -0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 0.00000 2.20573 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99528 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 0.00000 0.00000 -0.00000 -0.00000 -2.95748 D90 0.18417 0.00000 0.00000 -0.00000 -0.00000 0.18417 D91 0.19220 0.00000 0.00000 -0.00000 0.00000 0.19220 D92 -2.94933 0.00000 0.00000 0.00000 0.00000 -2.94933 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.227180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549770 2.613158 2 9 0 -3.555810 -0.925776 1.739882 3 9 0 -6.938351 -0.987072 -1.492563 4 8 0 -0.783352 0.307713 -1.220966 5 7 0 -2.204888 2.004743 0.785061 6 7 0 1.569473 -1.036508 0.238548 7 7 0 -1.995509 2.742858 -0.324599 8 7 0 -3.831055 3.466083 0.764901 9 7 0 8.697604 0.778790 -1.731841 10 6 0 -1.506805 -0.179102 -0.116112 11 6 0 -0.867425 -1.537317 0.291548 12 6 0 -1.388674 0.834268 1.047756 13 6 0 -2.976216 -0.397397 -0.489825 14 6 0 -0.783727 -2.490947 -0.902944 15 6 0 0.499032 -1.348833 0.899829 16 6 0 -3.934697 -0.765129 0.452713 17 6 0 -3.419990 -0.236714 -1.803085 18 6 0 2.669532 -0.932281 1.066360 19 6 0 -5.270006 -0.969420 0.152022 20 6 0 -4.751628 -0.432638 -2.158583 21 6 0 -3.307936 2.438374 1.413202 22 6 0 2.416822 -1.173163 2.389462 23 6 0 -5.651476 -0.795731 -1.169784 24 6 0 3.974363 -0.574138 0.479066 25 6 0 -2.994497 3.608088 -0.292225 26 6 0 5.158471 -0.666103 1.222939 27 6 0 4.034978 -0.132615 -0.849036 28 6 0 6.375832 -0.316991 0.660361 29 6 0 5.247862 0.217507 -1.423046 30 6 0 6.421633 0.126964 -0.666854 31 6 0 7.682350 0.488004 -1.256639 32 1 0 -1.519061 -1.968851 1.058448 33 1 0 -0.344502 1.144788 1.133302 34 1 0 -1.720160 0.407366 1.994165 35 1 0 -0.125942 -2.073304 -1.665879 36 1 0 -1.773977 -2.651236 -1.335292 37 1 0 -0.383422 -3.454988 -0.582199 38 1 0 -1.027227 1.242327 -1.341108 39 1 0 -2.694795 0.040881 -2.558928 40 1 0 -5.980317 -1.250631 0.919213 41 1 0 -5.092951 -0.308921 -3.179135 42 1 0 -3.676128 1.985240 2.323185 43 1 0 3.096202 -1.142901 3.228377 44 1 0 -3.115923 4.364881 -1.053823 45 1 0 5.135629 -1.024038 2.246404 46 1 0 3.118266 -0.065528 -1.422778 47 1 0 7.289904 -0.391368 1.238466 48 1 0 5.291613 0.561354 -2.450348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445794 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530783 4.239651 6.295573 0.000000 5 N 4.975747 3.365207 6.045180 2.987443 0.000000 6 N 2.561234 5.341797 8.682295 3.077807 4.877877 7 N 5.885706 4.489488 6.301445 2.864040 1.349073 8 N 7.045472 4.507191 5.880647 4.817412 2.186399 9 N 9.345099 12.849302 15.737172 9.506389 11.256201 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114333 6.351533 2.387238 3.818187 12 C 3.569930 2.876330 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953124 4.137479 6.363072 2.816671 5.008022 15 C 1.744473 4.162501 7.821066 2.981011 4.309388 16 C 5.225811 1.351358 3.585428 3.726013 3.282512 17 C 6.219882 3.611906 3.610861 2.754474 3.633057 18 C 2.534955 6.261674 9.942963 4.323408 5.697825 19 C 6.537327 2.337022 2.342722 4.862739 4.317561 20 C 7.374198 4.107457 2.352176 4.144209 4.592575 21 C 5.820732 3.389051 5.775558 4.225172 1.341384 22 C 1.715217 6.012944 10.130351 5.046711 5.833814 23 C 7.481094 3.588159 1.340464 4.991878 4.852118 24 C 3.980968 7.643090 11.097079 5.128706 6.702791 25 C 7.009251 5.000046 6.173353 4.079730 2.086802 26 C 4.698244 8.733462 12.402019 6.498173 7.845012 27 C 4.972982 8.059260 11.025342 4.852682 6.795182 28 C 6.073532 10.008671 13.503760 7.428564 8.890149 29 C 6.290370 9.424216 12.245800 6.035272 7.975802 30 C 6.755828 10.317462 13.431755 7.228521 8.947121 31 C 8.189495 11.716406 14.696816 8.467697 10.209139 32 H 2.789256 2.387615 6.069617 3.304503 4.041602 33 H 3.266066 3.868808 7.410724 2.536899 2.078901 34 H 3.218259 2.282880 6.428939 3.350314 2.061191 35 H 4.400733 4.967900 6.900642 2.509856 5.192262 36 H 4.818384 3.950803 5.428161 3.122466 5.134172 37 H 3.891542 4.674721 7.063035 3.837432 5.915724 38 H 5.159532 4.537279 6.319378 0.973350 2.547304 39 H 6.419170 4.489492 4.494617 2.348394 3.908839 40 H 6.954878 2.580167 2.608440 5.832431 4.986915 41 H 8.326441 5.190380 2.590350 4.773606 5.422988 42 H 5.678568 2.971319 5.834096 4.872705 2.128557 43 H 2.451321 6.819972 11.090708 6.078805 6.631667 44 H 7.964977 5.999112 6.591422 4.682887 3.127575 45 H 4.423837 8.706741 12.639709 6.987886 8.074171 46 H 4.905134 7.435438 10.098992 3.924622 6.123442 47 H 6.774302 10.870443 14.500228 8.468469 9.802958 48 H 7.116546 9.901842 12.364747 6.203298 8.291487 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962688 13.054599 0.000000 10 C 3.213163 2.969873 4.411994 10.375842 0.000000 11 C 2.488391 4.469016 5.834482 10.047299 1.555552 12 C 3.592389 2.427822 3.601622 10.462420 1.547728 13 C 4.647825 3.293978 4.151092 11.798479 1.531824 14 C 2.992649 5.403296 6.895949 10.063492 2.546876 15 C 1.296412 4.946099 6.476981 8.869557 2.534520 16 C 5.515016 4.082969 4.243978 12.912435 2.561572 17 C 5.450016 3.618414 4.524846 12.160280 2.551367 18 C 1.380677 6.099510 7.854561 6.862604 4.405373 19 C 6.840355 4.972977 4.703178 14.202088 3.854631 20 C 6.787283 4.587316 4.959257 13.510422 3.842505 21 C 6.102764 2.198893 1.322927 12.521121 3.526195 22 C 2.315838 6.493843 7.949702 7.761667 4.760347 23 C 7.360943 5.157718 5.021951 14.446145 4.320736 24 C 2.460718 6.876606 8.793728 5.387720 5.527522 25 C 6.533285 1.321987 1.355548 12.115388 4.072720 26 C 3.739938 8.074362 9.904360 4.831552 6.815874 27 C 2.842284 6.701503 8.799426 4.832192 5.590232 28 C 4.878188 8.967283 10.885914 3.509130 7.921987 29 C 4.226582 7.749219 9.887724 3.508719 6.891364 30 C 5.071181 8.820902 10.877374 2.595980 7.953435 31 C 6.475105 9.980682 12.062922 1.158064 9.283663 32 H 3.328744 4.933561 5.913543 10.941457 2.140781 33 H 3.036764 2.721236 4.204781 9.492243 2.159784 34 H 3.998580 3.302576 3.914424 11.070269 2.200621 35 H 2.752493 5.337577 7.093755 9.273281 2.810083 36 H 4.032738 5.492434 6.787045 11.026166 2.769338 37 H 3.215038 6.409249 7.848698 10.085216 3.494375 38 H 3.798848 2.054861 4.152327 9.743709 1.936768 39 H 5.212544 3.575179 4.906214 11.446193 2.725264 40 H 7.583435 5.776999 5.185607 15.052840 4.715123 41 H 7.523153 5.201527 5.603432 13.908888 4.717988 42 H 6.402578 3.226334 2.155260 13.077002 3.916696 43 H 3.358764 7.324498 8.677461 7.724789 5.770804 44 H 7.266234 2.101917 2.151048 12.364432 4.910839 45 H 4.092568 8.464791 10.136936 5.635981 7.100516 46 H 2.470134 5.936642 8.096375 5.651319 4.807448 47 H 5.842891 9.923982 11.780489 3.489070 8.902922 48 H 4.861856 7.898095 10.099423 3.487736 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167083 3.065026 1.393661 3.839905 4.494283 17 C 3.548894 3.660675 1.395495 3.583532 4.888894 18 C 3.671031 4.426069 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853318 5.829663 20 C 4.723399 4.816132 2.436818 4.643006 6.145139 21 C 4.797949 2.527898 3.431202 6.002863 5.394394 22 C 3.914093 4.506856 6.162545 4.777029 2.434704 23 C 5.056935 5.074039 2.788912 5.161390 6.512909 24 C 4.940221 5.573974 7.020010 5.312582 3.585403 25 C 5.598252 3.473945 4.010398 6.516035 6.180357 26 C 6.159377 6.719146 8.317386 6.569563 4.720264 27 C 5.225674 5.826550 7.025382 5.365124 4.128030 28 C 7.354589 7.858946 9.422855 7.643905 5.971500 29 C 6.589079 7.108366 8.299667 6.632216 5.513669 30 C 7.537820 8.027519 9.414131 7.669838 6.301561 31 C 8.921741 9.365555 10.722732 8.981855 7.721683 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642765 34 H 2.721737 1.089870 2.897504 4.203613 3.034241 35 H 2.160695 4.172803 3.509392 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227619 2.450271 2.685505 3.766777 3.750383 39 H 3.735666 3.917089 2.133652 3.578353 4.908649 40 H 5.159246 5.044454 3.426079 5.644749 6.480122 41 H 5.604434 5.735431 3.423563 5.339634 6.999260 42 H 4.942142 2.860752 3.752314 6.229779 5.529372 43 H 4.948824 5.364552 7.159264 5.825709 3.494257 44 H 6.457686 4.457045 4.797594 7.243223 7.037840 45 H 6.334159 6.888875 8.583803 6.863599 4.839089 46 H 4.581572 5.217824 6.174403 4.623681 3.728506 47 H 8.291674 8.766771 10.410583 8.612629 6.866393 48 H 7.060889 7.545691 8.551015 6.972858 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767556 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402616 4.184872 6.871079 4.129570 4.804644 22 C 6.652765 7.247258 1.368387 8.008431 8.521723 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911410 7.745872 1.475047 9.258594 9.117025 25 C 4.534747 4.152860 7.385251 5.131167 4.785214 26 C 9.126268 9.106657 2.508024 10.487707 10.473742 27 C 8.100022 7.516488 2.484482 9.396014 8.888722 28 C 10.322352 10.101145 3.778898 11.675171 11.479555 29 C 9.423558 8.688061 3.763899 10.701176 10.047562 30 C 10.454800 9.913669 4.266649 11.771450 11.286283 31 C 11.808811 11.139380 5.704549 13.109994 12.500596 32 H 2.766074 3.847362 4.314957 3.986234 4.812352 33 H 4.123164 4.470966 3.661024 5.449163 5.722547 34 H 2.941937 4.209913 4.682400 4.229709 5.209676 35 H 4.550426 3.773942 4.072069 5.566392 4.932699 36 H 3.379804 2.959410 5.335496 4.154856 3.803472 37 H 4.573614 4.590054 4.289793 5.531350 5.540832 38 H 3.962456 2.850667 4.918419 5.012228 4.164725 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869552 3.400619 1.083205 42 H 3.336173 4.693484 7.096404 3.998051 5.204717 43 H 7.568392 8.282363 2.213758 8.915575 9.545273 44 H 5.408978 4.672101 8.125675 5.877831 5.187698 45 H 9.249605 9.498256 2.735426 10.614455 10.840273 46 H 7.331521 6.551544 2.673655 8.582547 7.912737 47 H 11.258276 11.134486 4.655109 12.620057 12.511600 48 H 9.762792 8.771995 4.633949 10.984689 10.096526 21 22 23 24 25 21 C 0.000000 22 C 6.838796 0.000000 23 C 4.756410 8.826558 0.000000 24 C 7.935976 2.536607 9.768551 0.000000 25 C 2.091640 7.702868 5.217593 8.164001 0.000000 26 C 9.019646 3.022338 11.072348 1.401398 9.329272 27 C 8.102227 3.766833 9.714422 1.400883 7.982256 28 C 10.096245 4.404154 12.175170 2.421992 10.203760 29 C 9.283222 4.948127 10.949263 2.422092 8.983945 30 C 10.214390 5.202875 12.118757 2.791739 10.045998 31 C 11.476863 6.616593 13.395762 4.229656 11.165128 32 H 4.769649 4.230354 4.839224 5.697246 5.924819 33 H 3.245558 3.817819 6.101950 4.694180 3.888759 34 H 2.642639 4.446228 5.187800 5.973815 4.134747 35 H 6.321476 4.870492 5.692963 4.864236 6.511048 36 H 5.984261 5.798387 4.301778 6.375708 6.461950 37 H 6.875035 4.677484 5.930371 5.330653 7.535837 38 H 3.770727 5.622563 5.056354 5.623921 3.250713 39 H 4.679929 7.217277 3.372181 7.354272 4.237066 40 H 4.581965 8.525232 2.163095 9.987343 5.830082 41 H 5.641230 9.388976 2.141594 9.781051 5.299125 42 H 1.081186 6.863231 4.882278 8.275337 3.152559 43 H 7.558661 1.079931 9.797255 2.941660 8.489001 44 H 3.136003 8.552041 5.751034 8.775866 1.080514 45 H 9.163859 2.726649 11.317425 2.162043 9.695369 46 H 7.457102 4.031383 8.803725 2.146765 7.220767 47 H 10.970513 5.067832 13.169757 3.406303 11.140357 48 H 9.612619 5.890392 11.101023 3.406751 9.088437 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531880 8.391885 33 H 5.793969 4.974059 6.893719 6.218464 7.075105 34 H 7.004476 6.441815 8.237038 7.763163 8.570206 35 H 6.184699 4.663342 7.125243 5.846755 6.979253 36 H 7.651414 6.350107 8.709232 7.585751 8.679472 37 H 6.461345 5.534584 7.555030 6.775367 7.690664 38 H 6.962708 5.268635 7.825767 6.358750 7.562021 39 H 8.745063 6.945766 9.631623 8.025411 9.311101 40 H 11.158249 10.231461 12.394075 11.563460 12.578623 41 H 11.162325 9.422289 12.094411 10.502066 11.793524 42 H 9.289258 8.602875 10.445437 9.838532 10.693844 43 H 2.915832 4.304332 4.246505 5.302460 5.276730 44 H 9.947866 8.450136 10.721556 9.342908 10.443881 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400806 3.328654 0.000000 34 H 9.948941 2.561721 1.782501 0.000000 35 H 8.227831 3.061641 4.270749 4.700125 0.000000 36 H 9.964093 2.502124 4.748384 4.521419 1.777446 37 H 9.003262 2.487971 4.909418 4.831386 1.774742 38 H 8.742590 4.038741 2.568722 3.507329 3.451260 39 H 10.468095 4.301950 4.513872 4.670640 3.444752 40 H 13.943660 4.520844 6.127501 4.696107 6.452380 41 H 12.943702 5.786637 6.577093 6.217059 5.483992 42 H 12.002995 4.678390 3.636195 2.534512 6.707327 43 H 6.618759 5.166375 4.632634 5.208065 5.933093 44 H 11.474930 6.864970 4.778419 5.186551 7.124944 45 H 4.587305 6.825600 5.997886 7.008165 6.640109 46 H 4.600529 5.593203 4.470925 5.942179 3.822976 47 H 2.674482 8.950906 7.788131 9.076910 8.139956 48 H 2.673190 8.068386 6.704381 8.303153 6.075089 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964530 4.801582 0.000000 39 H 3.097206 4.633681 2.389004 0.000000 40 H 4.973709 6.199892 5.988071 4.955817 0.000000 41 H 4.461142 6.230688 4.723857 2.501634 4.297755 42 H 6.204800 6.991369 4.582100 5.345893 4.213227 43 H 6.842572 5.654556 6.600921 8.272235 9.366271 44 H 7.148842 8.296947 3.767696 4.597789 6.605422 45 H 7.951036 6.661113 7.482476 9.248827 11.197189 46 H 5.534219 4.945384 4.347673 5.924005 9.469614 47 H 9.689436 8.460526 8.859899 10.691176 13.301842 48 H 7.841342 7.199097 6.451501 8.004086 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127487 0.000000 43 H 10.431393 7.514592 0.000000 44 H 5.501820 4.169017 9.341488 0.000000 45 H 11.600505 9.311752 2.266641 10.393270 0.000000 46 H 8.400483 8.025066 4.774354 7.657008 4.295509 47 H 13.147512 11.272920 4.702306 11.668664 2.461120 48 H 10.446419 10.258384 6.322359 9.332939 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906017236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 67. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3170 630. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000756 -0.000002896 -0.000001970 2 9 0.000000534 -0.000002419 -0.000000105 3 9 -0.000000338 0.000001280 0.000000721 4 8 -0.000000290 0.000001391 0.000000687 5 7 0.000000040 -0.000001152 0.000003143 6 7 0.000000095 -0.000000030 -0.000001583 7 7 -0.000000333 0.000000191 0.000003944 8 7 -0.000000158 -0.000001414 0.000005196 9 7 -0.000000496 0.000002750 -0.000001226 10 6 -0.000000054 0.000000020 0.000000296 11 6 0.000000208 -0.000000502 -0.000001568 12 6 0.000000214 -0.000001405 0.000001501 13 6 -0.000000125 0.000000355 0.000000367 14 6 -0.000000067 0.000001031 -0.000002738 15 6 0.000000381 -0.000001267 -0.000001665 16 6 0.000000161 -0.000000872 0.000000205 17 6 -0.000000429 0.000001909 0.000000732 18 6 0.000000255 -0.000001059 -0.000001726 19 6 0.000000123 -0.000000607 0.000000313 20 6 -0.000000550 0.000002262 0.000000822 21 6 0.000000256 -0.000001975 0.000004039 22 6 0.000000760 -0.000002979 -0.000001941 23 6 -0.000000225 0.000000981 0.000000601 24 6 0.000000166 -0.000000290 -0.000001637 25 6 -0.000000254 0.000000280 0.000005373 26 6 0.000000440 -0.000001122 -0.000002036 27 6 -0.000000200 0.000001332 -0.000001173 28 6 0.000000210 -0.000000319 -0.000002038 29 6 -0.000000291 0.000002113 -0.000000959 30 6 -0.000000149 0.000001285 -0.000001438 31 6 -0.000000522 0.000002041 -0.000001240 32 1 0.000000405 -0.000001427 -0.000001897 33 1 0.000000224 -0.000001427 0.000001597 34 1 0.000000500 -0.000002590 0.000001050 35 1 -0.000000281 0.000002004 -0.000002399 36 1 -0.000000143 0.000001473 -0.000002668 37 1 0.000000107 0.000000669 -0.000004012 38 1 -0.000000449 0.000001546 0.000001890 39 1 -0.000000687 0.000002899 0.000000865 40 1 0.000000328 -0.000001595 0.000000142 41 1 -0.000000811 0.000003482 0.000001058 42 1 0.000000450 -0.000003140 0.000003485 43 1 0.000000929 -0.000003772 -0.000002105 44 1 -0.000000610 0.000001026 0.000006238 45 1 0.000000659 -0.000002381 -0.000002493 46 1 -0.000000377 0.000001952 -0.000000788 47 1 0.000000332 -0.000000992 -0.000002284 48 1 -0.000000697 0.000003361 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000036 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= -1.55D-11 DEPred=-5.23D-12 R= 2.96D+00 Trust test= 2.96D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00267 0.00314 0.00455 0.00583 Eigenvalues --- 0.00842 0.00941 0.01313 0.01497 0.01518 Eigenvalues --- 0.01603 0.01845 0.01972 0.02081 0.02105 Eigenvalues --- 0.02148 0.02152 0.02186 0.02191 0.02200 Eigenvalues --- 0.02203 0.02212 0.02223 0.02239 0.02260 Eigenvalues --- 0.02275 0.02284 0.02309 0.02310 0.02479 Eigenvalues --- 0.02506 0.02701 0.02831 0.02987 0.04091 Eigenvalues --- 0.04881 0.05155 0.05272 0.05634 0.05696 Eigenvalues --- 0.05722 0.05835 0.06710 0.07082 0.07245 Eigenvalues --- 0.07780 0.08477 0.08768 0.09241 0.12322 Eigenvalues --- 0.14209 0.15037 0.15308 0.15947 0.15983 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16011 Eigenvalues --- 0.16028 0.16045 0.16103 0.16323 0.17278 Eigenvalues --- 0.17569 0.20218 0.20336 0.21080 0.22067 Eigenvalues --- 0.22494 0.22765 0.23062 0.23718 0.24072 Eigenvalues --- 0.24242 0.24405 0.24917 0.25005 0.25175 Eigenvalues --- 0.25410 0.25975 0.26579 0.26803 0.27952 Eigenvalues --- 0.28486 0.29266 0.29664 0.30878 0.31661 Eigenvalues --- 0.32560 0.33687 0.34094 0.34205 0.34561 Eigenvalues --- 0.34575 0.34630 0.34960 0.34995 0.35256 Eigenvalues --- 0.35456 0.35478 0.35549 0.35619 0.35673 Eigenvalues --- 0.35701 0.35863 0.35930 0.36233 0.36563 Eigenvalues --- 0.37114 0.39818 0.40771 0.42123 0.42685 Eigenvalues --- 0.43010 0.43467 0.44404 0.45995 0.46159 Eigenvalues --- 0.46559 0.46870 0.47305 0.47551 0.47694 Eigenvalues --- 0.48182 0.49348 0.50261 0.50703 0.52270 Eigenvalues --- 0.52893 0.53333 0.55292 0.56567 0.60533 Eigenvalues --- 0.63439 0.65843 1.30231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.85655075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16363224D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00001 -0.00001 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00001 -0.00001 -3.13857 D3 -0.00611 0.00000 0.00000 0.00001 0.00001 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00001 -0.00001 -1.01977 D11 1.05770 -0.00000 0.00000 -0.00001 -0.00001 1.05770 D12 3.12697 0.00000 0.00000 -0.00001 -0.00001 3.12696 D13 1.96671 -0.00000 0.00000 -0.00002 -0.00002 1.96669 D14 -2.23901 -0.00000 0.00000 -0.00002 -0.00002 -2.23903 D15 -0.16975 -0.00000 0.00000 -0.00002 -0.00002 -0.16977 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00001 0.00001 -3.01910 D19 0.12975 -0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00441 0.00000 0.00000 0.00001 0.00001 -0.00440 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95748 0.00000 0.00000 -0.00000 -0.00000 -2.95748 D90 0.18417 0.00000 0.00000 -0.00000 -0.00000 0.18417 D91 0.19220 -0.00000 0.00000 -0.00000 -0.00000 0.19220 D92 -2.94933 -0.00000 0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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 0.000007 0.000004 NO Predicted change in Energy=-5.184348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549764 2.613160 2 9 0 -3.555809 -0.925779 1.739883 3 9 0 -6.938349 -0.987071 -1.492563 4 8 0 -0.783351 0.307718 -1.220962 5 7 0 -2.204892 2.004744 0.785063 6 7 0 1.569474 -1.036501 0.238550 7 7 0 -1.995508 2.742863 -0.324594 8 7 0 -3.831075 3.466067 0.764888 9 7 0 8.697607 0.778778 -1.731845 10 6 0 -1.506805 -0.179098 -0.116109 11 6 0 -0.867423 -1.537313 0.291551 12 6 0 -1.388676 0.834272 1.047760 13 6 0 -2.976216 -0.397395 -0.489823 14 6 0 -0.783724 -2.490942 -0.902942 15 6 0 0.499034 -1.348828 0.899832 16 6 0 -3.934696 -0.765130 0.452714 17 6 0 -3.419990 -0.236709 -1.803083 18 6 0 2.669534 -0.932278 1.066361 19 6 0 -5.270004 -0.969421 0.152022 20 6 0 -4.751628 -0.432633 -2.158581 21 6 0 -3.307951 2.438363 1.413194 22 6 0 2.416825 -1.173164 2.389462 23 6 0 -5.651475 -0.795730 -1.169784 24 6 0 3.974366 -0.574138 0.479067 25 6 0 -2.994505 3.608085 -0.292228 26 6 0 5.158474 -0.666105 1.222938 27 6 0 4.034980 -0.132615 -0.849036 28 6 0 6.375835 -0.316997 0.660359 29 6 0 5.247864 0.217505 -1.423047 30 6 0 6.421636 0.126959 -0.666857 31 6 0 7.682354 0.487994 -1.256642 32 1 0 -1.519059 -1.968848 1.058450 33 1 0 -0.344505 1.144793 1.133305 34 1 0 -1.720161 0.407369 1.994168 35 1 0 -0.125940 -2.073297 -1.665878 36 1 0 -1.773974 -2.651233 -1.335290 37 1 0 -0.383417 -3.454982 -0.582197 38 1 0 -1.027226 1.242332 -1.341104 39 1 0 -2.694795 0.040888 -2.558925 40 1 0 -5.980315 -1.250635 0.919213 41 1 0 -5.092951 -0.308914 -3.179133 42 1 0 -3.676149 1.985223 2.323171 43 1 0 3.096206 -1.142908 3.228377 44 1 0 -3.115930 4.364878 -1.053825 45 1 0 5.135632 -1.024040 2.246403 46 1 0 3.118268 -0.065526 -1.422777 47 1 0 7.289907 -0.391375 1.238462 48 1 0 5.291615 0.561351 -2.450349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530782 4.239651 6.295574 0.000000 5 N 4.975747 3.365208 6.045176 2.987443 0.000000 6 N 2.561234 5.341795 8.682295 3.077805 4.877877 7 N 5.885704 4.489492 6.301447 2.864041 1.349073 8 N 7.045474 4.507184 5.880619 4.817405 2.186399 9 N 9.345099 12.849304 15.737173 9.506391 11.256212 10 C 3.802520 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114331 6.351533 2.387237 3.818186 12 C 3.569929 2.876331 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953124 4.137476 6.363073 2.816671 5.008021 15 C 1.744472 4.162500 7.821067 2.981010 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282511 17 C 6.219883 3.611906 3.610861 2.754475 3.633053 18 C 2.534955 6.261675 9.942964 4.323408 5.697830 19 C 6.537328 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592571 21 C 5.820735 3.389043 5.775535 4.225166 1.341384 22 C 1.715217 6.012945 10.130352 5.046712 5.833821 23 C 7.481095 3.588159 1.340464 4.991879 4.852115 24 C 3.980968 7.643090 11.097080 5.128707 6.702797 25 C 7.009250 5.000046 6.173344 4.079726 2.086802 26 C 4.698244 8.733464 12.402020 6.498174 7.845020 27 C 4.972982 8.059261 11.025343 4.852683 6.795189 28 C 6.073532 10.008673 13.503761 7.428565 8.890158 29 C 6.290370 9.424218 12.245801 6.035274 7.975810 30 C 6.755828 10.317463 13.431756 7.228523 8.947130 31 C 8.189495 11.716408 14.696817 8.467699 10.209149 32 H 2.789256 2.387612 6.069618 3.304503 4.041602 33 H 3.266066 3.868809 7.410723 2.536899 2.078901 34 H 3.218259 2.282882 6.428938 3.350314 2.061191 35 H 4.400733 4.967897 6.900641 2.509856 5.192261 36 H 4.818384 3.950799 5.428162 3.122467 5.134171 37 H 3.891542 4.674718 7.063037 3.837432 5.915723 38 H 5.159530 4.537280 6.319380 0.973350 2.547303 39 H 6.419172 4.489492 4.494617 2.348395 3.908835 40 H 6.954878 2.580167 2.608440 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773607 5.422983 42 H 5.678572 2.971304 5.834065 4.872698 2.128557 43 H 2.451321 6.819975 11.090710 6.078807 6.631677 44 H 7.964976 5.999113 6.591414 4.682884 3.127576 45 H 4.423837 8.706742 12.639710 6.987887 8.074178 46 H 4.905134 7.435439 10.098993 3.924623 6.123447 47 H 6.774302 10.870444 14.500229 8.468471 9.802968 48 H 7.116546 9.901843 12.364748 6.203300 8.291495 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962696 13.054619 0.000000 10 C 3.213162 2.969875 4.411986 10.375845 0.000000 11 C 2.488390 4.469018 5.834474 10.047298 1.555552 12 C 3.592389 2.427822 3.601621 10.462428 1.547728 13 C 4.647825 3.293981 4.151075 11.798480 1.531824 14 C 2.992648 5.403298 6.895938 10.063488 2.546875 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515015 4.082973 4.243963 12.912437 2.561572 17 C 5.450016 3.618415 4.524823 12.160281 2.551367 18 C 1.380677 6.099512 7.854568 6.862604 4.405374 19 C 6.840354 4.972981 4.703157 14.202089 3.854631 20 C 6.787284 4.587317 4.959229 13.510423 3.842506 21 C 6.102765 2.198893 1.322927 12.521139 3.526187 22 C 2.315838 6.493848 7.949715 7.761667 4.760349 23 C 7.360942 5.157721 5.021925 14.446147 4.320736 24 C 2.460718 6.876610 8.793739 5.387720 5.527524 25 C 6.533284 1.321987 1.355548 12.115402 4.072717 26 C 3.739938 8.074366 9.904375 4.831552 6.815876 27 C 2.842284 6.701508 8.799436 4.832192 5.590235 28 C 4.878188 8.967289 10.885931 3.509129 7.921990 29 C 4.226581 7.749225 9.887737 3.508719 6.891366 30 C 5.071181 8.820908 10.877390 2.595980 7.953437 31 C 6.475105 9.980690 12.062940 1.158064 9.283666 32 H 3.328744 4.933562 5.913535 10.941456 2.140781 33 H 3.036765 2.721233 4.204785 9.492252 2.159784 34 H 3.998581 3.302576 3.914425 11.070276 2.200621 35 H 2.752493 5.337578 7.093744 9.273277 2.810082 36 H 4.032738 5.492437 6.787030 11.026162 2.769338 37 H 3.215036 6.409250 7.848688 10.085208 3.494375 38 H 3.798846 2.054862 4.152321 9.743713 1.936768 39 H 5.212544 3.575179 4.906192 11.446194 2.725264 40 H 7.583434 5.777004 5.185589 15.052841 4.715123 41 H 7.523153 5.201528 5.603402 13.908889 4.717988 42 H 6.402579 3.226334 2.155260 13.077022 3.916686 43 H 3.358764 7.324505 8.677479 7.724789 5.770808 44 H 7.266233 2.101917 2.151048 12.364445 4.910836 45 H 4.092569 8.464795 10.136951 5.635981 7.100518 46 H 2.470134 5.936646 8.096381 5.651319 4.807450 47 H 5.842891 9.923988 11.780508 3.489069 8.902924 48 H 4.861856 7.898101 10.099435 3.487736 7.226026 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839903 4.494283 17 C 3.548895 3.660674 1.395495 3.583534 4.888895 18 C 3.671031 4.426072 5.880672 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853317 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797943 2.527898 3.431187 6.002854 5.394394 22 C 3.914093 4.506862 6.162548 4.777026 2.434704 23 C 5.056936 5.074038 2.788912 5.161390 6.512909 24 C 4.940221 5.573979 7.020012 5.312580 3.585404 25 C 5.598249 3.473944 4.010392 6.516030 6.180356 26 C 6.159377 6.719151 8.317387 6.569560 4.720264 27 C 5.225674 5.826556 7.025383 5.365121 4.128030 28 C 7.354589 7.858952 9.422857 7.643902 5.971500 29 C 6.589079 7.108372 8.299669 6.632213 5.513669 30 C 7.537819 8.027526 9.414133 7.669834 6.301561 31 C 8.921740 9.365562 10.722734 8.981850 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034242 35 H 2.160695 4.172803 3.509391 1.090494 2.738305 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750382 39 H 3.735668 3.917088 2.133652 3.578357 4.908650 40 H 5.159245 5.044454 3.426079 5.644747 6.480122 41 H 5.604435 5.735429 3.423563 5.339637 6.999262 42 H 4.942134 2.860751 3.752295 6.229766 5.529371 43 H 4.948824 5.364559 7.159267 5.825706 3.494256 44 H 6.457683 4.457044 4.797589 7.243219 7.037838 45 H 6.334159 6.888880 8.583804 6.863596 4.839090 46 H 4.581572 5.217828 6.174404 4.623679 3.728506 47 H 8.291673 8.766777 10.410585 8.612625 6.866393 48 H 7.060889 7.545697 8.551016 6.972855 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402601 4.184853 6.871088 4.129552 4.804622 22 C 6.652767 7.247261 1.368387 8.008433 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745873 1.475047 9.258595 9.117026 25 C 4.534744 4.152850 7.385255 5.131162 4.785202 26 C 9.126270 9.106658 2.508024 10.487708 10.473744 27 C 8.100023 7.516490 2.484482 9.396015 8.888723 28 C 10.322354 10.101147 3.778898 11.675172 11.479557 29 C 9.423559 8.688062 3.763899 10.701177 10.047563 30 C 10.454802 9.913670 4.266649 11.771451 11.286284 31 C 11.808813 11.139381 5.704548 13.109995 12.500597 32 H 2.766072 3.847364 4.314957 3.986233 4.812353 33 H 4.123165 4.470965 3.661030 5.449162 5.722545 34 H 2.941938 4.209913 4.682403 4.229710 5.209676 35 H 4.550424 3.773943 4.072067 5.566390 4.932700 36 H 3.379802 2.959413 5.335495 4.154855 3.803474 37 H 4.573612 4.590056 4.289789 5.531349 5.540834 38 H 3.962457 2.850668 4.918419 5.012230 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336150 4.693461 7.096414 3.998023 5.204689 43 H 7.568395 8.282366 2.213758 8.915578 9.545276 44 H 5.408975 4.672092 8.125679 5.877827 5.187688 45 H 9.249606 9.498257 2.735426 10.614457 10.840275 46 H 7.331522 6.551545 2.673655 8.582548 7.912738 47 H 11.258277 11.134487 4.655109 12.620058 12.511601 48 H 9.762794 8.771996 4.633949 10.984690 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838808 0.000000 23 C 4.756388 8.826560 0.000000 24 C 7.935987 2.536607 9.768552 0.000000 25 C 2.091641 7.702876 5.217584 8.164008 0.000000 26 C 9.019660 3.022338 11.072349 1.401398 9.329281 27 C 8.102237 3.766834 9.714423 1.400883 7.982263 28 C 10.096261 4.404154 12.175171 2.421992 10.203771 29 C 9.283235 4.948127 10.949264 2.422092 8.983954 30 C 10.214405 5.202875 12.118758 2.791739 10.046009 31 C 11.476879 6.616594 13.395763 4.229655 11.165141 32 H 4.769642 4.230354 4.839224 5.697246 5.924816 33 H 3.245562 3.817827 6.101949 4.694187 3.888759 34 H 2.642640 4.446234 5.187800 5.973819 4.134748 35 H 6.321468 4.870490 5.692963 4.864234 6.511043 36 H 5.984249 5.798385 4.301779 6.375706 6.461945 37 H 6.875027 4.677479 5.930372 5.330648 7.535833 38 H 3.770723 5.622564 5.056355 5.623922 3.250710 39 H 4.679912 7.217279 3.372181 7.354274 4.237055 40 H 4.581949 8.525233 2.163095 9.987344 5.830078 41 H 5.641207 9.388978 2.141594 9.781053 5.299111 42 H 1.081186 6.863246 4.882248 8.275350 3.152559 43 H 7.558678 1.079931 9.797258 2.941661 8.489013 44 H 3.136003 8.552048 5.751027 8.775872 1.080514 45 H 9.163873 2.726649 11.317426 2.162044 9.695378 46 H 7.457109 4.031383 8.803726 2.146765 7.220772 47 H 10.970531 5.067832 13.169758 3.406303 11.140369 48 H 9.612631 5.890393 11.101024 3.406751 9.088446 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075669 7.531880 8.391884 33 H 5.793976 4.974066 6.893727 6.218472 7.075113 34 H 7.004482 6.441820 8.237044 7.763168 8.570212 35 H 6.184697 4.663339 7.125240 5.846752 6.979249 36 H 7.651412 6.350105 8.709228 7.585748 8.679469 37 H 6.461339 5.534579 7.555024 6.775361 7.690657 38 H 6.962710 5.268637 7.825769 6.358753 7.562024 39 H 8.745065 6.945768 9.631625 8.025412 9.311103 40 H 11.158251 10.231462 12.394076 11.563461 12.578624 41 H 11.162326 9.422290 12.094412 10.502067 11.793525 42 H 9.289275 8.602886 10.445456 9.838546 10.693862 43 H 2.915832 4.304333 4.246505 5.302461 5.276731 44 H 9.947875 8.450142 10.721566 9.342917 10.443892 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400815 3.328655 0.000000 34 H 9.948947 2.561721 1.782501 0.000000 35 H 8.227827 3.061641 4.270750 4.700125 0.000000 36 H 9.964089 2.502123 4.748385 4.521419 1.777446 37 H 9.003254 2.487971 4.909419 4.831386 1.774742 38 H 8.742593 4.038741 2.568720 3.507329 3.451259 39 H 10.468097 4.301952 4.513871 4.670640 3.444754 40 H 13.943662 4.520843 6.127502 4.696107 6.452378 41 H 12.943702 5.786639 6.577091 6.217058 5.483994 42 H 12.003014 4.678380 3.636201 2.534514 6.707316 43 H 6.618760 5.166375 4.632644 5.208072 5.933091 44 H 11.474942 6.864968 4.778419 5.186551 7.124939 45 H 4.587305 6.825600 5.997893 7.008170 6.640107 46 H 4.600529 5.593203 4.470931 5.942182 3.822973 47 H 2.674482 8.950905 7.788139 9.076916 8.139953 48 H 2.673190 8.068386 6.704389 8.303158 6.075086 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801581 0.000000 39 H 3.097210 4.633684 2.389004 0.000000 40 H 4.973707 6.199891 5.988072 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297755 42 H 6.204783 6.991358 4.582095 5.345873 4.213201 43 H 6.842569 5.654550 6.600924 8.272238 9.366274 44 H 7.148838 8.296943 3.767693 4.597779 6.605420 45 H 7.951034 6.661108 7.482477 9.248829 11.197190 46 H 5.534217 4.945380 4.347675 5.924006 9.469615 47 H 9.689432 8.460519 8.859902 10.691177 13.301844 48 H 7.841339 7.199091 6.451504 8.004087 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127458 0.000000 43 H 10.431395 7.514612 0.000000 44 H 5.501807 4.169017 9.341498 0.000000 45 H 11.600507 9.311769 2.266641 10.393278 0.000000 46 H 8.400484 8.025073 4.774355 7.657012 4.295509 47 H 13.147514 11.272941 4.702307 11.668675 2.461120 48 H 10.446420 10.258397 6.322360 9.332948 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909400346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1621 763. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 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 0.000000798 -0.000003477 -0.000002015 2 9 0.000000518 -0.000002419 -0.000000035 3 9 -0.000000292 0.000001284 0.000000717 4 8 -0.000000422 0.000001431 0.000000669 5 7 0.000000008 -0.000001158 0.000003041 6 7 0.000000161 -0.000000427 -0.000001498 7 7 -0.000000226 0.000000282 0.000003897 8 7 0.000000097 -0.000001065 0.000005482 9 7 -0.000000498 0.000002755 -0.000001225 10 6 0.000000088 -0.000000010 0.000000282 11 6 0.000000173 -0.000000374 -0.000001491 12 6 0.000000262 -0.000001417 0.000001456 13 6 -0.000000062 0.000000370 0.000000401 14 6 -0.000000035 0.000000996 -0.000002737 15 6 0.000000315 -0.000000821 -0.000001716 16 6 0.000000178 -0.000000876 0.000000212 17 6 -0.000000529 0.000001941 0.000000635 18 6 0.000000432 -0.000001171 -0.000001793 19 6 0.000000021 -0.000000596 0.000000223 20 6 -0.000000524 0.000002244 0.000000841 21 6 0.000000073 -0.000001955 0.000003930 22 6 0.000000704 -0.000002510 -0.000001959 23 6 -0.000000235 0.000000985 0.000000629 24 6 0.000000176 -0.000000345 -0.000001627 25 6 -0.000000466 -0.000000119 0.000005300 26 6 0.000000293 -0.000001122 -0.000002092 27 6 -0.000000241 0.000001298 -0.000001061 28 6 0.000000168 -0.000000375 -0.000001879 29 6 -0.000000454 0.000002102 -0.000001008 30 6 -0.000000123 0.000001297 -0.000001452 31 6 -0.000000356 0.000002095 -0.000001322 32 1 0.000000446 -0.000001443 -0.000001913 33 1 0.000000187 -0.000001421 0.000001608 34 1 0.000000457 -0.000002594 0.000001056 35 1 -0.000000285 0.000002004 -0.000002383 36 1 -0.000000162 0.000001475 -0.000002669 37 1 0.000000105 0.000000657 -0.000004022 38 1 -0.000000442 0.000001543 0.000001900 39 1 -0.000000645 0.000002900 0.000000871 40 1 0.000000355 -0.000001592 0.000000157 41 1 -0.000000806 0.000003473 0.000001072 42 1 0.000000447 -0.000003142 0.000003502 43 1 0.000000941 -0.000003689 -0.000002090 44 1 -0.000000596 0.000001021 0.000006271 45 1 0.000000667 -0.000002377 -0.000002485 46 1 -0.000000353 0.000001949 -0.000000792 47 1 0.000000366 -0.000000984 -0.000002274 48 1 -0.000000682 0.000003377 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006271 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000045 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= 3.18D-12 DEPred=-5.18D-12 R=-6.14D-01 Trust test=-6.14D-01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00265 0.00373 0.00458 0.00577 Eigenvalues --- 0.00841 0.00939 0.01303 0.01498 0.01513 Eigenvalues --- 0.01595 0.01845 0.01963 0.02081 0.02105 Eigenvalues --- 0.02148 0.02152 0.02186 0.02191 0.02199 Eigenvalues --- 0.02203 0.02212 0.02223 0.02239 0.02258 Eigenvalues --- 0.02275 0.02284 0.02308 0.02310 0.02483 Eigenvalues --- 0.02506 0.02712 0.02821 0.02994 0.04092 Eigenvalues --- 0.04876 0.05141 0.05275 0.05635 0.05694 Eigenvalues --- 0.05723 0.05835 0.06713 0.07071 0.07167 Eigenvalues --- 0.07763 0.08466 0.08757 0.09236 0.12273 Eigenvalues --- 0.14121 0.14999 0.15301 0.15941 0.15982 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16011 Eigenvalues --- 0.16026 0.16044 0.16102 0.16318 0.17278 Eigenvalues --- 0.17527 0.20160 0.20331 0.21018 0.22070 Eigenvalues --- 0.22484 0.22766 0.23060 0.23725 0.24069 Eigenvalues --- 0.24234 0.24406 0.24917 0.25005 0.25151 Eigenvalues --- 0.25410 0.25972 0.26589 0.26800 0.27978 Eigenvalues --- 0.28417 0.29282 0.29678 0.30897 0.31626 Eigenvalues --- 0.32557 0.33668 0.34101 0.34222 0.34561 Eigenvalues --- 0.34576 0.34642 0.34962 0.35005 0.35245 Eigenvalues --- 0.35453 0.35478 0.35543 0.35619 0.35674 Eigenvalues --- 0.35700 0.35868 0.35932 0.36237 0.36583 Eigenvalues --- 0.37120 0.39793 0.40756 0.42115 0.42668 Eigenvalues --- 0.42940 0.43452 0.44416 0.45945 0.46122 Eigenvalues --- 0.46542 0.46838 0.47292 0.47541 0.47686 Eigenvalues --- 0.48173 0.49335 0.50167 0.50729 0.52289 Eigenvalues --- 0.52897 0.53303 0.55290 0.56567 0.60497 Eigenvalues --- 0.63439 0.65866 1.30211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.39064764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14728992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00001 0.00001 0.00621 D2 -3.13857 0.00000 0.00000 0.00001 0.00001 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00001 -0.00001 -0.00611 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00002 0.00002 1.96671 D14 -2.23903 0.00000 0.00000 0.00002 0.00002 -2.23901 D15 -0.16977 0.00000 0.00000 0.00002 0.00002 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00001 -0.00001 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00989 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18417 -0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19220 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.538717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758479 -1.549772 2.613156 2 9 0 -3.555807 -0.925773 1.739884 3 9 0 -6.938354 -0.987071 -1.492555 4 8 0 -0.783354 0.307710 -1.220971 5 7 0 -2.204886 2.004743 0.785056 6 7 0 1.569473 -1.036508 0.238547 7 7 0 -1.995510 2.742855 -0.324606 8 7 0 -3.831050 3.466086 0.764901 9 7 0 8.697605 0.778795 -1.731834 10 6 0 -1.506805 -0.179103 -0.116115 11 6 0 -0.867425 -1.537318 0.291545 12 6 0 -1.388672 0.834268 1.047751 13 6 0 -2.976218 -0.397398 -0.489825 14 6 0 -0.783726 -2.490948 -0.902947 15 6 0 0.499032 -1.348834 0.899827 16 6 0 -3.934697 -0.765127 0.452715 17 6 0 -3.419994 -0.236718 -1.803084 18 6 0 2.669532 -0.932281 1.066360 19 6 0 -5.270006 -0.969418 0.152027 20 6 0 -4.751633 -0.432640 -2.158580 21 6 0 -3.307929 2.438377 1.413203 22 6 0 2.416821 -1.173164 2.389461 23 6 0 -5.651479 -0.795731 -1.169779 24 6 0 3.974363 -0.574138 0.479067 25 6 0 -2.994496 3.608088 -0.292229 26 6 0 5.158471 -0.666108 1.222939 27 6 0 4.034978 -0.132609 -0.849033 28 6 0 6.375832 -0.316995 0.660363 29 6 0 5.247862 0.217514 -1.423041 30 6 0 6.421633 0.126967 -0.666850 31 6 0 7.682351 0.488007 -1.256633 32 1 0 -1.519061 -1.968853 1.058444 33 1 0 -0.344499 1.144788 1.133294 34 1 0 -1.720155 0.407367 1.994161 35 1 0 -0.125941 -2.073305 -1.665882 36 1 0 -1.773976 -2.651237 -1.335296 37 1 0 -0.383421 -3.454989 -0.582202 38 1 0 -1.027229 1.242323 -1.341114 39 1 0 -2.694800 0.040875 -2.558929 40 1 0 -5.980316 -1.250627 0.919221 41 1 0 -5.092958 -0.308925 -3.179131 42 1 0 -3.676118 1.985246 2.323188 43 1 0 3.096200 -1.142903 3.228376 44 1 0 -3.115925 4.364879 -1.053827 45 1 0 5.135628 -1.024048 2.246403 46 1 0 3.118266 -0.065519 -1.422775 47 1 0 7.289903 -0.391375 1.238467 48 1 0 5.291614 0.561366 -2.450342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530786 4.239651 6.295573 0.000000 5 N 4.975747 3.365206 6.045179 2.987443 0.000000 6 N 2.561234 5.341795 8.682297 3.077809 4.877875 7 N 5.885707 4.489486 6.301441 2.864039 1.349073 8 N 7.045471 4.507192 5.880651 4.817414 2.186399 9 N 9.345099 12.849299 15.737177 9.506392 11.256197 10 C 3.802521 2.863680 5.661195 1.407507 2.463454 11 C 2.834359 3.114334 6.351533 2.387238 3.818187 12 C 3.569930 2.876330 6.369412 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826757 14 C 3.953124 4.137483 6.363076 2.816670 5.008022 15 C 1.744472 4.162499 7.821066 2.981013 4.309388 16 C 5.225808 1.351358 3.585428 3.726013 3.282511 17 C 6.219881 3.611907 3.610861 2.754474 3.633057 18 C 2.534955 6.261671 9.942963 4.323411 5.697823 19 C 6.537324 2.337022 2.342722 4.862739 4.317560 20 C 7.374197 4.107457 2.352176 4.144209 4.592575 21 C 5.820730 3.389052 5.775561 4.225174 1.341384 22 C 1.715217 6.012939 10.130349 5.046714 5.833813 23 C 7.481092 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643086 11.097081 5.128709 6.702788 25 C 7.009251 5.000045 6.173353 4.079731 2.086802 26 C 4.698244 8.733459 12.402020 6.498177 7.845011 27 C 4.972982 8.059257 11.025346 4.852684 6.795176 28 C 6.073532 10.008668 13.503763 7.428568 8.890147 29 C 6.290370 9.424214 12.245805 6.035275 7.975797 30 C 6.755828 10.317459 13.431759 7.228524 8.947117 31 C 8.189494 11.716403 14.696821 8.467700 10.209135 32 H 2.789255 2.387616 6.069615 3.304503 4.041603 33 H 3.266069 3.868808 7.410724 2.536899 2.078901 34 H 3.218257 2.282880 6.428938 3.350314 2.061191 35 H 4.400732 4.967903 6.900647 2.509855 5.192262 36 H 4.818384 3.950808 5.428166 3.122463 5.134172 37 H 3.891541 4.674724 7.063038 3.837431 5.915724 38 H 5.159535 4.537279 6.319378 0.973350 2.547304 39 H 6.419171 4.489492 4.494617 2.348394 3.908839 40 H 6.954873 2.580167 2.608440 5.832431 4.986914 41 H 8.326440 5.190380 2.590350 4.773606 5.422988 42 H 5.678564 2.971322 5.834102 4.872707 2.128557 43 H 2.451321 6.819967 11.090705 6.078808 6.631666 44 H 7.964978 5.999110 6.591420 4.682888 3.127575 45 H 4.423837 8.706737 12.639708 6.987891 8.074172 46 H 4.905134 7.435436 10.098997 3.924623 6.123434 47 H 6.774301 10.870439 14.500229 8.468473 9.802958 48 H 7.116545 9.901840 12.364754 6.203300 8.291480 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050961 2.253730 0.000000 9 N 7.614984 10.962688 13.054593 0.000000 10 C 3.213163 2.969872 4.411996 10.375842 0.000000 11 C 2.488391 4.469016 5.834483 10.047299 1.555552 12 C 3.592386 2.427822 3.601622 10.462416 1.547728 13 C 4.647826 3.293976 4.151095 11.798481 1.531824 14 C 2.992649 5.403295 6.895952 10.063494 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082967 4.243980 12.912436 2.561572 17 C 5.450018 3.618412 4.524851 12.160285 2.551367 18 C 1.380677 6.099511 7.854558 6.862604 4.405373 19 C 6.840355 4.972974 4.703180 14.202089 3.854631 20 C 6.787286 4.587313 4.959262 13.510428 3.842506 21 C 6.102761 2.198893 1.322927 12.521115 3.526197 22 C 2.315838 6.493845 7.949700 7.761666 4.760347 23 C 7.360944 5.157714 5.021955 14.446150 4.320736 24 C 2.460718 6.876607 8.793724 5.387720 5.527522 25 C 6.533285 1.321987 1.355548 12.115386 4.072721 26 C 3.739938 8.074365 9.904358 4.831552 6.815875 27 C 2.842284 6.701500 8.799420 4.832192 5.590232 28 C 4.878188 8.967285 10.885911 3.509130 7.921988 29 C 4.226582 7.749216 9.887718 3.508719 6.891364 30 C 5.071182 8.820902 10.877369 2.595980 7.953435 31 C 6.475105 9.980682 12.062917 1.158064 9.283664 32 H 3.328744 4.933561 5.913545 10.941457 2.140781 33 H 3.036760 2.721237 4.204780 9.492237 2.159784 34 H 3.998576 3.302576 3.914424 11.070263 2.200621 35 H 2.752493 5.337575 7.093757 9.273283 2.810083 36 H 4.032739 5.492432 6.787049 11.026167 2.769338 37 H 3.215038 6.409247 7.848701 10.085217 3.494375 38 H 3.798850 2.054860 4.152329 9.743711 1.936768 39 H 5.212547 3.575178 4.906219 11.446200 2.725263 40 H 7.583434 5.776996 5.185609 15.052840 4.715123 41 H 7.523156 5.201524 5.603438 13.908897 4.717988 42 H 6.402574 3.226334 2.155260 13.076993 3.916698 43 H 3.358764 7.324501 8.677458 7.724788 5.770805 44 H 7.266235 2.101917 2.151048 12.364432 4.910839 45 H 4.092567 8.464796 10.136936 5.635981 7.100517 46 H 2.470136 5.936636 8.096367 5.651319 4.807447 47 H 5.842890 9.923986 11.780487 3.489070 8.902923 48 H 4.861857 7.898090 10.099415 3.487736 7.226023 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839908 4.494282 17 C 3.548893 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426066 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853322 5.829662 20 C 4.723399 4.816132 2.436818 4.643008 6.145140 21 C 4.797951 2.527898 3.431205 6.002866 5.394393 22 C 3.914093 4.506855 6.162545 4.777029 2.434704 23 C 5.056935 5.074038 2.788912 5.161393 6.512908 24 C 4.940221 5.573971 7.020011 5.312583 3.585403 25 C 5.598252 3.473945 4.010399 6.516035 6.180357 26 C 6.159377 6.719144 8.317387 6.569562 4.720264 27 C 5.225675 5.826545 7.025383 5.365126 4.128030 28 C 7.354589 7.858943 9.422856 7.643905 5.971500 29 C 6.589080 7.108360 8.299669 6.632219 5.513670 30 C 7.537820 8.027515 9.414133 7.669839 6.301561 31 C 8.921741 9.365551 10.722734 8.981856 7.721682 32 H 1.094982 2.806172 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642764 34 H 2.721737 1.089870 2.897504 4.203613 3.034238 35 H 2.160695 4.172802 3.509395 1.090494 2.738304 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722319 38 H 3.227619 2.450271 2.685505 3.766776 3.750385 39 H 3.735666 3.917089 2.133652 3.578353 4.908650 40 H 5.159247 5.044453 3.426079 5.644753 6.480121 41 H 5.604433 5.735431 3.423563 5.339636 6.999261 42 H 4.942144 2.860752 3.752319 6.229783 5.529369 43 H 4.948824 5.364550 7.159263 5.825709 3.494257 44 H 6.457686 4.457045 4.797593 7.243223 7.037840 45 H 6.334158 6.888875 8.583803 6.863597 4.839089 46 H 4.581574 5.217816 6.174404 4.623686 3.728507 47 H 8.291673 8.766769 10.410585 8.612628 6.866392 48 H 7.060890 7.545684 8.551017 6.972862 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767558 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402619 4.184877 6.871075 4.129573 4.804649 22 C 6.652763 7.247259 1.368387 8.008429 8.521723 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745875 1.475047 9.258594 9.117028 25 C 4.534747 4.152862 7.385251 5.131166 4.785214 26 C 9.126267 9.106660 2.508024 10.487707 10.473745 27 C 8.100022 7.516493 2.484482 9.396016 8.888727 28 C 10.322351 10.101149 3.778898 11.675170 11.479559 29 C 9.423558 8.688066 3.763899 10.701178 10.047568 30 C 10.454800 9.913674 4.266649 11.771451 11.286288 31 C 11.808811 11.139385 5.704548 13.109995 12.500602 32 H 2.766073 3.847360 4.314957 3.986233 4.812350 33 H 4.123164 4.470967 3.661022 5.449162 5.722547 34 H 2.941937 4.209913 4.682395 4.229709 5.209676 35 H 4.550429 3.773945 4.072069 5.566397 4.932703 36 H 3.379809 2.959410 5.335496 4.154862 3.803473 37 H 4.573616 4.590054 4.289794 5.531353 5.540833 38 H 3.962455 2.850667 4.918422 5.012228 4.164725 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336178 4.693489 7.096398 3.998057 5.204723 43 H 7.568389 8.282363 2.213758 8.915572 9.545273 44 H 5.408976 4.672102 8.125676 5.877829 5.187698 45 H 9.249603 9.498258 2.735426 10.614454 10.840275 46 H 7.331521 6.551548 2.673655 8.582549 7.912743 47 H 11.258275 11.134489 4.655109 12.620056 12.511604 48 H 9.762793 8.772000 4.633949 10.984691 10.096533 21 22 23 24 25 21 C 0.000000 22 C 6.838791 0.000000 23 C 4.756414 8.826556 0.000000 24 C 7.935971 2.536607 9.768553 0.000000 25 C 2.091640 7.702868 5.217593 8.164001 0.000000 26 C 9.019643 3.022338 11.072349 1.401398 9.329274 27 C 8.102220 3.766833 9.714426 1.400883 7.982253 28 C 10.096240 4.404154 12.175172 2.421992 10.203761 29 C 9.283215 4.948126 10.949267 2.422092 8.983941 30 C 10.214383 5.202875 12.118761 2.791739 10.045996 31 C 11.476856 6.616593 13.395766 4.229655 11.165126 32 H 4.769651 4.230353 4.839222 5.697246 5.924820 33 H 3.245557 3.817819 6.101950 4.694176 3.888759 34 H 2.642639 4.446224 5.187800 5.973809 4.134747 35 H 6.321478 4.870492 5.692968 4.864236 6.511049 36 H 5.984265 5.798387 4.301782 6.375708 6.461951 37 H 6.875038 4.677484 5.930373 5.330654 7.535837 38 H 3.770729 5.622566 5.056354 5.623923 3.250714 39 H 4.679933 7.217279 3.372181 7.354277 4.237069 40 H 4.581967 8.525228 2.163095 9.987342 5.830080 41 H 5.641235 9.388977 2.141594 9.781056 5.299126 42 H 1.081186 6.863225 4.882284 8.275330 3.152559 43 H 7.558656 1.079931 9.797253 2.941660 8.489002 44 H 3.136003 8.552042 5.751033 8.775867 1.080514 45 H 9.163857 2.726649 11.317425 2.162043 9.695373 46 H 7.457094 4.031382 8.803729 2.146765 7.220761 47 H 10.970510 5.067832 13.169758 3.406303 11.140359 48 H 9.612611 5.890392 11.101028 3.406751 9.088431 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805412 6.152854 8.075669 7.531880 8.391885 33 H 5.793967 4.974051 6.893716 6.218456 7.075100 34 H 7.004472 6.441808 8.237033 7.763155 8.570200 35 H 6.184699 4.663345 7.125243 5.846758 6.979254 36 H 7.651414 6.350109 8.709231 7.585753 8.679473 37 H 6.461344 5.534588 7.555030 6.775371 7.690666 38 H 6.962712 5.268636 7.825771 6.358751 7.562024 39 H 8.745068 6.945772 9.631628 8.025417 9.311108 40 H 11.158247 10.231461 12.394074 11.563460 12.578622 41 H 11.162329 9.422296 12.094416 10.502074 11.793531 42 H 9.289251 8.602866 10.445429 9.838523 10.693836 43 H 2.915832 4.304331 4.246505 5.302459 5.276729 44 H 9.947870 8.450134 10.721559 9.342906 10.443882 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400800 3.328656 0.000000 34 H 9.948934 2.561723 1.782501 0.000000 35 H 8.227832 3.061641 4.270746 4.700124 0.000000 36 H 9.964094 2.502124 4.748384 4.521420 1.777446 37 H 9.003264 2.487970 4.909418 4.831386 1.774742 38 H 8.742592 4.038741 2.568721 3.507329 3.451259 39 H 10.468102 4.301948 4.513873 4.670640 3.444754 40 H 13.943660 4.520843 6.127501 4.696106 6.452384 41 H 12.943709 5.786635 6.577093 6.217059 5.483997 42 H 12.002986 4.678394 3.636193 2.534512 6.707330 43 H 6.618758 5.166375 4.632635 5.208061 5.933093 44 H 11.474930 6.864971 4.778419 5.186550 7.124944 45 H 4.587305 6.825598 5.997888 7.008162 6.640107 46 H 4.600529 5.593204 4.470914 5.942171 3.822981 47 H 2.674482 8.950905 7.788129 9.076906 8.139955 48 H 2.673190 8.068387 6.704371 8.303145 6.075093 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801581 0.000000 39 H 3.097203 4.633679 2.389005 0.000000 40 H 4.973716 6.199896 5.988070 4.955817 0.000000 41 H 4.461143 6.230689 4.723858 2.501634 4.297755 42 H 6.204807 6.991373 4.582102 5.345898 4.213232 43 H 6.842572 5.654556 6.600925 8.272237 9.366266 44 H 7.148842 8.296947 3.767697 4.597791 6.605419 45 H 7.951034 6.661110 7.482481 9.248831 11.197186 46 H 5.534223 4.945390 4.347672 5.924010 9.469615 47 H 9.689435 8.460525 8.859904 10.691181 13.301840 48 H 7.841346 7.199102 6.451501 8.004093 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127493 0.000000 43 H 10.431393 7.514584 0.000000 44 H 5.501820 4.169017 9.341489 0.000000 45 H 11.600508 9.311746 2.266642 10.393276 0.000000 46 H 8.400490 8.025057 4.774353 7.657002 4.295509 47 H 13.147518 11.272913 4.702306 11.668669 2.461120 48 H 10.446428 10.258374 6.322358 9.332935 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905883342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3039 819. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000824 -0.000002883 -0.000001975 2 9 0.000000526 -0.000002425 -0.000000155 3 9 -0.000000357 0.000001272 0.000000700 4 8 -0.000000269 0.000001411 0.000000698 5 7 0.000000045 -0.000001109 0.000003200 6 7 0.000000071 0.000000010 -0.000001649 7 7 -0.000000293 0.000000236 0.000004213 8 7 -0.000000323 -0.000001470 0.000005181 9 7 -0.000000530 0.000002725 -0.000001227 10 6 -0.000000157 0.000000044 0.000000287 11 6 0.000000213 -0.000000500 -0.000001574 12 6 0.000000179 -0.000001355 0.000001524 13 6 -0.000000148 0.000000311 0.000000393 14 6 -0.000000066 0.000001039 -0.000002730 15 6 0.000000336 -0.000001306 -0.000001637 16 6 0.000000211 -0.000000850 0.000000145 17 6 -0.000000371 0.000001915 0.000000817 18 6 0.000000314 -0.000001068 -0.000001623 19 6 0.000000199 -0.000000623 0.000000390 20 6 -0.000000535 0.000002276 0.000000779 21 6 0.000000358 -0.000002093 0.000003935 22 6 0.000000704 -0.000002993 -0.000001965 23 6 -0.000000268 0.000000974 0.000000610 24 6 0.000000149 -0.000000284 -0.000001636 25 6 -0.000000193 0.000000321 0.000005230 26 6 0.000000464 -0.000001116 -0.000002012 27 6 -0.000000175 0.000001343 -0.000001207 28 6 0.000000208 -0.000000327 -0.000002031 29 6 -0.000000312 0.000002105 -0.000000988 30 6 -0.000000218 0.000001261 -0.000001420 31 6 -0.000000412 0.000002085 -0.000001266 32 1 0.000000414 -0.000001417 -0.000001891 33 1 0.000000222 -0.000001455 0.000001591 34 1 0.000000521 -0.000002572 0.000001036 35 1 -0.000000283 0.000001996 -0.000002404 36 1 -0.000000143 0.000001476 -0.000002670 37 1 0.000000105 0.000000658 -0.000004011 38 1 -0.000000449 0.000001527 0.000001871 39 1 -0.000000703 0.000002918 0.000000852 40 1 0.000000314 -0.000001605 0.000000133 41 1 -0.000000819 0.000003489 0.000001044 42 1 0.000000443 -0.000003146 0.000003454 43 1 0.000000917 -0.000003784 -0.000002113 44 1 -0.000000622 0.000001056 0.000006233 45 1 0.000000660 -0.000002371 -0.000002482 46 1 -0.000000383 0.000001948 -0.000000794 47 1 0.000000330 -0.000000990 -0.000002275 48 1 -0.000000696 0.000003350 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000080 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 89 DE= 4.37D-11 DEPred=-8.54D-12 R=-5.11D+00 Trust test=-5.11D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00096 0.00235 0.00272 0.00445 0.00635 Eigenvalues --- 0.00845 0.00943 0.01313 0.01496 0.01528 Eigenvalues --- 0.01612 0.01845 0.01989 0.02080 0.02106 Eigenvalues --- 0.02148 0.02153 0.02186 0.02192 0.02201 Eigenvalues --- 0.02203 0.02212 0.02224 0.02240 0.02259 Eigenvalues --- 0.02275 0.02284 0.02310 0.02311 0.02482 Eigenvalues --- 0.02506 0.02779 0.02910 0.02991 0.04091 Eigenvalues --- 0.04891 0.05203 0.05302 0.05634 0.05705 Eigenvalues --- 0.05733 0.05844 0.06711 0.07165 0.07497 Eigenvalues --- 0.07834 0.08471 0.08835 0.09251 0.12448 Eigenvalues --- 0.14247 0.15091 0.15405 0.15944 0.15984 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16011 Eigenvalues --- 0.16033 0.16045 0.16103 0.16325 0.17294 Eigenvalues --- 0.17589 0.20237 0.20368 0.21282 0.22066 Eigenvalues --- 0.22514 0.22766 0.23061 0.23702 0.24074 Eigenvalues --- 0.24227 0.24390 0.24926 0.25007 0.25224 Eigenvalues --- 0.25443 0.25982 0.26614 0.26785 0.27965 Eigenvalues --- 0.28553 0.29282 0.29719 0.30959 0.31670 Eigenvalues --- 0.32600 0.33733 0.34092 0.34214 0.34562 Eigenvalues --- 0.34576 0.34638 0.34965 0.35014 0.35287 Eigenvalues --- 0.35453 0.35479 0.35553 0.35620 0.35678 Eigenvalues --- 0.35701 0.35875 0.35931 0.36239 0.36574 Eigenvalues --- 0.37095 0.39847 0.40808 0.42130 0.42701 Eigenvalues --- 0.43082 0.43517 0.44403 0.45999 0.46207 Eigenvalues --- 0.46588 0.46936 0.47304 0.47571 0.47735 Eigenvalues --- 0.48237 0.49377 0.50252 0.50796 0.52284 Eigenvalues --- 0.52898 0.53368 0.55322 0.56578 0.60634 Eigenvalues --- 0.63524 0.65866 1.30285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.36004615D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24165 0.75835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00611 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 -0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00001 0.00000 -0.00000 -1.01976 D11 1.05771 -0.00000 -0.00001 0.00000 -0.00000 1.05770 D12 3.12697 -0.00000 -0.00001 0.00000 -0.00000 3.12696 D13 1.96671 -0.00000 -0.00002 0.00001 -0.00001 1.96670 D14 -2.23901 -0.00000 -0.00002 0.00001 -0.00001 -2.23902 D15 -0.16975 -0.00000 -0.00002 0.00001 -0.00001 -0.16976 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00001 -0.00000 0.00000 -3.01911 D19 0.12975 0.00000 0.00001 -0.00000 0.00001 0.12975 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00988 -0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 -0.00000 2.20573 D54 1.10590 0.00000 -0.00000 0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 -0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 0.00000 -0.00000 -0.00001 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00000 -0.00001 -0.00002 0.18416 D91 0.19220 -0.00000 -0.00001 -0.00001 -0.00002 0.19219 D92 -2.94933 -0.00000 -0.00001 -0.00001 -0.00002 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.766241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549768 2.613157 2 9 0 -3.555810 -0.925781 1.739881 3 9 0 -6.938350 -0.987071 -1.492566 4 8 0 -0.783352 0.307719 -1.220963 5 7 0 -2.204892 2.004743 0.785065 6 7 0 1.569474 -1.036505 0.238548 7 7 0 -1.995511 2.742861 -0.324593 8 7 0 -3.831065 3.466076 0.764902 9 7 0 8.697607 0.778780 -1.731844 10 6 0 -1.506805 -0.179099 -0.116110 11 6 0 -0.867423 -1.537314 0.291548 12 6 0 -1.388676 0.834269 1.047760 13 6 0 -2.976216 -0.397396 -0.489825 14 6 0 -0.783725 -2.490943 -0.902946 15 6 0 0.499033 -1.348830 0.899829 16 6 0 -3.934697 -0.765130 0.452712 17 6 0 -3.419990 -0.236710 -1.803084 18 6 0 2.669534 -0.932279 1.066360 19 6 0 -5.270005 -0.969422 0.152020 20 6 0 -4.751628 -0.432633 -2.158583 21 6 0 -3.307943 2.438368 1.413204 22 6 0 2.416823 -1.173162 2.389461 23 6 0 -5.651475 -0.795730 -1.169786 24 6 0 3.974365 -0.574138 0.479066 25 6 0 -2.994503 3.608087 -0.292220 26 6 0 5.158472 -0.666092 1.222942 27 6 0 4.034982 -0.132629 -0.849041 28 6 0 6.375832 -0.316983 0.660364 29 6 0 5.247866 0.217491 -1.423051 30 6 0 6.421636 0.126959 -0.666856 31 6 0 7.682353 0.487996 -1.256641 32 1 0 -1.519059 -1.968850 1.058446 33 1 0 -0.344505 1.144790 1.133306 34 1 0 -1.720162 0.407365 1.994167 35 1 0 -0.125941 -2.073297 -1.665881 36 1 0 -1.773975 -2.651233 -1.335294 37 1 0 -0.383419 -3.454983 -0.582202 38 1 0 -1.027228 1.242332 -1.341104 39 1 0 -2.694794 0.040888 -2.558926 40 1 0 -5.980316 -1.250636 0.919210 41 1 0 -5.092950 -0.308914 -3.179135 42 1 0 -3.676138 1.985231 2.323184 43 1 0 3.096203 -1.142903 3.228376 44 1 0 -3.115929 4.364881 -1.053816 45 1 0 5.135628 -1.024016 2.246411 46 1 0 3.118271 -0.065550 -1.422786 47 1 0 7.289903 -0.391351 1.238471 48 1 0 5.291619 0.561327 -2.450357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445794 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530782 4.239651 6.295574 0.000000 5 N 4.975746 3.365208 6.045178 2.987443 0.000000 6 N 2.561234 5.341797 8.682296 3.077807 4.877879 7 N 5.885704 4.489490 6.301445 2.864040 1.349073 8 N 7.045472 4.507190 5.880638 4.817410 2.186399 9 N 9.345099 12.849305 15.737173 9.506391 11.256211 10 C 3.802520 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818187 12 C 3.569929 2.876331 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826757 14 C 3.953124 4.137477 6.363072 2.816672 5.008022 15 C 1.744472 4.162501 7.821067 2.981011 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282512 17 C 6.219882 3.611907 3.610861 2.754474 3.633055 18 C 2.534955 6.261675 9.942964 4.323408 5.697828 19 C 6.537328 2.337022 2.342722 4.862739 4.317560 20 C 7.374199 4.107457 2.352176 4.144209 4.592573 21 C 5.820732 3.389049 5.775550 4.225170 1.341384 22 C 1.715217 6.012944 10.130351 5.046711 5.833816 23 C 7.481095 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643091 11.097080 5.128707 6.702796 25 C 7.009250 5.000046 6.173349 4.079729 2.086802 26 C 4.698244 8.733462 12.402020 6.498172 7.845012 27 C 4.972983 8.059264 11.025344 4.852687 6.795196 28 C 6.073532 10.008672 13.503761 7.428564 8.890151 29 C 6.290370 9.424220 12.245802 6.035277 7.975816 30 C 6.755829 10.317464 13.431756 7.228524 8.947129 31 C 8.189495 11.716408 14.696817 8.467700 10.209148 32 H 2.789256 2.387614 6.069618 3.304503 4.041602 33 H 3.266065 3.868809 7.410724 2.536899 2.078901 34 H 3.218259 2.282881 6.428938 3.350314 2.061191 35 H 4.400734 4.967898 6.900640 2.509856 5.192262 36 H 4.818385 3.950800 5.428161 3.122467 5.134172 37 H 3.891543 4.674719 7.063036 3.837432 5.915724 38 H 5.159531 4.537280 6.319378 0.973350 2.547304 39 H 6.419171 4.489492 4.494617 2.348395 3.908837 40 H 6.954878 2.580167 2.608440 5.832431 4.986914 41 H 8.326441 5.190380 2.590350 4.773606 5.422986 42 H 5.678569 2.971314 5.834085 4.872703 2.128557 43 H 2.451321 6.819973 11.090709 6.078805 6.631670 44 H 7.964975 5.999112 6.591418 4.682886 3.127575 45 H 4.423836 8.706740 12.639709 6.987884 8.074165 46 H 4.905135 7.435443 10.098994 3.924630 6.123461 47 H 6.774301 10.870442 14.500228 8.468468 9.802957 48 H 7.116546 9.901847 12.364749 6.203305 8.291506 6 7 8 9 10 6 N 0.000000 7 N 5.225883 0.000000 8 N 7.050965 2.253730 0.000000 9 N 7.614984 10.962698 13.054613 0.000000 10 C 3.213164 2.969873 4.411991 10.375845 0.000000 11 C 2.488390 4.469017 5.834480 10.047299 1.555552 12 C 3.592391 2.427822 3.601622 10.462427 1.547728 13 C 4.647826 3.293979 4.151087 11.798481 1.531824 14 C 2.992648 5.403297 6.895946 10.063489 2.546876 15 C 1.296411 4.946099 6.476981 8.869557 2.534520 16 C 5.515017 4.082970 4.243974 12.912438 2.561572 17 C 5.450017 3.618414 4.524838 12.160281 2.551367 18 C 1.380677 6.099512 7.854565 6.862604 4.405374 19 C 6.840355 4.972978 4.703171 14.202090 3.854631 20 C 6.787284 4.587315 4.959248 13.510423 3.842506 21 C 6.102766 2.198893 1.322927 12.521134 3.526192 22 C 2.315838 6.493845 7.949706 7.761667 4.760348 23 C 7.360943 5.157718 5.021942 14.446147 4.320736 24 C 2.460718 6.876611 8.793735 5.387720 5.527523 25 C 6.533287 1.321987 1.355548 12.115400 4.072719 26 C 3.739939 8.074360 9.904362 4.831552 6.815874 27 C 2.842283 6.701517 8.799442 4.832192 5.590237 28 C 4.878188 8.967284 10.885918 3.509130 7.921988 29 C 4.226581 7.749233 9.887742 3.508719 6.891369 30 C 5.071181 8.820910 10.877385 2.595980 7.953437 31 C 6.475105 9.980691 12.062935 1.158064 9.283666 32 H 3.328744 4.933561 5.913541 10.941456 2.140781 33 H 3.036767 2.721235 4.204782 9.492251 2.159784 34 H 3.998583 3.302576 3.914425 11.070276 2.200621 35 H 2.752493 5.337577 7.093752 9.273279 2.810082 36 H 4.032738 5.492435 6.787040 11.026163 2.769338 37 H 3.215036 6.409249 7.848695 10.085210 3.494375 38 H 3.798849 2.054861 4.152325 9.743714 1.936768 39 H 5.212545 3.575178 4.906206 11.446194 2.725264 40 H 7.583435 5.777000 5.185602 15.052842 4.715123 41 H 7.523154 5.201526 5.603422 13.908889 4.717988 42 H 6.402580 3.226334 2.155260 13.077015 3.916693 43 H 3.358764 7.324500 8.677467 7.724789 5.770805 44 H 7.266236 2.101917 2.151048 12.364445 4.910838 45 H 4.092570 8.464784 10.136931 5.635981 7.100515 46 H 2.470133 5.936663 8.096397 5.651319 4.807455 47 H 5.842891 9.923979 11.780490 3.489070 8.902922 48 H 4.861855 7.898115 10.099446 3.487736 7.226030 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426071 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853317 5.829664 20 C 4.723400 4.816131 2.436818 4.643007 6.145140 21 C 4.797947 2.527898 3.431197 6.002860 5.394395 22 C 3.914093 4.506858 6.162546 4.777028 2.434704 23 C 5.056936 5.074038 2.788912 5.161389 6.512909 24 C 4.940221 5.573978 7.020012 5.312581 3.585404 25 C 5.598251 3.473945 4.010396 6.516033 6.180357 26 C 6.159378 6.719146 8.317386 6.569565 4.720265 27 C 5.225673 5.826561 7.025385 5.365118 4.128029 28 C 7.354589 7.858947 9.422856 7.643906 5.971500 29 C 6.589079 7.108377 8.299670 6.632210 5.513669 30 C 7.537820 8.027526 9.414133 7.669835 6.301561 31 C 8.921740 9.365562 10.722734 8.981852 7.721682 32 H 1.094982 2.806171 2.643846 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034242 35 H 2.160695 4.172804 3.509391 1.090494 2.738305 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685505 3.766778 3.750383 39 H 3.735667 3.917088 2.133652 3.578355 4.908649 40 H 5.159246 5.044454 3.426079 5.644747 6.480123 41 H 5.604434 5.735430 3.423563 5.339635 6.999261 42 H 4.942140 2.860751 3.752308 6.229774 5.529372 43 H 4.948824 5.364554 7.159265 5.825708 3.494256 44 H 6.457685 4.457045 4.797592 7.243222 7.037840 45 H 6.334161 6.888870 8.583802 6.863604 4.839091 46 H 4.581571 5.217839 6.174408 4.623671 3.728506 47 H 8.291675 8.766770 10.410583 8.612632 6.866393 48 H 7.060888 7.545704 8.551019 6.972850 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402611 4.184866 6.871084 4.129564 4.804637 22 C 6.652766 7.247259 1.368387 8.008432 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745873 1.475047 9.258595 9.117026 25 C 4.534746 4.152856 7.385254 5.131165 4.785209 26 C 9.126269 9.106657 2.508024 10.487708 10.473743 27 C 8.100025 7.516491 2.484482 9.396017 8.888724 28 C 10.322353 10.101146 3.778898 11.675171 11.479556 29 C 9.423561 8.688064 3.763899 10.701179 10.047564 30 C 10.454802 9.913670 4.266649 11.771452 11.286284 31 C 11.808813 11.139381 5.704549 13.109996 12.500598 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123164 4.470966 3.661028 5.449162 5.722546 34 H 2.941938 4.209913 4.682403 4.229709 5.209676 35 H 4.550424 3.773942 4.072068 5.566391 4.932698 36 H 3.379803 2.959411 5.335496 4.154854 3.803472 37 H 4.573613 4.590054 4.289791 5.531349 5.540833 38 H 3.962456 2.850667 4.918420 5.012228 4.164725 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336166 4.693476 7.096409 3.998042 5.204708 43 H 7.568393 8.282363 2.213758 8.915577 9.545274 44 H 5.408977 4.672098 8.125678 5.877829 5.187694 45 H 9.249604 9.498256 2.735426 10.614455 10.840274 46 H 7.331525 6.551547 2.673655 8.582551 7.912740 47 H 11.258276 11.134486 4.655109 12.620057 12.511600 48 H 9.762797 8.771998 4.633949 10.984692 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838799 0.000000 23 C 4.756403 8.826559 0.000000 24 C 7.935983 2.536607 9.768552 0.000000 25 C 2.091640 7.702870 5.217589 8.164007 0.000000 26 C 9.019648 3.022337 11.072349 1.401398 9.329272 27 C 8.102242 3.766835 9.714424 1.400883 7.982272 28 C 10.096249 4.404154 12.175170 2.421992 10.203763 29 C 9.283238 4.948128 10.949265 2.422092 8.983962 30 C 10.214400 5.202875 12.118759 2.791740 10.046008 31 C 11.476874 6.616594 13.395764 4.229656 11.165139 32 H 4.769647 4.230354 4.839224 5.697246 5.924818 33 H 3.245559 3.817821 6.101950 4.694186 3.888759 34 H 2.642639 4.446231 5.187800 5.973819 4.134747 35 H 6.321473 4.870492 5.692962 4.864235 6.511047 36 H 5.984257 5.798386 4.301777 6.375707 6.461949 37 H 6.875033 4.677483 5.930371 5.330650 7.535835 38 H 3.770726 5.622562 5.056354 5.623923 3.250712 39 H 4.679923 7.217277 3.372181 7.354273 4.237062 40 H 4.581959 8.525233 2.163095 9.987345 5.830080 41 H 5.641222 9.388977 2.141594 9.781052 5.299119 42 H 1.081186 6.863236 4.882268 8.275345 3.152559 43 H 7.558667 1.079931 9.797256 2.941661 8.489005 44 H 3.136003 8.552043 5.751031 8.775871 1.080514 45 H 9.163855 2.726647 11.317425 2.162044 9.695363 46 H 7.457123 4.031384 8.803728 2.146765 7.220789 47 H 10.970514 5.067831 13.169757 3.406303 11.140355 48 H 9.612640 5.890394 11.101026 3.406751 9.088460 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152852 8.075670 7.531879 8.391884 33 H 5.793969 4.974073 6.893721 6.218477 7.075113 34 H 7.004476 6.441825 8.237040 7.763172 8.570212 35 H 6.184702 4.663336 7.125244 5.846750 6.979251 36 H 7.651416 6.350102 8.709233 7.585745 8.679470 37 H 6.461347 5.534574 7.555031 6.775357 7.690659 38 H 6.962707 5.268644 7.825767 6.358759 7.562026 39 H 8.745063 6.945769 9.631623 8.025413 9.311103 40 H 11.158250 10.231464 12.394076 11.563463 12.578624 41 H 11.162325 9.422291 12.094412 10.502067 11.793525 42 H 9.289261 8.602889 10.445442 9.838548 10.693855 43 H 2.915830 4.304334 4.246504 5.302462 5.276731 44 H 9.947866 8.450152 10.721558 9.342926 10.443892 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400814 3.328654 0.000000 34 H 9.948947 2.561721 1.782501 0.000000 35 H 8.227828 3.061641 4.270750 4.700125 0.000000 36 H 9.964090 2.502123 4.748385 4.521419 1.777446 37 H 9.003257 2.487971 4.909419 4.831386 1.774742 38 H 8.742594 4.038741 2.568721 3.507329 3.451260 39 H 10.468097 4.301951 4.513872 4.670640 3.444752 40 H 13.943662 4.520844 6.127501 4.696106 6.452378 41 H 12.943702 5.786638 6.577092 6.217059 5.483992 42 H 12.003007 4.678387 3.636197 2.534513 6.707323 43 H 6.618760 5.166375 4.632637 5.208068 5.933093 44 H 11.474942 6.864969 4.778419 5.186551 7.124942 45 H 4.587305 6.825601 5.997881 7.008162 6.640115 46 H 4.600529 5.593201 4.470945 5.942192 3.822964 47 H 2.674482 8.950906 7.788130 9.076909 8.139960 48 H 2.673190 8.068385 6.704398 8.303166 6.075080 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801582 0.000000 39 H 3.097208 4.633682 2.389004 0.000000 40 H 4.973707 6.199891 5.988071 4.955817 0.000000 41 H 4.461143 6.230690 4.723857 2.501634 4.297755 42 H 6.204794 6.991365 4.582098 5.345886 4.213219 43 H 6.842571 5.654555 6.600922 8.272235 9.366272 44 H 7.148841 8.296946 3.767695 4.597785 6.605421 45 H 7.951042 6.661121 7.482472 9.248827 11.197189 46 H 5.534210 4.945368 4.347687 5.924008 9.469618 47 H 9.689439 8.460529 8.859897 10.691176 13.301842 48 H 7.841334 7.199083 6.451514 8.004089 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127477 0.000000 43 H 10.431393 7.514598 0.000000 44 H 5.501814 4.169017 9.341491 0.000000 45 H 11.600506 9.311749 2.266637 10.393263 0.000000 46 H 8.400485 8.025085 4.774357 7.657031 4.295509 47 H 13.147513 11.272923 4.702305 11.668662 2.461119 48 H 10.446421 10.258404 6.322362 9.332964 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905780872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2433 728. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000764 -0.000002991 -0.000001943 2 9 0.000000523 -0.000002403 -0.000000117 3 9 -0.000000318 0.000001284 0.000000724 4 8 -0.000000323 0.000001374 0.000000689 5 7 0.000000068 -0.000001200 0.000003170 6 7 0.000000156 -0.000000094 -0.000001583 7 7 -0.000000365 0.000000143 0.000003848 8 7 -0.000000051 -0.000001321 0.000005266 9 7 -0.000000506 0.000002762 -0.000001212 10 6 0.000000008 0.000000004 0.000000291 11 6 0.000000182 -0.000000493 -0.000001559 12 6 0.000000198 -0.000001433 0.000001489 13 6 -0.000000107 0.000000365 0.000000415 14 6 -0.000000060 0.000001027 -0.000002745 15 6 0.000000364 -0.000001199 -0.000001688 16 6 0.000000140 -0.000000880 0.000000238 17 6 -0.000000471 0.000001917 0.000000684 18 6 0.000000274 -0.000001080 -0.000001749 19 6 0.000000129 -0.000000592 0.000000304 20 6 -0.000000531 0.000002258 0.000000835 21 6 0.000000189 -0.000001910 0.000004010 22 6 0.000000753 -0.000002895 -0.000001958 23 6 -0.000000243 0.000000981 0.000000595 24 6 0.000000163 -0.000000295 -0.000001642 25 6 -0.000000338 0.000000246 0.000005399 26 6 0.000000371 -0.000001169 -0.000002048 27 6 -0.000000229 0.000001331 -0.000001096 28 6 0.000000221 -0.000000381 -0.000001938 29 6 -0.000000413 0.000002154 -0.000001003 30 6 -0.000000209 0.000001275 -0.000001402 31 6 -0.000000332 0.000002086 -0.000001338 32 1 0.000000414 -0.000001423 -0.000001907 33 1 0.000000226 -0.000001425 0.000001593 34 1 0.000000491 -0.000002590 0.000001051 35 1 -0.000000279 0.000002006 -0.000002397 36 1 -0.000000144 0.000001475 -0.000002667 37 1 0.000000107 0.000000667 -0.000004008 38 1 -0.000000448 0.000001555 0.000001890 39 1 -0.000000670 0.000002885 0.000000860 40 1 0.000000331 -0.000001586 0.000000142 41 1 -0.000000808 0.000003472 0.000001059 42 1 0.000000479 -0.000003127 0.000003498 43 1 0.000000923 -0.000003750 -0.000002109 44 1 -0.000000601 0.000001013 0.000006239 45 1 0.000000669 -0.000002409 -0.000002521 46 1 -0.000000373 0.000001979 -0.000000777 47 1 0.000000359 -0.000001014 -0.000002299 48 1 -0.000000684 0.000003401 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000052 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= -2.23D-11 DEPred=-1.77D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00252 0.00374 0.00474 0.00588 Eigenvalues --- 0.00885 0.00931 0.01269 0.01499 0.01513 Eigenvalues --- 0.01603 0.01847 0.01973 0.02080 0.02105 Eigenvalues --- 0.02148 0.02153 0.02187 0.02192 0.02199 Eigenvalues --- 0.02203 0.02213 0.02224 0.02239 0.02258 Eigenvalues --- 0.02274 0.02285 0.02308 0.02313 0.02468 Eigenvalues --- 0.02504 0.02762 0.02835 0.03009 0.04096 Eigenvalues --- 0.04872 0.05149 0.05271 0.05634 0.05689 Eigenvalues --- 0.05723 0.05841 0.06695 0.07012 0.07122 Eigenvalues --- 0.07752 0.08454 0.08736 0.09227 0.12174 Eigenvalues --- 0.13865 0.14875 0.15324 0.15943 0.15984 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16011 Eigenvalues --- 0.16033 0.16043 0.16103 0.16321 0.17276 Eigenvalues --- 0.17527 0.19887 0.20356 0.20862 0.22071 Eigenvalues --- 0.22464 0.22777 0.23058 0.23726 0.24055 Eigenvalues --- 0.24230 0.24377 0.24924 0.25005 0.25175 Eigenvalues --- 0.25457 0.25970 0.26621 0.26790 0.27961 Eigenvalues --- 0.28265 0.29296 0.29666 0.30959 0.31472 Eigenvalues --- 0.32569 0.33629 0.34087 0.34205 0.34555 Eigenvalues --- 0.34578 0.34642 0.34958 0.34984 0.35264 Eigenvalues --- 0.35449 0.35478 0.35531 0.35618 0.35666 Eigenvalues --- 0.35698 0.35876 0.35929 0.36232 0.36588 Eigenvalues --- 0.37063 0.39806 0.40828 0.42103 0.42584 Eigenvalues --- 0.42820 0.43408 0.44388 0.45834 0.46110 Eigenvalues --- 0.46550 0.46816 0.47272 0.47540 0.47683 Eigenvalues --- 0.48167 0.49302 0.50021 0.50767 0.52304 Eigenvalues --- 0.52898 0.53299 0.55295 0.56565 0.60439 Eigenvalues --- 0.63553 0.65892 1.30264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.91506732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22621 0.77379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 -0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 -0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 -0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79212 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 -0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 -0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 0.00000 -0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00001 -0.00001 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00001 -0.00001 -3.13857 D3 -0.00610 0.00000 -0.00000 0.00001 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 -0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 -0.00000 0.00000 0.00000 -0.82199 D7 1.29999 0.00000 -0.00000 0.00000 0.00000 1.30000 D8 3.02898 0.00000 0.00000 -0.00002 -0.00001 3.02897 D9 0.01396 0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01976 0.00000 0.00000 -0.00001 -0.00001 -1.01977 D11 1.05770 0.00000 0.00000 -0.00002 -0.00001 1.05769 D12 3.12696 0.00000 0.00000 -0.00001 -0.00001 3.12695 D13 1.96670 0.00000 0.00001 -0.00004 -0.00003 1.96667 D14 -2.23902 0.00000 0.00001 -0.00004 -0.00003 -2.23905 D15 -0.16976 0.00000 0.00001 -0.00004 -0.00003 -0.16978 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 -0.00000 0.00002 0.00001 -3.01909 D19 0.12975 0.00000 -0.00000 0.00002 0.00002 0.12977 D20 -0.00441 0.00000 -0.00000 0.00001 0.00000 -0.00440 D21 3.14052 0.00000 -0.00000 0.00001 0.00001 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 -0.00001 -0.00000 -0.92972 D31 1.22382 0.00000 0.00000 -0.00001 -0.00000 1.22382 D32 -3.00989 0.00000 0.00000 -0.00001 -0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 -0.00001 -0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 -0.00001 -0.00000 -0.84227 D35 1.20721 0.00000 0.00000 -0.00001 -0.00000 1.20720 D36 1.16423 0.00000 0.00000 -0.00001 -0.00000 1.16422 D37 -2.96542 0.00000 0.00000 -0.00001 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00000 -0.91595 D39 1.29037 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 0.00000 0.00000 -0.00001 -0.00000 0.09973 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00001 -0.00000 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00000 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96503 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 0.00000 0.00001 0.00001 0.00002 -2.95747 D90 0.18416 0.00000 0.00001 0.00001 0.00002 0.18418 D91 0.19219 0.00000 0.00001 0.00001 0.00002 0.19221 D92 -2.94934 0.00000 0.00001 0.00001 0.00002 -2.94932 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 -0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 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 0.000020 0.000004 NO Predicted change in Energy=-5.389836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758488 -1.549760 2.613166 2 9 0 -3.555810 -0.925783 1.739883 3 9 0 -6.938345 -0.987074 -1.492568 4 8 0 -0.783348 0.307721 -1.220955 5 7 0 -2.204897 2.004748 0.785063 6 7 0 1.569475 -1.036497 0.238554 7 7 0 -1.995504 2.742870 -0.324590 8 7 0 -3.831090 3.466058 0.764868 9 7 0 8.697607 0.778771 -1.731854 10 6 0 -1.506804 -0.179095 -0.116103 11 6 0 -0.867422 -1.537309 0.291559 12 6 0 -1.388680 0.834276 1.047765 13 6 0 -2.976214 -0.397394 -0.489821 14 6 0 -0.783724 -2.490941 -0.902932 15 6 0 0.499036 -1.348823 0.899838 16 6 0 -3.934696 -0.765132 0.452714 17 6 0 -3.419986 -0.236707 -1.803081 18 6 0 2.669537 -0.932276 1.066363 19 6 0 -5.270003 -0.969425 0.152019 20 6 0 -4.751623 -0.432632 -2.158582 21 6 0 -3.307968 2.438356 1.413179 22 6 0 2.416831 -1.173163 2.389464 23 6 0 -5.651472 -0.795732 -1.169787 24 6 0 3.974368 -0.574137 0.479066 25 6 0 -2.994508 3.608083 -0.292236 26 6 0 5.158480 -0.666123 1.222930 27 6 0 4.034978 -0.132597 -0.849031 28 6 0 6.375840 -0.317016 0.660349 29 6 0 5.247862 0.217521 -1.423044 30 6 0 6.421637 0.126956 -0.666861 31 6 0 7.682354 0.487989 -1.256649 32 1 0 -1.519057 -1.968842 1.058459 33 1 0 -0.344510 1.144799 1.133313 34 1 0 -1.720168 0.407374 1.994172 35 1 0 -0.125941 -2.073298 -1.665869 36 1 0 -1.773975 -2.651233 -1.335278 37 1 0 -0.383417 -3.454980 -0.582185 38 1 0 -1.027222 1.242335 -1.341097 39 1 0 -2.694790 0.040893 -2.558922 40 1 0 -5.980315 -1.250641 0.919208 41 1 0 -5.092944 -0.308912 -3.179134 42 1 0 -3.676174 1.985213 2.323151 43 1 0 3.096213 -1.142907 3.228378 44 1 0 -3.115929 4.364876 -1.053834 45 1 0 5.135641 -1.024072 2.246391 46 1 0 3.118263 -0.065495 -1.422766 47 1 0 7.289915 -0.391410 1.238446 48 1 0 5.291610 0.561380 -2.450341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445800 0.000000 3 F 8.741562 4.679107 0.000000 4 O 4.530781 4.239651 6.295574 0.000000 5 N 4.975754 3.365212 6.045175 2.987442 0.000000 6 N 2.561234 5.341797 8.682294 3.077802 4.877880 7 N 5.885707 4.489500 6.301454 2.864043 1.349073 8 N 7.045485 4.507183 5.880598 4.817397 2.186399 9 N 9.345099 12.849307 15.737169 9.506389 11.256220 10 C 3.802523 2.863678 5.661194 1.407507 2.463453 11 C 2.834360 3.114328 6.351534 2.387237 3.818186 12 C 3.569936 2.876332 6.369410 2.406403 1.450939 13 C 4.990438 2.363622 4.129371 2.416693 2.826755 14 C 3.953123 4.137469 6.363069 2.816673 5.008021 15 C 1.744472 4.162501 7.821068 2.981008 4.309392 16 C 5.225817 1.351358 3.585428 3.726013 3.282513 17 C 6.219886 3.611906 3.610862 2.754474 3.633050 18 C 2.534955 6.261679 9.942964 4.323406 5.697837 19 C 6.537334 2.337022 2.342722 4.862739 4.317560 20 C 7.374203 4.107456 2.352176 4.144209 4.592568 21 C 5.820747 3.389040 5.775516 4.225160 1.341385 22 C 1.715217 6.012952 10.130356 5.046711 5.833830 23 C 7.481100 3.588159 1.340464 4.991879 4.852113 24 C 3.980968 7.643094 11.097079 5.128704 6.702804 25 C 7.009257 5.000051 6.173339 4.079722 2.086802 26 C 4.698244 8.733471 12.402020 6.498174 7.845036 27 C 4.972982 8.059261 11.025339 4.852678 6.795186 28 C 6.073532 10.008679 13.503761 7.428565 8.890173 29 C 6.290369 9.424218 12.245796 6.035269 7.975809 30 C 6.755828 10.317467 13.431752 7.228520 8.947137 31 C 8.189494 11.716411 14.696813 8.467697 10.209156 32 H 2.789256 2.387609 6.069621 3.304503 4.041601 33 H 3.266070 3.868809 7.410722 2.536900 2.078901 34 H 3.218270 2.282882 6.428936 3.350314 2.061191 35 H 4.400732 4.967891 6.900635 2.509858 5.192262 36 H 4.818383 3.950789 5.428157 3.122470 5.134169 37 H 3.891539 4.674711 7.063033 3.837433 5.915723 38 H 5.159530 4.537282 6.319382 0.973350 2.547302 39 H 6.419174 4.489492 4.494617 2.348396 3.908830 40 H 6.954885 2.580167 2.608439 5.832431 4.986916 41 H 8.326446 5.190380 2.590350 4.773607 5.422979 42 H 5.678589 2.971293 5.834035 4.872690 2.128557 43 H 2.451321 6.819983 11.090715 6.078806 6.631687 44 H 7.964981 5.999119 6.591413 4.682880 3.127576 45 H 4.423838 8.706752 12.639712 6.987889 8.074200 46 H 4.905133 7.435435 10.098987 3.924613 6.123434 47 H 6.774302 10.870453 14.500229 8.468472 9.802988 48 H 7.116545 9.901842 12.364741 6.203293 8.291487 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050965 2.253729 0.000000 9 N 7.614984 10.962696 13.054631 0.000000 10 C 3.213162 2.969877 4.411979 10.375846 0.000000 11 C 2.488390 4.469019 5.834469 10.047298 1.555552 12 C 3.592394 2.427822 3.601621 10.462436 1.547729 13 C 4.647824 3.293987 4.151062 11.798479 1.531824 14 C 2.992648 5.403301 6.895928 10.063487 2.546875 15 C 1.296412 4.946099 6.476981 8.869557 2.534520 16 C 5.515015 4.082982 4.243953 12.912438 2.561572 17 C 5.450014 3.618419 4.524802 12.160277 2.551367 18 C 1.380677 6.099513 7.854578 6.862604 4.405376 19 C 6.840354 4.972990 4.703143 14.202088 3.854631 20 C 6.787282 4.587322 4.959206 13.510418 3.842506 21 C 6.102769 2.198893 1.322927 12.521154 3.526180 22 C 2.315838 6.493851 7.949729 7.761667 4.760352 23 C 7.360941 5.157728 5.021905 14.446143 4.320736 24 C 2.460718 6.876610 8.793750 5.387720 5.527525 25 C 6.533283 1.321987 1.355548 12.115406 4.072714 26 C 3.739937 8.074375 9.904399 4.831552 6.815880 27 C 2.842285 6.701497 8.799433 4.832192 5.590232 28 C 4.878187 8.967296 10.885954 3.509129 7.921993 29 C 4.226582 7.749215 9.887736 3.508719 6.891365 30 C 5.071181 8.820908 10.877402 2.595980 7.953438 31 C 6.475105 9.980689 12.062953 1.158064 9.283667 32 H 3.328745 4.933564 5.913530 10.941456 2.140781 33 H 3.036772 2.721230 4.204788 9.492262 2.159784 34 H 3.998588 3.302576 3.914426 11.070287 2.200621 35 H 2.752493 5.337581 7.093735 9.273277 2.810082 36 H 4.032738 5.492441 6.787016 11.026161 2.769338 37 H 3.215037 6.409253 7.848679 10.085206 3.494374 38 H 3.798842 2.054863 4.152314 9.743710 1.936768 39 H 5.212542 3.575181 4.906171 11.446188 2.725265 40 H 7.583434 5.777013 5.185579 15.052842 4.715123 41 H 7.523151 5.201531 5.603376 13.908882 4.717988 42 H 6.402586 3.226334 2.155260 13.077043 3.916677 43 H 3.358764 7.324508 8.677498 7.724789 5.770810 44 H 7.266230 2.101917 2.151048 12.364445 4.910835 45 H 4.092567 8.464810 10.136984 5.635981 7.100524 46 H 2.470137 5.936625 8.096365 5.651319 4.807444 47 H 5.842889 9.924001 11.780539 3.489069 8.902929 48 H 4.861857 7.898085 10.099425 3.487736 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059511 0.000000 15 C 1.507560 2.889857 3.861829 2.489957 0.000000 16 C 3.167080 3.065026 1.393661 3.839897 4.494284 17 C 3.548896 3.660673 1.395495 3.583534 4.888895 18 C 3.671031 4.426080 5.880673 4.269962 2.216375 19 C 4.441248 4.372684 2.449622 4.853311 5.829664 20 C 4.723402 4.816129 2.436818 4.643007 6.145141 21 C 4.797938 2.527897 3.431174 6.002845 5.394397 22 C 3.914093 4.506870 6.162550 4.777024 2.434704 23 C 5.056936 5.074037 2.788912 5.161386 6.512910 24 C 4.940221 5.573987 7.020012 5.312579 3.585403 25 C 5.598247 3.473944 4.010389 6.516027 6.180356 26 C 6.159375 6.719165 8.317390 6.569554 4.720263 27 C 5.225676 5.826556 7.025380 5.365127 4.128030 28 C 7.354587 7.858965 9.422858 7.643896 5.971499 29 C 6.589080 7.108373 8.299665 6.632218 5.513670 30 C 7.537819 8.027534 9.414132 7.669833 6.301561 31 C 8.921740 9.365570 10.722733 8.981850 7.721682 32 H 1.094982 2.806169 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190204 2.642769 34 H 2.721738 1.089870 2.897503 4.203614 3.034248 35 H 2.160695 4.172806 3.509387 1.090494 2.738305 36 H 2.170084 4.239825 2.690718 1.092343 3.443631 37 H 2.162210 4.697341 4.009982 1.092015 2.722318 38 H 3.227618 2.450270 2.685508 3.766779 3.750379 39 H 3.735671 3.917087 2.133653 3.578360 4.908650 40 H 5.159244 5.044454 3.426079 5.644740 6.480124 41 H 5.604437 5.735427 3.423563 5.339637 6.999262 42 H 4.942127 2.860751 3.752276 6.229754 5.529376 43 H 4.948824 5.364568 7.159271 5.825704 3.494256 44 H 6.457682 4.457044 4.797588 7.243216 7.037838 45 H 6.334156 6.888899 8.583808 6.863586 4.839088 46 H 4.581575 5.217820 6.174398 4.623691 3.728508 47 H 8.291672 8.766794 10.410588 8.612617 6.866392 48 H 7.060891 7.545693 8.551011 6.972863 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634787 6.767556 0.000000 19 C 1.383907 2.789598 7.992103 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402590 4.184835 6.871100 4.129537 4.804601 22 C 6.652772 7.247262 1.368387 8.008438 8.521728 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911413 7.745871 1.475047 9.258596 9.117024 25 C 4.534745 4.152841 7.385259 5.131162 4.785193 26 C 9.126274 9.106657 2.508024 10.487712 10.473742 27 C 8.100021 7.516485 2.484482 9.396013 8.888718 28 C 10.322357 10.101145 3.778898 11.675174 11.479554 29 C 9.423557 8.688057 3.763899 10.701175 10.047557 30 C 10.454802 9.913666 4.266649 11.771451 11.286280 31 C 11.808814 11.139377 5.704548 13.109995 12.500592 32 H 2.766073 3.847367 4.314957 3.986235 4.812357 33 H 4.123165 4.470964 3.661038 5.449162 5.722544 34 H 2.941938 4.209911 4.682414 4.229708 5.209674 35 H 4.550418 3.773940 4.072066 5.566384 4.932695 36 H 3.379794 2.959413 5.335494 4.154846 3.803473 37 H 4.573607 4.590056 4.289788 5.531344 5.540834 38 H 3.962459 2.850669 4.918417 5.012232 4.164728 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656960 1.082684 3.413447 41 H 3.839270 2.167378 8.869552 3.400619 1.083205 42 H 3.336131 4.693437 7.096430 3.997998 5.204661 43 H 7.568401 8.282368 2.213758 8.915584 9.545279 44 H 5.408979 4.672086 8.125680 5.877830 5.187682 45 H 9.249612 9.498258 2.735426 10.614462 10.840275 46 H 7.331517 6.551538 2.673655 8.582543 7.912732 47 H 11.258282 11.134486 4.655109 12.620062 12.511600 48 H 9.762790 8.771988 4.633949 10.984685 10.096519 21 22 23 24 25 21 C 0.000000 22 C 6.838824 0.000000 23 C 4.756369 8.826563 0.000000 24 C 7.936000 2.536607 9.768552 0.000000 25 C 2.091641 7.702883 5.217580 8.164012 0.000000 26 C 9.019685 3.022339 11.072350 1.401398 9.329296 27 C 8.102238 3.766833 9.714419 1.400883 7.982254 28 C 10.096285 4.404155 12.175171 2.421992 10.203785 29 C 9.283237 4.948126 10.949260 2.422092 8.983946 30 C 10.214419 5.202875 12.118756 2.791739 10.046013 31 C 11.476894 6.616593 13.395760 4.229655 11.165144 32 H 4.769636 4.230353 4.839227 5.697246 5.924815 33 H 3.245566 3.817835 6.101949 4.694197 3.888759 34 H 2.642641 4.446247 5.187798 5.973830 4.134748 35 H 6.321460 4.870489 5.692957 4.864233 6.511039 36 H 5.984235 5.798383 4.301773 6.375705 6.461940 37 H 6.875019 4.677476 5.930369 5.330647 7.535829 38 H 3.770717 5.622563 5.056357 5.623919 3.250706 39 H 4.679894 7.217279 3.372181 7.354271 4.237043 40 H 4.581937 8.525240 2.163095 9.987346 5.830081 41 H 5.641185 9.388980 2.141594 9.781049 5.299100 42 H 1.081186 6.863268 4.882220 8.275368 3.152559 43 H 7.558698 1.079931 9.797263 2.941661 8.489023 44 H 3.136003 8.552053 5.751026 8.775873 1.080514 45 H 9.163906 2.726651 11.317429 2.162043 9.695401 46 H 7.457097 4.031382 8.803720 2.146765 7.220750 47 H 10.970562 5.067833 13.169759 3.406303 11.140389 48 H 9.612625 5.890392 11.101018 3.406752 9.088430 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805411 6.152855 8.075668 7.531881 8.391884 33 H 5.793993 4.974067 6.893743 6.218474 7.075123 34 H 7.004499 6.441823 8.237061 7.763173 8.570223 35 H 6.184691 4.663346 7.125235 5.846757 6.979249 36 H 7.651406 6.350110 8.709223 7.585752 8.679468 37 H 6.461330 5.534587 7.555015 6.775367 7.690656 38 H 6.962711 5.268628 7.825770 6.358745 7.562021 39 H 8.745063 6.945762 9.631621 8.025406 9.311098 40 H 11.158255 10.231461 12.394080 11.563460 12.578625 41 H 11.162323 9.422284 12.094408 10.502059 11.793518 42 H 9.289305 8.602891 10.445485 9.838553 10.693881 43 H 2.915834 4.304331 4.246507 5.302459 5.276730 44 H 9.947886 8.450129 10.721577 9.342905 10.443892 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400825 3.328653 0.000000 34 H 9.948958 2.561720 1.782501 0.000000 35 H 8.227827 3.061641 4.270755 4.700127 0.000000 36 H 9.964088 2.502123 4.748386 4.521417 1.777446 37 H 9.003253 2.487971 4.909421 4.831387 1.774742 38 H 8.742590 4.038741 2.568719 3.507329 3.451261 39 H 10.468091 4.301957 4.513871 4.670638 3.444754 40 H 13.943662 4.520844 6.127502 4.696106 6.452370 41 H 12.943695 5.786643 6.577090 6.217056 5.483990 42 H 12.003034 4.678371 3.636207 2.534515 6.707306 43 H 6.618760 5.166375 4.632652 5.208086 5.933090 44 H 11.474942 6.864967 4.778418 5.186552 7.124935 45 H 4.587305 6.825597 5.997915 7.008192 6.640098 46 H 4.600529 5.593206 4.470922 5.942179 3.822988 47 H 2.674482 8.950903 7.788159 9.076936 8.139946 48 H 2.673190 8.068388 6.704386 8.303159 6.075095 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964536 4.801583 0.000000 39 H 3.097216 4.633688 2.389005 0.000000 40 H 4.973697 6.199884 5.988075 4.955817 0.000000 41 H 4.461147 6.230693 4.723859 2.501634 4.297755 42 H 6.204764 6.991347 4.582088 5.345852 4.213178 43 H 6.842567 5.654546 6.600923 8.272239 9.366281 44 H 7.148835 8.296941 3.767689 4.597769 6.605425 45 H 7.951024 6.661092 7.482482 9.248828 11.197197 46 H 5.534229 4.945397 4.347658 5.923998 9.469611 47 H 9.689425 8.460507 8.859905 10.691175 13.301849 48 H 7.841348 7.199103 6.451492 8.004079 11.903511 41 42 43 44 45 41 H 0.000000 42 H 6.127430 0.000000 43 H 10.431397 7.514639 0.000000 44 H 5.501798 4.169017 9.341505 0.000000 45 H 11.600505 9.311808 2.266646 10.393298 0.000000 46 H 8.400476 8.025066 4.774352 7.656987 4.295509 47 H 13.147510 11.272978 4.702309 11.668693 2.461120 48 H 10.446411 10.258396 6.322358 9.332926 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909735659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3344 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2883 1273. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000783 -0.000003432 -0.000002052 2 9 0.000000462 -0.000002405 -0.000000068 3 9 -0.000000336 0.000001279 0.000000703 4 8 -0.000000438 0.000001469 0.000000692 5 7 -0.000000141 -0.000001037 0.000002899 6 7 0.000000070 -0.000000443 -0.000001521 7 7 -0.000000260 -0.000000027 0.000003942 8 7 0.000000028 -0.000000948 0.000005618 9 7 -0.000000483 0.000002760 -0.000001226 10 6 0.000000066 -0.000000048 0.000000326 11 6 0.000000119 -0.000000298 -0.000001504 12 6 0.000000259 -0.000001296 0.000001467 13 6 -0.000000276 0.000000351 0.000000339 14 6 -0.000000041 0.000000924 -0.000002782 15 6 0.000000391 -0.000000840 -0.000001728 16 6 0.000000343 -0.000000841 0.000000157 17 6 -0.000000448 0.000001942 0.000000784 18 6 0.000000326 -0.000001203 -0.000001716 19 6 0.000000055 -0.000000597 0.000000256 20 6 -0.000000468 0.000002260 0.000000796 21 6 0.000000381 -0.000002120 0.000003935 22 6 0.000000707 -0.000002549 -0.000001845 23 6 -0.000000267 0.000000976 0.000000644 24 6 0.000000191 -0.000000343 -0.000001628 25 6 -0.000000396 -0.000000097 0.000005292 26 6 0.000000509 -0.000001075 -0.000002039 27 6 -0.000000209 0.000001348 -0.000001294 28 6 0.000000127 -0.000000233 -0.000002128 29 6 -0.000000154 0.000002017 -0.000000812 30 6 0.000000005 0.000001340 -0.000001537 31 6 -0.000000735 0.000001990 -0.000001154 32 1 0.000000459 -0.000001429 -0.000001920 33 1 0.000000171 -0.000001425 0.000001621 34 1 0.000000469 -0.000002617 0.000001009 35 1 -0.000000273 0.000002020 -0.000002382 36 1 -0.000000127 0.000001467 -0.000002655 37 1 0.000000116 0.000000664 -0.000004033 38 1 -0.000000424 0.000001529 0.000001898 39 1 -0.000000653 0.000002887 0.000000883 40 1 0.000000344 -0.000001597 0.000000168 41 1 -0.000000831 0.000003473 0.000001056 42 1 0.000000408 -0.000003091 0.000003488 43 1 0.000000960 -0.000003666 -0.000002114 44 1 -0.000000618 0.000001051 0.000006254 45 1 0.000000626 -0.000002355 -0.000002443 46 1 -0.000000396 0.000001895 -0.000000793 47 1 0.000000316 -0.000000949 -0.000002257 48 1 -0.000000717 0.000003323 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000591 RMS 0.000000120 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= 5.91D-12 DEPred=-5.39D-12 R=-1.10D+00 Trust test=-1.10D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00067 0.00275 0.00437 0.00450 0.00562 Eigenvalues --- 0.00873 0.00943 0.01358 0.01504 0.01519 Eigenvalues --- 0.01604 0.01847 0.01969 0.02082 0.02105 Eigenvalues --- 0.02148 0.02153 0.02186 0.02191 0.02199 Eigenvalues --- 0.02203 0.02213 0.02224 0.02238 0.02265 Eigenvalues --- 0.02276 0.02285 0.02309 0.02315 0.02477 Eigenvalues --- 0.02506 0.02816 0.02854 0.03063 0.04097 Eigenvalues --- 0.04878 0.05131 0.05281 0.05636 0.05697 Eigenvalues --- 0.05726 0.05837 0.06736 0.07058 0.07210 Eigenvalues --- 0.07823 0.08493 0.08760 0.09228 0.12232 Eigenvalues --- 0.14156 0.15004 0.15210 0.15953 0.15984 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16011 Eigenvalues --- 0.16028 0.16043 0.16102 0.16338 0.17276 Eigenvalues --- 0.17656 0.20308 0.20489 0.20891 0.22067 Eigenvalues --- 0.22469 0.22771 0.23044 0.23705 0.24110 Eigenvalues --- 0.24252 0.24482 0.24916 0.25006 0.25150 Eigenvalues --- 0.25475 0.25975 0.26624 0.26931 0.27972 Eigenvalues --- 0.28464 0.29343 0.29785 0.30840 0.31679 Eigenvalues --- 0.32528 0.33687 0.34111 0.34234 0.34563 Eigenvalues --- 0.34577 0.34641 0.34963 0.35032 0.35266 Eigenvalues --- 0.35452 0.35478 0.35551 0.35623 0.35684 Eigenvalues --- 0.35702 0.35889 0.35931 0.36252 0.36590 Eigenvalues --- 0.37206 0.39809 0.40894 0.42128 0.42689 Eigenvalues --- 0.42941 0.43490 0.44418 0.46012 0.46153 Eigenvalues --- 0.46515 0.46859 0.47326 0.47553 0.47695 Eigenvalues --- 0.48212 0.49373 0.50334 0.50922 0.52267 Eigenvalues --- 0.52904 0.53378 0.55317 0.56563 0.60472 Eigenvalues --- 0.63583 0.65941 1.30185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.78461572D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63611 0.36389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84888 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 0.00000 2.04777 R32 2.58588 0.00000 -0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09396 0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00001 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 -0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 -0.00000 -0.00000 -0.00001 -0.00001 1.29999 D8 3.02897 0.00000 0.00000 0.00001 0.00002 3.02899 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00002 -1.01976 D11 1.05769 0.00000 0.00000 0.00001 0.00002 1.05771 D12 3.12695 0.00000 0.00000 0.00001 0.00002 3.12697 D13 1.96667 0.00000 0.00001 0.00003 0.00004 1.96672 D14 -2.23905 0.00000 0.00001 0.00003 0.00004 -2.23900 D15 -0.16978 0.00000 0.00001 0.00003 0.00004 -0.16974 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01909 -0.00000 -0.00001 -0.00002 -0.00002 -3.01911 D19 0.12977 -0.00000 -0.00001 -0.00002 -0.00002 0.12975 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00001 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 -0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20720 0.00000 0.00000 0.00001 0.00001 1.20721 D36 1.16422 -0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91595 -0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04299 D49 0.09973 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18182 -0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 -0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 -0.00000 0.00000 0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 -0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95747 -0.00000 -0.00001 -0.00001 -0.00002 -2.95749 D90 0.18418 -0.00000 -0.00001 -0.00001 -0.00002 0.18416 D91 0.19221 -0.00000 -0.00001 -0.00001 -0.00002 0.19219 D92 -2.94932 -0.00000 -0.00001 -0.00001 -0.00002 -2.94934 D93 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.156728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758476 -1.549777 2.613153 2 9 0 -3.555807 -0.925769 1.739884 3 9 0 -6.938356 -0.987068 -1.492551 4 8 0 -0.783355 0.307710 -1.220974 5 7 0 -2.204883 2.004741 0.785057 6 7 0 1.569472 -1.036509 0.238545 7 7 0 -1.995513 2.742852 -0.324607 8 7 0 -3.831046 3.466087 0.764911 9 7 0 8.697604 0.778798 -1.731830 10 6 0 -1.506805 -0.179104 -0.116118 11 6 0 -0.867425 -1.537320 0.291540 12 6 0 -1.388669 0.834267 1.047749 13 6 0 -2.976218 -0.397398 -0.489826 14 6 0 -0.783725 -2.490947 -0.902954 15 6 0 0.499031 -1.348837 0.899824 16 6 0 -3.934697 -0.765124 0.452716 17 6 0 -3.419995 -0.236718 -1.803085 18 6 0 2.669530 -0.932283 1.066359 19 6 0 -5.270007 -0.969414 0.152029 20 6 0 -4.751635 -0.432640 -2.158579 21 6 0 -3.307922 2.438378 1.413210 22 6 0 2.416818 -1.173170 2.389459 23 6 0 -5.651481 -0.795729 -1.169777 24 6 0 3.974362 -0.574139 0.479068 25 6 0 -2.994497 3.608087 -0.292224 26 6 0 5.158468 -0.666094 1.222945 27 6 0 4.034980 -0.132623 -0.849037 28 6 0 6.375829 -0.316980 0.660370 29 6 0 5.247864 0.217501 -1.423044 30 6 0 6.421633 0.126968 -0.666848 31 6 0 7.682350 0.488009 -1.256630 32 1 0 -1.519063 -1.968856 1.058438 33 1 0 -0.344496 1.144786 1.133289 34 1 0 -1.720149 0.407365 1.994160 35 1 0 -0.125939 -2.073302 -1.665887 36 1 0 -1.773974 -2.651236 -1.335304 37 1 0 -0.383420 -3.454988 -0.582209 38 1 0 -1.027231 1.242323 -1.341117 39 1 0 -2.694801 0.040873 -2.558931 40 1 0 -5.980316 -1.250622 0.919223 41 1 0 -5.092960 -0.308926 -3.179131 42 1 0 -3.676106 1.985248 2.323198 43 1 0 3.096197 -1.142912 3.228375 44 1 0 -3.115929 4.364878 -1.053822 45 1 0 5.135624 -1.024022 2.246413 46 1 0 3.118269 -0.065544 -1.422783 47 1 0 7.289899 -0.391349 1.238478 48 1 0 5.291617 0.561342 -2.450348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445787 0.000000 3 F 8.741549 4.679107 0.000000 4 O 4.530787 4.239651 6.295573 0.000000 5 N 4.975744 3.365202 6.045179 2.987444 0.000000 6 N 2.561234 5.341794 8.682297 3.077810 4.877872 7 N 5.885708 4.489480 6.301436 2.864039 1.349073 8 N 7.045466 4.507187 5.880655 4.817417 2.186399 9 N 9.345099 12.849296 15.737179 9.506392 11.256193 10 C 3.802521 2.863679 5.661194 1.407507 2.463455 11 C 2.834360 3.114336 6.351533 2.387238 3.818187 12 C 3.569928 2.876328 6.369413 2.406403 1.450939 13 C 4.990431 2.363622 4.129371 2.416693 2.826757 14 C 3.953124 4.137488 6.363078 2.816668 5.008022 15 C 1.744473 4.162498 7.821065 2.981014 4.309386 16 C 5.225806 1.351358 3.585428 3.726012 3.282509 17 C 6.219880 3.611906 3.610861 2.754474 3.633059 18 C 2.534955 6.261669 9.942963 4.323412 5.697820 19 C 6.537321 2.337022 2.342722 4.862739 4.317558 20 C 7.374195 4.107456 2.352176 4.144209 4.592577 21 C 5.820725 3.389048 5.775568 4.225176 1.341384 22 C 1.715217 6.012936 10.130347 5.046716 5.833811 23 C 7.481089 3.588159 1.340464 4.991878 4.852118 24 C 3.980968 7.643084 11.097081 5.128710 6.702784 25 C 7.009250 5.000039 6.173351 4.079732 2.086802 26 C 4.698244 8.733455 12.402020 6.498176 7.845001 27 C 4.972983 8.059257 11.025348 4.852688 6.795180 28 C 6.073532 10.008664 13.503763 7.428567 8.890138 29 C 6.290370 9.424213 12.245807 6.035277 7.975799 30 C 6.755829 10.317457 13.431760 7.228525 8.947113 31 C 8.189494 11.716400 14.696822 8.467700 10.209130 32 H 2.789256 2.387619 6.069613 3.304502 4.041604 33 H 3.266070 3.868808 7.410724 2.536897 2.078901 34 H 3.218251 2.282880 6.428941 3.350314 2.061191 35 H 4.400733 4.967907 6.900651 2.509853 5.192261 36 H 4.818385 3.950816 5.428169 3.122461 5.134174 37 H 3.891542 4.674730 7.063040 3.837430 5.915724 38 H 5.159537 4.537278 6.319376 0.973350 2.547305 39 H 6.419170 4.489492 4.494617 2.348394 3.908843 40 H 6.954870 2.580167 2.608440 5.832431 4.986911 41 H 8.326438 5.190380 2.590350 4.773606 5.422991 42 H 5.678556 2.971321 5.834114 4.872710 2.128557 43 H 2.451321 6.819964 11.090703 6.078811 6.631664 44 H 7.964977 5.999103 6.591415 4.682889 3.127575 45 H 4.423837 8.706732 12.639708 6.987889 8.074157 46 H 4.905134 7.435438 10.098999 3.924629 6.123445 47 H 6.774302 10.870434 14.500229 8.468472 9.802944 48 H 7.116546 9.901841 12.364756 6.203304 8.291487 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614984 10.962689 13.054589 0.000000 10 C 3.213162 2.969871 4.411997 10.375841 0.000000 11 C 2.488391 4.469015 5.834484 10.047299 1.555552 12 C 3.592382 2.427822 3.601622 10.462410 1.547728 13 C 4.647826 3.293972 4.151097 11.798480 1.531824 14 C 2.992649 5.403293 6.895955 10.063492 2.546876 15 C 1.296412 4.946100 6.476979 8.869557 2.534520 16 C 5.515015 4.082961 4.243979 12.912435 2.561572 17 C 5.450018 3.618410 4.524857 12.160286 2.551367 18 C 1.380677 6.099511 7.854554 6.862604 4.405373 19 C 6.840355 4.972968 4.703180 14.202089 3.854631 20 C 6.787286 4.587310 4.959269 13.510430 3.842505 21 C 6.102757 2.198893 1.322927 12.521108 3.526198 22 C 2.315838 6.493848 7.949696 7.761667 4.760347 23 C 7.360944 5.157710 5.021959 14.446151 4.320736 24 C 2.460718 6.876607 8.793720 5.387720 5.527521 25 C 6.533284 1.321987 1.355548 12.115386 4.072721 26 C 3.739939 8.074359 9.904346 4.831552 6.815872 27 C 2.842283 6.701509 8.799426 4.832192 5.590234 28 C 4.878189 8.967280 10.885899 3.509129 7.921986 29 C 4.226581 7.749224 9.887722 3.508719 6.891365 30 C 5.071181 8.820903 10.877365 2.595980 7.953434 31 C 6.475105 9.980682 12.062912 1.158064 9.283662 32 H 3.328744 4.933560 5.913546 10.941456 2.140781 33 H 3.036756 2.721238 4.204780 9.492230 2.159783 34 H 3.998570 3.302576 3.914424 11.070255 2.200621 35 H 2.752493 5.337573 7.093760 9.273280 2.810083 36 H 4.032738 5.492429 6.787053 11.026165 2.769338 37 H 3.215038 6.409246 7.848703 10.085216 3.494375 38 H 3.798851 2.054861 4.152332 9.743712 1.936768 39 H 5.212547 3.575179 4.906228 11.446201 2.725263 40 H 7.583434 5.776989 5.185607 15.052839 4.715123 41 H 7.523157 5.201523 5.603447 13.908900 4.717988 42 H 6.402569 3.226334 2.155260 13.076983 3.916701 43 H 3.358764 7.324504 8.677454 7.724789 5.770805 44 H 7.266235 2.101917 2.151048 12.364434 4.910839 45 H 4.092570 8.464786 10.136917 5.635981 7.100514 46 H 2.470132 5.936653 8.096381 5.651319 4.807451 47 H 5.842892 9.923977 11.780470 3.489069 8.902920 48 H 4.861855 7.898103 10.099426 3.487736 7.226025 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059518 0.000000 15 C 1.507560 2.889850 3.861828 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839913 4.494282 17 C 3.548892 3.660677 1.395495 3.583533 4.888895 18 C 3.671031 4.426062 5.880671 4.269965 2.216375 19 C 4.441251 4.372684 2.449622 4.853326 5.829662 20 C 4.723398 4.816133 2.436818 4.643009 6.145139 21 C 4.797952 2.527898 3.431209 6.002868 5.394391 22 C 3.914093 4.506853 6.162544 4.777028 2.434704 23 C 5.056935 5.074039 2.788912 5.161396 6.512908 24 C 4.940221 5.573966 7.020011 5.312582 3.585404 25 C 5.598252 3.473945 4.010397 6.516036 6.180357 26 C 6.159378 6.719135 8.317385 6.569566 4.720265 27 C 5.225673 5.826546 7.025385 5.365120 4.128029 28 C 7.354590 7.858934 9.422855 7.643908 5.971501 29 C 6.589079 7.108360 8.299670 6.632213 5.513669 30 C 7.537820 8.027511 9.414133 7.669838 6.301562 31 C 8.921740 9.365545 10.722734 8.981854 7.721682 32 H 1.094982 2.806174 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190198 2.642763 34 H 2.721736 1.089870 2.897506 4.203614 3.034234 35 H 2.160695 4.172801 3.509397 1.090494 2.738304 36 H 2.170084 4.239827 2.690727 1.092343 3.443631 37 H 2.162210 4.697340 4.009987 1.092015 2.722318 38 H 3.227619 2.450272 2.685504 3.766774 3.750387 39 H 3.735663 3.917091 2.133652 3.578350 4.908650 40 H 5.159248 5.044453 3.426079 5.644758 6.480120 41 H 5.604432 5.735432 3.423563 5.339635 6.999261 42 H 4.942146 2.860751 3.752326 6.229787 5.529366 43 H 4.948824 5.364549 7.159262 5.825708 3.494257 44 H 6.457686 4.457045 4.797591 7.243223 7.037841 45 H 6.334161 6.888862 8.583801 6.863605 4.839091 46 H 4.581570 5.217823 6.174408 4.623674 3.728505 47 H 8.291675 8.766758 10.410583 8.612633 6.866393 48 H 7.060888 7.545687 8.551019 6.972853 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767558 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402620 4.184884 6.871070 4.129576 4.804657 22 C 6.652761 7.247259 1.368387 8.008427 8.521723 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745876 1.475047 9.258593 9.117029 25 C 4.534742 4.152864 7.385250 5.131161 4.785216 26 C 9.126265 9.106660 2.508024 10.487705 10.473745 27 C 8.100023 7.516495 2.484482 9.396016 8.888729 28 C 10.322349 10.101149 3.778898 11.675169 11.479560 29 C 9.423559 8.688068 3.763899 10.701179 10.047571 30 C 10.454799 9.913675 4.266649 11.771451 11.286290 31 C 11.808810 11.139386 5.704548 13.109994 12.500604 32 H 2.766073 3.847357 4.314957 3.986232 4.812347 33 H 4.123164 4.470966 3.661017 5.449162 5.722547 34 H 2.941939 4.209916 4.682388 4.229711 5.209679 35 H 4.550434 3.773947 4.072068 5.566402 4.932706 36 H 3.379816 2.959409 5.335496 4.154868 3.803474 37 H 4.573621 4.590053 4.289793 5.531357 5.540833 38 H 3.962454 2.850666 4.918424 5.012226 4.164724 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839271 2.167378 8.869556 3.400619 1.083205 42 H 3.336184 4.693500 7.096389 3.998065 5.204735 43 H 7.568387 8.282363 2.213758 8.915569 9.545272 44 H 5.408971 4.672102 8.125677 5.877822 5.187697 45 H 9.249600 9.498257 2.735427 10.614451 10.840275 46 H 7.331524 6.551552 2.673655 8.582551 7.912746 47 H 11.258272 11.134489 4.655109 12.620054 12.511604 48 H 9.762795 8.772003 4.633949 10.984693 10.096536 21 22 23 24 25 21 C 0.000000 22 C 6.838786 0.000000 23 C 4.756420 8.826555 0.000000 24 C 7.935965 2.536607 9.768553 0.000000 25 C 2.091640 7.702868 5.217591 8.164000 0.000000 26 C 9.019629 3.022337 11.072349 1.401398 9.329266 27 C 8.102223 3.766834 9.714427 1.400883 7.982262 28 C 10.096227 4.404154 12.175172 2.421992 10.203754 29 C 9.283216 4.948127 10.949269 2.422092 8.983949 30 C 10.214377 5.202875 12.118761 2.791740 10.045996 31 C 11.476849 6.616593 13.395767 4.229655 11.165126 32 H 4.769653 4.230354 4.839220 5.697246 5.924819 33 H 3.245556 3.817819 6.101950 4.694171 3.888759 34 H 2.642639 4.446218 5.187803 5.973802 4.134747 35 H 6.321480 4.870491 5.692973 4.864235 6.511050 36 H 5.984271 5.798386 4.301786 6.375708 6.461952 37 H 6.875040 4.677483 5.930376 5.330654 7.535838 38 H 3.770732 5.622569 5.056352 5.623926 3.250716 39 H 4.679941 7.217279 3.372181 7.354278 4.237074 40 H 4.581968 8.525225 2.163095 9.987341 5.830074 41 H 5.641244 9.388977 2.141594 9.781057 5.299129 42 H 1.081186 6.863216 4.882295 8.275321 3.152559 43 H 7.558651 1.079931 9.797252 2.941661 8.489003 44 H 3.136003 8.552044 5.751028 8.775868 1.080514 45 H 9.163837 2.726648 11.317424 2.162043 9.695359 46 H 7.457105 4.031384 8.803732 2.146765 7.220778 47 H 10.970492 5.067831 13.169758 3.406303 11.140347 48 H 9.612618 5.890393 11.101031 3.406751 9.088446 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722181 2.455584 2.455115 1.437916 32 H 6.805414 6.152853 8.075671 7.531879 8.391885 33 H 5.793956 4.974052 6.893705 6.218455 7.075093 34 H 7.004460 6.441806 8.237022 7.763152 8.570192 35 H 6.184702 4.663338 7.125245 5.846752 6.979252 36 H 7.651417 6.350103 8.709234 7.585748 8.679472 37 H 6.461350 5.534579 7.555035 6.775363 7.690665 38 H 6.962711 5.268643 7.825770 6.358757 7.562026 39 H 8.745069 6.945775 9.631629 8.025420 9.311110 40 H 11.158245 10.231462 12.394072 11.563461 12.578622 41 H 11.162330 9.422298 12.094418 10.502077 11.793533 42 H 9.289234 8.602866 10.445413 9.838522 10.693826 43 H 2.915830 4.304334 4.246504 5.302461 5.276731 44 H 9.947864 8.450145 10.721554 9.342917 10.443884 45 H 1.084491 3.404089 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400793 3.328659 0.000000 34 H 9.948926 2.561725 1.782501 0.000000 35 H 8.227830 3.061641 4.270742 4.700123 0.000000 36 H 9.964092 2.502124 4.748383 4.521423 1.777446 37 H 9.003262 2.487970 4.909416 4.831386 1.774742 38 H 8.742593 4.038741 2.568721 3.507330 3.451257 39 H 10.468104 4.301944 4.513873 4.670642 3.444753 40 H 13.943659 4.520844 6.127501 4.696109 6.452390 41 H 12.943712 5.786631 6.577093 6.217062 5.483998 42 H 12.002976 4.678396 3.636192 2.534512 6.707333 43 H 6.618759 5.166375 4.632636 5.208055 5.933092 44 H 11.474933 6.864969 4.778420 5.186551 7.124944 45 H 4.587305 6.825602 5.997873 7.008146 6.640114 46 H 4.600529 5.593201 4.470921 5.942173 3.822967 47 H 2.674481 8.950907 7.788116 9.076891 8.139960 48 H 2.673190 8.068385 6.704374 8.303145 6.075084 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964525 4.801579 0.000000 39 H 3.097198 4.633676 2.389004 0.000000 40 H 4.973724 6.199901 5.988068 4.955817 0.000000 41 H 4.461141 6.230688 4.723856 2.501634 4.297754 42 H 6.204815 6.991377 4.582105 5.345908 4.213239 43 H 6.842571 5.654555 6.600929 8.272238 9.366263 44 H 7.148841 8.296947 3.767698 4.597795 6.605411 45 H 7.951042 6.661122 7.482478 9.248831 11.197183 46 H 5.534212 4.945374 4.347684 5.924014 9.469618 47 H 9.689440 8.460533 8.859901 10.691182 13.301838 48 H 7.841337 7.199090 6.451509 8.004096 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127506 0.000000 43 H 10.431393 7.514574 0.000000 44 H 5.501821 4.169017 9.341492 0.000000 45 H 11.600509 9.311723 2.266638 10.393263 0.000000 46 H 8.400493 8.025064 4.774356 7.657023 4.295509 47 H 13.147519 11.272892 4.702305 11.668658 2.461120 48 H 10.446432 10.258378 6.322361 9.332952 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907106208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000798 -0.000003126 -0.000002021 2 9 0.000000573 -0.000002421 -0.000000117 3 9 -0.000000373 0.000001275 0.000000694 4 8 -0.000000245 0.000001393 0.000000600 5 7 0.000000037 -0.000001234 0.000003226 6 7 0.000000097 -0.000000150 -0.000001493 7 7 -0.000000284 0.000000390 0.000004043 8 7 -0.000000053 -0.000001406 0.000005199 9 7 -0.000000647 0.000002696 -0.000001162 10 6 -0.000000097 0.000000065 0.000000300 11 6 0.000000294 -0.000000425 -0.000001536 12 6 0.000000247 -0.000001439 0.000001471 13 6 -0.000000076 0.000000302 0.000000413 14 6 -0.000000050 0.000001062 -0.000002676 15 6 0.000000339 -0.000001110 -0.000001706 16 6 0.000000174 -0.000000875 0.000000252 17 6 -0.000000440 0.000001906 0.000000672 18 6 0.000000452 -0.000001108 -0.000001651 19 6 0.000000035 -0.000000599 0.000000201 20 6 -0.000000592 0.000002231 0.000000776 21 6 0.000000182 -0.000001874 0.000003921 22 6 0.000000682 -0.000002757 -0.000002062 23 6 -0.000000141 0.000000987 0.000000743 24 6 0.000000155 -0.000000333 -0.000001640 25 6 -0.000000336 0.000000141 0.000005279 26 6 0.000000328 -0.000001105 -0.000002136 27 6 -0.000000179 0.000001343 -0.000001074 28 6 0.000000124 -0.000000394 -0.000001909 29 6 -0.000000523 0.000002104 -0.000001050 30 6 -0.000000283 0.000001231 -0.000001343 31 6 -0.000000045 0.000002199 -0.000001459 32 1 0.000000379 -0.000001458 -0.000001831 33 1 0.000000247 -0.000001440 0.000001612 34 1 0.000000471 -0.000002577 0.000001059 35 1 -0.000000292 0.000001988 -0.000002398 36 1 -0.000000193 0.000001475 -0.000002697 37 1 0.000000092 0.000000643 -0.000004027 38 1 -0.000000479 0.000001549 0.000001905 39 1 -0.000000687 0.000002934 0.000000852 40 1 0.000000352 -0.000001596 0.000000146 41 1 -0.000000798 0.000003489 0.000001059 42 1 0.000000427 -0.000003184 0.000003502 43 1 0.000000932 -0.000003755 -0.000002097 44 1 -0.000000623 0.000001023 0.000006276 45 1 0.000000675 -0.000002407 -0.000002434 46 1 -0.000000343 0.000001961 -0.000000810 47 1 0.000000366 -0.000001000 -0.000002251 48 1 -0.000000679 0.000003384 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000054 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= -2.14D-11 DEPred=-5.16D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00106 0.00271 0.00286 0.00446 0.00596 Eigenvalues --- 0.00850 0.00932 0.01284 0.01500 0.01519 Eigenvalues --- 0.01620 0.01845 0.01976 0.02083 0.02105 Eigenvalues --- 0.02148 0.02153 0.02187 0.02191 0.02199 Eigenvalues --- 0.02203 0.02213 0.02223 0.02239 0.02266 Eigenvalues --- 0.02276 0.02286 0.02308 0.02312 0.02478 Eigenvalues --- 0.02505 0.02795 0.02857 0.03011 0.04096 Eigenvalues --- 0.04886 0.05139 0.05269 0.05634 0.05701 Eigenvalues --- 0.05725 0.05834 0.06712 0.07059 0.07204 Eigenvalues --- 0.07796 0.08447 0.08792 0.09238 0.12182 Eigenvalues --- 0.14061 0.15078 0.15338 0.15944 0.15986 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16011 Eigenvalues --- 0.16030 0.16043 0.16103 0.16326 0.17286 Eigenvalues --- 0.17566 0.20196 0.20323 0.21328 0.22059 Eigenvalues --- 0.22492 0.22762 0.23057 0.23708 0.24063 Eigenvalues --- 0.24248 0.24453 0.24917 0.25006 0.25184 Eigenvalues --- 0.25430 0.25973 0.26593 0.26865 0.27943 Eigenvalues --- 0.28474 0.29287 0.29753 0.30875 0.31570 Eigenvalues --- 0.32529 0.33711 0.34095 0.34229 0.34555 Eigenvalues --- 0.34575 0.34642 0.34971 0.34991 0.35244 Eigenvalues --- 0.35446 0.35478 0.35534 0.35616 0.35674 Eigenvalues --- 0.35698 0.35895 0.35934 0.36261 0.36572 Eigenvalues --- 0.37038 0.39821 0.40743 0.42117 0.42661 Eigenvalues --- 0.42971 0.43506 0.44426 0.45797 0.46121 Eigenvalues --- 0.46578 0.46817 0.47264 0.47527 0.47687 Eigenvalues --- 0.48169 0.49294 0.49977 0.50968 0.52289 Eigenvalues --- 0.52905 0.53339 0.55333 0.56568 0.60465 Eigenvalues --- 0.63456 0.65816 1.30240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.99645787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82966 0.17034 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84888 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 -0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02899 -0.00000 -0.00000 -0.00001 -0.00001 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00001 -0.00001 -1.01977 D11 1.05771 -0.00000 -0.00000 -0.00001 -0.00001 1.05770 D12 3.12697 -0.00000 -0.00000 -0.00001 -0.00001 3.12696 D13 1.96672 -0.00000 -0.00001 -0.00002 -0.00003 1.96669 D14 -2.23900 -0.00000 -0.00001 -0.00002 -0.00003 -2.23903 D15 -0.16974 -0.00000 -0.00001 -0.00002 -0.00003 -0.16977 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00001 0.00001 -3.01910 D19 0.12975 0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 -0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 0.00000 -0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 -0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 -0.00000 -0.00001 -0.00001 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00001 -0.00001 1.20721 D36 1.16423 -0.00000 -0.00000 -0.00001 -0.00001 1.16422 D37 -2.96541 -0.00000 -0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 0.00000 -0.00000 -0.00001 -0.00001 -0.91594 D39 1.29037 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 -0.00000 0.00000 -0.00000 1.25773 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25926 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00001 0.09974 D50 1.18183 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00001 -1.95864 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00001 2.20573 D54 1.10590 0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 -0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18416 0.00000 0.00000 -0.00001 -0.00001 0.18415 D91 0.19219 0.00000 0.00000 -0.00001 -0.00001 0.19218 D92 -2.94934 0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 -0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.235766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549768 2.613158 2 9 0 -3.555808 -0.925782 1.739881 3 9 0 -6.938349 -0.987067 -1.492565 4 8 0 -0.783350 0.307721 -1.220961 5 7 0 -2.204892 2.004743 0.785067 6 7 0 1.569474 -1.036503 0.238548 7 7 0 -1.995508 2.742864 -0.324588 8 7 0 -3.831075 3.466065 0.764894 9 7 0 8.697607 0.778778 -1.731846 10 6 0 -1.506804 -0.179097 -0.116109 11 6 0 -0.867423 -1.537313 0.291549 12 6 0 -1.388675 0.834270 1.047762 13 6 0 -2.976215 -0.397394 -0.489824 14 6 0 -0.783725 -2.490941 -0.902945 15 6 0 0.499034 -1.348830 0.899830 16 6 0 -3.934696 -0.765130 0.452713 17 6 0 -3.419989 -0.236706 -1.803083 18 6 0 2.669535 -0.932279 1.066360 19 6 0 -5.270004 -0.969420 0.152020 20 6 0 -4.751627 -0.432628 -2.158582 21 6 0 -3.307952 2.438360 1.413198 22 6 0 2.416825 -1.173164 2.389461 23 6 0 -5.651474 -0.795727 -1.169785 24 6 0 3.974366 -0.574139 0.479066 25 6 0 -2.994506 3.608084 -0.292222 26 6 0 5.158472 -0.666089 1.222943 27 6 0 4.034983 -0.132632 -0.849042 28 6 0 6.375833 -0.316981 0.660364 29 6 0 5.247867 0.217487 -1.423053 30 6 0 6.421636 0.126958 -0.666858 31 6 0 7.682354 0.487994 -1.256643 32 1 0 -1.519059 -1.968849 1.058447 33 1 0 -0.344504 1.144792 1.133307 34 1 0 -1.720160 0.407366 1.994170 35 1 0 -0.125941 -2.073296 -1.665881 36 1 0 -1.773975 -2.651230 -1.335293 37 1 0 -0.383419 -3.454982 -0.582202 38 1 0 -1.027225 1.242334 -1.341101 39 1 0 -2.694794 0.040893 -2.558925 40 1 0 -5.980315 -1.250635 0.919211 41 1 0 -5.092950 -0.308908 -3.179134 42 1 0 -3.676150 1.985219 2.323175 43 1 0 3.096205 -1.142908 3.228376 44 1 0 -3.115932 4.364878 -1.053818 45 1 0 5.135629 -1.024010 2.246413 46 1 0 3.118272 -0.065557 -1.422788 47 1 0 7.289903 -0.391346 1.238472 48 1 0 5.291619 0.561320 -2.450359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530781 4.239651 6.295574 0.000000 5 N 4.975747 3.365208 6.045176 2.987443 0.000000 6 N 2.561234 5.341796 8.682295 3.077806 4.877879 7 N 5.885704 4.489491 6.301446 2.864041 1.349073 8 N 7.045474 4.507182 5.880616 4.817404 2.186399 9 N 9.345100 12.849304 15.737172 9.506390 11.256213 10 C 3.802520 2.863678 5.661194 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387238 3.818186 12 C 3.569929 2.876331 6.369411 2.406403 1.450939 13 C 4.990434 2.363621 4.129371 2.416693 2.826756 14 C 3.953124 4.137475 6.363072 2.816672 5.008021 15 C 1.744472 4.162500 7.821067 2.981010 4.309389 16 C 5.225812 1.351358 3.585428 3.726013 3.282511 17 C 6.219883 3.611906 3.610861 2.754474 3.633053 18 C 2.534955 6.261675 9.942963 4.323407 5.697829 19 C 6.537328 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592571 21 C 5.820735 3.389041 5.775533 4.225166 1.341385 22 C 1.715217 6.012944 10.130352 5.046710 5.833819 23 C 7.481095 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643090 11.097079 5.128706 6.702797 25 C 7.009251 5.000044 6.173340 4.079726 2.086802 26 C 4.698244 8.733462 12.402019 6.498171 7.845012 27 C 4.972983 8.059263 11.025343 4.852687 6.795198 28 C 6.073532 10.008671 13.503760 7.428562 8.890151 29 C 6.290370 9.424220 12.245801 6.035276 7.975819 30 C 6.755829 10.317464 13.431755 7.228522 8.947131 31 C 8.189495 11.716408 14.696816 8.467698 10.209149 32 H 2.789256 2.387612 6.069618 3.304503 4.041601 33 H 3.266066 3.868809 7.410723 2.536898 2.078901 34 H 3.218259 2.282882 6.428939 3.350314 2.061191 35 H 4.400734 4.967896 6.900640 2.509857 5.192262 36 H 4.818384 3.950797 5.428161 3.122467 5.134171 37 H 3.891543 4.674717 7.063036 3.837432 5.915723 38 H 5.159530 4.537280 6.319379 0.973350 2.547304 39 H 6.419172 4.489492 4.494617 2.348396 3.908835 40 H 6.954879 2.580167 2.608440 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773607 5.422983 42 H 5.678573 2.971302 5.834063 4.872698 2.128557 43 H 2.451321 6.819974 11.090709 6.078805 6.631673 44 H 7.964976 5.999111 6.591410 4.682884 3.127576 45 H 4.423837 8.706739 12.639709 6.987882 8.074163 46 H 4.905135 7.435443 10.098993 3.924631 6.123466 47 H 6.774301 10.870441 14.500227 8.468466 9.802956 48 H 7.116546 9.901847 12.364748 6.203305 8.291510 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050964 2.253730 0.000000 9 N 7.614984 10.962697 13.054620 0.000000 10 C 3.213163 2.969874 4.411985 10.375844 0.000000 11 C 2.488390 4.469018 5.834474 10.047298 1.555552 12 C 3.592390 2.427822 3.601621 10.462428 1.547728 13 C 4.647825 3.293980 4.151074 11.798480 1.531824 14 C 2.992648 5.403298 6.895937 10.063489 2.546875 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082973 4.243961 12.912437 2.561572 17 C 5.450016 3.618415 4.524821 12.160280 2.551367 18 C 1.380677 6.099511 7.854568 6.862604 4.405374 19 C 6.840355 4.972981 4.703154 14.202089 3.854631 20 C 6.787284 4.587317 4.959227 13.510422 3.842506 21 C 6.102766 2.198893 1.322927 12.521140 3.526186 22 C 2.315838 6.493845 7.949712 7.761667 4.760348 23 C 7.360943 5.157720 5.021922 14.446146 4.320736 24 C 2.460718 6.876610 8.793739 5.387720 5.527523 25 C 6.533285 1.321987 1.355548 12.115403 4.072716 26 C 3.739939 8.074357 9.904366 4.831552 6.815873 27 C 2.842282 6.701519 8.799448 4.832192 5.590237 28 C 4.878189 8.967281 10.885924 3.509129 7.921988 29 C 4.226581 7.749235 9.887748 3.508719 6.891369 30 C 5.071181 8.820909 10.877391 2.595980 7.953437 31 C 6.475105 9.980690 12.062942 1.158064 9.283666 32 H 3.328744 4.933562 5.913534 10.941456 2.140781 33 H 3.036767 2.721233 4.204785 9.492252 2.159784 34 H 3.998582 3.302576 3.914425 11.070276 2.200621 35 H 2.752493 5.337578 7.093744 9.273278 2.810082 36 H 4.032738 5.492436 6.787028 11.026162 2.769338 37 H 3.215036 6.409250 7.848687 10.085209 3.494375 38 H 3.798847 2.054862 4.152321 9.743713 1.936768 39 H 5.212545 3.575179 4.906191 11.446193 2.725264 40 H 7.583434 5.777003 5.185587 15.052841 4.715122 41 H 7.523153 5.201527 5.603401 13.908888 4.717988 42 H 6.402581 3.226334 2.155260 13.077024 3.916686 43 H 3.358764 7.324501 8.677476 7.724790 5.770806 44 H 7.266234 2.101917 2.151048 12.364447 4.910835 45 H 4.092571 8.464780 10.136935 5.635981 7.100514 46 H 2.470132 5.936667 8.096402 5.651319 4.807456 47 H 5.842892 9.923975 11.780495 3.489069 8.902921 48 H 4.861855 7.898118 10.099453 3.487736 7.226030 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839902 4.494283 17 C 3.548895 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426072 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853316 5.829663 20 C 4.723400 4.816131 2.436818 4.643007 6.145140 21 C 4.797942 2.527898 3.431186 6.002853 5.394394 22 C 3.914093 4.506860 6.162546 4.777028 2.434703 23 C 5.056936 5.074038 2.788912 5.161389 6.512909 24 C 4.940221 5.573979 7.020011 5.312580 3.585404 25 C 5.598248 3.473944 4.010390 6.516029 6.180356 26 C 6.159378 6.719145 8.317385 6.569566 4.720265 27 C 5.225673 5.826563 7.025385 5.365116 4.128029 28 C 7.354590 7.858947 9.422855 7.643906 5.971501 29 C 6.589078 7.108378 8.299670 6.632209 5.513669 30 C 7.537820 8.027526 9.414133 7.669835 6.301561 31 C 8.921740 9.365562 10.722733 8.981851 7.721682 32 H 1.094982 2.806170 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642767 34 H 2.721737 1.089870 2.897505 4.203613 3.034242 35 H 2.160695 4.172804 3.509390 1.090494 2.738305 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766778 3.750382 39 H 3.735669 3.917088 2.133652 3.578357 4.908650 40 H 5.159245 5.044454 3.426079 5.644746 6.480122 41 H 5.604435 5.735429 3.423563 5.339636 6.999261 42 H 4.942133 2.860751 3.752294 6.229765 5.529371 43 H 4.948823 5.364556 7.159265 5.825707 3.494256 44 H 6.457683 4.457044 4.797587 7.243218 7.037839 45 H 6.334161 6.888869 8.583801 6.863606 4.839091 46 H 4.581570 5.217842 6.174408 4.623668 3.728505 47 H 8.291675 8.766768 10.410582 8.612632 6.866393 48 H 7.060887 7.545707 8.551019 6.972847 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767556 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402599 4.184852 6.871088 4.129550 4.804621 22 C 6.652766 7.247260 1.368387 8.008433 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745872 1.475047 9.258595 9.117026 25 C 4.534742 4.152848 7.385255 5.131159 4.785199 26 C 9.126268 9.106656 2.508024 10.487707 10.473742 27 C 8.100024 7.516490 2.484482 9.396016 8.888723 28 C 10.322352 10.101145 3.778898 11.675171 11.479555 29 C 9.423560 8.688063 3.763899 10.701178 10.047563 30 C 10.454801 9.913669 4.266649 11.771451 11.286283 31 C 11.808813 11.139380 5.704549 13.109995 12.500597 32 H 2.766073 3.847364 4.314957 3.986234 4.812354 33 H 4.123165 4.470965 3.661029 5.449162 5.722545 34 H 2.941939 4.209913 4.682403 4.229710 5.209676 35 H 4.550423 3.773942 4.072068 5.566389 4.932698 36 H 3.379801 2.959412 5.335496 4.154853 3.803473 37 H 4.573611 4.590055 4.289791 5.531348 5.540833 38 H 3.962457 2.850667 4.918419 5.012229 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336149 4.693460 7.096414 3.998021 5.204688 43 H 7.568394 8.282364 2.213758 8.915577 9.545275 44 H 5.408973 4.672090 8.125679 5.877824 5.187685 45 H 9.249604 9.498255 2.735427 10.614455 10.840274 46 H 7.331525 6.551547 2.673655 8.582550 7.912739 47 H 11.258275 11.134485 4.655109 12.620056 12.511599 48 H 9.762796 8.771997 4.633949 10.984691 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756387 8.826559 0.000000 24 C 7.935987 2.536607 9.768552 0.000000 25 C 2.091640 7.702873 5.217581 8.164009 0.000000 26 C 9.019652 3.022337 11.072348 1.401398 9.329273 27 C 8.102248 3.766835 9.714424 1.400883 7.982275 28 C 10.096254 4.404154 12.175170 2.421992 10.203764 29 C 9.283244 4.948128 10.949264 2.422092 8.983965 30 C 10.214406 5.202876 12.118758 2.791740 10.046010 31 C 11.476880 6.616594 13.395763 4.229655 11.165142 32 H 4.769641 4.230354 4.839225 5.697246 5.924815 33 H 3.245563 3.817824 6.101949 4.694187 3.888760 34 H 2.642640 4.446231 5.187800 5.973819 4.134748 35 H 6.321467 4.870492 5.692962 4.864235 6.511043 36 H 5.984247 5.798386 4.301777 6.375706 6.461943 37 H 6.875026 4.677482 5.930371 5.330650 7.535832 38 H 3.770723 5.622562 5.056355 5.623921 3.250709 39 H 4.679911 7.217278 3.372181 7.354273 4.237053 40 H 4.581946 8.525233 2.163095 9.987344 5.830075 41 H 5.641206 9.388977 2.141594 9.781052 5.299108 42 H 1.081186 6.863244 4.882247 8.275351 3.152559 43 H 7.558675 1.079931 9.797257 2.941661 8.489010 44 H 3.136003 8.552045 5.751023 8.775872 1.080514 45 H 9.163858 2.726647 11.317425 2.162044 9.695362 46 H 7.457128 4.031385 8.803727 2.146765 7.220794 47 H 10.970519 5.067831 13.169756 3.406303 11.140356 48 H 9.612646 5.890394 11.101025 3.406752 9.088465 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152852 8.075670 7.531878 8.391884 33 H 5.793968 4.974076 6.893720 6.218479 7.075114 34 H 7.004475 6.441826 8.237039 7.763173 8.570212 35 H 6.184703 4.663334 7.125245 5.846748 6.979250 36 H 7.651417 6.350100 8.709233 7.585744 8.679469 37 H 6.461348 5.534571 7.555031 6.775355 7.690659 38 H 6.962704 5.268644 7.825765 6.358759 7.562024 39 H 8.745063 6.945769 9.631623 8.025413 9.311102 40 H 11.158249 10.231463 12.394075 11.563462 12.578624 41 H 11.162325 9.422290 12.094411 10.502066 11.793524 42 H 9.289267 8.602896 10.445449 9.838555 10.693863 43 H 2.915830 4.304335 4.246505 5.302463 5.276732 44 H 9.947866 8.450155 10.721558 9.342929 10.443893 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400815 3.328655 0.000000 34 H 9.948947 2.561721 1.782501 0.000000 35 H 8.227828 3.061642 4.270750 4.700126 0.000000 36 H 9.964089 2.502123 4.748385 4.521419 1.777446 37 H 9.003256 2.487971 4.909420 4.831386 1.774742 38 H 8.742593 4.038741 2.568719 3.507329 3.451260 39 H 10.468096 4.301953 4.513871 4.670640 3.444754 40 H 13.943661 4.520844 6.127502 4.696108 6.452377 41 H 12.943701 5.786639 6.577091 6.217059 5.483993 42 H 12.003015 4.678379 3.636202 2.534514 6.707315 43 H 6.618761 5.166375 4.632640 5.208069 5.933093 44 H 11.474944 6.864967 4.778419 5.186551 7.124938 45 H 4.587305 6.825602 5.997879 7.008160 6.640117 46 H 4.600529 5.593200 4.470949 5.942195 3.822961 47 H 2.674482 8.950907 7.788129 9.076908 8.139961 48 H 2.673190 8.068384 6.704401 8.303167 6.075078 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801582 0.000000 39 H 3.097210 4.633684 2.389004 0.000000 40 H 4.973706 6.199890 5.988072 4.955817 0.000000 41 H 4.461145 6.230691 4.723858 2.501634 4.297755 42 H 6.204781 6.991357 4.582094 5.345873 4.213199 43 H 6.842570 5.654553 6.600922 8.272237 9.366273 44 H 7.148836 8.296942 3.767692 4.597777 6.605416 45 H 7.951043 6.661124 7.482469 9.248827 11.197189 46 H 5.534207 4.945364 4.347689 5.924008 9.469618 47 H 9.689439 8.460531 8.859894 10.691175 13.301842 48 H 7.841332 7.199080 6.451514 8.004088 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127457 0.000000 43 H 10.431394 7.514609 0.000000 44 H 5.501804 4.169017 9.341495 0.000000 45 H 11.600506 9.311755 2.266636 10.393262 0.000000 46 H 8.400484 8.025090 4.774358 7.657035 4.295509 47 H 13.147512 11.272930 4.702305 11.668661 2.461119 48 H 10.446420 10.258411 6.322363 9.332968 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5910150761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000692 -0.000003178 -0.000002008 2 9 0.000000495 -0.000002412 -0.000000028 3 9 -0.000000287 0.000001280 0.000000735 4 8 -0.000000423 0.000001408 0.000000694 5 7 -0.000000139 -0.000001016 0.000003016 6 7 0.000000041 -0.000000293 -0.000001500 7 7 -0.000000336 0.000000145 0.000003697 8 7 -0.000000050 -0.000001224 0.000005489 9 7 -0.000000496 0.000002766 -0.000001219 10 6 0.000000190 -0.000000036 0.000000250 11 6 0.000000166 -0.000000454 -0.000001485 12 6 0.000000289 -0.000001424 0.000001481 13 6 -0.000000109 0.000000401 0.000000344 14 6 -0.000000049 0.000000975 -0.000002776 15 6 0.000000452 -0.000000999 -0.000001748 16 6 0.000000203 -0.000000887 0.000000259 17 6 -0.000000565 0.000001936 0.000000629 18 6 0.000000241 -0.000001062 -0.000001909 19 6 0.000000010 -0.000000602 0.000000263 20 6 -0.000000495 0.000002254 0.000000881 21 6 0.000000177 -0.000001992 0.000004137 22 6 0.000000771 -0.000002797 -0.000001803 23 6 -0.000000244 0.000001003 0.000000506 24 6 0.000000244 -0.000000316 -0.000001586 25 6 -0.000000189 0.000000045 0.000005366 26 6 0.000000405 -0.000001144 -0.000002028 27 6 -0.000000255 0.000001332 -0.000001177 28 6 0.000000162 -0.000000366 -0.000001920 29 6 -0.000000325 0.000002122 -0.000000957 30 6 -0.000000191 0.000001294 -0.000001461 31 6 -0.000000387 0.000002072 -0.000001320 32 1 0.000000445 -0.000001428 -0.000001930 33 1 0.000000175 -0.000001411 0.000001616 34 1 0.000000455 -0.000002614 0.000001062 35 1 -0.000000287 0.000002011 -0.000002374 36 1 -0.000000136 0.000001473 -0.000002662 37 1 0.000000103 0.000000677 -0.000004015 38 1 -0.000000431 0.000001535 0.000001898 39 1 -0.000000643 0.000002874 0.000000897 40 1 0.000000343 -0.000001591 0.000000172 41 1 -0.000000807 0.000003463 0.000001092 42 1 0.000000465 -0.000003090 0.000003460 43 1 0.000000980 -0.000003716 -0.000002084 44 1 -0.000000610 0.000001031 0.000006234 45 1 0.000000652 -0.000002384 -0.000002531 46 1 -0.000000384 0.000001953 -0.000000779 47 1 0.000000369 -0.000000990 -0.000002290 48 1 -0.000000691 0.000003378 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000056 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= 2.41D-11 DEPred=-1.24D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00256 0.00401 0.00470 0.00570 Eigenvalues --- 0.00837 0.00940 0.01310 0.01499 0.01505 Eigenvalues --- 0.01609 0.01845 0.01967 0.02084 0.02105 Eigenvalues --- 0.02148 0.02153 0.02186 0.02189 0.02199 Eigenvalues --- 0.02203 0.02212 0.02222 0.02238 0.02264 Eigenvalues --- 0.02274 0.02286 0.02308 0.02314 0.02467 Eigenvalues --- 0.02504 0.02789 0.02832 0.03006 0.04095 Eigenvalues --- 0.04876 0.05110 0.05270 0.05635 0.05694 Eigenvalues --- 0.05723 0.05835 0.06713 0.07040 0.07109 Eigenvalues --- 0.07762 0.08467 0.08748 0.09232 0.12204 Eigenvalues --- 0.14070 0.14962 0.15269 0.15950 0.15984 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16029 0.16042 0.16102 0.16331 0.17279 Eigenvalues --- 0.17590 0.20149 0.20348 0.20949 0.22064 Eigenvalues --- 0.22473 0.22766 0.23056 0.23728 0.24075 Eigenvalues --- 0.24251 0.24445 0.24913 0.25005 0.25162 Eigenvalues --- 0.25424 0.25971 0.26632 0.26886 0.27972 Eigenvalues --- 0.28423 0.29284 0.29752 0.30854 0.31585 Eigenvalues --- 0.32530 0.33649 0.34090 0.34234 0.34560 Eigenvalues --- 0.34575 0.34643 0.34966 0.34991 0.35240 Eigenvalues --- 0.35452 0.35478 0.35542 0.35620 0.35671 Eigenvalues --- 0.35700 0.35886 0.35930 0.36265 0.36587 Eigenvalues --- 0.37119 0.39871 0.40789 0.42132 0.42669 Eigenvalues --- 0.42889 0.43443 0.44418 0.45930 0.46115 Eigenvalues --- 0.46535 0.46830 0.47288 0.47530 0.47693 Eigenvalues --- 0.48180 0.49333 0.50209 0.50906 0.52291 Eigenvalues --- 0.52902 0.53302 0.55308 0.56571 0.60457 Eigenvalues --- 0.63390 0.65856 1.30227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.10249373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16523680D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07691 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00001 -0.00001 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02897 0.00000 0.00000 0.00002 0.00002 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01975 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00004 0.00004 1.96672 D14 -2.23903 0.00000 0.00000 0.00004 0.00004 -2.23900 D15 -0.16977 0.00000 0.00000 0.00004 0.00004 -0.16973 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00002 -0.00002 -3.01912 D19 0.12976 -0.00000 0.00000 -0.00002 -0.00002 0.12974 D20 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16422 0.00000 0.00000 0.00001 0.00001 1.16424 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 0.00000 0.00000 0.00001 0.00001 -0.91593 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25773 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20573 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00001 0.00001 1.86190 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17300 0.00000 0.00000 0.00001 0.00001 -0.17299 D68 2.96504 0.00000 0.00000 0.00001 0.00001 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00001 0.00001 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95750 0.00000 0.00000 0.00007 0.00007 -2.95743 D90 0.18415 0.00000 0.00000 0.00007 0.00007 0.18422 D91 0.19218 0.00000 0.00000 0.00007 0.00007 0.19225 D92 -2.94935 0.00000 0.00000 0.00007 0.00007 -2.94928 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00001 0.00001 0.02097 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00001 -0.00001 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.830561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758476 -1.549780 2.613156 2 9 0 -3.555802 -0.925752 1.739893 3 9 0 -6.938363 -0.987076 -1.492531 4 8 0 -0.783358 0.307693 -1.220987 5 7 0 -2.204875 2.004746 0.785034 6 7 0 1.569470 -1.036509 0.238548 7 7 0 -1.995509 2.742845 -0.324639 8 7 0 -3.831029 3.466101 0.764885 9 7 0 8.697599 0.778823 -1.731816 10 6 0 -1.506805 -0.179109 -0.116123 11 6 0 -0.867427 -1.537323 0.291545 12 6 0 -1.388663 0.834271 1.047734 13 6 0 -2.976220 -0.397404 -0.489824 14 6 0 -0.783727 -2.490959 -0.902942 15 6 0 0.499029 -1.348838 0.899828 16 6 0 -3.934697 -0.765119 0.452724 17 6 0 -3.420001 -0.236737 -1.803084 18 6 0 2.669529 -0.932285 1.066362 19 6 0 -5.270008 -0.969408 0.152044 20 6 0 -4.751642 -0.432660 -2.158571 21 6 0 -3.307907 2.438395 1.413191 22 6 0 2.416818 -1.173175 2.389462 23 6 0 -5.651485 -0.795736 -1.169763 24 6 0 3.974359 -0.574137 0.479072 25 6 0 -2.994487 3.608086 -0.292257 26 6 0 5.158474 -0.666162 1.222927 27 6 0 4.034967 -0.132547 -0.849008 28 6 0 6.375834 -0.317041 0.660354 29 6 0 5.247851 0.217585 -1.423013 30 6 0 6.421629 0.126983 -0.666839 31 6 0 7.682346 0.488030 -1.256618 32 1 0 -1.519065 -1.968853 1.058445 33 1 0 -0.344489 1.144788 1.133269 34 1 0 -1.720142 0.407379 1.994149 35 1 0 -0.125939 -2.073321 -1.665877 36 1 0 -1.773977 -2.651249 -1.335293 37 1 0 -0.383425 -3.454999 -0.582191 38 1 0 -1.027231 1.242305 -1.341137 39 1 0 -2.694808 0.040844 -2.558934 40 1 0 -5.980315 -1.250607 0.919243 41 1 0 -5.092970 -0.308956 -3.179123 42 1 0 -3.676087 1.985277 2.323186 43 1 0 3.096198 -1.142914 3.228377 44 1 0 -3.115920 4.364870 -1.053862 45 1 0 5.135636 -1.024153 2.246373 46 1 0 3.118250 -0.065415 -1.422737 47 1 0 7.289912 -0.391465 1.238444 48 1 0 5.291597 0.561485 -2.450297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445784 0.000000 3 F 8.741546 4.679107 0.000000 4 O 4.530796 4.239652 6.295573 0.000000 5 N 4.975755 3.365201 6.045180 2.987444 0.000000 6 N 2.561235 5.341790 8.682297 3.077810 4.877864 7 N 5.885720 4.489478 6.301435 2.864038 1.349073 8 N 7.045475 4.507190 5.880666 4.817420 2.186399 9 N 9.345098 12.849288 15.737184 9.506390 11.256170 10 C 3.802526 2.863680 5.661195 1.407507 2.463455 11 C 2.834359 3.114337 6.351532 2.387238 3.818187 12 C 3.569937 2.876328 6.369413 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826758 14 C 3.953120 4.137493 6.363082 2.816665 5.008022 15 C 1.744473 4.162496 7.821064 2.981017 4.309385 16 C 5.225804 1.351358 3.585428 3.726013 3.282508 17 C 6.219881 3.611907 3.610861 2.754474 3.633060 18 C 2.534955 6.261664 9.942963 4.323417 5.697816 19 C 6.537318 2.337022 2.342722 4.862739 4.317558 20 C 7.374194 4.107456 2.352176 4.144209 4.592578 21 C 5.820733 3.389052 5.775576 4.225179 1.341384 22 C 1.715217 6.012932 10.130346 5.046725 5.833817 23 C 7.481087 3.588159 1.340464 4.991878 4.852118 24 C 3.980967 7.643078 11.097082 5.128713 6.702775 25 C 7.009261 5.000040 6.173356 4.079734 2.086802 26 C 4.698244 8.733456 12.402022 6.498190 7.845024 27 C 4.972980 8.059241 11.025348 4.852673 6.795127 28 C 6.073532 10.008663 13.503766 7.428578 8.890153 29 C 6.290368 9.424198 12.245809 6.035264 7.975747 30 C 6.755827 10.317448 13.431763 7.228525 8.947095 31 C 8.189493 11.716392 14.696826 8.467699 10.209109 32 H 2.789255 2.387620 6.069609 3.304502 4.041606 33 H 3.266083 3.868806 7.410724 2.536899 2.078901 34 H 3.218259 2.282878 6.428940 3.350314 2.061191 35 H 4.400729 4.967912 6.900659 2.509851 5.192260 36 H 4.818381 3.950824 5.428174 3.122455 5.134174 37 H 3.891534 4.674734 7.063042 3.837428 5.915724 38 H 5.159547 4.537278 6.319378 0.973350 2.547305 39 H 6.419173 4.489492 4.494618 2.348394 3.908845 40 H 6.954866 2.580167 2.608440 5.832431 4.986911 41 H 8.326438 5.190380 2.590350 4.773606 5.422993 42 H 5.678562 2.971327 5.834125 4.872713 2.128557 43 H 2.451322 6.819960 11.090702 6.078820 6.631671 44 H 7.964989 5.999104 6.591420 4.682891 3.127575 45 H 4.423838 8.706739 12.639708 6.987910 8.074209 46 H 4.905130 7.435414 10.098999 3.924596 6.123355 47 H 6.774303 10.870438 14.500233 8.468489 9.802978 48 H 7.116543 9.901820 12.364759 6.203280 8.291409 6 7 8 9 10 6 N 0.000000 7 N 5.225874 0.000000 8 N 7.050951 2.253730 0.000000 9 N 7.614985 10.962668 13.054559 0.000000 10 C 3.213159 2.969870 4.412001 10.375836 0.000000 11 C 2.488391 4.469014 5.834487 10.047300 1.555552 12 C 3.592374 2.427823 3.601622 10.462393 1.547728 13 C 4.647825 3.293971 4.151104 11.798479 1.531824 14 C 2.992652 5.403291 6.895960 10.063501 2.546875 15 C 1.296412 4.946100 6.476978 8.869557 2.534520 16 C 5.515013 4.082959 4.243986 12.912431 2.561572 17 C 5.450019 3.618409 4.524867 12.160291 2.551367 18 C 1.380676 6.099511 7.854549 6.862603 4.405372 19 C 6.840354 4.972967 4.703188 14.202087 3.854631 20 C 6.787287 4.587309 4.959280 13.510437 3.842506 21 C 6.102749 2.198893 1.322927 12.521079 3.526202 22 C 2.315838 6.493857 7.949700 7.761664 4.760351 23 C 7.360944 5.157708 5.021970 14.446154 4.320736 24 C 2.460718 6.876601 8.793708 5.387719 5.527519 25 C 6.533277 1.321987 1.355548 12.115360 4.072723 26 C 3.739935 8.074389 9.904371 4.831552 6.815880 27 C 2.842289 6.701453 8.799364 4.832192 5.590217 28 C 4.878186 8.967302 10.885915 3.509129 7.921991 29 C 4.226585 7.749169 9.887660 3.508719 6.891350 30 C 5.071182 8.820886 10.877340 2.595980 7.953430 31 C 6.475106 9.980663 12.062884 1.158064 9.283657 32 H 3.328745 4.933560 5.913551 10.941458 2.140781 33 H 3.036745 2.721240 4.204778 9.492208 2.159783 34 H 3.998561 3.302576 3.914424 11.070236 2.200620 35 H 2.752494 5.337571 7.093764 9.273289 2.810083 36 H 4.032740 5.492426 6.787060 11.026174 2.769337 37 H 3.215044 6.409244 7.848707 10.085231 3.494374 38 H 3.798849 2.054860 4.152334 9.743704 1.936768 39 H 5.212549 3.575179 4.906237 11.446209 2.725263 40 H 7.583432 5.776987 5.185614 15.052836 4.715123 41 H 7.523159 5.201523 5.603459 13.908910 4.717988 42 H 6.402560 3.226334 2.155260 13.076953 3.916705 43 H 3.358764 7.324515 8.677458 7.724783 5.770809 44 H 7.266229 2.101917 2.151048 12.364408 4.910840 45 H 4.092561 8.464845 10.136975 5.635982 7.100529 46 H 2.470144 5.936553 8.096281 5.651319 4.807421 47 H 5.842887 9.924019 11.780509 3.489069 8.902930 48 H 4.861862 7.898016 10.099331 3.487736 7.226003 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902338 3.059520 0.000000 15 C 1.507560 2.889848 3.861828 2.489957 0.000000 16 C 3.167084 3.065024 1.393661 3.839917 4.494280 17 C 3.548891 3.660677 1.395495 3.583533 4.888895 18 C 3.671030 4.426058 5.880671 4.269965 2.216375 19 C 4.441251 4.372684 2.449622 4.853331 5.829660 20 C 4.723397 4.816133 2.436818 4.643010 6.145139 21 C 4.797955 2.527898 3.431215 6.002873 5.394390 22 C 3.914093 4.506857 6.162546 4.777026 2.434704 23 C 5.056935 5.074039 2.788912 5.161399 6.512907 24 C 4.940221 5.573957 7.020010 5.312585 3.585403 25 C 5.598254 3.473945 4.010401 6.516038 6.180357 26 C 6.159373 6.719151 8.317391 6.569548 4.720261 27 C 5.225680 5.826503 7.025376 5.365150 4.128032 28 C 7.354586 7.858944 9.422860 7.643896 5.971498 29 C 6.589084 7.108320 8.299662 6.632241 5.513672 30 C 7.537821 8.027495 9.414132 7.669845 6.301561 31 C 8.921742 9.365528 10.722732 8.981863 7.721682 32 H 1.094982 2.806176 2.643840 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190196 2.642762 34 H 2.721737 1.089870 2.897504 4.203614 3.034231 35 H 2.160694 4.172799 3.509402 1.090494 2.738303 36 H 2.170084 4.239827 2.690729 1.092343 3.443631 37 H 2.162210 4.697339 4.009988 1.092015 2.722319 38 H 3.227619 2.450271 2.685505 3.766772 3.750389 39 H 3.735662 3.917091 2.133652 3.578347 4.908650 40 H 5.159248 5.044452 3.426079 5.644764 6.480118 41 H 5.604431 5.735432 3.423563 5.339636 6.999261 42 H 4.942150 2.860752 3.752333 6.229794 5.529364 43 H 4.948824 5.364554 7.159264 5.825706 3.494257 44 H 6.457687 4.457045 4.797594 7.243224 7.037842 45 H 6.334150 6.888901 8.583810 6.863568 4.839083 46 H 4.581582 5.217751 6.174391 4.623730 3.728511 47 H 8.291669 8.766781 10.410591 8.612611 6.866390 48 H 7.060897 7.545628 8.551007 6.972896 6.151534 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634779 6.767560 0.000000 19 C 1.383907 2.789598 7.992096 0.000000 20 C 2.756228 1.392130 8.107009 2.428115 0.000000 21 C 3.402626 4.184892 6.871064 4.129583 4.804666 22 C 6.652759 7.247262 1.368387 8.008424 8.521725 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911405 7.745879 1.475047 9.258591 9.117032 25 C 4.534745 4.152870 7.385248 5.131165 4.785222 26 C 9.126267 9.106667 2.508024 10.487706 10.473751 27 C 8.100012 7.516493 2.484481 9.396010 8.888730 28 C 10.322351 10.101157 3.778898 11.675170 11.479566 29 C 9.423549 8.688068 3.763898 10.701173 10.047573 30 C 10.454795 9.913678 4.266648 11.771449 11.286295 31 C 11.808806 11.139390 5.704548 13.109993 12.500609 32 H 2.766071 3.847354 4.314957 3.986230 4.812342 33 H 4.123163 4.470968 3.661013 5.449162 5.722547 34 H 2.941937 4.209915 4.682382 4.229709 5.209678 35 H 4.550440 3.773951 4.072067 5.566409 4.932712 36 H 3.379823 2.959407 5.335496 4.154876 3.803474 37 H 4.573623 4.590052 4.289794 5.531361 5.540833 38 H 3.962454 2.850668 4.918427 5.012227 4.164726 39 H 3.355143 1.083636 6.547203 3.873198 2.148269 40 H 2.153577 3.872235 8.656949 1.082684 3.413447 41 H 3.839270 2.167378 8.869559 3.400619 1.083205 42 H 3.336192 4.693509 7.096381 3.998075 5.204746 43 H 7.568385 8.282367 2.213757 8.915567 9.545274 44 H 5.408972 4.672107 8.125676 5.877825 5.187703 45 H 9.249606 9.498265 2.735425 10.614454 10.840279 46 H 7.331507 6.551545 2.673654 8.582541 7.912744 47 H 11.258277 11.134498 4.655109 12.620058 12.511611 48 H 9.762781 8.772000 4.633949 10.984685 10.096538 21 22 23 24 25 21 C 0.000000 22 C 6.838788 0.000000 23 C 4.756429 8.826554 0.000000 24 C 7.935952 2.536606 9.768554 0.000000 25 C 2.091641 7.702876 5.217596 8.163992 0.000000 26 C 9.019650 3.022340 11.072352 1.401398 9.329295 27 C 8.102166 3.766829 9.714426 1.400883 7.982201 28 C 10.096239 4.404155 12.175175 2.421992 10.203775 29 C 9.283159 4.948123 10.949269 2.422092 8.983888 30 C 10.214354 5.202873 12.118764 2.791739 10.045976 31 C 11.476823 6.616591 13.395770 4.229655 11.165102 32 H 4.769658 4.230353 4.839216 5.697246 5.924822 33 H 3.245554 3.817826 6.101950 4.694159 3.888759 34 H 2.642638 4.446219 5.187801 5.973791 4.134747 35 H 6.321484 4.870488 5.692980 4.864237 6.511051 36 H 5.984278 5.798384 4.301790 6.375710 6.461953 37 H 6.875044 4.677479 5.930377 5.330660 7.535839 38 H 3.770734 5.622578 5.056353 5.623925 3.250718 39 H 4.679949 7.217284 3.372181 7.354283 4.237081 40 H 4.581974 8.525221 2.163095 9.987338 5.830077 41 H 5.641253 9.388980 2.141594 9.781062 5.299136 42 H 1.081186 6.863214 4.882307 8.275306 3.152559 43 H 7.558653 1.079931 9.797251 2.941658 8.489011 44 H 3.136003 8.552053 5.751033 8.775861 1.080514 45 H 9.163888 2.726656 11.317426 2.162043 9.695421 46 H 7.457013 4.031376 8.803728 2.146765 7.220675 47 H 10.970524 5.067835 13.169763 3.406303 11.140391 48 H 9.612533 5.890387 11.101030 3.406751 9.088350 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791393 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805408 6.152859 8.075667 7.531885 8.391886 33 H 5.793978 4.973997 6.893718 6.218404 7.075074 34 H 7.004472 6.441766 8.237028 7.763114 8.570176 35 H 6.184683 4.663370 7.125232 5.846781 6.979259 36 H 7.651401 6.350131 8.709222 7.585774 8.679478 37 H 6.461324 5.534625 7.555017 6.775406 7.690677 38 H 6.962731 5.268611 7.825785 6.358727 7.562019 39 H 8.745077 6.945775 9.631639 8.025422 9.311116 40 H 11.158245 10.231454 12.394071 11.563454 12.578618 41 H 11.162336 9.422303 12.094426 10.502083 11.793541 42 H 9.289250 8.602811 10.445421 9.838466 10.693801 43 H 2.915837 4.304323 4.246507 5.302451 5.276725 44 H 9.947896 8.450083 10.721578 9.342853 10.443865 45 H 1.084491 3.404088 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148323 3.394218 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400772 3.328662 0.000000 34 H 9.948908 2.561728 1.782501 0.000000 35 H 8.227838 3.061641 4.270739 4.700122 0.000000 36 H 9.964100 2.502124 4.748382 4.521425 1.777446 37 H 9.003277 2.487970 4.909415 4.831387 1.774742 38 H 8.742586 4.038741 2.568721 3.507329 3.451255 39 H 10.468110 4.301940 4.513874 4.670642 3.444754 40 H 13.943656 4.520842 6.127500 4.696106 6.452397 41 H 12.943721 5.786626 6.577094 6.217061 5.484004 42 H 12.002948 4.678403 3.636189 2.534512 6.707339 43 H 6.618754 5.166375 4.632644 5.208057 5.933089 44 H 11.474909 6.864972 4.778420 5.186550 7.124945 45 H 4.587306 6.825589 5.997923 7.008181 6.640077 46 H 4.600529 5.593213 4.470830 5.942111 3.823031 47 H 2.674481 8.950901 7.788146 9.076911 8.139936 48 H 2.673190 8.068395 6.704301 8.303092 6.075130 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964521 4.801578 0.000000 39 H 3.097191 4.633673 2.389007 0.000000 40 H 4.973733 6.199905 5.988069 4.955817 0.000000 41 H 4.461139 6.230687 4.723859 2.501634 4.297754 42 H 6.204825 6.991383 4.582107 5.345917 4.213248 43 H 6.842569 5.654551 6.600939 8.272243 9.366258 44 H 7.148841 8.296948 3.767699 4.597802 6.605413 45 H 7.951007 6.661067 7.482512 9.248841 11.197184 46 H 5.534262 4.945455 4.347620 5.924009 9.469606 47 H 9.689418 8.460499 8.859927 10.691193 13.301840 48 H 7.841378 7.199155 6.451460 8.004095 11.903507 41 42 43 44 45 41 H 0.000000 42 H 6.127517 0.000000 43 H 10.431396 7.514572 0.000000 44 H 5.501828 4.169017 9.341502 0.000000 45 H 11.600513 9.311769 2.266659 10.393329 0.000000 46 H 8.400496 8.024979 4.774343 7.656916 4.295508 47 H 13.147527 11.272919 4.702312 11.668707 2.461122 48 H 10.446439 10.258298 6.322348 9.332851 4.959564 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484416 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906816144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3359 2814. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000842 -0.000003169 -0.000002122 2 9 0.000000598 -0.000002423 -0.000000111 3 9 -0.000000374 0.000001275 0.000000692 4 8 -0.000000228 0.000001466 0.000000630 5 7 0.000000180 -0.000001236 0.000003276 6 7 0.000000060 -0.000000112 -0.000001478 7 7 -0.000000282 0.000000371 0.000004168 8 7 -0.000000040 -0.000001315 0.000005290 9 7 -0.000000716 0.000002679 -0.000001146 10 6 -0.000000219 0.000000070 0.000000297 11 6 0.000000298 -0.000000286 -0.000001557 12 6 0.000000246 -0.000001490 0.000001502 13 6 -0.000000069 0.000000291 0.000000357 14 6 -0.000000035 0.000001028 -0.000002689 15 6 0.000000340 -0.000001185 -0.000001612 16 6 0.000000109 -0.000000876 0.000000186 17 6 -0.000000356 0.000001889 0.000000757 18 6 0.000000464 -0.000001177 -0.000001625 19 6 0.000000120 -0.000000594 0.000000258 20 6 -0.000000633 0.000002216 0.000000747 21 6 0.000000160 -0.000001906 0.000003747 22 6 0.000000664 -0.000002709 -0.000002062 23 6 -0.000000169 0.000000994 0.000000744 24 6 0.000000168 -0.000000335 -0.000001624 25 6 -0.000000402 0.000000052 0.000005199 26 6 0.000000394 -0.000001068 -0.000002163 27 6 -0.000000127 0.000001364 -0.000001153 28 6 0.000000064 -0.000000383 -0.000001908 29 6 -0.000000480 0.000002059 -0.000001041 30 6 -0.000000312 0.000001248 -0.000001405 31 6 -0.000000046 0.000002196 -0.000001416 32 1 0.000000372 -0.000001441 -0.000001791 33 1 0.000000246 -0.000001460 0.000001588 34 1 0.000000499 -0.000002551 0.000001048 35 1 -0.000000299 0.000001976 -0.000002393 36 1 -0.000000195 0.000001473 -0.000002699 37 1 0.000000088 0.000000628 -0.000004034 38 1 -0.000000515 0.000001520 0.000001891 39 1 -0.000000693 0.000002961 0.000000842 40 1 0.000000340 -0.000001598 0.000000134 41 1 -0.000000800 0.000003499 0.000001027 42 1 0.000000437 -0.000003183 0.000003513 43 1 0.000000915 -0.000003749 -0.000002082 44 1 -0.000000632 0.000001049 0.000006282 45 1 0.000000682 -0.000002380 -0.000002375 46 1 -0.000000333 0.000001939 -0.000000830 47 1 0.000000357 -0.000000980 -0.000002225 48 1 -0.000000684 0.000003362 -0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000056 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= -1.50D-11 DEPred=-2.83D-11 R= 5.30D-01 Trust test= 5.30D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00271 0.00290 0.00449 0.00601 Eigenvalues --- 0.00840 0.00941 0.01306 0.01502 0.01524 Eigenvalues --- 0.01607 0.01846 0.01965 0.02083 0.02106 Eigenvalues --- 0.02148 0.02152 0.02186 0.02192 0.02200 Eigenvalues --- 0.02202 0.02213 0.02223 0.02238 0.02265 Eigenvalues --- 0.02277 0.02285 0.02310 0.02313 0.02490 Eigenvalues --- 0.02509 0.02785 0.02845 0.03013 0.04098 Eigenvalues --- 0.04886 0.05130 0.05280 0.05635 0.05700 Eigenvalues --- 0.05725 0.05834 0.06717 0.07135 0.07242 Eigenvalues --- 0.07781 0.08471 0.08777 0.09244 0.12261 Eigenvalues --- 0.14307 0.15097 0.15205 0.15945 0.15985 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16013 Eigenvalues --- 0.16027 0.16043 0.16102 0.16330 0.17279 Eigenvalues --- 0.17598 0.20244 0.20398 0.21207 0.22053 Eigenvalues --- 0.22521 0.22754 0.23091 0.23736 0.24089 Eigenvalues --- 0.24244 0.24433 0.24916 0.25006 0.25186 Eigenvalues --- 0.25407 0.25975 0.26613 0.26845 0.27969 Eigenvalues --- 0.28548 0.29272 0.29795 0.30848 0.31691 Eigenvalues --- 0.32539 0.33733 0.34087 0.34223 0.34563 Eigenvalues --- 0.34575 0.34635 0.34971 0.35008 0.35251 Eigenvalues --- 0.35452 0.35478 0.35547 0.35619 0.35681 Eigenvalues --- 0.35702 0.35894 0.35930 0.36280 0.36568 Eigenvalues --- 0.37117 0.39983 0.40745 0.42129 0.42728 Eigenvalues --- 0.43068 0.43512 0.44410 0.45969 0.46160 Eigenvalues --- 0.46580 0.46856 0.47280 0.47542 0.47682 Eigenvalues --- 0.48198 0.49400 0.50260 0.51059 0.52310 Eigenvalues --- 0.52904 0.53323 0.55343 0.56565 0.60555 Eigenvalues --- 0.63414 0.65845 1.30362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.61837668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43523 0.56477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07691 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 0.00000 -0.00001 3.02899 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00001 0.00000 -0.00000 -1.01976 D11 1.05771 -0.00000 -0.00001 0.00000 -0.00000 1.05771 D12 3.12697 -0.00000 -0.00001 0.00000 -0.00000 3.12697 D13 1.96672 -0.00000 -0.00002 0.00001 -0.00001 1.96671 D14 -2.23900 -0.00000 -0.00002 0.00001 -0.00001 -2.23901 D15 -0.16973 -0.00000 -0.00002 0.00001 -0.00001 -0.16975 D16 -0.01977 0.00000 -0.00000 0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01912 0.00000 0.00001 -0.00000 0.00001 -3.01911 D19 0.12974 0.00000 0.00001 -0.00001 0.00001 0.12975 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00001 0.00000 -0.00001 -0.92971 D31 1.22383 -0.00000 -0.00001 0.00000 -0.00001 1.22383 D32 -3.00988 -0.00000 -0.00001 0.00000 -0.00001 -3.00988 D33 -2.99580 -0.00000 -0.00001 0.00000 -0.00001 -2.99580 D34 -0.84226 -0.00000 -0.00001 0.00000 -0.00000 -0.84226 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00001 1.20721 D36 1.16424 -0.00000 -0.00001 0.00000 -0.00001 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00000 -2.96541 D38 -0.91593 -0.00000 -0.00001 0.00000 -0.00001 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 0.00000 -0.00000 0.09974 D50 1.18183 -0.00000 -0.00000 0.00000 -0.00000 1.18183 D51 -1.95863 -0.00000 -0.00000 0.00000 -0.00000 -1.95863 D52 -0.93700 0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 -0.00000 0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86190 -0.00000 -0.00001 0.00000 -0.00001 1.86189 D64 -1.28325 -0.00000 -0.00001 0.00000 -0.00000 -1.28326 D65 -2.25644 -0.00000 -0.00001 0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 -0.00000 0.00000 -0.00000 0.88159 D67 -0.17299 -0.00000 -0.00001 0.00000 -0.00001 -0.17300 D68 2.96504 -0.00000 -0.00000 0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95743 -0.00000 -0.00004 -0.00001 -0.00005 -2.95748 D90 0.18422 -0.00000 -0.00004 -0.00001 -0.00005 0.18417 D91 0.19225 -0.00000 -0.00004 -0.00001 -0.00005 0.19220 D92 -2.94928 -0.00000 -0.00004 -0.00001 -0.00005 -2.94933 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02097 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.876073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758478 -1.549779 2.613154 2 9 0 -3.555806 -0.925767 1.739886 3 9 0 -6.938357 -0.987069 -1.492548 4 8 0 -0.783355 0.307707 -1.220975 5 7 0 -2.204882 2.004743 0.785052 6 7 0 1.569471 -1.036508 0.238546 7 7 0 -1.995510 2.742852 -0.324613 8 7 0 -3.831045 3.466087 0.764900 9 7 0 8.697603 0.778804 -1.731829 10 6 0 -1.506805 -0.179104 -0.116118 11 6 0 -0.867425 -1.537320 0.291544 12 6 0 -1.388668 0.834268 1.047747 13 6 0 -2.976218 -0.397399 -0.489825 14 6 0 -0.783727 -2.490951 -0.902948 15 6 0 0.499031 -1.348837 0.899826 16 6 0 -3.934697 -0.765124 0.452717 17 6 0 -3.419996 -0.236721 -1.803084 18 6 0 2.669531 -0.932284 1.066360 19 6 0 -5.270007 -0.969413 0.152031 20 6 0 -4.751635 -0.432643 -2.158578 21 6 0 -3.307923 2.438380 1.413202 22 6 0 2.416820 -1.173172 2.389460 23 6 0 -5.651481 -0.795730 -1.169774 24 6 0 3.974362 -0.574138 0.479068 25 6 0 -2.994495 3.608086 -0.292233 26 6 0 5.158470 -0.666111 1.222940 27 6 0 4.034977 -0.132604 -0.849030 28 6 0 6.375831 -0.316996 0.660365 29 6 0 5.247861 0.217522 -1.423037 30 6 0 6.421632 0.126971 -0.666847 31 6 0 7.682349 0.488014 -1.256629 32 1 0 -1.519063 -1.968853 1.058443 33 1 0 -0.344495 1.144787 1.133287 34 1 0 -1.720150 0.407369 1.994158 35 1 0 -0.125940 -2.073308 -1.665882 36 1 0 -1.773977 -2.651239 -1.335297 37 1 0 -0.383424 -3.454991 -0.582201 38 1 0 -1.027230 1.242319 -1.341120 39 1 0 -2.694802 0.040869 -2.558931 40 1 0 -5.980316 -1.250620 0.919226 41 1 0 -5.092961 -0.308930 -3.179129 42 1 0 -3.676109 1.985251 2.323190 43 1 0 3.096199 -1.142915 3.228375 44 1 0 -3.115926 4.364876 -1.053833 45 1 0 5.135628 -1.024055 2.246402 46 1 0 3.118264 -0.065511 -1.422771 47 1 0 7.289903 -0.391378 1.238468 48 1 0 5.291611 0.561378 -2.450336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445788 0.000000 3 F 8.741550 4.679107 0.000000 4 O 4.530789 4.239651 6.295574 0.000000 5 N 4.975750 3.365203 6.045179 2.987443 0.000000 6 N 2.561234 5.341793 8.682296 3.077808 4.877870 7 N 5.885712 4.489482 6.301438 2.864039 1.349073 8 N 7.045472 4.507188 5.880651 4.817415 2.186399 9 N 9.345099 12.849295 15.737179 9.506390 11.256189 10 C 3.802523 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114335 6.351533 2.387238 3.818187 12 C 3.569932 2.876329 6.369413 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137486 6.363077 2.816669 5.008022 15 C 1.744472 4.162498 7.821065 2.981014 4.309387 16 C 5.225807 1.351358 3.585428 3.726013 3.282509 17 C 6.219881 3.611907 3.610861 2.754474 3.633058 18 C 2.534955 6.261668 9.942963 4.323412 5.697820 19 C 6.537322 2.337022 2.342722 4.862739 4.317558 20 C 7.374196 4.107457 2.352176 4.144209 4.592576 21 C 5.820731 3.389049 5.775564 4.225175 1.341384 22 C 1.715217 6.012937 10.130348 5.046718 5.833815 23 C 7.481090 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643083 11.097081 5.128710 6.702783 25 C 7.009255 5.000041 6.173350 4.079732 2.086802 26 C 4.698244 8.733456 12.402020 6.498178 7.845008 27 C 4.972982 8.059254 11.025347 4.852683 6.795168 28 C 6.073532 10.008665 13.503763 7.428568 8.890143 29 C 6.290370 9.424210 12.245806 6.035273 7.975788 30 C 6.755828 10.317455 13.431760 7.228524 8.947110 31 C 8.189494 11.716399 14.696822 8.467699 10.209127 32 H 2.789255 2.387617 6.069613 3.304503 4.041603 33 H 3.266074 3.868807 7.410724 2.536898 2.078901 34 H 3.218257 2.282880 6.428940 3.350314 2.061191 35 H 4.400731 4.967905 6.900650 2.509854 5.192262 36 H 4.818383 3.950812 5.428168 3.122461 5.134173 37 H 3.891539 4.674727 7.063039 3.837430 5.915724 38 H 5.159539 4.537278 6.319377 0.973350 2.547305 39 H 6.419172 4.489492 4.494617 2.348395 3.908842 40 H 6.954871 2.580167 2.608440 5.832431 4.986912 41 H 8.326439 5.190380 2.590350 4.773606 5.422990 42 H 5.678563 2.971321 5.834107 4.872709 2.128557 43 H 2.451321 6.819965 11.090704 6.078812 6.631669 44 H 7.964982 5.999106 6.591416 4.682889 3.127575 45 H 4.423837 8.706735 12.639708 6.987893 8.074171 46 H 4.905134 7.435432 10.098998 3.924620 6.123424 47 H 6.774302 10.870436 14.500230 8.468474 9.802954 48 H 7.116545 9.901836 12.364755 6.203297 8.291469 6 7 8 9 10 6 N 0.000000 7 N 5.225878 0.000000 8 N 7.050957 2.253730 0.000000 9 N 7.614985 10.962682 13.054584 0.000000 10 C 3.213161 2.969871 4.411996 10.375839 0.000000 11 C 2.488391 4.469015 5.834483 10.047300 1.555552 12 C 3.592381 2.427822 3.601622 10.462408 1.547728 13 C 4.647825 3.293973 4.151095 11.798479 1.531824 14 C 2.992650 5.403293 6.895953 10.063496 2.546876 15 C 1.296412 4.946100 6.476979 8.869557 2.534520 16 C 5.515014 4.082963 4.243978 12.912434 2.561572 17 C 5.450018 3.618410 4.524853 12.160286 2.551367 18 C 1.380677 6.099511 7.854555 6.862604 4.405373 19 C 6.840354 4.972970 4.703178 14.202088 3.854631 20 C 6.787286 4.587311 4.959264 13.510430 3.842506 21 C 6.102756 2.198893 1.322927 12.521104 3.526197 22 C 2.315838 6.493851 7.949701 7.761666 4.760349 23 C 7.360944 5.157711 5.021956 14.446150 4.320736 24 C 2.460718 6.876605 8.793719 5.387720 5.527521 25 C 6.533281 1.321987 1.355548 12.115379 4.072720 26 C 3.739938 8.074365 9.904355 4.831552 6.815874 27 C 2.842285 6.701494 8.799412 4.832192 5.590229 28 C 4.878188 8.967284 10.885906 3.509129 7.921987 29 C 4.226582 7.749209 9.887708 3.508719 6.891361 30 C 5.071182 8.820898 10.877361 2.595980 7.953433 31 C 6.475106 9.980677 12.062908 1.158064 9.283661 32 H 3.328745 4.933560 5.913545 10.941457 2.140781 33 H 3.036754 2.721238 4.204780 9.492227 2.159783 34 H 3.998570 3.302576 3.914424 11.070253 2.200621 35 H 2.752495 5.337574 7.093759 9.273285 2.810083 36 H 4.032740 5.492429 6.787050 11.026169 2.769337 37 H 3.215041 6.409246 7.848701 10.085222 3.494375 38 H 3.798849 2.054861 4.152330 9.743709 1.936767 39 H 5.212547 3.575178 4.906223 11.446201 2.725263 40 H 7.583433 5.776992 5.185606 15.052838 4.715123 41 H 7.523156 5.201523 5.603441 13.908900 4.717988 42 H 6.402568 3.226334 2.155260 13.076981 3.916700 43 H 3.358764 7.324508 8.677461 7.724788 5.770807 44 H 7.266232 2.101917 2.151048 12.364427 4.910839 45 H 4.092568 8.464799 10.136935 5.635981 7.100518 46 H 2.470136 5.936627 8.096357 5.651319 4.807443 47 H 5.842890 9.923986 11.780483 3.489069 8.902922 48 H 4.861857 7.898080 10.099403 3.487736 7.226019 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059517 0.000000 15 C 1.507560 2.889850 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839911 4.494282 17 C 3.548893 3.660676 1.395495 3.583533 4.888895 18 C 3.671031 4.426063 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853325 5.829662 20 C 4.723398 4.816132 2.436818 4.643009 6.145139 21 C 4.797951 2.527898 3.431207 6.002867 5.394391 22 C 3.914093 4.506856 6.162545 4.777027 2.434704 23 C 5.056935 5.074039 2.788912 5.161395 6.512908 24 C 4.940221 5.573966 7.020011 5.312584 3.585404 25 C 5.598252 3.473945 4.010397 6.516035 6.180357 26 C 6.159377 6.719140 8.317387 6.569562 4.720264 27 C 5.225675 5.826537 7.025382 5.365129 4.128030 28 C 7.354589 7.858938 9.422856 7.643906 5.971500 29 C 6.589080 7.108352 8.299667 6.632222 5.513670 30 C 7.537820 8.027508 9.414132 7.669841 6.301561 31 C 8.921741 9.365543 10.722733 8.981858 7.721682 32 H 1.094982 2.806173 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642763 34 H 2.721736 1.089870 2.897504 4.203613 3.034235 35 H 2.160695 4.172801 3.509397 1.090494 2.738304 36 H 2.170084 4.239826 2.690725 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722319 38 H 3.227619 2.450271 2.685504 3.766775 3.750386 39 H 3.735665 3.917090 2.133652 3.578351 4.908650 40 H 5.159247 5.044453 3.426079 5.644756 6.480120 41 H 5.604432 5.735431 3.423563 5.339636 6.999261 42 H 4.942145 2.860752 3.752322 6.229785 5.529367 43 H 4.948824 5.364553 7.159264 5.825707 3.494257 44 H 6.457686 4.457045 4.797591 7.243222 7.037841 45 H 6.334158 6.888873 8.583803 6.863596 4.839089 46 H 4.581574 5.217806 6.174403 4.623690 3.728507 47 H 8.291673 8.766765 10.410584 8.612628 6.866392 48 H 7.060890 7.545674 8.551015 6.972866 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767558 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402618 4.184880 6.871071 4.129574 4.804652 22 C 6.652762 7.247260 1.368387 8.008427 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745876 1.475047 9.258593 9.117029 25 C 4.534744 4.152862 7.385250 5.131162 4.785214 26 C 9.126266 9.106661 2.508024 10.487705 10.473746 27 C 8.100020 7.516493 2.484482 9.396014 8.888728 28 C 10.322350 10.101150 3.778898 11.675169 11.479560 29 C 9.423556 8.688067 3.763899 10.701177 10.047569 30 C 10.454798 9.913674 4.266649 11.771450 11.286289 31 C 11.808809 11.139386 5.704548 13.109994 12.500604 32 H 2.766072 3.847358 4.314957 3.986232 4.812347 33 H 4.123164 4.470967 3.661018 5.449162 5.722547 34 H 2.941938 4.209914 4.682390 4.229710 5.209678 35 H 4.550433 3.773947 4.072068 5.566400 4.932706 36 H 3.379813 2.959409 5.335496 4.154866 3.803473 37 H 4.573618 4.590053 4.289795 5.531355 5.540833 38 H 3.962454 2.850666 4.918424 5.012227 4.164725 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839271 2.167378 8.869556 3.400619 1.083205 42 H 3.336180 4.693494 7.096392 3.998060 5.204729 43 H 7.568388 8.282365 2.213758 8.915571 9.545274 44 H 5.408972 4.672101 8.125677 5.877824 5.187696 45 H 9.249602 9.498259 2.735426 10.614452 10.840276 46 H 7.331519 6.551549 2.673655 8.582548 7.912744 47 H 11.258273 11.134490 4.655109 12.620055 12.511605 48 H 9.762791 8.772000 4.633949 10.984690 10.096534 21 22 23 24 25 21 C 0.000000 22 C 6.838791 0.000000 23 C 4.756416 8.826556 0.000000 24 C 7.935965 2.536607 9.768553 0.000000 25 C 2.091641 7.702872 5.217590 8.163998 0.000000 26 C 9.019638 3.022338 11.072349 1.401398 9.329273 27 C 8.102211 3.766833 9.714426 1.400883 7.982246 28 C 10.096234 4.404154 12.175172 2.421992 10.203759 29 C 9.283205 4.948126 10.949268 2.422092 8.983934 30 C 10.214374 5.202875 12.118761 2.791739 10.045991 31 C 11.476846 6.616593 13.395767 4.229655 11.165120 32 H 4.769652 4.230353 4.839220 5.697246 5.924819 33 H 3.245556 3.817822 6.101950 4.694170 3.888760 34 H 2.642639 4.446222 5.187801 5.973802 4.134747 35 H 6.321479 4.870490 5.692972 4.864237 6.511049 36 H 5.984268 5.798386 4.301784 6.375709 6.461950 37 H 6.875038 4.677482 5.930374 5.330657 7.535837 38 H 3.770731 5.622571 5.056353 5.623924 3.250715 39 H 4.679937 7.217281 3.372181 7.354279 4.237071 40 H 4.581966 8.525226 2.163095 9.987340 5.830076 41 H 5.641239 9.388978 2.141594 9.781057 5.299127 42 H 1.081186 6.863222 4.882289 8.275322 3.152559 43 H 7.558657 1.079931 9.797253 2.941660 8.489008 44 H 3.136003 8.552048 5.751029 8.775866 1.080514 45 H 9.163854 2.726649 11.317425 2.162043 9.695375 46 H 7.457083 4.031382 8.803729 2.146765 7.220752 47 H 10.970504 5.067832 13.169758 3.406303 11.140359 48 H 9.612599 5.890392 11.101029 3.406751 9.088421 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152854 8.075670 7.531881 8.391885 33 H 5.793964 4.974041 6.893710 6.218445 7.075091 34 H 7.004466 6.441799 8.237026 7.763146 8.570191 35 H 6.184698 4.663348 7.125243 5.846761 6.979255 36 H 7.651414 6.350112 8.709232 7.585756 8.679475 37 H 6.461345 5.534593 7.555032 6.775376 7.690670 38 H 6.962714 5.268633 7.825772 6.358748 7.562023 39 H 8.745070 6.945773 9.631630 8.025419 9.311109 40 H 11.158246 10.231460 12.394072 11.563459 12.578621 41 H 11.162331 9.422298 12.094418 10.502076 11.793533 42 H 9.289244 8.602856 10.445421 9.838512 10.693825 43 H 2.915832 4.304331 4.246505 5.302459 5.276729 44 H 9.947871 8.450128 10.721559 9.342900 10.443878 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400791 3.328658 0.000000 34 H 9.948925 2.561724 1.782501 0.000000 35 H 8.227834 3.061641 4.270744 4.700123 0.000000 36 H 9.964096 2.502124 4.748383 4.521422 1.777446 37 H 9.003268 2.487970 4.909417 4.831386 1.774742 38 H 8.742590 4.038741 2.568721 3.507330 3.451258 39 H 10.468103 4.301946 4.513873 4.670641 3.444754 40 H 13.943658 4.520843 6.127501 4.696107 6.452388 41 H 12.943712 5.786632 6.577093 6.217061 5.483999 42 H 12.002974 4.678394 3.636193 2.534512 6.707332 43 H 6.618758 5.166374 4.632640 5.208060 5.933091 44 H 11.474926 6.864969 4.778420 5.186551 7.124944 45 H 4.587305 6.825598 5.997887 7.008158 6.640105 46 H 4.600529 5.593204 4.470901 5.942161 3.822985 47 H 2.674482 8.950905 7.788125 9.076900 8.139955 48 H 2.673190 8.068388 6.704359 8.303135 6.075097 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964525 4.801580 0.000000 39 H 3.097199 4.633678 2.389004 0.000000 40 H 4.973721 6.199898 5.988069 4.955817 0.000000 41 H 4.461141 6.230688 4.723857 2.501634 4.297755 42 H 6.204811 6.991374 4.582103 5.345903 4.213234 43 H 6.842570 5.654553 6.600931 8.272240 9.366264 44 H 7.148840 8.296947 3.767697 4.597793 6.605413 45 H 7.951033 6.661109 7.482485 9.248833 11.197184 46 H 5.534226 4.945397 4.347667 5.924011 9.469614 47 H 9.689435 8.460526 8.859906 10.691183 13.301839 48 H 7.841349 7.199109 6.451496 8.004094 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127499 0.000000 43 H 10.431394 7.514582 0.000000 44 H 5.501819 4.169017 9.341497 0.000000 45 H 11.600509 9.311741 2.266642 10.393280 0.000000 46 H 8.400492 8.025045 4.774353 7.656994 4.295509 47 H 13.147520 11.272905 4.702307 11.668670 2.461120 48 H 10.446431 10.258361 6.322358 9.332925 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907413475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 824. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2421 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000810 -0.000003140 -0.000001997 2 9 0.000000524 -0.000002411 -0.000000143 3 9 -0.000000349 0.000001273 0.000000714 4 8 -0.000000317 0.000001455 0.000000661 5 7 0.000000052 -0.000001009 0.000003045 6 7 0.000000415 -0.000000100 -0.000001600 7 7 -0.000000431 0.000000139 0.000004240 8 7 -0.000000250 -0.000001160 0.000005384 9 7 -0.000000448 0.000002770 -0.000001250 10 6 -0.000000118 0.000000058 0.000000265 11 6 0.000000177 -0.000000442 -0.000001615 12 6 0.000000140 -0.000001298 0.000001512 13 6 -0.000000141 0.000000288 0.000000390 14 6 -0.000000059 0.000001016 -0.000002707 15 6 0.000000127 -0.000001186 -0.000001510 16 6 0.000000260 -0.000000857 0.000000192 17 6 -0.000000405 0.000001902 0.000000785 18 6 0.000000469 -0.000001121 -0.000001609 19 6 0.000000143 -0.000000607 0.000000366 20 6 -0.000000534 0.000002255 0.000000778 21 6 0.000000417 -0.000002218 0.000003926 22 6 0.000000699 -0.000002733 -0.000002171 23 6 -0.000000265 0.000000997 0.000000561 24 6 0.000000089 -0.000000346 -0.000001610 25 6 -0.000000116 0.000000087 0.000005095 26 6 0.000000307 -0.000001129 -0.000002147 27 6 -0.000000157 0.000001338 -0.000001047 28 6 0.000000195 -0.000000350 -0.000002072 29 6 -0.000000332 0.000002133 -0.000000954 30 6 -0.000000109 0.000001295 -0.000001453 31 6 -0.000000609 0.000002018 -0.000001192 32 1 0.000000416 -0.000001434 -0.000001865 33 1 0.000000223 -0.000001464 0.000001594 34 1 0.000000504 -0.000002590 0.000001060 35 1 -0.000000272 0.000002010 -0.000002409 36 1 -0.000000162 0.000001481 -0.000002674 37 1 0.000000105 0.000000646 -0.000004012 38 1 -0.000000447 0.000001497 0.000001891 39 1 -0.000000688 0.000002908 0.000000852 40 1 0.000000313 -0.000001596 0.000000147 41 1 -0.000000808 0.000003477 0.000001064 42 1 0.000000431 -0.000003120 0.000003509 43 1 0.000000905 -0.000003744 -0.000002114 44 1 -0.000000650 0.000001071 0.000006250 45 1 0.000000678 -0.000002426 -0.000002466 46 1 -0.000000365 0.000001991 -0.000000801 47 1 0.000000338 -0.000001028 -0.000002279 48 1 -0.000000702 0.000003401 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000063 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= -2.73D-12 DEPred=-2.88D-11 R= 9.49D-02 Trust test= 9.49D-02 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00252 0.00370 0.00484 0.00578 Eigenvalues --- 0.00856 0.00939 0.01285 0.01501 0.01509 Eigenvalues --- 0.01621 0.01846 0.01972 0.02083 0.02106 Eigenvalues --- 0.02148 0.02154 0.02187 0.02190 0.02199 Eigenvalues --- 0.02203 0.02213 0.02223 0.02238 0.02265 Eigenvalues --- 0.02275 0.02287 0.02309 0.02316 0.02475 Eigenvalues --- 0.02505 0.02799 0.02859 0.03017 0.04099 Eigenvalues --- 0.04876 0.05123 0.05271 0.05634 0.05692 Eigenvalues --- 0.05720 0.05850 0.06697 0.07010 0.07099 Eigenvalues --- 0.07774 0.08448 0.08734 0.09228 0.12226 Eigenvalues --- 0.13941 0.14988 0.15294 0.15946 0.15984 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16011 Eigenvalues --- 0.16026 0.16043 0.16105 0.16329 0.17283 Eigenvalues --- 0.17565 0.20238 0.20393 0.20828 0.22047 Eigenvalues --- 0.22463 0.22761 0.23086 0.23755 0.24062 Eigenvalues --- 0.24243 0.24407 0.24912 0.25004 0.25180 Eigenvalues --- 0.25393 0.25975 0.26627 0.26831 0.27969 Eigenvalues --- 0.28466 0.29254 0.29746 0.30880 0.31523 Eigenvalues --- 0.32513 0.33640 0.34075 0.34218 0.34558 Eigenvalues --- 0.34576 0.34639 0.34970 0.34995 0.35186 Eigenvalues --- 0.35450 0.35479 0.35539 0.35617 0.35664 Eigenvalues --- 0.35698 0.35894 0.35928 0.36279 0.36546 Eigenvalues --- 0.37035 0.39774 0.40670 0.42131 0.42627 Eigenvalues --- 0.42880 0.43437 0.44383 0.45922 0.46116 Eigenvalues --- 0.46555 0.46830 0.47289 0.47584 0.47722 Eigenvalues --- 0.48211 0.49351 0.50052 0.50970 0.52256 Eigenvalues --- 0.52903 0.53274 0.55359 0.56563 0.60489 Eigenvalues --- 0.63273 0.65796 1.30342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-7.44796844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35094 0.64906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 -0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 -0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 -0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 -0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11377 0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 -0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02899 -0.00000 0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 -0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01976 0.00000 0.00000 -0.00001 -0.00001 -1.01976 D11 1.05771 -0.00000 0.00000 -0.00001 -0.00001 1.05770 D12 3.12697 0.00000 0.00000 -0.00001 -0.00001 3.12696 D13 1.96671 -0.00000 0.00001 -0.00002 -0.00002 1.96670 D14 -2.23901 -0.00000 0.00001 -0.00002 -0.00002 -2.23902 D15 -0.16975 -0.00000 0.00001 -0.00002 -0.00002 -0.16976 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 -0.00000 0.00001 0.00001 -3.01910 D19 0.12975 0.00000 -0.00000 0.00001 0.00001 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92971 0.00000 0.00000 -0.00001 -0.00000 -0.92971 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00000 1.22383 D32 -3.00988 0.00000 0.00000 -0.00001 -0.00000 -3.00988 D33 -2.99580 0.00000 0.00000 -0.00001 -0.00000 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00000 -0.84227 D35 1.20721 0.00000 0.00000 -0.00001 -0.00000 1.20721 D36 1.16423 -0.00000 0.00000 -0.00001 -0.00000 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18183 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00001 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25645 0.00000 0.00000 0.00000 0.00001 -2.25644 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88160 D67 -0.17300 0.00000 0.00000 0.00000 0.00001 -0.17299 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00710 D89 -2.95748 0.00000 0.00003 -0.00000 0.00003 -2.95745 D90 0.18417 0.00000 0.00003 -0.00000 0.00003 0.18420 D91 0.19220 0.00000 0.00003 -0.00000 0.00003 0.19223 D92 -2.94933 0.00000 0.00003 -0.00000 0.00003 -2.94930 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.398608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549777 2.613160 2 9 0 -3.555804 -0.925765 1.739889 3 9 0 -6.938355 -0.987071 -1.492546 4 8 0 -0.783352 0.307704 -1.220973 5 7 0 -2.204882 2.004746 0.785046 6 7 0 1.569472 -1.036504 0.238551 7 7 0 -1.995502 2.742856 -0.324617 8 7 0 -3.831056 3.466079 0.764872 9 7 0 8.697601 0.778806 -1.731831 10 6 0 -1.506804 -0.179104 -0.116114 11 6 0 -0.867425 -1.537318 0.291552 12 6 0 -1.388669 0.834273 1.047748 13 6 0 -2.976217 -0.397399 -0.489823 14 6 0 -0.783729 -2.490953 -0.902936 15 6 0 0.499032 -1.348833 0.899832 16 6 0 -3.934695 -0.765124 0.452720 17 6 0 -3.419994 -0.236722 -1.803082 18 6 0 2.669532 -0.932283 1.066362 19 6 0 -5.270005 -0.969414 0.152034 20 6 0 -4.751634 -0.432645 -2.158575 21 6 0 -3.307934 2.438376 1.413182 22 6 0 2.416824 -1.173172 2.389462 23 6 0 -5.651479 -0.795731 -1.169772 24 6 0 3.974363 -0.574137 0.479069 25 6 0 -2.994494 3.608082 -0.292251 26 6 0 5.158476 -0.666145 1.222928 27 6 0 4.034971 -0.132568 -0.849018 28 6 0 6.375836 -0.317029 0.660352 29 6 0 5.247855 0.217559 -1.423026 30 6 0 6.421631 0.126974 -0.666848 31 6 0 7.682348 0.488017 -1.256631 32 1 0 -1.519062 -1.968848 1.058453 33 1 0 -0.344496 1.144792 1.133288 34 1 0 -1.720152 0.407377 1.994160 35 1 0 -0.125942 -2.073315 -1.665873 36 1 0 -1.773979 -2.651242 -1.335284 37 1 0 -0.383427 -3.454994 -0.582186 38 1 0 -1.027226 1.242317 -1.341119 39 1 0 -2.694800 0.040868 -2.558928 40 1 0 -5.980315 -1.250619 0.919229 41 1 0 -5.092959 -0.308933 -3.179127 42 1 0 -3.676127 1.985246 2.323166 43 1 0 3.096205 -1.142914 3.228376 44 1 0 -3.115922 4.364870 -1.053854 45 1 0 5.135638 -1.024119 2.246380 46 1 0 3.118255 -0.065448 -1.422750 47 1 0 7.289912 -0.391439 1.238445 48 1 0 5.291601 0.561443 -2.450316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741554 4.679107 0.000000 4 O 4.530790 4.239651 6.295574 0.000000 5 N 4.975757 3.365207 6.045177 2.987442 0.000000 6 N 2.561234 5.341791 8.682295 3.077805 4.877869 7 N 5.885716 4.489489 6.301444 2.864040 1.349073 8 N 7.045483 4.507185 5.880628 4.817407 2.186399 9 N 9.345098 12.849294 15.737176 9.506387 11.256187 10 C 3.802526 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387238 3.818186 12 C 3.569939 2.876330 6.369412 2.406403 1.450939 13 C 4.990436 2.363622 4.129371 2.416693 2.826756 14 C 3.953120 4.137480 6.363075 2.816670 5.008021 15 C 1.744472 4.162497 7.821066 2.981013 4.309388 16 C 5.225810 1.351358 3.585428 3.726013 3.282511 17 C 6.219884 3.611906 3.610861 2.754474 3.633055 18 C 2.534955 6.261669 9.942963 4.323411 5.697824 19 C 6.537325 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592573 21 C 5.820743 3.389045 5.775543 4.225168 1.341384 22 C 1.715217 6.012940 10.130350 5.046718 5.833822 23 C 7.481093 3.588159 1.340464 4.991878 4.852115 24 C 3.980967 7.643083 11.097080 5.128707 6.702785 25 C 7.009262 5.000044 6.173344 4.079726 2.086802 26 C 4.698244 8.733461 12.402021 6.498181 7.845027 27 C 4.972981 8.059248 11.025343 4.852673 6.795149 28 C 6.073532 10.008668 13.503763 7.428570 8.890158 29 C 6.290368 9.424205 12.245802 6.035264 7.975770 30 C 6.755827 10.317454 13.431757 7.228521 8.947109 31 C 8.189493 11.716398 14.696819 8.467696 10.209125 32 H 2.789254 2.387613 6.069615 3.304503 4.041602 33 H 3.266080 3.868808 7.410723 2.536899 2.078901 34 H 3.218266 2.282880 6.428938 3.350314 2.061191 35 H 4.400729 4.967901 6.900648 2.509856 5.192262 36 H 4.818381 3.950805 5.428165 3.122462 5.134171 37 H 3.891534 4.674720 7.063036 3.837432 5.915723 38 H 5.159541 4.537279 6.319379 0.973350 2.547303 39 H 6.419175 4.489492 4.494617 2.348395 3.908837 40 H 6.954874 2.580167 2.608440 5.832431 4.986913 41 H 8.326442 5.190380 2.590350 4.773607 5.422985 42 H 5.678577 2.971309 5.834077 4.872701 2.128557 43 H 2.451322 6.819969 11.090708 6.078813 6.631678 44 H 7.964988 5.999110 6.591412 4.682884 3.127576 45 H 4.423837 8.706743 12.639709 6.987899 8.074203 46 H 4.905132 7.435422 10.098993 3.924601 6.123386 47 H 6.774302 10.870442 14.500230 8.468479 9.802979 48 H 7.116544 9.901827 12.364750 6.203284 8.291438 6 7 8 9 10 6 N 0.000000 7 N 5.225874 0.000000 8 N 7.050955 2.253730 0.000000 9 N 7.614984 10.962673 13.054586 0.000000 10 C 3.213159 2.969873 4.411988 10.375838 0.000000 11 C 2.488391 4.469016 5.834476 10.047300 1.555552 12 C 3.592381 2.427822 3.601621 10.462408 1.547728 13 C 4.647824 3.293978 4.151080 11.798477 1.531824 14 C 2.992652 5.403296 6.895942 10.063499 2.546875 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515013 4.082970 4.243967 12.912432 2.561572 17 C 5.450017 3.618414 4.524831 12.160283 2.551367 18 C 1.380676 6.099510 7.854561 6.862603 4.405373 19 C 6.840353 4.972978 4.703162 14.202086 3.854631 20 C 6.787284 4.587315 4.959239 13.510427 3.842506 21 C 6.102756 2.198893 1.322927 12.521108 3.526190 22 C 2.315838 6.493853 7.949714 7.761665 4.760351 23 C 7.360943 5.157717 5.021933 14.446148 4.320736 24 C 2.460718 6.876601 8.793725 5.387719 5.527520 25 C 6.533278 1.321987 1.355548 12.115374 4.072717 26 C 3.739935 8.074379 9.904382 4.831552 6.815878 27 C 2.842287 6.701468 8.799391 4.832192 5.590222 28 C 4.878186 8.967294 10.885930 3.509129 7.921991 29 C 4.226584 7.749183 9.887689 3.508719 6.891355 30 C 5.071181 8.820890 10.877364 2.595980 7.953432 31 C 6.475105 9.980668 12.062910 1.158064 9.283660 32 H 3.328745 4.933561 5.913538 10.941457 2.140781 33 H 3.036755 2.721235 4.204784 9.492227 2.159784 34 H 3.998572 3.302576 3.914425 11.070255 2.200621 35 H 2.752496 5.337577 7.093749 9.273288 2.810083 36 H 4.032741 5.492432 6.787034 11.026172 2.769337 37 H 3.215044 6.409248 7.848691 10.085227 3.494375 38 H 3.798845 2.054861 4.152322 9.743704 1.936768 39 H 5.212546 3.575179 4.906200 11.446198 2.725264 40 H 7.583432 5.777000 5.185593 15.052837 4.715123 41 H 7.523155 5.201526 5.603413 13.908896 4.717988 42 H 6.402570 3.226334 2.155260 13.076989 3.916690 43 H 3.358764 7.324511 8.677478 7.724785 5.770809 44 H 7.266227 2.101917 2.151048 12.364418 4.910836 45 H 4.092563 8.464827 10.136979 5.635981 7.100525 46 H 2.470141 5.936580 8.096314 5.651319 4.807430 47 H 5.842888 9.924006 11.780520 3.489069 8.902928 48 H 4.861860 7.898040 10.099367 3.487736 7.226010 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839906 4.494281 17 C 3.548894 3.660675 1.395495 3.583534 4.888896 18 C 3.671031 4.426066 5.880671 4.269965 2.216375 19 C 4.441249 4.372684 2.449622 4.853320 5.829662 20 C 4.723400 4.816131 2.436818 4.643009 6.145140 21 C 4.797945 2.527898 3.431193 6.002857 5.394392 22 C 3.914093 4.506862 6.162548 4.777026 2.434704 23 C 5.056935 5.074038 2.788912 5.161392 6.512908 24 C 4.940221 5.573968 7.020010 5.312585 3.585403 25 C 5.598249 3.473944 4.010392 6.516030 6.180356 26 C 6.159374 6.719155 8.317389 6.569553 4.720262 27 C 5.225678 5.826523 7.025376 5.365143 4.128032 28 C 7.354587 7.858951 9.422858 7.643899 5.971499 29 C 6.589083 7.108340 8.299662 6.632235 5.513671 30 C 7.537821 8.027509 9.414130 7.669843 6.301561 31 C 8.921741 9.365543 10.722731 8.981861 7.721682 32 H 1.094982 2.806172 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642765 34 H 2.721737 1.089870 2.897504 4.203614 3.034239 35 H 2.160695 4.172803 3.509395 1.090494 2.738304 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227619 2.450271 2.685505 3.766776 3.750385 39 H 3.735667 3.917089 2.133652 3.578355 4.908651 40 H 5.159246 5.044453 3.426079 5.644751 6.480120 41 H 5.604434 5.735430 3.423563 5.339637 6.999262 42 H 4.942137 2.860751 3.752303 6.229772 5.529369 43 H 4.948824 5.364560 7.159267 5.825705 3.494257 44 H 6.457683 4.457044 4.797588 7.243218 7.037839 45 H 6.334152 6.888898 8.583808 6.863577 4.839085 46 H 4.581580 5.217779 6.174393 4.623717 3.728511 47 H 8.291670 8.766784 10.410588 8.612616 6.866390 48 H 7.060895 7.545653 8.551007 6.972886 6.151533 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767558 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402606 4.184861 6.871079 4.129558 4.804631 22 C 6.652765 7.247262 1.368387 8.008430 8.521726 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745874 1.475047 9.258592 9.117028 25 C 4.534743 4.152852 7.385252 5.131160 4.785204 26 C 9.126269 9.106662 2.508024 10.487708 10.473746 27 C 8.100015 7.516488 2.484482 9.396010 8.888724 28 C 10.322352 10.101150 3.778898 11.675171 11.479560 29 C 9.423551 8.688062 3.763899 10.701173 10.047565 30 C 10.454797 9.913672 4.266648 11.771449 11.286287 31 C 11.808808 11.139383 5.704548 13.109992 12.500601 32 H 2.766071 3.847361 4.314957 3.986232 4.812350 33 H 4.123164 4.470966 3.661022 5.449162 5.722546 34 H 2.941937 4.209913 4.682395 4.229709 5.209676 35 H 4.550429 3.773947 4.072068 5.566396 4.932705 36 H 3.379807 2.959410 5.335496 4.154860 3.803473 37 H 4.573613 4.590054 4.289795 5.531350 5.540833 38 H 3.962456 2.850667 4.918422 5.012229 4.164726 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839271 2.167378 8.869556 3.400619 1.083205 42 H 3.336159 4.693471 7.096402 3.998034 5.204701 43 H 7.568392 8.282367 2.213757 8.915574 9.545277 44 H 5.408973 4.672093 8.125677 5.877824 5.187688 45 H 9.249608 9.498261 2.735425 10.614457 10.840277 46 H 7.331510 6.551541 2.673655 8.582541 7.912738 47 H 11.258278 11.134492 4.655108 12.620058 12.511605 48 H 9.762784 8.771993 4.633949 10.984684 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756396 8.826558 0.000000 24 C 7.935971 2.536606 9.768552 0.000000 25 C 2.091641 7.702879 5.217584 8.163998 0.000000 26 C 9.019664 3.022339 11.072350 1.401398 9.329293 27 C 8.102194 3.766831 9.714422 1.400883 7.982220 28 C 10.096257 4.404155 12.175172 2.421991 10.203776 29 C 9.283190 4.948124 10.949264 2.422092 8.983908 30 C 10.214379 5.202873 12.118759 2.791739 10.045987 31 C 11.476850 6.616592 13.395764 4.229655 11.165115 32 H 4.769645 4.230353 4.839221 5.697246 5.924816 33 H 3.245561 3.817829 6.101949 4.694173 3.888760 34 H 2.642639 4.446231 5.187800 5.973806 4.134748 35 H 6.321472 4.870489 5.692969 4.864238 6.511045 36 H 5.984254 5.798384 4.301781 6.375710 6.461944 37 H 6.875030 4.677479 5.930372 5.330659 7.535833 38 H 3.770724 5.622572 5.056354 5.623920 3.250710 39 H 4.679919 7.217283 3.372181 7.354277 4.237058 40 H 4.581953 8.525229 2.163095 9.987340 5.830076 41 H 5.641216 9.388980 2.141594 9.781056 5.299114 42 H 1.081186 6.863240 4.882260 8.275333 3.152559 43 H 7.558675 1.079931 9.797256 2.941659 8.489017 44 H 3.136003 8.552053 5.751025 8.775863 1.080514 45 H 9.163896 2.726653 11.317427 2.162043 9.695410 46 H 7.457047 4.031379 8.803723 2.146765 7.220703 47 H 10.970539 5.067833 13.169760 3.406303 11.140387 48 H 9.612569 5.890389 11.101023 3.406751 9.088379 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805409 6.152858 8.075667 7.531884 8.391885 33 H 5.793982 4.974024 6.893725 6.218431 7.075092 34 H 7.004482 6.441789 8.237040 7.763137 8.570194 35 H 6.184689 4.663363 7.125236 5.846775 6.979258 36 H 7.651405 6.350125 8.709225 7.585768 8.679477 37 H 6.461331 5.534614 7.555022 6.775396 7.690674 38 H 6.962720 5.268616 7.825776 6.358732 7.562018 39 H 8.745070 6.945769 9.631630 8.025414 9.311107 40 H 11.158248 10.231456 12.394074 11.563455 12.578619 41 H 11.162330 9.422294 12.094417 10.502072 11.793530 42 H 9.289274 8.602844 10.445448 9.838502 10.693834 43 H 2.915835 4.304327 4.246506 5.302455 5.276727 44 H 9.947889 8.450099 10.721574 9.342870 10.443872 45 H 1.084491 3.404089 2.133905 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400791 3.328657 0.000000 34 H 9.948927 2.561723 1.782501 0.000000 35 H 8.227837 3.061641 4.270747 4.700125 0.000000 36 H 9.964099 2.502124 4.748383 4.521420 1.777446 37 H 9.003273 2.487970 4.909419 4.831386 1.774742 38 H 8.742585 4.038741 2.568721 3.507329 3.451260 39 H 10.468101 4.301949 4.513872 4.670640 3.444757 40 H 13.943657 4.520842 6.127501 4.696106 6.452384 41 H 12.943709 5.786635 6.577092 6.217059 5.483999 42 H 12.002983 4.678385 3.636199 2.534513 6.707322 43 H 6.618756 5.166374 4.632647 5.208070 5.933090 44 H 11.474918 6.864967 4.778420 5.186551 7.124940 45 H 4.587305 6.825592 5.997917 7.008184 6.640087 46 H 4.600529 5.593210 4.470867 5.942139 3.823016 47 H 2.674482 8.950901 7.788148 9.076919 8.139943 48 H 2.673190 8.068392 6.704334 8.303118 6.075120 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964527 4.801581 0.000000 39 H 3.097204 4.633681 2.389005 0.000000 40 H 4.973714 6.199892 5.988071 4.955817 0.000000 41 H 4.461143 6.230690 4.723858 2.501634 4.297755 42 H 6.204792 6.991363 4.582097 5.345882 4.213211 43 H 6.842569 5.654550 6.600932 8.272242 9.366268 44 H 7.148835 8.296943 3.767693 4.597781 6.605416 45 H 7.951016 6.661082 7.482498 9.248835 11.197189 46 H 5.534251 4.945436 4.347635 5.924003 9.469607 47 H 9.689423 8.460508 8.859915 10.691184 13.301842 48 H 7.841369 7.199140 6.451471 8.004087 11.903507 41 42 43 44 45 41 H 0.000000 42 H 6.127471 0.000000 43 H 10.431397 7.514604 0.000000 44 H 5.501808 4.169017 9.341504 0.000000 45 H 11.600509 9.311787 2.266653 10.393314 0.000000 46 H 8.400487 8.025015 4.774347 7.656942 4.295509 47 H 13.147519 11.272944 4.702310 11.668697 2.461120 48 H 10.446426 10.258338 6.322352 9.332877 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911076152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000814 -0.000003162 -0.000001971 2 9 0.000000501 -0.000002420 -0.000000056 3 9 -0.000000306 0.000001279 0.000000703 4 8 -0.000000381 0.000001365 0.000000704 5 7 0.000000039 -0.000001185 0.000003202 6 7 -0.000000076 -0.000000275 -0.000001569 7 7 -0.000000228 0.000000174 0.000003879 8 7 0.000000040 -0.000001292 0.000005340 9 7 -0.000000541 0.000002732 -0.000001202 10 6 0.000000040 -0.000000047 0.000000277 11 6 0.000000158 -0.000000414 -0.000001525 12 6 0.000000264 -0.000001418 0.000001478 13 6 -0.000000126 0.000000359 0.000000424 14 6 -0.000000044 0.000001003 -0.000002740 15 6 0.000000497 -0.000001007 -0.000001815 16 6 0.000000175 -0.000000862 0.000000116 17 6 -0.000000443 0.000001938 0.000000730 18 6 0.000000243 -0.000001108 -0.000001740 19 6 0.000000109 -0.000000604 0.000000267 20 6 -0.000000513 0.000002269 0.000000814 21 6 0.000000116 -0.000001890 0.000003897 22 6 0.000000709 -0.000002811 -0.000001803 23 6 -0.000000272 0.000000968 0.000000693 24 6 0.000000224 -0.000000289 -0.000001663 25 6 -0.000000497 0.000000189 0.000005425 26 6 0.000000457 -0.000001116 -0.000001994 27 6 -0.000000231 0.000001327 -0.000001224 28 6 0.000000193 -0.000000321 -0.000001977 29 6 -0.000000342 0.000002084 -0.000000968 30 6 -0.000000154 0.000001281 -0.000001433 31 6 -0.000000369 0.000002098 -0.000001319 32 1 0.000000438 -0.000001418 -0.000001922 33 1 0.000000186 -0.000001421 0.000001599 34 1 0.000000480 -0.000002588 0.000001042 35 1 -0.000000281 0.000002009 -0.000002389 36 1 -0.000000138 0.000001469 -0.000002668 37 1 0.000000109 0.000000666 -0.000004021 38 1 -0.000000439 0.000001564 0.000001879 39 1 -0.000000669 0.000002896 0.000000860 40 1 0.000000345 -0.000001593 0.000000134 41 1 -0.000000822 0.000003480 0.000001046 42 1 0.000000464 -0.000003140 0.000003473 43 1 0.000000944 -0.000003728 -0.000002102 44 1 -0.000000583 0.000001016 0.000006252 45 1 0.000000646 -0.000002362 -0.000002487 46 1 -0.000000387 0.000001928 -0.000000778 47 1 0.000000342 -0.000000971 -0.000002281 48 1 -0.000000689 0.000003348 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000041 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= 1.27D-11 DEPred=-2.40D-11 R=-5.31D-01 Trust test=-5.31D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00113 0.00264 0.00333 0.00452 0.00581 Eigenvalues --- 0.00845 0.00946 0.01336 0.01503 0.01520 Eigenvalues --- 0.01611 0.01845 0.01969 0.02082 0.02106 Eigenvalues --- 0.02148 0.02153 0.02186 0.02191 0.02200 Eigenvalues --- 0.02202 0.02213 0.02223 0.02238 0.02265 Eigenvalues --- 0.02276 0.02286 0.02309 0.02317 0.02487 Eigenvalues --- 0.02508 0.02799 0.02844 0.03017 0.04094 Eigenvalues --- 0.04879 0.05129 0.05274 0.05635 0.05690 Eigenvalues --- 0.05723 0.05836 0.06714 0.07094 0.07189 Eigenvalues --- 0.07790 0.08490 0.08749 0.09236 0.12291 Eigenvalues --- 0.14167 0.14925 0.15178 0.15950 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16012 Eigenvalues --- 0.16025 0.16043 0.16103 0.16348 0.17279 Eigenvalues --- 0.17662 0.20289 0.20404 0.20704 0.22048 Eigenvalues --- 0.22468 0.22763 0.23084 0.23728 0.24111 Eigenvalues --- 0.24257 0.24441 0.24917 0.25005 0.25170 Eigenvalues --- 0.25430 0.25976 0.26651 0.26872 0.27973 Eigenvalues --- 0.28541 0.29260 0.29771 0.30799 0.31618 Eigenvalues --- 0.32505 0.33648 0.34091 0.34216 0.34561 Eigenvalues --- 0.34576 0.34627 0.34969 0.34989 0.35214 Eigenvalues --- 0.35451 0.35478 0.35550 0.35619 0.35674 Eigenvalues --- 0.35704 0.35882 0.35927 0.36277 0.36549 Eigenvalues --- 0.37148 0.39977 0.40777 0.42114 0.42712 Eigenvalues --- 0.42972 0.43435 0.44408 0.45930 0.46170 Eigenvalues --- 0.46569 0.46887 0.47299 0.47543 0.47689 Eigenvalues --- 0.48237 0.49333 0.50432 0.50954 0.52287 Eigenvalues --- 0.52904 0.53352 0.55347 0.56578 0.60510 Eigenvalues --- 0.63480 0.65877 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.70042025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64471 0.35529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 -0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 -0.00000 0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 -0.00000 0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00000 1.05770 D12 3.12696 -0.00000 0.00000 0.00000 0.00000 3.12697 D13 1.96670 0.00000 0.00001 0.00000 0.00001 1.96671 D14 -2.23902 0.00000 0.00001 0.00000 0.00001 -2.23901 D15 -0.16976 0.00000 0.00001 0.00000 0.00001 -0.16975 D16 -0.01977 -0.00000 0.00000 -0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 -0.00000 -0.00000 -3.01911 D19 0.12976 -0.00000 -0.00000 -0.00000 -0.00000 0.12975 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 -0.00000 0.00000 -0.92971 D31 1.22383 0.00000 0.00000 -0.00000 0.00000 1.22383 D32 -3.00988 -0.00000 0.00000 -0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 -0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 -0.00000 0.00000 -0.84226 D35 1.20721 -0.00000 0.00000 -0.00000 0.00000 1.20721 D36 1.16423 -0.00000 0.00000 -0.00000 0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 -0.00000 0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00000 0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10591 -0.00000 -0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 -0.00000 0.00000 -0.00000 -1.28325 D65 -2.25644 -0.00000 -0.00000 0.00000 -0.00000 -2.25644 D66 0.88160 -0.00000 -0.00000 0.00000 -0.00000 0.88160 D67 -0.17299 -0.00000 -0.00000 0.00000 -0.00000 -0.17299 D68 2.96504 -0.00000 -0.00000 0.00000 -0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95745 -0.00000 -0.00001 -0.00000 -0.00001 -2.95746 D90 0.18420 -0.00000 -0.00001 -0.00000 -0.00001 0.18419 D91 0.19223 -0.00000 -0.00001 -0.00000 -0.00001 0.19222 D92 -2.94930 -0.00000 -0.00001 -0.00000 -0.00001 -2.94931 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 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=-5.558021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549777 2.613158 2 9 0 -3.555806 -0.925766 1.739888 3 9 0 -6.938355 -0.987072 -1.492549 4 8 0 -0.783353 0.307705 -1.220973 5 7 0 -2.204882 2.004745 0.785049 6 7 0 1.569471 -1.036505 0.238550 7 7 0 -1.995505 2.742855 -0.324615 8 7 0 -3.831050 3.466085 0.764884 9 7 0 8.697601 0.778804 -1.731832 10 6 0 -1.506805 -0.179104 -0.116115 11 6 0 -0.867425 -1.537318 0.291550 12 6 0 -1.388669 0.834271 1.047748 13 6 0 -2.976217 -0.397399 -0.489824 14 6 0 -0.783728 -2.490953 -0.902939 15 6 0 0.499032 -1.348834 0.899830 16 6 0 -3.934696 -0.765124 0.452719 17 6 0 -3.419994 -0.236723 -1.803083 18 6 0 2.669532 -0.932283 1.066361 19 6 0 -5.270006 -0.969414 0.152032 20 6 0 -4.751634 -0.432645 -2.158577 21 6 0 -3.307929 2.438379 1.413191 22 6 0 2.416823 -1.173172 2.389462 23 6 0 -5.651480 -0.795732 -1.169774 24 6 0 3.974362 -0.574137 0.479069 25 6 0 -2.994493 3.608086 -0.292243 26 6 0 5.158474 -0.666132 1.222932 27 6 0 4.034973 -0.132580 -0.849023 28 6 0 6.375834 -0.317017 0.660356 29 6 0 5.247856 0.217546 -1.423030 30 6 0 6.421631 0.126973 -0.666848 31 6 0 7.682348 0.488015 -1.256631 32 1 0 -1.519062 -1.968850 1.058450 33 1 0 -0.344496 1.144789 1.133289 34 1 0 -1.720153 0.407374 1.994159 35 1 0 -0.125941 -2.073313 -1.665876 36 1 0 -1.773978 -2.651242 -1.335288 37 1 0 -0.383425 -3.454993 -0.582191 38 1 0 -1.027228 1.242318 -1.341120 39 1 0 -2.694800 0.040867 -2.558929 40 1 0 -5.980316 -1.250621 0.919226 41 1 0 -5.092959 -0.308934 -3.179129 42 1 0 -3.676120 1.985250 2.323176 43 1 0 3.096203 -1.142915 3.228376 44 1 0 -3.115920 4.364875 -1.053844 45 1 0 5.135634 -1.024095 2.246388 46 1 0 3.118258 -0.065471 -1.422757 47 1 0 7.289909 -0.391417 1.238452 48 1 0 5.291604 0.561419 -2.450323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741553 4.679107 0.000000 4 O 4.530790 4.239651 6.295574 0.000000 5 N 4.975755 3.365206 6.045179 2.987443 0.000000 6 N 2.561234 5.341793 8.682296 3.077806 4.877869 7 N 5.885715 4.489487 6.301444 2.864040 1.349073 8 N 7.045479 4.507188 5.880643 4.817411 2.186399 9 N 9.345098 12.849295 15.737176 9.506388 11.256188 10 C 3.802525 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114333 6.351533 2.387238 3.818187 12 C 3.569937 2.876330 6.369412 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826757 14 C 3.953120 4.137482 6.363075 2.816670 5.008022 15 C 1.744472 4.162498 7.821066 2.981013 4.309387 16 C 5.225810 1.351358 3.585428 3.726013 3.282511 17 C 6.219884 3.611906 3.610861 2.754474 3.633057 18 C 2.534955 6.261670 9.942963 4.323411 5.697823 19 C 6.537325 2.337022 2.342722 4.862739 4.317560 20 C 7.374198 4.107457 2.352176 4.144209 4.592576 21 C 5.820739 3.389048 5.775555 4.225171 1.341384 22 C 1.715217 6.012941 10.130350 5.046718 5.833820 23 C 7.481093 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643085 11.097080 5.128708 6.702784 25 C 7.009259 5.000044 6.173351 4.079729 2.086802 26 C 4.698244 8.733460 12.402020 6.498180 7.845020 27 C 4.972981 8.059251 11.025344 4.852676 6.795156 28 C 6.073532 10.008668 13.503763 7.428569 8.890153 29 C 6.290369 9.424207 12.245803 6.035267 7.975776 30 C 6.755828 10.317456 13.431758 7.228521 8.947110 31 C 8.189494 11.716399 14.696819 8.467696 10.209126 32 H 2.789254 2.387615 6.069615 3.304503 4.041603 33 H 3.266077 3.868808 7.410724 2.536899 2.078901 34 H 3.218264 2.282880 6.428939 3.350314 2.061191 35 H 4.400730 4.967903 6.900648 2.509855 5.192262 36 H 4.818381 3.950808 5.428166 3.122462 5.134172 37 H 3.891535 4.674723 7.063037 3.837431 5.915724 38 H 5.159541 4.537279 6.319378 0.973350 2.547304 39 H 6.419173 4.489492 4.494617 2.348394 3.908840 40 H 6.954874 2.580167 2.608440 5.832431 4.986914 41 H 8.326441 5.190380 2.590350 4.773606 5.422988 42 H 5.678573 2.971315 5.834092 4.872704 2.128557 43 H 2.451322 6.819969 11.090707 6.078813 6.631676 44 H 7.964986 5.999110 6.591419 4.682887 3.127576 45 H 4.423837 8.706742 12.639709 6.987897 8.074192 46 H 4.905133 7.435426 10.098994 3.924608 6.123399 47 H 6.774302 10.870441 14.500230 8.468477 9.802970 48 H 7.116544 9.901831 12.364751 6.203288 8.291449 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050956 2.253730 0.000000 9 N 7.614984 10.962676 13.054584 0.000000 10 C 3.213160 2.969873 4.411993 10.375838 0.000000 11 C 2.488391 4.469016 5.834480 10.047299 1.555552 12 C 3.592381 2.427822 3.601622 10.462408 1.547728 13 C 4.647824 3.293978 4.151089 11.798478 1.531824 14 C 2.992651 5.403296 6.895948 10.063497 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515014 4.082968 4.243975 12.912433 2.561572 17 C 5.450017 3.618414 4.524843 12.160283 2.551367 18 C 1.380677 6.099510 7.854558 6.862603 4.405373 19 C 6.840354 4.972976 4.703173 14.202087 3.854631 20 C 6.787284 4.587316 4.959254 13.510427 3.842506 21 C 6.102756 2.198893 1.322927 12.521106 3.526194 22 C 2.315838 6.493852 7.949709 7.761665 4.760351 23 C 7.360943 5.157717 5.021947 14.446148 4.320736 24 C 2.460718 6.876602 8.793722 5.387719 5.527521 25 C 6.533279 1.321987 1.355548 12.115375 4.072719 26 C 3.739936 8.074373 9.904371 4.831552 6.815877 27 C 2.842286 6.701477 8.799398 4.832192 5.590225 28 C 4.878187 8.967290 10.885921 3.509129 7.921989 29 C 4.226583 7.749192 9.887695 3.508719 6.891357 30 C 5.071182 8.820892 10.877362 2.595980 7.953432 31 C 6.475105 9.980671 12.062908 1.158064 9.283660 32 H 3.328745 4.933561 5.913542 10.941457 2.140781 33 H 3.036754 2.721236 4.204782 9.492228 2.159784 34 H 3.998572 3.302576 3.914424 11.070256 2.200621 35 H 2.752495 5.337576 7.093754 9.273286 2.810083 36 H 4.032740 5.492432 6.787043 11.026170 2.769337 37 H 3.215043 6.409248 7.848697 10.085224 3.494375 38 H 3.798846 2.054861 4.152326 9.743705 1.936768 39 H 5.212545 3.575180 4.906212 11.446198 2.725264 40 H 7.583433 5.776998 5.185603 15.052838 4.715123 41 H 7.523155 5.201527 5.603429 13.908896 4.717988 42 H 6.402569 3.226334 2.155260 13.076986 3.916695 43 H 3.358764 7.324510 8.677471 7.724786 5.770809 44 H 7.266229 2.101917 2.151048 12.364419 4.910838 45 H 4.092565 8.464816 10.136962 5.635981 7.100523 46 H 2.470139 5.936596 8.096329 5.651319 4.807435 47 H 5.842889 9.923999 11.780506 3.489069 8.902926 48 H 4.861859 7.898054 10.099379 3.487736 7.226013 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839908 4.494282 17 C 3.548893 3.660676 1.395495 3.583533 4.888895 18 C 3.671031 4.426065 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853322 5.829662 20 C 4.723399 4.816132 2.436818 4.643009 6.145140 21 C 4.797948 2.527898 3.431200 6.002862 5.394392 22 C 3.914093 4.506861 6.162547 4.777026 2.434704 23 C 5.056935 5.074039 2.788912 5.161393 6.512908 24 C 4.940221 5.573968 7.020010 5.312584 3.585403 25 C 5.598251 3.473945 4.010397 6.516034 6.180356 26 C 6.159375 6.719150 8.317388 6.569556 4.720263 27 C 5.225677 5.826528 7.025378 5.365138 4.128031 28 C 7.354588 7.858947 9.422857 7.643901 5.971499 29 C 6.589082 7.108345 8.299664 6.632230 5.513671 30 C 7.537820 8.027509 9.414131 7.669842 6.301561 31 C 8.921741 9.365544 10.722731 8.981859 7.721682 32 H 1.094982 2.806172 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642764 34 H 2.721737 1.089870 2.897504 4.203613 3.034238 35 H 2.160695 4.172802 3.509396 1.090494 2.738304 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722319 38 H 3.227619 2.450271 2.685505 3.766776 3.750385 39 H 3.735666 3.917089 2.133652 3.578353 4.908650 40 H 5.159246 5.044453 3.426079 5.644753 6.480121 41 H 5.604433 5.735431 3.423563 5.339636 6.999261 42 H 4.942141 2.860751 3.752312 6.229778 5.529369 43 H 4.948824 5.364558 7.159266 5.825705 3.494257 44 H 6.457685 4.457045 4.797592 7.243222 7.037840 45 H 6.334155 6.888890 8.583807 6.863584 4.839086 46 H 4.581577 5.217789 6.174396 4.623707 3.728509 47 H 8.291671 8.766778 10.410587 8.612620 6.866391 48 H 7.060893 7.545661 8.551009 6.972878 6.151532 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767558 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402613 4.184871 6.871076 4.129567 4.804642 22 C 6.652764 7.247262 1.368387 8.008430 8.521725 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745874 1.475047 9.258593 9.117028 25 C 4.534746 4.152860 7.385250 5.131165 4.785212 26 C 9.126268 9.106661 2.508024 10.487707 10.473746 27 C 8.100017 7.516489 2.484482 9.396012 8.888725 28 C 10.322352 10.101150 3.778898 11.675171 11.479559 29 C 9.423553 8.688063 3.763899 10.701174 10.047566 30 C 10.454798 9.913672 4.266649 11.771449 11.286287 31 C 11.808808 11.139383 5.704548 13.109993 12.500601 32 H 2.766072 3.847360 4.314957 3.986232 4.812349 33 H 4.123164 4.470967 3.661021 5.449162 5.722547 34 H 2.941937 4.209913 4.682394 4.229709 5.209676 35 H 4.550430 3.773947 4.072068 5.566397 4.932704 36 H 3.379809 2.959409 5.335496 4.154862 3.803473 37 H 4.573615 4.590054 4.289794 5.531352 5.540832 38 H 3.962455 2.850667 4.918423 5.012228 4.164725 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336170 4.693482 7.096399 3.998047 5.204715 43 H 7.568392 8.282367 2.213757 8.915574 9.545276 44 H 5.408976 4.672100 8.125676 5.877828 5.187696 45 H 9.249606 9.498260 2.735426 10.614456 10.840277 46 H 7.331513 6.551543 2.673655 8.582543 7.912739 47 H 11.258277 11.134491 4.655108 12.620058 12.511605 48 H 9.762786 8.771995 4.633949 10.984685 10.096529 21 22 23 24 25 21 C 0.000000 22 C 6.838800 0.000000 23 C 4.756408 8.826558 0.000000 24 C 7.935969 2.536606 9.768552 0.000000 25 C 2.091640 7.702876 5.217591 8.163997 0.000000 26 C 9.019654 3.022339 11.072350 1.401398 9.329285 27 C 8.102200 3.766832 9.714423 1.400883 7.982229 28 C 10.096248 4.404155 12.175172 2.421992 10.203769 29 C 9.283195 4.948125 10.949265 2.422092 8.983916 30 C 10.214377 5.202874 12.118759 2.791739 10.045988 31 C 11.476848 6.616592 13.395765 4.229655 11.165116 32 H 4.769649 4.230353 4.839221 5.697246 5.924819 33 H 3.245559 3.817827 6.101950 4.694172 3.888760 34 H 2.642639 4.446229 5.187800 5.973806 4.134747 35 H 6.321476 4.870489 5.692969 4.864237 6.511048 36 H 5.984261 5.798385 4.301782 6.375709 6.461949 37 H 6.875034 4.677479 5.930373 5.330658 7.535836 38 H 3.770727 5.622572 5.056354 5.623922 3.250713 39 H 4.679928 7.217282 3.372181 7.354277 4.237067 40 H 4.581961 8.525229 2.163095 9.987341 5.830079 41 H 5.641228 9.388979 2.141594 9.781056 5.299124 42 H 1.081186 6.863234 4.882275 8.275329 3.152559 43 H 7.558669 1.079931 9.797256 2.941660 8.489013 44 H 3.136003 8.552051 5.751032 8.775863 1.080514 45 H 9.163880 2.726652 11.317426 2.162043 9.695396 46 H 7.457059 4.031380 8.803725 2.146765 7.220720 47 H 10.970526 5.067833 13.169759 3.406303 11.140375 48 H 9.612579 5.890390 11.101025 3.406751 9.088393 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805411 6.152856 8.075668 7.531883 8.391885 33 H 5.793976 4.974031 6.893721 6.218437 7.075092 34 H 7.004478 6.441793 8.237036 7.763141 8.570194 35 H 6.184692 4.663357 7.125238 5.846769 6.979256 36 H 7.651408 6.350120 8.709227 7.585763 8.679476 37 H 6.461335 5.534606 7.555025 6.775388 7.690672 38 H 6.962718 5.268622 7.825775 6.358738 7.562019 39 H 8.745069 6.945769 9.631629 8.025414 9.311106 40 H 11.158248 10.231458 12.394074 11.563457 12.578620 41 H 11.162330 9.422294 12.094417 10.502072 11.793530 42 H 9.289263 8.602848 10.445438 9.838505 10.693831 43 H 2.915834 4.304329 4.246506 5.302456 5.276728 44 H 9.947881 8.450108 10.721567 9.342879 10.443872 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400792 3.328656 0.000000 34 H 9.948927 2.561723 1.782501 0.000000 35 H 8.227835 3.061641 4.270746 4.700124 0.000000 36 H 9.964097 2.502124 4.748383 4.521421 1.777446 37 H 9.003270 2.487970 4.909418 4.831386 1.774742 38 H 8.742586 4.038741 2.568722 3.507330 3.451259 39 H 10.468100 4.301948 4.513873 4.670640 3.444755 40 H 13.943658 4.520843 6.127501 4.696106 6.452385 41 H 12.943708 5.786634 6.577093 6.217059 5.483998 42 H 12.002980 4.678390 3.636196 2.534512 6.707327 43 H 6.618757 5.166374 4.632645 5.208068 5.933090 44 H 11.474919 6.864970 4.778420 5.186551 7.124944 45 H 4.587305 6.825595 5.997907 7.008176 6.640093 46 H 4.600529 5.593208 4.470880 5.942147 3.823005 47 H 2.674481 8.950903 7.788140 9.076914 8.139946 48 H 2.673190 8.068391 6.704344 8.303125 6.075111 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964527 4.801581 0.000000 39 H 3.097202 4.633680 2.389004 0.000000 40 H 4.973716 6.199895 5.988070 4.955817 0.000000 41 H 4.461142 6.230689 4.723857 2.501634 4.297755 42 H 6.204801 6.991368 4.582100 5.345892 4.213223 43 H 6.842569 5.654550 6.600932 8.272241 9.366268 44 H 7.148840 8.296946 3.767695 4.597789 6.605419 45 H 7.951022 6.661091 7.482493 9.248833 11.197188 46 H 5.534242 4.945422 4.347646 5.924005 9.469610 47 H 9.689427 8.460513 8.859912 10.691183 13.301842 48 H 7.841361 7.199128 6.451480 8.004088 11.903509 41 42 43 44 45 41 H 0.000000 42 H 6.127485 0.000000 43 H 10.431396 7.514597 0.000000 44 H 5.501818 4.169017 9.341501 0.000000 45 H 11.600509 9.311770 2.266649 10.393300 0.000000 46 H 8.400487 8.025026 4.774350 7.656960 4.295509 47 H 13.147518 11.272930 4.702309 11.668685 2.461120 48 H 10.446426 10.258346 6.322355 9.332893 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907907991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 934. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 934. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1623 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000802 -0.000003174 -0.000001985 2 9 0.000000536 -0.000002423 -0.000000091 3 9 -0.000000319 0.000001283 0.000000713 4 8 -0.000000333 0.000001429 0.000000690 5 7 0.000000056 -0.000001173 0.000003126 6 7 0.000000139 -0.000000174 -0.000001558 7 7 -0.000000203 0.000000292 0.000004005 8 7 -0.000000084 -0.000001313 0.000005299 9 7 -0.000000562 0.000002734 -0.000001200 10 6 -0.000000043 0.000000007 0.000000284 11 6 0.000000183 -0.000000413 -0.000001549 12 6 0.000000223 -0.000001416 0.000001491 13 6 -0.000000096 0.000000361 0.000000410 14 6 -0.000000051 0.000001023 -0.000002729 15 6 0.000000360 -0.000001087 -0.000001676 16 6 0.000000161 -0.000000867 0.000000195 17 6 -0.000000449 0.000001922 0.000000705 18 6 0.000000360 -0.000001156 -0.000001735 19 6 0.000000110 -0.000000606 0.000000288 20 6 -0.000000543 0.000002259 0.000000814 21 6 0.000000166 -0.000001972 0.000003954 22 6 0.000000706 -0.000002742 -0.000001973 23 6 -0.000000240 0.000000976 0.000000630 24 6 0.000000183 -0.000000307 -0.000001641 25 6 -0.000000385 0.000000094 0.000005301 26 6 0.000000325 -0.000001148 -0.000002072 27 6 -0.000000234 0.000001323 -0.000001078 28 6 0.000000176 -0.000000409 -0.000001845 29 6 -0.000000509 0.000002131 -0.000001052 30 6 -0.000000250 0.000001256 -0.000001384 31 6 -0.000000141 0.000002153 -0.000001411 32 1 0.000000408 -0.000001430 -0.000001893 33 1 0.000000209 -0.000001429 0.000001586 34 1 0.000000491 -0.000002590 0.000001052 35 1 -0.000000281 0.000002004 -0.000002396 36 1 -0.000000153 0.000001474 -0.000002670 37 1 0.000000106 0.000000662 -0.000004016 38 1 -0.000000444 0.000001540 0.000001896 39 1 -0.000000682 0.000002905 0.000000857 40 1 0.000000336 -0.000001596 0.000000141 41 1 -0.000000810 0.000003484 0.000001058 42 1 0.000000443 -0.000003152 0.000003485 43 1 0.000000923 -0.000003730 -0.000002105 44 1 -0.000000604 0.000001025 0.000006254 45 1 0.000000672 -0.000002393 -0.000002503 46 1 -0.000000359 0.000001969 -0.000000785 47 1 0.000000378 -0.000001004 -0.000002284 48 1 -0.000000675 0.000003396 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000047 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= -2.73D-11 DEPred=-5.56D-12 R= 4.91D+00 Trust test= 4.91D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00147 0.00254 0.00300 0.00460 0.00597 Eigenvalues --- 0.00851 0.00939 0.01286 0.01503 0.01513 Eigenvalues --- 0.01621 0.01844 0.01974 0.02082 0.02106 Eigenvalues --- 0.02148 0.02153 0.02187 0.02191 0.02200 Eigenvalues --- 0.02203 0.02213 0.02223 0.02238 0.02265 Eigenvalues --- 0.02276 0.02286 0.02309 0.02313 0.02484 Eigenvalues --- 0.02505 0.02796 0.02880 0.03008 0.04096 Eigenvalues --- 0.04883 0.05150 0.05280 0.05634 0.05694 Eigenvalues --- 0.05723 0.05852 0.06697 0.07050 0.07185 Eigenvalues --- 0.07776 0.08448 0.08772 0.09235 0.12280 Eigenvalues --- 0.14050 0.15019 0.15329 0.15947 0.15985 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16012 Eigenvalues --- 0.16028 0.16044 0.16103 0.16330 0.17295 Eigenvalues --- 0.17573 0.20221 0.20415 0.21051 0.22049 Eigenvalues --- 0.22480 0.22766 0.23094 0.23740 0.24062 Eigenvalues --- 0.24247 0.24418 0.24915 0.25004 0.25197 Eigenvalues --- 0.25405 0.25973 0.26647 0.26810 0.27955 Eigenvalues --- 0.28487 0.29239 0.29771 0.30906 0.31544 Eigenvalues --- 0.32541 0.33696 0.34080 0.34234 0.34559 Eigenvalues --- 0.34576 0.34632 0.34969 0.35005 0.35215 Eigenvalues --- 0.35451 0.35478 0.35541 0.35614 0.35666 Eigenvalues --- 0.35699 0.35875 0.35929 0.36276 0.36550 Eigenvalues --- 0.37054 0.39844 0.40697 0.42130 0.42658 Eigenvalues --- 0.42913 0.43460 0.44402 0.45868 0.46140 Eigenvalues --- 0.46630 0.46872 0.47270 0.47559 0.47711 Eigenvalues --- 0.48186 0.49376 0.50106 0.50921 0.52343 Eigenvalues --- 0.52903 0.53294 0.55351 0.56578 0.60499 Eigenvalues --- 0.63434 0.65817 1.30342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.80726543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49399 0.50601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 -0.00000 0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 -0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 -0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 -0.00000 -0.00001 3.02898 D9 0.01396 -0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 -0.00000 -0.00000 -0.00001 1.05770 D12 3.12697 0.00000 -0.00000 -0.00000 -0.00000 3.12696 D13 1.96671 -0.00000 -0.00000 -0.00001 -0.00001 1.96669 D14 -2.23901 -0.00000 -0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16975 -0.00000 -0.00000 -0.00001 -0.00001 -0.16977 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00000 0.00001 -3.01910 D19 0.12975 0.00000 0.00000 0.00000 0.00001 0.12976 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00988 0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84226 -0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28325 0.00000 0.00000 -0.00000 -0.00000 -1.28325 D65 -2.25644 0.00000 0.00000 -0.00000 0.00000 -2.25644 D66 0.88160 -0.00000 0.00000 -0.00000 -0.00000 0.88160 D67 -0.17299 0.00000 0.00000 -0.00000 0.00000 -0.17299 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13892 0.00000 -0.00000 0.00000 0.00000 3.13893 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95746 0.00000 0.00001 -0.00000 0.00000 -2.95746 D90 0.18419 0.00000 0.00001 -0.00000 0.00000 0.18420 D91 0.19222 0.00000 0.00001 -0.00000 0.00000 0.19222 D92 -2.94931 0.00000 0.00001 -0.00000 0.00000 -2.94931 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 0.00000 -0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 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=-5.529999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758484 -1.549774 2.613161 2 9 0 -3.555807 -0.925769 1.739887 3 9 0 -6.938352 -0.987071 -1.492554 4 8 0 -0.783351 0.307708 -1.220968 5 7 0 -2.204885 2.004746 0.785051 6 7 0 1.569472 -1.036503 0.238552 7 7 0 -1.995503 2.742859 -0.324609 8 7 0 -3.831063 3.466075 0.764874 9 7 0 8.697602 0.778798 -1.731838 10 6 0 -1.506804 -0.179102 -0.116111 11 6 0 -0.867424 -1.537316 0.291554 12 6 0 -1.388671 0.834273 1.047752 13 6 0 -2.976216 -0.397398 -0.489822 14 6 0 -0.783728 -2.490951 -0.902934 15 6 0 0.499033 -1.348831 0.899834 16 6 0 -3.934696 -0.765125 0.452718 17 6 0 -3.419991 -0.236718 -1.803082 18 6 0 2.669533 -0.932281 1.066362 19 6 0 -5.270005 -0.969416 0.152029 20 6 0 -4.751630 -0.432641 -2.158578 21 6 0 -3.307941 2.438371 1.413183 22 6 0 2.416826 -1.173171 2.389463 23 6 0 -5.651477 -0.795731 -1.169777 24 6 0 3.974364 -0.574137 0.479068 25 6 0 -2.994497 3.608083 -0.292245 26 6 0 5.158476 -0.666136 1.222929 27 6 0 4.034973 -0.132578 -0.849023 28 6 0 6.375836 -0.317023 0.660352 29 6 0 5.247856 0.217547 -1.423032 30 6 0 6.421632 0.126969 -0.666852 31 6 0 7.682349 0.488010 -1.256636 32 1 0 -1.519061 -1.968846 1.058455 33 1 0 -0.344499 1.144793 1.133295 34 1 0 -1.720156 0.407375 1.994163 35 1 0 -0.125942 -2.073311 -1.665872 36 1 0 -1.773978 -2.651241 -1.335282 37 1 0 -0.383424 -3.454990 -0.582185 38 1 0 -1.027225 1.242321 -1.341114 39 1 0 -2.694797 0.040874 -2.558927 40 1 0 -5.980315 -1.250624 0.919222 41 1 0 -5.092954 -0.308928 -3.179130 42 1 0 -3.676138 1.985238 2.323164 43 1 0 3.096207 -1.142913 3.228377 44 1 0 -3.115923 4.364873 -1.053846 45 1 0 5.135638 -1.024101 2.246384 46 1 0 3.118257 -0.065466 -1.422756 47 1 0 7.289912 -0.391426 1.238446 48 1 0 5.291603 0.561422 -2.450324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530788 4.239651 6.295574 0.000000 5 N 4.975757 3.365208 6.045177 2.987442 0.000000 6 N 2.561234 5.341793 8.682295 3.077804 4.877872 7 N 5.885715 4.489491 6.301447 2.864041 1.349073 8 N 7.045484 4.507184 5.880623 4.817406 2.186399 9 N 9.345098 12.849298 15.737173 9.506387 11.256194 10 C 3.802525 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387238 3.818186 12 C 3.569939 2.876330 6.369412 2.406403 1.450939 13 C 4.990437 2.363622 4.129371 2.416693 2.826756 14 C 3.953120 4.137478 6.363073 2.816671 5.008021 15 C 1.744472 4.162499 7.821067 2.981012 4.309389 16 C 5.225813 1.351358 3.585428 3.726013 3.282511 17 C 6.219885 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261672 9.942963 4.323409 5.697827 19 C 6.537329 2.337022 2.342722 4.862739 4.317559 20 C 7.374201 4.107457 2.352176 4.144209 4.592573 21 C 5.820744 3.389043 5.775539 4.225167 1.341384 22 C 1.715217 6.012944 10.130352 5.046716 5.833824 23 C 7.481096 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643087 11.097079 5.128706 6.702789 25 C 7.009261 5.000045 6.173344 4.079726 2.086802 26 C 4.698244 8.733464 12.402020 6.498178 7.845027 27 C 4.972981 8.059252 11.025341 4.852674 6.795159 28 C 6.073532 10.008672 13.503762 7.428568 8.890160 29 C 6.290369 9.424209 12.245800 6.035265 7.975780 30 C 6.755828 10.317458 13.431755 7.228520 8.947116 31 C 8.189494 11.716402 14.696817 8.467695 10.209132 32 H 2.789254 2.387613 6.069617 3.304503 4.041602 33 H 3.266078 3.868808 7.410723 2.536899 2.078901 34 H 3.218268 2.282881 6.428938 3.350314 2.061191 35 H 4.400730 4.967899 6.900644 2.509857 5.192262 36 H 4.818381 3.950801 5.428163 3.122465 5.134171 37 H 3.891535 4.674719 7.063036 3.837432 5.915723 38 H 5.159539 4.537280 6.319379 0.973350 2.547303 39 H 6.419174 4.489492 4.494617 2.348395 3.908836 40 H 6.954878 2.580167 2.608440 5.832431 4.986914 41 H 8.326444 5.190380 2.590350 4.773606 5.422985 42 H 5.678581 2.971305 5.834069 4.872699 2.128557 43 H 2.451322 6.819974 11.090710 6.078811 6.631680 44 H 7.964987 5.999111 6.591414 4.682884 3.127576 45 H 4.423837 8.706746 12.639710 6.987895 8.074199 46 H 4.905133 7.435426 10.098991 3.924605 6.123401 47 H 6.774302 10.870446 14.500229 8.468476 9.802978 48 H 7.116544 9.901832 12.364746 6.203286 8.291452 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050957 2.253730 0.000000 9 N 7.614984 10.962678 13.054596 0.000000 10 C 3.213160 2.969874 4.411987 10.375839 0.000000 11 C 2.488390 4.469017 5.834475 10.047299 1.555552 12 C 3.592384 2.427822 3.601621 10.462414 1.547728 13 C 4.647823 3.293980 4.151078 11.798477 1.531824 14 C 2.992651 5.403297 6.895940 10.063496 2.546875 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515014 4.082972 4.243965 12.912433 2.561572 17 C 5.450015 3.618415 4.524827 12.160280 2.551367 18 C 1.380677 6.099510 7.854565 6.862604 4.405374 19 C 6.840353 4.972980 4.703160 14.202086 3.854631 20 C 6.787283 4.587317 4.959234 13.510423 3.842506 21 C 6.102759 2.198893 1.322927 12.521119 3.526188 22 C 2.315838 6.493852 7.949717 7.761666 4.760351 23 C 7.360942 5.157720 5.021929 14.446145 4.320736 24 C 2.460718 6.876603 8.793730 5.387719 5.527521 25 C 6.533279 1.321987 1.355548 12.115381 4.072717 26 C 3.739936 8.074376 9.904383 4.831552 6.815878 27 C 2.842286 6.701476 8.799403 4.832192 5.590225 28 C 4.878187 8.967293 10.885933 3.509129 7.921990 29 C 4.226584 7.749192 9.887702 3.508719 6.891357 30 C 5.071181 8.820894 10.877372 2.595980 7.953433 31 C 6.475105 9.980673 12.062920 1.158064 9.283661 32 H 3.328745 4.933562 5.913536 10.941457 2.140781 33 H 3.036759 2.721234 4.204784 9.492236 2.159784 34 H 3.998576 3.302576 3.914425 11.070263 2.200621 35 H 2.752495 5.337578 7.093747 9.273285 2.810083 36 H 4.032740 5.492435 6.787032 11.026170 2.769338 37 H 3.215042 6.409250 7.848689 10.085222 3.494375 38 H 3.798844 2.054862 4.152321 9.743704 1.936768 39 H 5.212544 3.575180 4.906196 11.446194 2.725264 40 H 7.583433 5.777002 5.185591 15.052838 4.715123 41 H 7.523153 5.201528 5.603408 13.908891 4.717988 42 H 6.402574 3.226334 2.155260 13.077002 3.916688 43 H 3.358764 7.324510 8.677482 7.724787 5.770810 44 H 7.266228 2.101917 2.151048 12.364423 4.910836 45 H 4.092565 8.464819 10.136976 5.635981 7.100524 46 H 2.470140 5.936594 8.096329 5.651319 4.807434 47 H 5.842888 9.924002 11.780521 3.489069 8.902927 48 H 4.861859 7.898053 10.099383 3.487736 7.226013 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426069 5.880671 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853318 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797944 2.527898 3.431189 6.002855 5.394394 22 C 3.914093 4.506864 6.162549 4.777025 2.434704 23 C 5.056935 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573972 7.020010 5.312583 3.585403 25 C 5.598249 3.473944 4.010393 6.516030 6.180356 26 C 6.159374 6.719156 8.317389 6.569554 4.720262 27 C 5.225677 5.826532 7.025377 5.365138 4.128031 28 C 7.354587 7.858953 9.422857 7.643899 5.971499 29 C 6.589082 7.108349 8.299662 6.632229 5.513671 30 C 7.537820 8.027515 9.414130 7.669841 6.301561 31 C 8.921741 9.365549 10.722731 8.981858 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034241 35 H 2.160695 4.172804 3.509393 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750384 39 H 3.735668 3.917088 2.133652 3.578356 4.908651 40 H 5.159246 5.044453 3.426079 5.644748 6.480122 41 H 5.604435 5.735430 3.423563 5.339637 6.999262 42 H 4.942135 2.860751 3.752298 6.229768 5.529371 43 H 4.948824 5.364562 7.159268 5.825705 3.494257 44 H 6.457683 4.457044 4.797589 7.243219 7.037839 45 H 6.334154 6.888896 8.583808 6.863581 4.839086 46 H 4.581578 5.217791 6.174394 4.623708 3.728509 47 H 8.291671 8.766785 10.410587 8.612617 6.866391 48 H 7.060893 7.545665 8.551007 6.972879 6.151533 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767557 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402603 4.184857 6.871083 4.129554 4.804626 22 C 6.652767 7.247262 1.368387 8.008433 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745873 1.475047 9.258593 9.117026 25 C 4.534743 4.152851 7.385253 5.131161 4.785203 26 C 9.126270 9.106660 2.508024 10.487709 10.473744 27 C 8.100016 7.516486 2.484482 9.396011 8.888721 28 C 10.322354 10.101148 3.778898 11.675172 11.479557 29 C 9.423553 8.688059 3.763899 10.701173 10.047562 30 C 10.454798 9.913669 4.266649 11.771449 11.286284 31 C 11.808809 11.139380 5.704548 13.109993 12.500597 32 H 2.766072 3.847363 4.314957 3.986233 4.812352 33 H 4.123164 4.470966 3.661026 5.449162 5.722546 34 H 2.941938 4.209913 4.682400 4.229709 5.209676 35 H 4.550426 3.773945 4.072068 5.566393 4.932702 36 H 3.379804 2.959411 5.335496 4.154856 3.803473 37 H 4.573612 4.590055 4.289793 5.531349 5.540833 38 H 3.962456 2.850667 4.918420 5.012229 4.164726 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336154 4.693465 7.096409 3.998027 5.204694 43 H 7.568395 8.282367 2.213758 8.915578 9.545277 44 H 5.408975 4.672093 8.125677 5.877826 5.187689 45 H 9.249609 9.498260 2.735426 10.614458 10.840276 46 H 7.331512 6.551539 2.673655 8.582541 7.912735 47 H 11.258279 11.134489 4.655108 12.620059 12.511603 48 H 9.762785 8.771991 4.633949 10.984683 10.096524 21 22 23 24 25 21 C 0.000000 22 C 6.838809 0.000000 23 C 4.756392 8.826560 0.000000 24 C 7.935978 2.536607 9.768552 0.000000 25 C 2.091640 7.702880 5.217584 8.164001 0.000000 26 C 9.019667 3.022339 11.072350 1.401398 9.329291 27 C 8.102206 3.766832 9.714421 1.400883 7.982230 28 C 10.096262 4.404155 12.175171 2.421991 10.203776 29 C 9.283202 4.948125 10.949262 2.422092 8.983919 30 C 10.214388 5.202874 12.118757 2.791739 10.045993 31 C 11.476860 6.616592 13.395762 4.229655 11.165121 32 H 4.769643 4.230353 4.839223 5.697246 5.924816 33 H 3.245562 3.817830 6.101949 4.694178 3.888760 34 H 2.642640 4.446235 5.187800 5.973812 4.134748 35 H 6.321470 4.870489 5.692965 4.864237 6.511044 36 H 5.984251 5.798384 4.301779 6.375709 6.461944 37 H 6.875028 4.677478 5.930371 5.330656 7.535833 38 H 3.770723 5.622569 5.056355 5.623919 3.250710 39 H 4.679915 7.217281 3.372181 7.354274 4.237057 40 H 4.581950 8.525232 2.163095 9.987342 5.830077 41 H 5.641211 9.388980 2.141594 9.781053 5.299113 42 H 1.081186 6.863246 4.882253 8.275341 3.152559 43 H 7.558680 1.079931 9.797258 2.941660 8.489018 44 H 3.136003 8.552053 5.751027 8.775865 1.080514 45 H 9.163895 2.726652 11.317427 2.162043 9.695404 46 H 7.457062 4.031380 8.803722 2.146765 7.220718 47 H 10.970541 5.067833 13.169759 3.406303 11.140384 48 H 9.612585 5.890390 11.101021 3.406751 9.088394 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805410 6.152856 8.075668 7.531883 8.391885 33 H 5.793983 4.974036 6.893728 6.218443 7.075099 34 H 7.004485 6.441798 8.237044 7.763147 8.570201 35 H 6.184690 4.663358 7.125236 5.846769 6.979256 36 H 7.651406 6.350120 8.709225 7.585763 8.679475 37 H 6.461332 5.534606 7.555021 6.775387 7.690670 38 H 6.962717 5.268619 7.825773 6.358735 7.562018 39 H 8.745067 6.945765 9.631626 8.025410 9.311103 40 H 11.158250 10.231457 12.394076 11.563456 12.578621 41 H 11.162327 9.422290 12.094413 10.502067 11.793526 42 H 9.289279 8.602857 10.445455 9.838515 10.693845 43 H 2.915835 4.304328 4.246506 5.302457 5.276728 44 H 9.947886 8.450108 10.721572 9.342880 10.443876 45 H 1.084491 3.404089 2.133905 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400799 3.328655 0.000000 34 H 9.948935 2.561722 1.782501 0.000000 35 H 8.227834 3.061641 4.270749 4.700125 0.000000 36 H 9.964096 2.502124 4.748384 4.521419 1.777446 37 H 9.003268 2.487970 4.909419 4.831386 1.774742 38 H 8.742585 4.038741 2.568721 3.507329 3.451260 39 H 10.468096 4.301951 4.513872 4.670640 3.444755 40 H 13.943658 4.520843 6.127501 4.696106 6.452380 41 H 12.943703 5.786637 6.577092 6.217059 5.483996 42 H 12.002995 4.678382 3.636200 2.534513 6.707318 43 H 6.618757 5.166374 4.632648 5.208074 5.933090 44 H 11.474923 6.864968 4.778419 5.186551 7.124940 45 H 4.587305 6.825594 5.997914 7.008185 6.640091 46 H 4.600529 5.593208 4.470884 5.942151 3.823007 47 H 2.674482 8.950902 7.788149 9.076922 8.139945 48 H 2.673190 8.068391 6.704349 8.303130 6.075112 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964530 4.801582 0.000000 39 H 3.097207 4.633683 2.389004 0.000000 40 H 4.973710 6.199891 5.988072 4.955817 0.000000 41 H 4.461144 6.230691 4.723858 2.501634 4.297755 42 H 6.204786 6.991359 4.582095 5.345877 4.213204 43 H 6.842568 5.654549 6.600930 8.272240 9.366272 44 H 7.148837 8.296943 3.767693 4.597780 6.605418 45 H 7.951020 6.661087 7.482492 9.248832 11.197191 46 H 5.534243 4.945423 4.347642 5.924001 9.469608 47 H 9.689425 8.460509 8.859911 10.691180 13.301844 48 H 7.841362 7.199128 6.451477 8.004083 11.903508 41 42 43 44 45 41 H 0.000000 42 H 6.127463 0.000000 43 H 10.431397 7.514612 0.000000 44 H 5.501808 4.169017 9.341504 0.000000 45 H 11.600508 9.311789 2.266650 10.393306 0.000000 46 H 8.400483 8.025030 4.774349 7.656957 4.295509 47 H 13.147515 11.272950 4.702310 11.668692 2.461120 48 H 10.446420 10.258354 6.322355 9.332892 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909924460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3350 2823. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2883 1273. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000785 -0.000003170 -0.000001940 2 9 0.000000494 -0.000002397 -0.000000123 3 9 -0.000000347 0.000001278 0.000000708 4 8 -0.000000377 0.000001431 0.000000678 5 7 -0.000000017 -0.000001124 0.000003013 6 7 0.000000252 -0.000000207 -0.000001569 7 7 -0.000000396 -0.000000001 0.000003968 8 7 -0.000000056 -0.000001061 0.000005402 9 7 -0.000000520 0.000002754 -0.000001203 10 6 -0.000000006 -0.000000020 0.000000332 11 6 0.000000109 -0.000000432 -0.000001563 12 6 0.000000157 -0.000001331 0.000001482 13 6 -0.000000181 0.000000340 0.000000394 14 6 -0.000000058 0.000000991 -0.000002752 15 6 0.000000317 -0.000001082 -0.000001683 16 6 0.000000253 -0.000000853 0.000000173 17 6 -0.000000426 0.000001925 0.000000771 18 6 0.000000346 -0.000001109 -0.000001715 19 6 0.000000115 -0.000000593 0.000000309 20 6 -0.000000499 0.000002264 0.000000803 21 6 0.000000386 -0.000002100 0.000004009 22 6 0.000000744 -0.000002747 -0.000002010 23 6 -0.000000250 0.000000972 0.000000630 24 6 0.000000171 -0.000000306 -0.000001657 25 6 -0.000000333 0.000000134 0.000005305 26 6 0.000000279 -0.000001123 -0.000002079 27 6 -0.000000255 0.000001259 -0.000001021 28 6 0.000000187 -0.000000387 -0.000001745 29 6 -0.000000563 0.000002099 -0.000001092 30 6 -0.000000265 0.000001253 -0.000001366 31 6 -0.000000120 0.000002155 -0.000001445 32 1 0.000000442 -0.000001425 -0.000001924 33 1 0.000000204 -0.000001433 0.000001602 34 1 0.000000498 -0.000002599 0.000001029 35 1 -0.000000272 0.000002014 -0.000002397 36 1 -0.000000138 0.000001476 -0.000002663 37 1 0.000000113 0.000000661 -0.000004013 38 1 -0.000000427 0.000001534 0.000001887 39 1 -0.000000677 0.000002881 0.000000860 40 1 0.000000331 -0.000001591 0.000000148 41 1 -0.000000820 0.000003471 0.000001053 42 1 0.000000453 -0.000003107 0.000003514 43 1 0.000000915 -0.000003724 -0.000002128 44 1 -0.000000608 0.000001041 0.000006239 45 1 0.000000669 -0.000002357 -0.000002516 46 1 -0.000000344 0.000001936 -0.000000790 47 1 0.000000383 -0.000000960 -0.000002295 48 1 -0.000000652 0.000003368 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000076 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= 1.64D-11 DEPred=-5.53D-12 R=-2.96D+00 Trust test=-2.96D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00257 0.00414 0.00464 0.00587 Eigenvalues --- 0.00842 0.00942 0.01321 0.01504 0.01510 Eigenvalues --- 0.01614 0.01844 0.01968 0.02085 0.02106 Eigenvalues --- 0.02148 0.02153 0.02186 0.02191 0.02199 Eigenvalues --- 0.02203 0.02213 0.02223 0.02238 0.02265 Eigenvalues --- 0.02275 0.02286 0.02309 0.02313 0.02471 Eigenvalues --- 0.02505 0.02799 0.02886 0.03009 0.04099 Eigenvalues --- 0.04882 0.05105 0.05278 0.05636 0.05688 Eigenvalues --- 0.05725 0.05833 0.06716 0.07034 0.07117 Eigenvalues --- 0.07775 0.08488 0.08715 0.09232 0.12203 Eigenvalues --- 0.14073 0.14863 0.15188 0.15951 0.15986 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16011 Eigenvalues --- 0.16025 0.16043 0.16102 0.16341 0.17277 Eigenvalues --- 0.17701 0.20171 0.20321 0.20698 0.22052 Eigenvalues --- 0.22471 0.22763 0.23073 0.23736 0.24096 Eigenvalues --- 0.24260 0.24479 0.24922 0.25007 0.25191 Eigenvalues --- 0.25489 0.25973 0.26655 0.26929 0.27986 Eigenvalues --- 0.28443 0.29247 0.29773 0.30840 0.31559 Eigenvalues --- 0.32507 0.33624 0.34088 0.34233 0.34561 Eigenvalues --- 0.34577 0.34622 0.34963 0.34973 0.35236 Eigenvalues --- 0.35456 0.35478 0.35549 0.35619 0.35670 Eigenvalues --- 0.35702 0.35875 0.35927 0.36264 0.36559 Eigenvalues --- 0.37159 0.40003 0.40843 0.42153 0.42669 Eigenvalues --- 0.42854 0.43405 0.44359 0.45956 0.46149 Eigenvalues --- 0.46595 0.46845 0.47298 0.47551 0.47699 Eigenvalues --- 0.48229 0.49374 0.50352 0.50907 0.52262 Eigenvalues --- 0.52901 0.53348 0.55351 0.56569 0.60411 Eigenvalues --- 0.63403 0.65898 1.30281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-9.73428731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13910013D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84888 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.29999 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01975 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00003 0.00003 1.96672 D14 -2.23903 0.00000 0.00000 0.00003 0.00003 -2.23900 D15 -0.16977 0.00000 0.00000 0.00002 0.00002 -0.16974 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 -0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16423 -0.00000 0.00000 0.00001 0.00001 1.16424 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00001 0.00001 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18182 -0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95863 -0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20573 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00001 -0.00001 1.86189 D64 -1.28325 0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25644 -0.00000 0.00000 -0.00001 -0.00001 -2.25645 D66 0.88160 0.00000 0.00000 -0.00000 -0.00000 0.88160 D67 -0.17299 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95746 -0.00000 0.00000 -0.00005 -0.00005 -2.95751 D90 0.18420 -0.00000 0.00000 -0.00005 -0.00005 0.18415 D91 0.19222 -0.00000 0.00000 -0.00005 -0.00005 0.19217 D92 -2.94931 -0.00000 0.00000 -0.00005 -0.00005 -2.94936 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 -0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.637717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758473 -1.549791 2.613147 2 9 0 -3.555803 -0.925762 1.739886 3 9 0 -6.938361 -0.987063 -1.492541 4 8 0 -0.783357 0.307706 -1.220982 5 7 0 -2.204875 2.004741 0.785055 6 7 0 1.569470 -1.036511 0.238542 7 7 0 -1.995510 2.742849 -0.324611 8 7 0 -3.831033 3.466091 0.764918 9 7 0 8.697602 0.778812 -1.731820 10 6 0 -1.506805 -0.179106 -0.116123 11 6 0 -0.867427 -1.537324 0.291534 12 6 0 -1.388662 0.834264 1.047744 13 6 0 -2.976220 -0.397397 -0.489827 14 6 0 -0.783727 -2.490950 -0.902961 15 6 0 0.499029 -1.348843 0.899819 16 6 0 -3.934697 -0.765120 0.452718 17 6 0 -3.420000 -0.236721 -1.803085 18 6 0 2.669528 -0.932288 1.066357 19 6 0 -5.270008 -0.969407 0.152035 20 6 0 -4.751640 -0.432641 -2.158575 21 6 0 -3.307909 2.438381 1.413215 22 6 0 2.416815 -1.173182 2.389456 23 6 0 -5.651484 -0.795725 -1.169770 24 6 0 3.974359 -0.574139 0.479069 25 6 0 -2.994492 3.608087 -0.292223 26 6 0 5.158463 -0.666080 1.222952 27 6 0 4.034980 -0.132634 -0.849039 28 6 0 6.375824 -0.316963 0.660379 29 6 0 5.247864 0.217494 -1.423044 30 6 0 6.421630 0.126975 -0.666843 31 6 0 7.682348 0.488020 -1.256622 32 1 0 -1.519065 -1.968859 1.058430 33 1 0 -0.344488 1.144781 1.133278 34 1 0 -1.720138 0.407363 1.994156 35 1 0 -0.125938 -2.073305 -1.665893 36 1 0 -1.773976 -2.651236 -1.335314 37 1 0 -0.383425 -3.454992 -0.582218 38 1 0 -1.027233 1.242318 -1.341125 39 1 0 -2.694807 0.040867 -2.558934 40 1 0 -5.980316 -1.250611 0.919232 41 1 0 -5.092968 -0.308929 -3.179126 42 1 0 -3.676088 1.985254 2.323206 43 1 0 3.096193 -1.142928 3.228373 44 1 0 -3.115926 4.364877 -1.053822 45 1 0 5.135617 -1.023999 2.246423 46 1 0 3.118271 -0.065566 -1.422789 47 1 0 7.289892 -0.391320 1.238491 48 1 0 5.291619 0.561327 -2.450351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445782 0.000000 3 F 8.741544 4.679107 0.000000 4 O 4.530792 4.239651 6.295573 0.000000 5 N 4.975746 3.365198 6.045182 2.987444 0.000000 6 N 2.561234 5.341790 8.682297 3.077812 4.877865 7 N 5.885712 4.489474 6.301435 2.864039 1.349073 8 N 7.045466 4.507182 5.880662 4.817419 2.186399 9 N 9.345100 12.849290 15.737183 9.506392 11.256179 10 C 3.802522 2.863679 5.661194 1.407507 2.463455 11 C 2.834360 3.114338 6.351532 2.387238 3.818187 12 C 3.569929 2.876327 6.369415 2.406402 1.450939 13 C 4.990430 2.363621 4.129371 2.416692 2.826758 14 C 3.953123 4.137495 6.363081 2.816666 5.008023 15 C 1.744473 4.162496 7.821064 2.981017 4.309384 16 C 5.225802 1.351358 3.585428 3.726012 3.282508 17 C 6.219879 3.611906 3.610861 2.754474 3.633063 18 C 2.534955 6.261663 9.942962 4.323415 5.697813 19 C 6.537316 2.337022 2.342722 4.862738 4.317558 20 C 7.374192 4.107456 2.352176 4.144209 4.592581 21 C 5.820723 3.389045 5.775575 4.225178 1.341384 22 C 1.715217 6.012930 10.130344 5.046721 5.833808 23 C 7.481085 3.588159 1.340464 4.991878 4.852120 24 C 3.980968 7.643078 11.097082 5.128712 6.702774 25 C 7.009253 5.000033 6.173352 4.079733 2.086802 26 C 4.698244 8.733447 12.402019 6.498176 7.844984 27 C 4.972983 8.059254 11.025350 4.852691 6.795176 28 C 6.073532 10.008656 13.503763 7.428567 8.890120 29 C 6.290370 9.424209 12.245810 6.035279 7.975792 30 C 6.755829 10.317450 13.431762 7.228526 8.947100 31 C 8.189495 11.716394 14.696825 8.467700 10.209117 32 H 2.789255 2.387621 6.069608 3.304502 4.041604 33 H 3.266076 3.868807 7.410725 2.536896 2.078901 34 H 3.218248 2.282881 6.428945 3.350313 2.061191 35 H 4.400731 4.967913 6.900658 2.509852 5.192262 36 H 4.818383 3.950825 5.428174 3.122456 5.134175 37 H 3.891539 4.674736 7.063042 3.837429 5.915724 38 H 5.159544 4.537276 6.319375 0.973350 2.547306 39 H 6.419171 4.489492 4.494617 2.348395 3.908848 40 H 6.954864 2.580167 2.608439 5.832431 4.986911 41 H 8.326436 5.190380 2.590350 4.773606 5.422996 42 H 5.678551 2.971320 5.834125 4.872712 2.128557 43 H 2.451321 6.819956 11.090698 6.078816 6.631662 44 H 7.964982 5.999097 6.591414 4.682890 3.127575 45 H 4.423837 8.706722 12.639706 6.987889 8.074136 46 H 4.905135 7.435436 10.099004 3.924635 6.123448 47 H 6.774302 10.870425 14.500229 8.468471 9.802923 48 H 7.116547 9.901838 12.364761 6.203306 8.291484 6 7 8 9 10 6 N 0.000000 7 N 5.225877 0.000000 8 N 7.050953 2.253730 0.000000 9 N 7.614984 10.962679 13.054573 0.000000 10 C 3.213160 2.969869 4.411999 10.375838 0.000000 11 C 2.488391 4.469014 5.834485 10.047299 1.555552 12 C 3.592374 2.427822 3.601622 10.462398 1.547728 13 C 4.647825 3.293970 4.151100 11.798480 1.531824 14 C 2.992651 5.403292 6.895958 10.063496 2.546876 15 C 1.296412 4.946100 6.476977 8.869557 2.534520 16 C 5.515014 4.082956 4.243979 12.912432 2.561572 17 C 5.450019 3.618410 4.524865 12.160290 2.551367 18 C 1.380677 6.099509 7.854546 6.862604 4.405372 19 C 6.840354 4.972964 4.703182 14.202088 3.854631 20 C 6.787287 4.587310 4.959278 13.510435 3.842505 21 C 6.102749 2.198893 1.322927 12.521090 3.526200 22 C 2.315838 6.493849 7.949691 7.761667 4.760348 23 C 7.360945 5.157708 5.021965 14.446153 4.320736 24 C 2.460718 6.876602 8.793709 5.387720 5.527519 25 C 6.533280 1.321987 1.355548 12.115374 4.072721 26 C 3.739940 8.074347 9.904326 4.831552 6.815868 27 C 2.842281 6.701510 8.799422 4.832192 5.590233 28 C 4.878189 8.967267 10.885878 3.509130 7.921982 29 C 4.226580 7.749222 9.887716 3.508720 6.891363 30 C 5.071181 8.820894 10.877350 2.595980 7.953431 31 C 6.475105 9.980673 12.062897 1.158064 9.283660 32 H 3.328745 4.933559 5.913546 10.941457 2.140781 33 H 3.036745 2.721239 4.204779 9.492213 2.159782 34 H 3.998559 3.302576 3.914424 11.070238 2.200621 35 H 2.752494 5.337572 7.093763 9.273283 2.810084 36 H 4.032740 5.492427 6.787057 11.026168 2.769338 37 H 3.215042 6.409245 7.848705 10.085223 3.494375 38 H 3.798852 2.054861 4.152334 9.743711 1.936767 39 H 5.212549 3.575182 4.906237 11.446207 2.725263 40 H 7.583432 5.776985 5.185606 15.052837 4.715123 41 H 7.523159 5.201524 5.603458 13.908907 4.717988 42 H 6.402559 3.226333 2.155261 13.076962 3.916703 43 H 3.358764 7.324507 8.677449 7.724790 5.770805 44 H 7.266233 2.101917 2.151048 12.364424 4.910838 45 H 4.092572 8.464770 10.136892 5.635981 7.100510 46 H 2.470129 5.936661 8.096387 5.651319 4.807452 47 H 5.842893 9.923961 11.780444 3.489069 8.902915 48 H 4.861854 7.898105 10.099425 3.487737 7.226025 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059521 0.000000 15 C 1.507560 2.889847 3.861828 2.489957 0.000000 16 C 3.167085 3.065025 1.393660 3.839918 4.494280 17 C 3.548890 3.660678 1.395495 3.583532 4.888894 18 C 3.671031 4.426054 5.880670 4.269966 2.216375 19 C 4.441251 4.372685 2.449622 4.853331 5.829660 20 C 4.723396 4.816135 2.436818 4.643010 6.145139 21 C 4.797952 2.527898 3.431213 6.002871 5.394387 22 C 3.914093 4.506849 6.162543 4.777028 2.434703 23 C 5.056934 5.074041 2.788912 5.161399 6.512906 24 C 4.940221 5.573956 7.020010 5.312585 3.585404 25 C 5.598252 3.473945 4.010397 6.516036 6.180356 26 C 6.159379 6.719120 8.317383 6.569572 4.720266 27 C 5.225672 5.826539 7.025386 5.365118 4.128028 28 C 7.354591 7.858919 9.422853 7.643914 5.971501 29 C 6.589078 7.108352 8.299671 6.632212 5.513668 30 C 7.537820 8.027498 9.414132 7.669841 6.301562 31 C 8.921741 9.365533 10.722733 8.981858 7.721683 32 H 1.094982 2.806176 2.643840 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190195 2.642761 34 H 2.721736 1.089870 2.897508 4.203614 3.034228 35 H 2.160694 4.172799 3.509402 1.090494 2.738303 36 H 2.170084 4.239828 2.690730 1.092343 3.443631 37 H 2.162210 4.697339 4.009988 1.092015 2.722319 38 H 3.227619 2.450272 2.685503 3.766772 3.750390 39 H 3.735661 3.917093 2.133652 3.578347 4.908650 40 H 5.159248 5.044454 3.426079 5.644764 6.480118 41 H 5.604430 5.735434 3.423563 5.339635 6.999260 42 H 4.942147 2.860751 3.752332 6.229792 5.529361 43 H 4.948823 5.364546 7.159261 5.825707 3.494256 44 H 6.457686 4.457045 4.797590 7.243223 7.037841 45 H 6.334164 6.888845 8.583798 6.863614 4.839093 46 H 4.581567 5.217822 6.174410 4.623667 3.728503 47 H 8.291677 8.766740 10.410580 8.612641 6.866395 48 H 7.060886 7.545681 8.551021 6.972850 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634778 6.767559 0.000000 19 C 1.383907 2.789598 7.992095 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402621 4.184891 6.871060 4.129579 4.804665 22 C 6.652757 7.247259 1.368387 8.008422 8.521722 23 C 2.362364 2.386022 8.617317 1.386672 1.385383 24 C 7.911406 7.745878 1.475047 9.258591 9.117031 25 C 4.534739 4.152867 7.385246 5.131159 4.785219 26 C 9.126260 9.106661 2.508024 10.487701 10.473747 27 C 8.100022 7.516499 2.484482 9.396017 8.888733 28 C 10.322345 10.101151 3.778898 11.675165 11.479562 29 C 9.423557 8.688072 3.763899 10.701179 10.047575 30 C 10.454796 9.913677 4.266649 11.771449 11.286293 31 C 11.808808 11.139389 5.704549 13.109994 12.500608 32 H 2.766072 3.847353 4.314957 3.986229 4.812342 33 H 4.123164 4.470967 3.661009 5.449163 5.722547 34 H 2.941941 4.209918 4.682376 4.229714 5.209682 35 H 4.550440 3.773951 4.072068 5.566409 4.932711 36 H 3.379824 2.959407 5.335497 4.154876 3.803473 37 H 4.573624 4.590052 4.289796 5.531361 5.540832 38 H 3.962452 2.850665 4.918428 5.012224 4.164723 39 H 3.355143 1.083636 6.547202 3.873198 2.148269 40 H 2.153577 3.872235 8.656949 1.082684 3.413447 41 H 3.839270 2.167378 8.869558 3.400619 1.083205 42 H 3.336189 4.693509 7.096376 3.998073 5.204747 43 H 7.568382 8.282363 2.213758 8.915563 9.545271 44 H 5.408966 4.672104 8.125675 5.877818 5.187699 45 H 9.249594 9.498257 2.735427 10.614446 10.840275 46 H 7.331525 6.551557 2.673654 8.582553 7.912751 47 H 11.258266 11.134490 4.655109 12.620050 12.511605 48 H 9.762795 8.772008 4.633949 10.984695 10.096542 21 22 23 24 25 21 C 0.000000 22 C 6.838779 0.000000 23 C 4.756427 8.826552 0.000000 24 C 7.935952 2.536607 9.768554 0.000000 25 C 2.091641 7.702868 5.217591 8.163994 0.000000 26 C 9.019608 3.022336 11.072348 1.401398 9.329251 27 C 8.102217 3.766835 9.714430 1.400883 7.982262 28 C 10.096205 4.404154 12.175172 2.421992 10.203738 29 C 9.283208 4.948128 10.949272 2.422092 8.983947 30 C 10.214361 5.202876 12.118763 2.791740 10.045986 31 C 11.476832 6.616594 13.395769 4.229656 11.165115 32 H 4.769654 4.230353 4.839215 5.697247 5.924819 33 H 3.245555 3.817817 6.101951 4.694158 3.888760 34 H 2.642639 4.446208 5.187806 5.973787 4.134747 35 H 6.321483 4.870490 5.692979 4.864237 6.511051 36 H 5.984276 5.798386 4.301790 6.375710 6.461952 37 H 6.875042 4.677483 5.930377 5.330659 7.535838 38 H 3.770734 5.622575 5.056351 5.623927 3.250717 39 H 4.679950 7.217282 3.372181 7.354282 4.237080 40 H 4.581970 8.525219 2.163095 9.987338 5.830070 41 H 5.641254 9.388977 2.141594 9.781061 5.299135 42 H 1.081186 6.863204 4.882306 8.275305 3.152559 43 H 7.558643 1.079931 9.797248 2.941661 8.489003 44 H 3.136003 8.552046 5.751027 8.775864 1.080514 45 H 9.163811 2.726646 11.317422 2.162044 9.695339 46 H 7.457107 4.031385 8.803736 2.146764 7.220787 47 H 10.970465 5.067831 13.169757 3.406303 11.140327 48 H 9.612614 5.890395 11.101035 3.406752 9.088448 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400249 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805416 6.152851 8.075672 7.531878 8.391885 33 H 5.793938 4.974043 6.893687 6.218443 7.075077 34 H 7.004440 6.441796 8.237002 7.763141 8.570176 35 H 6.184707 4.663335 7.125250 5.846750 6.979254 36 H 7.651423 6.350101 8.709240 7.585746 8.679474 37 H 6.461361 5.534578 7.555046 6.775364 7.690671 38 H 6.962709 5.268647 7.825767 6.358759 7.562025 39 H 8.745072 6.945781 9.631633 8.025426 9.311114 40 H 11.158240 10.231461 12.394067 11.563460 12.578619 41 H 11.162333 9.422304 12.094422 10.502083 11.793539 42 H 9.289209 8.602857 10.445387 9.838510 10.693807 43 H 2.915829 4.304336 4.246504 5.302464 5.276732 44 H 9.947851 8.450148 10.721540 9.342917 10.443876 45 H 1.084491 3.404088 2.133904 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400777 3.328662 0.000000 34 H 9.948910 2.561728 1.782501 0.000000 35 H 8.227832 3.061641 4.270737 4.700122 0.000000 36 H 9.964095 2.502124 4.748381 4.521426 1.777446 37 H 9.003269 2.487970 4.909414 4.831386 1.774742 38 H 8.742592 4.038741 2.568721 3.507331 3.451256 39 H 10.468109 4.301940 4.513873 4.670645 3.444754 40 H 13.943657 4.520842 6.127502 4.696111 6.452398 41 H 12.943719 5.786625 6.577094 6.217066 5.484002 42 H 12.002955 4.678399 3.636191 2.534512 6.707337 43 H 6.618761 5.166374 4.632636 5.208045 5.933091 44 H 11.474924 6.864968 4.778420 5.186551 7.124946 45 H 4.587305 6.825605 5.997853 7.008125 6.640122 46 H 4.600529 5.593198 4.470918 5.942169 3.822958 47 H 2.674482 8.950910 7.788095 9.076870 8.139967 48 H 2.673191 8.068383 6.704365 8.303137 6.075079 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964521 4.801578 0.000000 39 H 3.097191 4.633672 2.389005 0.000000 40 H 4.973733 6.199906 5.988067 4.955817 0.000000 41 H 4.461138 6.230686 4.723856 2.501634 4.297754 42 H 6.204823 6.991380 4.582107 5.345918 4.213245 43 H 6.842570 5.654554 6.600936 8.272241 9.366255 44 H 7.148840 8.296947 3.767699 4.597801 6.605406 45 H 7.951051 6.661138 7.482474 9.248834 11.197176 46 H 5.534205 4.945366 4.347693 5.924021 9.469619 47 H 9.689447 8.460547 8.859897 10.691185 13.301832 48 H 7.841333 7.199087 6.451513 8.004103 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127519 0.000000 43 H 10.431393 7.514561 0.000000 44 H 5.501825 4.169017 9.341495 0.000000 45 H 11.600511 9.311694 2.266632 10.393246 0.000000 46 H 8.400500 8.025063 4.774359 7.657034 4.295508 47 H 13.147523 11.272862 4.702304 11.668640 2.461120 48 H 10.446440 10.258371 6.322364 9.332958 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908753176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000721 -0.000003133 -0.000002125 2 9 0.000000587 -0.000002426 -0.000000096 3 9 -0.000000393 0.000001273 0.000000692 4 8 -0.000000236 0.000001392 0.000000546 5 7 -0.000000128 -0.000001206 0.000003202 6 7 -0.000000004 -0.000000226 -0.000001426 7 7 -0.000000233 0.000000434 0.000003888 8 7 -0.000000036 -0.000001500 0.000005194 9 7 -0.000000661 0.000002695 -0.000001158 10 6 -0.000000018 0.000000063 0.000000322 11 6 0.000000361 -0.000000405 -0.000001470 12 6 0.000000322 -0.000001476 0.000001441 13 6 -0.000000071 0.000000316 0.000000368 14 6 -0.000000050 0.000001053 -0.000002677 15 6 0.000000367 -0.000001069 -0.000001707 16 6 0.000000214 -0.000000884 0.000000350 17 6 -0.000000491 0.000001906 0.000000610 18 6 0.000000428 -0.000001075 -0.000001711 19 6 -0.000000075 -0.000000602 0.000000128 20 6 -0.000000619 0.000002215 0.000000781 21 6 0.000000177 -0.000001791 0.000003999 22 6 0.000000699 -0.000002757 -0.000001977 23 6 -0.000000066 0.000001013 0.000000726 24 6 0.000000180 -0.000000360 -0.000001605 25 6 -0.000000279 0.000000111 0.000005382 26 6 0.000000434 -0.000001080 -0.000002158 27 6 -0.000000125 0.000001399 -0.000001176 28 6 0.000000101 -0.000000335 -0.000002137 29 6 -0.000000288 0.000002095 -0.000000916 30 6 -0.000000253 0.000001246 -0.000001376 31 6 -0.000000305 0.000002125 -0.000001344 32 1 0.000000375 -0.000001482 -0.000001813 33 1 0.000000242 -0.000001426 0.000001636 34 1 0.000000434 -0.000002585 0.000001070 35 1 -0.000000302 0.000001983 -0.000002392 36 1 -0.000000208 0.000001476 -0.000002709 37 1 0.000000080 0.000000648 -0.000004038 38 1 -0.000000482 0.000001554 0.000001924 39 1 -0.000000672 0.000002942 0.000000870 40 1 0.000000368 -0.000001598 0.000000173 41 1 -0.000000785 0.000003490 0.000001081 42 1 0.000000409 -0.000003177 0.000003476 43 1 0.000000981 -0.000003744 -0.000002072 44 1 -0.000000631 0.000001010 0.000006283 45 1 0.000000662 -0.000002438 -0.000002396 46 1 -0.000000367 0.000001967 -0.000000826 47 1 0.000000339 -0.000001010 -0.000002242 48 1 -0.000000705 0.000003378 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006283 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000066 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 99 DE= 1.27D-11 DEPred=-2.64D-11 R=-4.83D-01 Trust test=-4.83D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00266 0.00314 0.00451 0.00597 Eigenvalues --- 0.00843 0.00941 0.01302 0.01503 0.01518 Eigenvalues --- 0.01624 0.01844 0.01974 0.02084 0.02106 Eigenvalues --- 0.02148 0.02153 0.02187 0.02191 0.02199 Eigenvalues --- 0.02203 0.02213 0.02224 0.02239 0.02266 Eigenvalues --- 0.02276 0.02286 0.02310 0.02311 0.02487 Eigenvalues --- 0.02506 0.02796 0.02911 0.03008 0.04099 Eigenvalues --- 0.04894 0.05146 0.05285 0.05635 0.05697 Eigenvalues --- 0.05725 0.05837 0.06708 0.07079 0.07235 Eigenvalues --- 0.07790 0.08455 0.08768 0.09241 0.12253 Eigenvalues --- 0.14190 0.15092 0.15255 0.15947 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16013 Eigenvalues --- 0.16027 0.16043 0.16103 0.16330 0.17284 Eigenvalues --- 0.17621 0.20309 0.20396 0.21139 0.22043 Eigenvalues --- 0.22485 0.22757 0.23087 0.23738 0.24076 Eigenvalues --- 0.24254 0.24475 0.24919 0.25006 0.25233 Eigenvalues --- 0.25450 0.25974 0.26651 0.26890 0.27964 Eigenvalues --- 0.28553 0.29276 0.29885 0.30865 0.31697 Eigenvalues --- 0.32528 0.33745 0.34090 0.34239 0.34561 Eigenvalues --- 0.34575 0.34638 0.34976 0.35020 0.35220 Eigenvalues --- 0.35454 0.35478 0.35544 0.35619 0.35677 Eigenvalues --- 0.35700 0.35887 0.35930 0.36289 0.36555 Eigenvalues --- 0.37083 0.39871 0.40726 0.42177 0.42697 Eigenvalues --- 0.43030 0.43528 0.44478 0.45956 0.46132 Eigenvalues --- 0.46606 0.46846 0.47282 0.47551 0.47694 Eigenvalues --- 0.48199 0.49348 0.50160 0.51015 0.52325 Eigenvalues --- 0.52915 0.53323 0.55371 0.56571 0.60560 Eigenvalues --- 0.63503 0.65844 1.30343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.76230139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20499545D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84888 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82200 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.29999 D8 3.02899 -0.00000 0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00001 -0.00001 -1.01977 D11 1.05771 -0.00000 0.00000 -0.00001 -0.00001 1.05770 D12 3.12697 -0.00000 0.00000 -0.00001 -0.00001 3.12696 D13 1.96672 -0.00000 0.00000 -0.00003 -0.00003 1.96669 D14 -2.23900 -0.00000 0.00000 -0.00003 -0.00003 -2.23903 D15 -0.16974 -0.00000 0.00000 -0.00003 -0.00003 -0.16977 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00001 0.00001 -3.01910 D19 0.12975 -0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92971 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22383 D32 -3.00988 0.00000 0.00000 -0.00001 -0.00001 -3.00988 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20722 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16424 -0.00000 0.00000 -0.00001 -0.00001 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91593 0.00000 0.00000 -0.00001 -0.00001 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04298 -0.00000 0.00000 -0.00001 -0.00001 -3.04299 D49 0.09975 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18183 -0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20573 D54 1.10591 0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00001 0.00001 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25645 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88160 -0.00000 0.00000 0.00000 0.00000 0.88160 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17299 D68 2.96504 -0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95751 0.00000 0.00000 0.00006 0.00006 -2.95745 D90 0.18415 0.00000 0.00000 0.00006 0.00006 0.18420 D91 0.19217 0.00000 0.00000 0.00006 0.00006 0.19223 D92 -2.94936 0.00000 0.00000 0.00006 0.00006 -2.94930 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 0.00001 0.00001 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00001 0.00001 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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=-2.212978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549776 2.613160 2 9 0 -3.555803 -0.925766 1.739889 3 9 0 -6.938355 -0.987068 -1.492544 4 8 0 -0.783352 0.307703 -1.220973 5 7 0 -2.204880 2.004746 0.785047 6 7 0 1.569472 -1.036506 0.238550 7 7 0 -1.995499 2.742857 -0.324616 8 7 0 -3.831058 3.466074 0.764868 9 7 0 8.697601 0.778808 -1.731831 10 6 0 -1.506803 -0.179104 -0.116114 11 6 0 -0.867425 -1.537318 0.291552 12 6 0 -1.388667 0.834272 1.047748 13 6 0 -2.976216 -0.397399 -0.489822 14 6 0 -0.783730 -2.490954 -0.902935 15 6 0 0.499032 -1.348834 0.899832 16 6 0 -3.934695 -0.765123 0.452721 17 6 0 -3.419994 -0.236721 -1.803081 18 6 0 2.669532 -0.932283 1.066362 19 6 0 -5.270005 -0.969412 0.152035 20 6 0 -4.751634 -0.432642 -2.158574 21 6 0 -3.307936 2.438372 1.413179 22 6 0 2.416824 -1.173171 2.389462 23 6 0 -5.651479 -0.795729 -1.169771 24 6 0 3.974362 -0.574137 0.479069 25 6 0 -2.994493 3.608081 -0.292252 26 6 0 5.158476 -0.666145 1.222928 27 6 0 4.034971 -0.132568 -0.849018 28 6 0 6.375836 -0.317029 0.660352 29 6 0 5.247855 0.217560 -1.423026 30 6 0 6.421631 0.126974 -0.666848 31 6 0 7.682348 0.488018 -1.256630 32 1 0 -1.519062 -1.968848 1.058454 33 1 0 -0.344495 1.144791 1.133288 34 1 0 -1.720150 0.407377 1.994160 35 1 0 -0.125943 -2.073317 -1.665872 36 1 0 -1.773980 -2.651242 -1.335284 37 1 0 -0.383429 -3.454995 -0.582185 38 1 0 -1.027224 1.242316 -1.341119 39 1 0 -2.694801 0.040869 -2.558928 40 1 0 -5.980314 -1.250618 0.919230 41 1 0 -5.092960 -0.308930 -3.179126 42 1 0 -3.676131 1.985241 2.323161 43 1 0 3.096205 -1.142913 3.228376 44 1 0 -3.115920 4.364869 -1.053854 45 1 0 5.135638 -1.024119 2.246380 46 1 0 3.118255 -0.065449 -1.422750 47 1 0 7.289912 -0.391438 1.238445 48 1 0 5.291601 0.561443 -2.450316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741553 4.679107 0.000000 4 O 4.530789 4.239651 6.295574 0.000000 5 N 4.975755 3.365207 6.045176 2.987443 0.000000 6 N 2.561234 5.341791 8.682295 3.077805 4.877869 7 N 5.885714 4.489490 6.301446 2.864041 1.349073 8 N 7.045482 4.507182 5.880619 4.817405 2.186399 9 N 9.345098 12.849293 15.737176 9.506387 11.256185 10 C 3.802525 2.863678 5.661194 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387238 3.818186 12 C 3.569937 2.876330 6.369411 2.406403 1.450939 13 C 4.990435 2.363621 4.129371 2.416693 2.826756 14 C 3.953120 4.137479 6.363075 2.816670 5.008021 15 C 1.744472 4.162496 7.821066 2.981013 4.309388 16 C 5.225810 1.351358 3.585428 3.726013 3.282511 17 C 6.219884 3.611906 3.610862 2.754474 3.633054 18 C 2.534955 6.261668 9.942963 4.323410 5.697822 19 C 6.537325 2.337023 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592572 21 C 5.820742 3.389041 5.775536 4.225166 1.341384 22 C 1.715217 6.012939 10.130350 5.046717 5.833821 23 C 7.481093 3.588160 1.340464 4.991878 4.852115 24 C 3.980967 7.643082 11.097080 5.128706 6.702783 25 C 7.009260 5.000043 6.173341 4.079726 2.086802 26 C 4.698244 8.733459 12.402020 6.498180 7.845025 27 C 4.972981 8.059247 11.025343 4.852672 6.795148 28 C 6.073532 10.008667 13.503762 7.428569 8.890156 29 C 6.290368 9.424204 12.245802 6.035263 7.975768 30 C 6.755827 10.317453 13.431757 7.228520 8.947107 31 C 8.189493 11.716397 14.696819 8.467695 10.209123 32 H 2.789254 2.387612 6.069615 3.304503 4.041602 33 H 3.266079 3.868808 7.410723 2.536899 2.078901 34 H 3.218264 2.282881 6.428938 3.350314 2.061191 35 H 4.400729 4.967900 6.900648 2.509856 5.192262 36 H 4.818381 3.950804 5.428165 3.122462 5.134170 37 H 3.891536 4.674719 7.063036 3.837432 5.915723 38 H 5.159539 4.537279 6.319379 0.973350 2.547303 39 H 6.419175 4.489492 4.494617 2.348395 3.908837 40 H 6.954874 2.580167 2.608440 5.832431 4.986913 41 H 8.326442 5.190380 2.590350 4.773606 5.422985 42 H 5.678577 2.971303 5.834067 4.872699 2.128557 43 H 2.451322 6.819968 11.090707 6.078812 6.631676 44 H 7.964986 5.999110 6.591410 4.682884 3.127576 45 H 4.423837 8.706742 12.639708 6.987898 8.074201 46 H 4.905132 7.435421 10.098993 3.924601 6.123385 47 H 6.774302 10.870441 14.500230 8.468478 9.802977 48 H 7.116544 9.901827 12.364750 6.203283 8.291437 6 7 8 9 10 6 N 0.000000 7 N 5.225873 0.000000 8 N 7.050955 2.253729 0.000000 9 N 7.614985 10.962670 13.054586 0.000000 10 C 3.213159 2.969874 4.411986 10.375838 0.000000 11 C 2.488391 4.469017 5.834474 10.047300 1.555552 12 C 3.592380 2.427822 3.601621 10.462406 1.547728 13 C 4.647823 3.293980 4.151075 11.798477 1.531824 14 C 2.992652 5.403297 6.895939 10.063501 2.546875 15 C 1.296412 4.946099 6.476978 8.869557 2.534520 16 C 5.515013 4.082972 4.243962 12.912432 2.561572 17 C 5.450017 3.618415 4.524824 12.160283 2.551367 18 C 1.380676 6.099508 7.854561 6.862603 4.405373 19 C 6.840353 4.972980 4.703156 14.202086 3.854631 20 C 6.787284 4.587317 4.959230 13.510427 3.842506 21 C 6.102756 2.198893 1.322927 12.521108 3.526187 22 C 2.315838 6.493850 7.949713 7.761665 4.760350 23 C 7.360942 5.157719 5.021925 14.446148 4.320736 24 C 2.460718 6.876599 8.793724 5.387719 5.527520 25 C 6.533277 1.321987 1.355548 12.115372 4.072716 26 C 3.739935 8.074376 9.904382 4.831552 6.815878 27 C 2.842288 6.701465 8.799391 4.832192 5.590222 28 C 4.878186 8.967291 10.885930 3.509129 7.921990 29 C 4.226584 7.749181 9.887689 3.508719 6.891354 30 C 5.071182 8.820887 10.877364 2.595980 7.953431 31 C 6.475106 9.980665 12.062910 1.158064 9.283659 32 H 3.328745 4.933562 5.913535 10.941458 2.140781 33 H 3.036754 2.721234 4.204785 9.492225 2.159783 34 H 3.998571 3.302576 3.914425 11.070253 2.200621 35 H 2.752496 5.337578 7.093747 9.273289 2.810084 36 H 4.032741 5.492433 6.787029 11.026174 2.769336 37 H 3.215046 6.409249 7.848688 10.085231 3.494374 38 H 3.798844 2.054862 4.152321 9.743702 1.936768 39 H 5.212546 3.575180 4.906194 11.446198 2.725264 40 H 7.583432 5.777001 5.185587 15.052837 4.715122 41 H 7.523155 5.201528 5.603404 13.908897 4.717988 42 H 6.402570 3.226334 2.155260 13.076991 3.916687 43 H 3.358764 7.324507 8.677477 7.724785 5.770808 44 H 7.266227 2.101917 2.151048 12.364415 4.910836 45 H 4.092563 8.464824 10.136979 5.635981 7.100525 46 H 2.470142 5.936578 8.096313 5.651319 4.807430 47 H 5.842888 9.924002 11.780520 3.489069 8.902927 48 H 4.861861 7.898038 10.099367 3.487736 7.226009 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889852 3.861828 2.489957 0.000000 16 C 3.167081 3.065025 1.393661 3.839906 4.494281 17 C 3.548894 3.660675 1.395495 3.583534 4.888896 18 C 3.671030 4.426065 5.880670 4.269966 2.216375 19 C 4.441249 4.372684 2.449622 4.853320 5.829661 20 C 4.723400 4.816131 2.436818 4.643010 6.145140 21 C 4.797943 2.527898 3.431188 6.002854 5.394392 22 C 3.914093 4.506861 6.162547 4.777026 2.434704 23 C 5.056935 5.074038 2.788912 5.161393 6.512908 24 C 4.940221 5.573967 7.020009 5.312586 3.585403 25 C 5.598248 3.473944 4.010391 6.516029 6.180355 26 C 6.159374 6.719154 8.317388 6.569553 4.720262 27 C 5.225679 5.826522 7.025376 5.365145 4.128032 28 C 7.354587 7.858949 9.422857 7.643900 5.971498 29 C 6.589083 7.108339 8.299662 6.632236 5.513671 30 C 7.537821 8.027507 9.414130 7.669844 6.301561 31 C 8.921742 9.365542 10.722730 8.981862 7.721683 32 H 1.094982 2.806172 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642765 34 H 2.721737 1.089870 2.897505 4.203613 3.034238 35 H 2.160695 4.172803 3.509395 1.090494 2.738304 36 H 2.170084 4.239825 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722320 38 H 3.227618 2.450270 2.685506 3.766776 3.750384 39 H 3.735668 3.917089 2.133652 3.578356 4.908652 40 H 5.159245 5.044453 3.426079 5.644751 6.480120 41 H 5.604435 5.735430 3.423563 5.339638 6.999262 42 H 4.942134 2.860751 3.752297 6.229768 5.529368 43 H 4.948823 5.364558 7.159266 5.825706 3.494257 44 H 6.457683 4.457044 4.797587 7.243217 7.037839 45 H 6.334152 6.888896 8.583807 6.863578 4.839085 46 H 4.581580 5.217778 6.174392 4.623718 3.728511 47 H 8.291670 8.766782 10.410587 8.612617 6.866390 48 H 7.060895 7.545653 8.551007 6.972888 6.151534 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767558 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402601 4.184855 6.871079 4.129552 4.804624 22 C 6.652764 7.247262 1.368387 8.008429 8.521726 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911407 7.745874 1.475047 9.258592 9.117028 25 C 4.534741 4.152849 7.385250 5.131159 4.785201 26 C 9.126268 9.106661 2.508024 10.487707 10.473746 27 C 8.100014 7.516488 2.484482 9.396010 8.888724 28 C 10.322352 10.101150 3.778898 11.675170 11.479560 29 C 9.423551 8.688061 3.763899 10.701172 10.047565 30 C 10.454796 9.913671 4.266648 11.771448 11.286287 31 C 11.808807 11.139383 5.704548 13.109992 12.500601 32 H 2.766071 3.847361 4.314957 3.986232 4.812351 33 H 4.123164 4.470966 3.661021 5.449162 5.722545 34 H 2.941938 4.209913 4.682394 4.229709 5.209676 35 H 4.550429 3.773948 4.072068 5.566397 4.932706 36 H 3.379806 2.959410 5.335497 4.154859 3.803474 37 H 4.573612 4.590055 4.289796 5.531349 5.540833 38 H 3.962456 2.850668 4.918420 5.012229 4.164727 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336152 4.693463 7.096403 3.998025 5.204692 43 H 7.568391 8.282367 2.213757 8.915573 9.545276 44 H 5.408973 4.672091 8.125675 5.877824 5.187686 45 H 9.249607 9.498261 2.735425 10.614456 10.840277 46 H 7.331510 6.551540 2.673655 8.582541 7.912738 47 H 11.258277 11.134491 4.655108 12.620058 12.511605 48 H 9.762783 8.771993 4.633949 10.984683 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756389 8.826558 0.000000 24 C 7.935971 2.536606 9.768552 0.000000 25 C 2.091641 7.702877 5.217581 8.163996 0.000000 26 C 9.019664 3.022339 11.072350 1.401398 9.329291 27 C 8.102194 3.766831 9.714422 1.400883 7.982218 28 C 10.096257 4.404154 12.175172 2.421991 10.203774 29 C 9.283190 4.948124 10.949263 2.422092 8.983907 30 C 10.214379 5.202873 12.118758 2.791739 10.045985 31 C 11.476850 6.616592 13.395764 4.229655 11.165113 32 H 4.769643 4.230352 4.839222 5.697246 5.924816 33 H 3.245562 3.817827 6.101949 4.694171 3.888760 34 H 2.642640 4.446229 5.187800 5.973805 4.134748 35 H 6.321470 4.870489 5.692970 4.864238 6.511044 36 H 5.984249 5.798385 4.301781 6.375710 6.461942 37 H 6.875027 4.677481 5.930371 5.330661 7.535832 38 H 3.770723 5.622569 5.056355 5.623918 3.250709 39 H 4.679914 7.217282 3.372181 7.354277 4.237055 40 H 4.581948 8.525228 2.163095 9.987340 5.830075 41 H 5.641209 9.388980 2.141594 9.781056 5.299111 42 H 1.081186 6.863240 4.882250 8.275334 3.152559 43 H 7.558674 1.079931 9.797255 2.941659 8.489015 44 H 3.136003 8.552051 5.751024 8.775861 1.080514 45 H 9.163896 2.726653 11.317426 2.162043 9.695409 46 H 7.457046 4.031379 8.803723 2.146765 7.220702 47 H 10.970539 5.067833 13.169759 3.406303 11.140385 48 H 9.612569 5.890389 11.101023 3.406751 9.088377 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805409 6.152858 8.075667 7.531884 8.391885 33 H 5.793980 4.974023 6.893723 6.218429 7.075090 34 H 7.004480 6.441788 8.237038 7.763136 8.570192 35 H 6.184689 4.663364 7.125236 5.846776 6.979259 36 H 7.651405 6.350125 8.709226 7.585769 8.679478 37 H 6.461333 5.534617 7.555024 6.775398 7.690677 38 H 6.962718 5.268614 7.825774 6.358730 7.562015 39 H 8.745070 6.945769 9.631630 8.025414 9.311107 40 H 11.158247 10.231456 12.394073 11.563455 12.578619 41 H 11.162330 9.422294 12.094417 10.502072 11.793530 42 H 9.289275 8.602845 10.445449 9.838503 10.693835 43 H 2.915835 4.304327 4.246506 5.302455 5.276727 44 H 9.947887 8.450097 10.721571 9.342868 10.443869 45 H 1.084491 3.404089 2.133905 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400789 3.328657 0.000000 34 H 9.948925 2.561723 1.782501 0.000000 35 H 8.227838 3.061641 4.270747 4.700125 0.000000 36 H 9.964100 2.502124 4.748383 4.521420 1.777446 37 H 9.003276 2.487970 4.909419 4.831386 1.774742 38 H 8.742583 4.038741 2.568719 3.507329 3.451260 39 H 10.468101 4.301950 4.513872 4.670640 3.444759 40 H 13.943657 4.520842 6.127501 4.696107 6.452384 41 H 12.943709 5.786636 6.577092 6.217059 5.484000 42 H 12.002984 4.678381 3.636201 2.534513 6.707318 43 H 6.618756 5.166374 4.632645 5.208067 5.933090 44 H 11.474915 6.864967 4.778419 5.186551 7.124940 45 H 4.587306 6.825592 5.997916 7.008183 6.640087 46 H 4.600529 5.593211 4.470866 5.942138 3.823017 47 H 2.674482 8.950901 7.788146 9.076917 8.139943 48 H 2.673190 8.068393 6.704333 8.303117 6.075121 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964527 4.801582 0.000000 39 H 3.097205 4.633683 2.389005 0.000000 40 H 4.973713 6.199891 5.988072 4.955817 0.000000 41 H 4.461144 6.230691 4.723858 2.501634 4.297755 42 H 6.204786 6.991358 4.582095 5.345876 4.213202 43 H 6.842569 5.654552 6.600930 8.272241 9.366267 44 H 7.148833 8.296942 3.767692 4.597778 6.605416 45 H 7.951016 6.661083 7.482496 9.248835 11.197188 46 H 5.534252 4.945438 4.347633 5.924003 9.469607 47 H 9.689424 8.460510 8.859913 10.691184 13.301842 48 H 7.841370 7.199142 6.451469 8.004087 11.903507 41 42 43 44 45 41 H 0.000000 42 H 6.127462 0.000000 43 H 10.431396 7.514605 0.000000 44 H 5.501805 4.169017 9.341502 0.000000 45 H 11.600509 9.311789 2.266653 10.393312 0.000000 46 H 8.400487 8.025015 4.774347 7.656940 4.295509 47 H 13.147519 11.272946 4.702310 11.668694 2.461121 48 H 10.446426 10.258338 6.322352 9.332875 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5913569485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3140. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3140. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1623 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000849 -0.000003219 -0.000001814 2 9 0.000000489 -0.000002433 0.000000013 3 9 -0.000000260 0.000001288 0.000000726 4 8 -0.000000385 0.000001399 0.000000781 5 7 -0.000000178 -0.000001109 0.000003182 6 7 0.000000048 -0.000000241 -0.000001625 7 7 -0.000000182 0.000000206 0.000003671 8 7 0.000000069 -0.000001355 0.000005617 9 7 -0.000000439 0.000002764 -0.000001256 10 6 0.000000103 0.000000021 0.000000121 11 6 0.000000025 -0.000000486 -0.000001629 12 6 0.000000350 -0.000001434 0.000001485 13 6 -0.000000153 0.000000379 0.000000450 14 6 -0.000000054 0.000000974 -0.000002804 15 6 0.000000568 -0.000000936 -0.000001815 16 6 0.000000168 -0.000000863 0.000000064 17 6 -0.000000534 0.000001939 0.000000671 18 6 0.000000122 -0.000001126 -0.000001788 19 6 0.000000110 -0.000000604 0.000000321 20 6 -0.000000433 0.000002282 0.000000855 21 6 0.000000012 -0.000001864 0.000003998 22 6 0.000000705 -0.000002803 -0.000001764 23 6 -0.000000349 0.000000963 0.000000572 24 6 0.000000332 -0.000000309 -0.000001565 25 6 -0.000000350 0.000000071 0.000005334 26 6 0.000000433 -0.000001111 -0.000001943 27 6 -0.000000287 0.000001299 -0.000001295 28 6 0.000000134 -0.000000319 -0.000001925 29 6 -0.000000231 0.000002074 -0.000000950 30 6 0.000000011 0.000001358 -0.000001607 31 6 -0.000000662 0.000002009 -0.000001168 32 1 0.000000431 -0.000001421 -0.000001900 33 1 0.000000216 -0.000001403 0.000001621 34 1 0.000000458 -0.000002617 0.000001067 35 1 -0.000000289 0.000002015 -0.000002358 36 1 -0.000000105 0.000001476 -0.000002636 37 1 0.000000113 0.000000677 -0.000004008 38 1 -0.000000446 0.000001536 0.000001887 39 1 -0.000000650 0.000002882 0.000000895 40 1 0.000000338 -0.000001595 0.000000152 41 1 -0.000000827 0.000003471 0.000001067 42 1 0.000000494 -0.000003105 0.000003395 43 1 0.000000917 -0.000003730 -0.000002141 44 1 -0.000000586 0.000001033 0.000006230 45 1 0.000000646 -0.000002299 -0.000002552 46 1 -0.000000389 0.000001897 -0.000000772 47 1 0.000000351 -0.000000945 -0.000002266 48 1 -0.000000704 0.000003314 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000087 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= -2.86D-11 DEPred=-2.21D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00073 0.00270 0.00436 0.00448 0.00580 Eigenvalues --- 0.00852 0.00943 0.01333 0.01508 0.01521 Eigenvalues --- 0.01620 0.01844 0.01971 0.02085 0.02106 Eigenvalues --- 0.02148 0.02153 0.02186 0.02192 0.02200 Eigenvalues --- 0.02203 0.02213 0.02224 0.02239 0.02269 Eigenvalues --- 0.02277 0.02288 0.02310 0.02314 0.02481 Eigenvalues --- 0.02506 0.02810 0.02921 0.03019 0.04099 Eigenvalues --- 0.04885 0.05138 0.05290 0.05637 0.05700 Eigenvalues --- 0.05733 0.05833 0.06735 0.07115 0.07281 Eigenvalues --- 0.07793 0.08477 0.08779 0.09239 0.12217 Eigenvalues --- 0.14120 0.15068 0.15244 0.15952 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16012 Eigenvalues --- 0.16025 0.16044 0.16103 0.16343 0.17293 Eigenvalues --- 0.17661 0.20306 0.20385 0.21065 0.22045 Eigenvalues --- 0.22472 0.22769 0.23071 0.23725 0.24095 Eigenvalues --- 0.24260 0.24502 0.24920 0.25005 0.25236 Eigenvalues --- 0.25488 0.25974 0.26686 0.26937 0.28041 Eigenvalues --- 0.28579 0.29257 0.29864 0.30936 0.31667 Eigenvalues --- 0.32564 0.33715 0.34116 0.34284 0.34561 Eigenvalues --- 0.34578 0.34680 0.34975 0.34996 0.35245 Eigenvalues --- 0.35454 0.35478 0.35547 0.35620 0.35686 Eigenvalues --- 0.35703 0.35884 0.35928 0.36289 0.36593 Eigenvalues --- 0.37163 0.39843 0.40869 0.42164 0.42683 Eigenvalues --- 0.42958 0.43494 0.44436 0.45959 0.46131 Eigenvalues --- 0.46588 0.46850 0.47299 0.47541 0.47692 Eigenvalues --- 0.48214 0.49389 0.50331 0.51019 0.52445 Eigenvalues --- 0.52911 0.53363 0.55361 0.56585 0.60545 Eigenvalues --- 0.63464 0.65958 1.30308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.46386714D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14797 0.85203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 0.00000 3.29657 R2 3.24129 -0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87571 0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 -0.00001 0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 -0.00001 0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 -0.00001 0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00001 -0.00001 0.00000 3.02898 D9 0.01396 0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00001 -0.00001 0.00000 -1.01976 D11 1.05770 0.00000 0.00001 -0.00001 0.00000 1.05770 D12 3.12696 -0.00000 0.00001 -0.00001 0.00000 3.12696 D13 1.96669 0.00000 0.00002 -0.00002 0.00001 1.96670 D14 -2.23903 0.00000 0.00002 -0.00002 0.00001 -2.23902 D15 -0.16977 0.00000 0.00002 -0.00001 0.00001 -0.16976 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 -0.00001 0.00001 -0.00000 -3.01910 D19 0.12976 -0.00000 -0.00001 0.00001 -0.00001 0.12976 D20 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92971 -0.00000 0.00001 -0.00001 -0.00000 -0.92972 D31 1.22383 0.00000 0.00001 -0.00001 -0.00000 1.22382 D32 -3.00988 -0.00000 0.00001 -0.00001 -0.00000 -3.00989 D33 -2.99581 0.00000 0.00001 -0.00001 -0.00000 -2.99581 D34 -0.84227 0.00000 0.00001 -0.00001 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00001 -0.00001 -0.00000 1.20721 D36 1.16423 0.00000 0.00001 -0.00001 -0.00000 1.16423 D37 -2.96542 0.00000 0.00001 -0.00001 -0.00000 -2.96542 D38 -0.91594 -0.00000 0.00001 -0.00001 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 -0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00001 -0.00001 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95863 -0.00000 0.00001 -0.00001 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 -0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00001 -0.00000 0.00000 2.20573 D54 1.10591 -0.00000 -0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25644 -0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17299 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95745 -0.00000 -0.00005 0.00000 -0.00005 -2.95750 D90 0.18420 -0.00000 -0.00005 0.00000 -0.00005 0.18416 D91 0.19223 -0.00000 -0.00005 0.00000 -0.00005 0.19219 D92 -2.94930 -0.00000 -0.00005 0.00000 -0.00005 -2.94934 D93 3.14106 0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.807753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549778 2.613155 2 9 0 -3.555807 -0.925774 1.739883 3 9 0 -6.938353 -0.987065 -1.492557 4 8 0 -0.783352 0.307713 -1.220968 5 7 0 -2.204885 2.004743 0.785061 6 7 0 1.569472 -1.036505 0.238547 7 7 0 -1.995507 2.742859 -0.324599 8 7 0 -3.831060 3.466075 0.764897 9 7 0 8.697604 0.778794 -1.731836 10 6 0 -1.506804 -0.179101 -0.116113 11 6 0 -0.867425 -1.537317 0.291546 12 6 0 -1.388671 0.834269 1.047755 13 6 0 -2.976216 -0.397396 -0.489825 14 6 0 -0.783728 -2.490947 -0.902946 15 6 0 0.499032 -1.348835 0.899827 16 6 0 -3.934696 -0.765126 0.452715 17 6 0 -3.419992 -0.236712 -1.803084 18 6 0 2.669533 -0.932283 1.066359 19 6 0 -5.270005 -0.969415 0.152025 20 6 0 -4.751631 -0.432634 -2.158580 21 6 0 -3.307937 2.438368 1.413200 22 6 0 2.416823 -1.173172 2.389460 23 6 0 -5.651477 -0.795726 -1.169780 24 6 0 3.974363 -0.574139 0.479067 25 6 0 -2.994499 3.608085 -0.292227 26 6 0 5.158470 -0.666095 1.222942 27 6 0 4.034980 -0.132623 -0.849038 28 6 0 6.375830 -0.316982 0.660366 29 6 0 5.247864 0.217501 -1.423047 30 6 0 6.421633 0.126966 -0.666852 31 6 0 7.682351 0.488007 -1.256636 32 1 0 -1.519061 -1.968851 1.058446 33 1 0 -0.344498 1.144788 1.133298 34 1 0 -1.720154 0.407367 1.994164 35 1 0 -0.125942 -2.073305 -1.665881 36 1 0 -1.773978 -2.651234 -1.335295 37 1 0 -0.383425 -3.454988 -0.582201 38 1 0 -1.027227 1.242326 -1.341110 39 1 0 -2.694797 0.040883 -2.558928 40 1 0 -5.980315 -1.250626 0.919218 41 1 0 -5.092955 -0.308917 -3.179132 42 1 0 -3.676129 1.985233 2.323181 43 1 0 3.096203 -1.142917 3.228375 44 1 0 -3.115927 4.364877 -1.053824 45 1 0 5.135627 -1.024023 2.246410 46 1 0 3.118269 -0.065542 -1.422783 47 1 0 7.289901 -0.391352 1.238473 48 1 0 5.291616 0.561342 -2.450351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741554 4.679107 0.000000 4 O 4.530786 4.239651 6.295574 0.000000 5 N 4.975750 3.365205 6.045177 2.987443 0.000000 6 N 2.561234 5.341793 8.682295 3.077806 4.877873 7 N 5.885710 4.489487 6.301443 2.864041 1.349073 8 N 7.045475 4.507183 5.880631 4.817409 2.186399 9 N 9.345099 12.849298 15.737174 9.506389 11.256198 10 C 3.802522 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818186 12 C 3.569932 2.876330 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137479 6.363073 2.816671 5.008021 15 C 1.744472 4.162498 7.821066 2.981012 4.309388 16 C 5.225810 1.351358 3.585428 3.726013 3.282510 17 C 6.219883 3.611906 3.610861 2.754474 3.633056 18 C 2.534955 6.261671 9.942963 4.323409 5.697824 19 C 6.537325 2.337023 2.342722 4.862739 4.317558 20 C 7.374198 4.107457 2.352176 4.144209 4.592574 21 C 5.820735 3.389044 5.775546 4.225170 1.341384 22 C 1.715217 6.012941 10.130350 5.046714 5.833818 23 C 7.481093 3.588160 1.340464 4.991878 4.852116 24 C 3.980968 7.643086 11.097080 5.128707 6.702789 25 C 7.009254 5.000042 6.173344 4.079729 2.086802 26 C 4.698244 8.733457 12.402019 6.498172 7.845006 27 C 4.972983 8.059258 11.025344 4.852684 6.795184 28 C 6.073532 10.008666 13.503761 7.428563 8.890143 29 C 6.290370 9.424214 12.245803 6.035274 7.975804 30 C 6.755828 10.317458 13.431756 7.228522 8.947118 31 C 8.189495 11.716402 14.696818 8.467697 10.209136 32 H 2.789255 2.387613 6.069616 3.304503 4.041601 33 H 3.266072 3.868808 7.410724 2.536898 2.078901 34 H 3.218259 2.282881 6.428940 3.350314 2.061191 35 H 4.400731 4.967900 6.900645 2.509857 5.192263 36 H 4.818383 3.950803 5.428163 3.122464 5.134171 37 H 3.891539 4.674719 7.063035 3.837432 5.915724 38 H 5.159536 4.537278 6.319377 0.973350 2.547305 39 H 6.419172 4.489492 4.494617 2.348395 3.908839 40 H 6.954875 2.580167 2.608440 5.832431 4.986913 41 H 8.326441 5.190380 2.590350 4.773606 5.422987 42 H 5.678570 2.971309 5.834082 4.872702 2.128557 43 H 2.451321 6.819969 11.090707 6.078809 6.631673 44 H 7.964981 5.999107 6.591412 4.682886 3.127576 45 H 4.423836 8.706735 12.639708 6.987885 8.074162 46 H 4.905135 7.435438 10.098995 3.924626 6.123449 47 H 6.774301 10.870437 14.500228 8.468468 9.802950 48 H 7.116546 9.901841 12.364751 6.203301 8.291491 6 7 8 9 10 6 N 0.000000 7 N 5.225878 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614984 10.962687 13.054600 0.000000 10 C 3.213161 2.969873 4.411989 10.375841 0.000000 11 C 2.488391 4.469017 5.834477 10.047299 1.555552 12 C 3.592384 2.427822 3.601621 10.462416 1.547728 13 C 4.647824 3.293977 4.151082 11.798479 1.531824 14 C 2.992651 5.403296 6.895943 10.063495 2.546875 15 C 1.296412 4.946100 6.476979 8.869557 2.534520 16 C 5.515014 4.082968 4.243967 12.912434 2.561572 17 C 5.450016 3.618413 4.524835 12.160282 2.551367 18 C 1.380677 6.099510 7.854561 6.862604 4.405373 19 C 6.840354 4.972976 4.703163 14.202087 3.854631 20 C 6.787284 4.587315 4.959243 13.510425 3.842506 21 C 6.102760 2.198893 1.322927 12.521120 3.526191 22 C 2.315838 6.493848 7.949708 7.761667 4.760349 23 C 7.360942 5.157716 5.021936 14.446147 4.320736 24 C 2.460718 6.876606 8.793728 5.387720 5.527521 25 C 6.533282 1.321987 1.355548 12.115389 4.072718 26 C 3.739939 8.074357 9.904357 4.831552 6.815872 27 C 2.842283 6.701508 8.799432 4.832192 5.590233 28 C 4.878188 8.967278 10.885911 3.509129 7.921986 29 C 4.226581 7.749222 9.887729 3.508719 6.891365 30 C 5.071181 8.820901 10.877375 2.595980 7.953434 31 C 6.475105 9.980681 12.062923 1.158064 9.283663 32 H 3.328745 4.933561 5.913537 10.941457 2.140781 33 H 3.036759 2.721235 4.204783 9.492237 2.159783 34 H 3.998574 3.302576 3.914425 11.070263 2.200621 35 H 2.752495 5.337578 7.093751 9.273283 2.810083 36 H 4.032740 5.492433 6.787036 11.026168 2.769337 37 H 3.215042 6.409249 7.848692 10.085220 3.494375 38 H 3.798847 2.054862 4.152325 9.743709 1.936767 39 H 5.212545 3.575179 4.906205 11.446196 2.725264 40 H 7.583433 5.776997 5.185593 15.052839 4.715122 41 H 7.523154 5.201526 5.603418 13.908893 4.717988 42 H 6.402573 3.226334 2.155260 13.077001 3.916691 43 H 3.358764 7.324506 8.677471 7.724789 5.770807 44 H 7.266232 2.101917 2.151048 12.364434 4.910837 45 H 4.092570 8.464784 10.136929 5.635981 7.100514 46 H 2.470133 5.936652 8.096384 5.651319 4.807451 47 H 5.842891 9.923975 11.780483 3.489069 8.902919 48 H 4.861856 7.898101 10.099431 3.487736 7.226025 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839905 4.494282 17 C 3.548894 3.660676 1.395495 3.583533 4.888895 18 C 3.671031 4.426066 5.880671 4.269966 2.216375 19 C 4.441249 4.372684 2.449622 4.853319 5.829662 20 C 4.723399 4.816132 2.436818 4.643008 6.145140 21 C 4.797945 2.527898 3.431195 6.002858 5.394392 22 C 3.914093 4.506858 6.162546 4.777027 2.434703 23 C 5.056935 5.074038 2.788912 5.161391 6.512908 24 C 4.940221 5.573971 7.020010 5.312584 3.585404 25 C 5.598249 3.473945 4.010393 6.516032 6.180356 26 C 6.159378 6.719139 8.317385 6.569567 4.720264 27 C 5.225674 5.826550 7.025383 5.365123 4.128030 28 C 7.354590 7.858939 9.422854 7.643909 5.971500 29 C 6.589079 7.108365 8.299668 6.632216 5.513669 30 C 7.537820 8.027516 9.414131 7.669840 6.301561 31 C 8.921741 9.365551 10.722732 8.981857 7.721683 32 H 1.094982 2.806171 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642765 34 H 2.721736 1.089870 2.897505 4.203613 3.034238 35 H 2.160695 4.172803 3.509394 1.090494 2.738304 36 H 2.170084 4.239825 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227619 2.450271 2.685504 3.766777 3.750385 39 H 3.735667 3.917089 2.133652 3.578355 4.908651 40 H 5.159246 5.044453 3.426079 5.644749 6.480121 41 H 5.604434 5.735431 3.423563 5.339636 6.999261 42 H 4.942137 2.860751 3.752306 6.229772 5.529369 43 H 4.948823 5.364555 7.159265 5.825707 3.494256 44 H 6.457684 4.457045 4.797589 7.243220 7.037840 45 H 6.334160 6.888867 8.583801 6.863605 4.839090 46 H 4.581572 5.217827 6.174406 4.623678 3.728506 47 H 8.291675 8.766763 10.410582 8.612634 6.866393 48 H 7.060889 7.545692 8.551017 6.972857 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767557 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402607 4.184865 6.871079 4.129560 4.804635 22 C 6.652764 7.247260 1.368387 8.008430 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911409 7.745873 1.475047 9.258593 9.117027 25 C 4.534742 4.152854 7.385252 5.131159 4.785206 26 C 9.126266 9.106657 2.508024 10.487705 10.473743 27 C 8.100022 7.516491 2.484482 9.396015 8.888725 28 C 10.322350 10.101146 3.778898 11.675169 11.479557 29 C 9.423558 8.688064 3.763899 10.701177 10.047566 30 C 10.454799 9.913671 4.266649 11.771450 11.286285 31 C 11.808810 11.139382 5.704549 13.109994 12.500599 32 H 2.766072 3.847362 4.314957 3.986233 4.812351 33 H 4.123164 4.470966 3.661023 5.449162 5.722546 34 H 2.941939 4.209914 4.682395 4.229710 5.209677 35 H 4.550427 3.773945 4.072069 5.566394 4.932702 36 H 3.379805 2.959409 5.335497 4.154857 3.803472 37 H 4.573613 4.590054 4.289795 5.531349 5.540832 38 H 3.962455 2.850666 4.918421 5.012227 4.164725 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336162 4.693475 7.096402 3.998038 5.204706 43 H 7.568391 8.282365 2.213758 8.915574 9.545275 44 H 5.408972 4.672095 8.125677 5.877823 5.187689 45 H 9.249601 9.498256 2.735426 10.614453 10.840274 46 H 7.331522 6.551548 2.673655 8.582549 7.912741 47 H 11.258273 11.134486 4.655108 12.620054 12.511601 48 H 9.762794 8.771998 4.633949 10.984690 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838799 0.000000 23 C 4.756399 8.826557 0.000000 24 C 7.935975 2.536607 9.768552 0.000000 25 C 2.091641 7.702874 5.217584 8.164002 0.000000 26 C 9.019641 3.022337 11.072348 1.401398 9.329269 27 C 8.102231 3.766835 9.714424 1.400883 7.982262 28 C 10.096240 4.404154 12.175170 2.421992 10.203757 29 C 9.283225 4.948128 10.949265 2.422092 8.983950 30 C 10.214389 5.202875 12.118758 2.791739 10.045998 31 C 11.476862 6.616594 13.395764 4.229655 11.165129 32 H 4.769644 4.230353 4.839222 5.697246 5.924816 33 H 3.245560 3.817824 6.101950 4.694177 3.888760 34 H 2.642639 4.446227 5.187801 5.973809 4.134748 35 H 6.321473 4.870490 5.692966 4.864237 6.511047 36 H 5.984255 5.798386 4.301779 6.375709 6.461945 37 H 6.875030 4.677482 5.930371 5.330657 7.535834 38 H 3.770726 5.622567 5.056353 5.623922 3.250712 39 H 4.679923 7.217280 3.372181 7.354275 4.237061 40 H 4.581954 8.525230 2.163095 9.987342 5.830075 41 H 5.641221 9.388978 2.141594 9.781054 5.299117 42 H 1.081186 6.863234 4.882265 8.275336 3.152559 43 H 7.558668 1.079931 9.797255 2.941661 8.489011 44 H 3.136003 8.552048 5.751025 8.775868 1.080514 45 H 9.163851 2.726647 11.317424 2.162044 9.695362 46 H 7.457110 4.031385 8.803728 2.146765 7.220777 47 H 10.970506 5.067831 13.169756 3.406303 11.140351 48 H 9.612625 5.890394 11.101026 3.406752 9.088446 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531880 8.391885 33 H 5.793962 4.974059 6.893711 6.218462 7.075100 34 H 7.004468 6.441813 8.237030 7.763160 8.570200 35 H 6.184703 4.663341 7.125246 5.846755 6.979254 36 H 7.651418 6.350106 8.709235 7.585750 8.679474 37 H 6.461352 5.534584 7.555037 6.775368 7.690669 38 H 6.962707 5.268639 7.825766 6.358754 7.562022 39 H 8.745065 6.945771 9.631625 8.025415 9.311105 40 H 11.158247 10.231461 12.394073 11.563460 12.578621 41 H 11.162327 9.422293 12.094414 10.502070 11.793527 42 H 9.289253 8.602877 10.445432 9.838534 10.693843 43 H 2.915830 4.304334 4.246504 5.302462 5.276731 44 H 9.947864 8.450143 10.721554 9.342915 10.443884 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400801 3.328656 0.000000 34 H 9.948934 2.561721 1.782501 0.000000 35 H 8.227833 3.061641 4.270748 4.700125 0.000000 36 H 9.964095 2.502124 4.748384 4.521419 1.777446 37 H 9.003267 2.487970 4.909419 4.831385 1.774742 38 H 8.742590 4.038741 2.568721 3.507330 3.451261 39 H 10.468099 4.301950 4.513872 4.670641 3.444755 40 H 13.943659 4.520843 6.127501 4.696108 6.452381 41 H 12.943706 5.786636 6.577092 6.217060 5.483996 42 H 12.002993 4.678384 3.636198 2.534513 6.707323 43 H 6.618760 5.166374 4.632642 5.208065 5.933091 44 H 11.474932 6.864967 4.778420 5.186551 7.124943 45 H 4.587305 6.825601 5.997878 7.008155 6.640114 46 H 4.600529 5.593202 4.470929 5.942180 3.822971 47 H 2.674482 8.950907 7.788122 9.076900 8.139961 48 H 2.673190 8.068386 6.704381 8.303152 6.075087 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801582 0.000000 39 H 3.097205 4.633681 2.389003 0.000000 40 H 4.973711 6.199891 5.988070 4.955817 0.000000 41 H 4.461142 6.230689 4.723856 2.501634 4.297755 42 H 6.204793 6.991363 4.582099 5.345886 4.213214 43 H 6.842570 5.654553 6.600928 8.272239 9.366268 44 H 7.148837 8.296945 3.767695 4.597784 6.605414 45 H 7.951042 6.661124 7.482474 9.248829 11.197185 46 H 5.534215 4.945380 4.347681 5.924010 9.469616 47 H 9.689441 8.460535 8.859897 10.691178 13.301839 48 H 7.841340 7.199096 6.451506 8.004090 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127476 0.000000 43 H 10.431395 7.514598 0.000000 44 H 5.501810 4.169017 9.341498 0.000000 45 H 11.600507 9.311743 2.266637 10.393264 0.000000 46 H 8.400487 8.025072 4.774358 7.657020 4.295509 47 H 13.147515 11.272913 4.702304 11.668659 2.461119 48 H 10.446424 10.258388 6.322362 9.332950 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909677151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000764 -0.000003183 -0.000001977 2 9 0.000000464 -0.000002403 -0.000000147 3 9 -0.000000315 0.000001281 0.000000715 4 8 -0.000000394 0.000001387 0.000000703 5 7 0.000000137 -0.000001192 0.000003036 6 7 0.000000262 -0.000000240 -0.000001561 7 7 -0.000000254 0.000000150 0.000004032 8 7 -0.000000090 -0.000001132 0.000005221 9 7 -0.000000373 0.000002787 -0.000001284 10 6 0.000000050 -0.000000043 0.000000355 11 6 0.000000152 -0.000000474 -0.000001525 12 6 0.000000195 -0.000001290 0.000001482 13 6 -0.000000170 0.000000363 0.000000394 14 6 -0.000000058 0.000000985 -0.000002754 15 6 0.000000224 -0.000001040 -0.000001664 16 6 0.000000208 -0.000000891 0.000000250 17 6 -0.000000484 0.000001954 0.000000714 18 6 0.000000361 -0.000001102 -0.000001717 19 6 0.000000144 -0.000000599 0.000000302 20 6 -0.000000518 0.000002270 0.000000853 21 6 0.000000242 -0.000002027 0.000003927 22 6 0.000000783 -0.000002738 -0.000002007 23 6 -0.000000258 0.000000971 0.000000587 24 6 0.000000043 -0.000000313 -0.000001682 25 6 -0.000000464 0.000000123 0.000005431 26 6 0.000000376 -0.000001152 -0.000002028 27 6 -0.000000243 0.000001303 -0.000001080 28 6 0.000000297 -0.000000318 -0.000002037 29 6 -0.000000332 0.000002125 -0.000000929 30 6 -0.000000051 0.000001303 -0.000001452 31 6 -0.000000659 0.000002003 -0.000001186 32 1 0.000000458 -0.000001411 -0.000001964 33 1 0.000000177 -0.000001427 0.000001602 34 1 0.000000488 -0.000002605 0.000001025 35 1 -0.000000266 0.000002021 -0.000002404 36 1 -0.000000136 0.000001471 -0.000002660 37 1 0.000000117 0.000000666 -0.000004010 38 1 -0.000000416 0.000001581 0.000001871 39 1 -0.000000656 0.000002879 0.000000868 40 1 0.000000335 -0.000001595 0.000000144 41 1 -0.000000821 0.000003474 0.000001061 42 1 0.000000426 -0.000003159 0.000003529 43 1 0.000000928 -0.000003723 -0.000002120 44 1 -0.000000584 0.000001016 0.000006244 45 1 0.000000654 -0.000002397 -0.000002508 46 1 -0.000000374 0.000001965 -0.000000765 47 1 0.000000324 -0.000001005 -0.000002309 48 1 -0.000000696 0.000003379 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000041 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= 3.77D-11 DEPred=-4.81D-11 R=-7.85D-01 Trust test=-7.85D-01 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00111 0.00265 0.00322 0.00458 0.00587 Eigenvalues --- 0.00852 0.00936 0.01282 0.01504 0.01515 Eigenvalues --- 0.01635 0.01843 0.01976 0.02085 0.02106 Eigenvalues --- 0.02148 0.02153 0.02187 0.02190 0.02200 Eigenvalues --- 0.02203 0.02213 0.02223 0.02238 0.02269 Eigenvalues --- 0.02276 0.02288 0.02310 0.02310 0.02483 Eigenvalues --- 0.02505 0.02800 0.02919 0.03014 0.04099 Eigenvalues --- 0.04886 0.05154 0.05286 0.05635 0.05699 Eigenvalues --- 0.05727 0.05845 0.06711 0.07081 0.07203 Eigenvalues --- 0.07775 0.08443 0.08792 0.09234 0.12246 Eigenvalues --- 0.13947 0.15013 0.15271 0.15951 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16011 Eigenvalues --- 0.16030 0.16047 0.16104 0.16334 0.17294 Eigenvalues --- 0.17545 0.20143 0.20372 0.21145 0.22047 Eigenvalues --- 0.22472 0.22764 0.23077 0.23738 0.24058 Eigenvalues --- 0.24258 0.24488 0.24914 0.25005 0.25273 Eigenvalues --- 0.25456 0.25978 0.26691 0.26874 0.27985 Eigenvalues --- 0.28468 0.29262 0.29902 0.30846 0.31641 Eigenvalues --- 0.32497 0.33718 0.34094 0.34264 0.34557 Eigenvalues --- 0.34577 0.34654 0.34980 0.35022 0.35213 Eigenvalues --- 0.35446 0.35479 0.35533 0.35617 0.35666 Eigenvalues --- 0.35697 0.35880 0.35934 0.36279 0.36576 Eigenvalues --- 0.37070 0.39776 0.40720 0.42149 0.42614 Eigenvalues --- 0.42933 0.43472 0.44469 0.45872 0.46130 Eigenvalues --- 0.46564 0.46836 0.47277 0.47551 0.47690 Eigenvalues --- 0.48170 0.49360 0.50070 0.50898 0.52402 Eigenvalues --- 0.52912 0.53357 0.55350 0.56566 0.60478 Eigenvalues --- 0.63525 0.65879 1.30253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.41841529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73201 0.26799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 -0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 -0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 0.00000 -0.00000 -0.00000 -0.00000 2.09396 A78 2.08709 0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90087 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 0.00000 -0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 0.00000 0.00000 -1.01976 D11 1.05770 -0.00000 -0.00000 0.00000 0.00000 1.05770 D12 3.12696 0.00000 -0.00000 0.00000 0.00000 3.12696 D13 1.96670 -0.00000 -0.00000 0.00001 0.00000 1.96670 D14 -2.23902 -0.00000 -0.00000 0.00001 0.00000 -2.23902 D15 -0.16976 0.00000 -0.00000 0.00001 0.00000 -0.16976 D16 -0.01977 0.00000 -0.00000 0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01910 0.00000 0.00000 -0.00000 -0.00000 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00000 -0.00000 0.12975 D20 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00989 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 -0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 -0.00000 0.00000 0.00000 1.18182 D51 -1.95863 0.00000 -0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 0.00000 2.20573 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 0.00000 -2.25644 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00001 0.00000 0.00001 -2.95748 D90 0.18416 0.00000 0.00001 0.00000 0.00001 0.18417 D91 0.19219 0.00000 0.00001 0.00000 0.00001 0.19220 D92 -2.94934 0.00000 0.00001 0.00000 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 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=-5.508303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549777 2.613156 2 9 0 -3.555807 -0.925772 1.739885 3 9 0 -6.938354 -0.987069 -1.492555 4 8 0 -0.783353 0.307711 -1.220970 5 7 0 -2.204885 2.004744 0.785056 6 7 0 1.569472 -1.036505 0.238548 7 7 0 -1.995507 2.742858 -0.324605 8 7 0 -3.831056 3.466080 0.764893 9 7 0 8.697603 0.778796 -1.731835 10 6 0 -1.506805 -0.179102 -0.116114 11 6 0 -0.867425 -1.537317 0.291547 12 6 0 -1.388671 0.834270 1.047753 13 6 0 -2.976217 -0.397397 -0.489824 14 6 0 -0.783727 -2.490948 -0.902944 15 6 0 0.499032 -1.348834 0.899829 16 6 0 -3.934697 -0.765126 0.452716 17 6 0 -3.419993 -0.236716 -1.803084 18 6 0 2.669532 -0.932282 1.066360 19 6 0 -5.270006 -0.969416 0.152027 20 6 0 -4.751632 -0.432639 -2.158579 21 6 0 -3.307934 2.438373 1.413197 22 6 0 2.416823 -1.173171 2.389461 23 6 0 -5.651478 -0.795730 -1.169778 24 6 0 3.974363 -0.574138 0.479068 25 6 0 -2.994496 3.608087 -0.292232 26 6 0 5.158472 -0.666108 1.222939 27 6 0 4.034977 -0.132608 -0.849033 28 6 0 6.375832 -0.316995 0.660362 29 6 0 5.247861 0.217516 -1.423041 30 6 0 6.421633 0.126968 -0.666851 31 6 0 7.682350 0.488009 -1.256634 32 1 0 -1.519061 -1.968851 1.058447 33 1 0 -0.344499 1.144789 1.133295 34 1 0 -1.720155 0.407369 1.994162 35 1 0 -0.125941 -2.073307 -1.665879 36 1 0 -1.773977 -2.651237 -1.335293 37 1 0 -0.383424 -3.454989 -0.582198 38 1 0 -1.027228 1.242324 -1.341113 39 1 0 -2.694799 0.040877 -2.558928 40 1 0 -5.980316 -1.250625 0.919221 41 1 0 -5.092956 -0.308924 -3.179131 42 1 0 -3.676126 1.985240 2.323180 43 1 0 3.096203 -1.142915 3.228375 44 1 0 -3.115924 4.364878 -1.053830 45 1 0 5.135630 -1.024049 2.246402 46 1 0 3.118265 -0.065517 -1.422774 47 1 0 7.289904 -0.391376 1.238465 48 1 0 5.291612 0.561369 -2.450341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741554 4.679107 0.000000 4 O 4.530787 4.239651 6.295574 0.000000 5 N 4.975751 3.365206 6.045178 2.987443 0.000000 6 N 2.561234 5.341794 8.682296 3.077807 4.877872 7 N 5.885711 4.489488 6.301444 2.864041 1.349073 8 N 7.045477 4.507187 5.880639 4.817411 2.186399 9 N 9.345099 12.849298 15.737175 9.506389 11.256196 10 C 3.802523 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114333 6.351533 2.387238 3.818187 12 C 3.569934 2.876330 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137481 6.363075 2.816670 5.008022 15 C 1.744472 4.162499 7.821066 2.981013 4.309388 16 C 5.225810 1.351358 3.585428 3.726013 3.282511 17 C 6.219883 3.611906 3.610861 2.754474 3.633056 18 C 2.534955 6.261671 9.942963 4.323410 5.697824 19 C 6.537326 2.337022 2.342722 4.862739 4.317560 20 C 7.374198 4.107457 2.352176 4.144209 4.592575 21 C 5.820736 3.389047 5.775551 4.225171 1.341384 22 C 1.715217 6.012941 10.130350 5.046716 5.833819 23 C 7.481093 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643086 11.097080 5.128708 6.702788 25 C 7.009256 5.000044 6.173349 4.079729 2.086802 26 C 4.698244 8.733459 12.402020 6.498176 7.845012 27 C 4.972982 8.059257 11.025345 4.852682 6.795175 28 C 6.073532 10.008668 13.503762 7.428566 8.890147 29 C 6.290370 9.424213 12.245803 6.035272 7.975795 30 C 6.755828 10.317458 13.431757 7.228522 8.947116 31 C 8.189494 11.716402 14.696819 8.467698 10.209133 32 H 2.789255 2.387615 6.069616 3.304503 4.041603 33 H 3.266073 3.868808 7.410724 2.536899 2.078901 34 H 3.218261 2.282880 6.428939 3.350314 2.061191 35 H 4.400731 4.967902 6.900647 2.509856 5.192262 36 H 4.818383 3.950806 5.428165 3.122463 5.134172 37 H 3.891538 4.674722 7.063037 3.837432 5.915724 38 H 5.159537 4.537279 6.319378 0.973350 2.547304 39 H 6.419172 4.489492 4.494617 2.348395 3.908839 40 H 6.954875 2.580167 2.608440 5.832431 4.986914 41 H 8.326441 5.190380 2.590350 4.773606 5.422988 42 H 5.678571 2.971313 5.834087 4.872704 2.128557 43 H 2.451321 6.819970 11.090707 6.078811 6.631674 44 H 7.964982 5.999110 6.591418 4.682887 3.127576 45 H 4.423837 8.706738 12.639709 6.987890 8.074173 46 H 4.905134 7.435434 10.098995 3.924620 6.123432 47 H 6.774302 10.870439 14.500229 8.468472 9.802958 48 H 7.116546 9.901838 12.364751 6.203297 8.291477 6 7 8 9 10 6 N 0.000000 7 N 5.225878 0.000000 8 N 7.050958 2.253730 0.000000 9 N 7.614984 10.962684 13.054595 0.000000 10 C 3.213161 2.969873 4.411992 10.375841 0.000000 11 C 2.488391 4.469017 5.834480 10.047299 1.555552 12 C 3.592384 2.427822 3.601622 10.462414 1.547728 13 C 4.647825 3.293978 4.151087 11.798479 1.531824 14 C 2.992650 5.403296 6.895947 10.063494 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515015 4.082969 4.243973 12.912434 2.561572 17 C 5.450017 3.618414 4.524840 12.160283 2.551367 18 C 1.380677 6.099510 7.854560 6.862604 4.405373 19 C 6.840354 4.972977 4.703170 14.202088 3.854631 20 C 6.787285 4.587316 4.959250 13.510426 3.842506 21 C 6.102759 2.198893 1.322927 12.521116 3.526193 22 C 2.315838 6.493850 7.949708 7.761666 4.760350 23 C 7.360943 5.157717 5.021943 14.446148 4.320736 24 C 2.460718 6.876605 8.793726 5.387719 5.527521 25 C 6.533281 1.321987 1.355548 12.115384 4.072719 26 C 3.739938 8.074363 9.904362 4.831552 6.815874 27 C 2.842284 6.701497 8.799420 4.832192 5.590231 28 C 4.878188 8.967283 10.885915 3.509129 7.921988 29 C 4.226582 7.749212 9.887717 3.508719 6.891362 30 C 5.071181 8.820898 10.877370 2.595980 7.953434 31 C 6.475105 9.980678 12.062918 1.158064 9.283662 32 H 3.328745 4.933561 5.913541 10.941457 2.140781 33 H 3.036758 2.721236 4.204782 9.492235 2.159784 34 H 3.998575 3.302576 3.914425 11.070262 2.200621 35 H 2.752494 5.337577 7.093753 9.273283 2.810083 36 H 4.032740 5.492433 6.787041 11.026167 2.769337 37 H 3.215041 6.409249 7.848696 10.085220 3.494375 38 H 3.798847 2.054862 4.152326 9.743709 1.936768 39 H 5.212545 3.575180 4.906209 11.446197 2.725264 40 H 7.583433 5.776999 5.185600 15.052839 4.715123 41 H 7.523155 5.201527 5.603425 13.908894 4.717988 42 H 6.402573 3.226334 2.155260 13.076997 3.916693 43 H 3.358764 7.324507 8.677470 7.724788 5.770808 44 H 7.266231 2.101917 2.151048 12.364428 4.910838 45 H 4.092568 8.464796 10.136941 5.635981 7.100518 46 H 2.470135 5.936632 8.096365 5.651319 4.807445 47 H 5.842890 9.923984 11.780491 3.489069 8.902922 48 H 4.861857 7.898085 10.099413 3.487736 7.226021 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839907 4.494282 17 C 3.548894 3.660676 1.395495 3.583533 4.888895 18 C 3.671031 4.426067 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853321 5.829662 20 C 4.723399 4.816132 2.436818 4.643008 6.145140 21 C 4.797947 2.527898 3.431198 6.002861 5.394393 22 C 3.914093 4.506859 6.162547 4.777027 2.434704 23 C 5.056935 5.074038 2.788912 5.161392 6.512908 24 C 4.940221 5.573971 7.020011 5.312583 3.585404 25 C 5.598251 3.473945 4.010396 6.516034 6.180357 26 C 6.159377 6.719144 8.317387 6.569562 4.720264 27 C 5.225675 5.826544 7.025382 5.365127 4.128030 28 C 7.354589 7.858943 9.422856 7.643905 5.971500 29 C 6.589080 7.108359 8.299667 6.632220 5.513670 30 C 7.537820 8.027515 9.414132 7.669840 6.301561 31 C 8.921741 9.365549 10.722732 8.981856 7.721682 32 H 1.094982 2.806172 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642764 34 H 2.721737 1.089870 2.897504 4.203613 3.034239 35 H 2.160695 4.172803 3.509395 1.090494 2.738304 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722319 38 H 3.227619 2.450271 2.685505 3.766776 3.750385 39 H 3.735666 3.917089 2.133652 3.578354 4.908650 40 H 5.159246 5.044453 3.426079 5.644751 6.480121 41 H 5.604434 5.735431 3.423563 5.339636 6.999261 42 H 4.942140 2.860751 3.752309 6.229776 5.529369 43 H 4.948824 5.364557 7.159266 5.825706 3.494257 44 H 6.457685 4.457045 4.797592 7.243222 7.037840 45 H 6.334158 6.888876 8.583804 6.863597 4.839089 46 H 4.581573 5.217814 6.174403 4.623687 3.728507 47 H 8.291673 8.766769 10.410584 8.612628 6.866392 48 H 7.060890 7.545682 8.551015 6.972863 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767558 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402611 4.184868 6.871078 4.129565 4.804639 22 C 6.652765 7.247261 1.368387 8.008430 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745874 1.475047 9.258594 9.117027 25 C 4.534745 4.152858 7.385251 5.131164 4.785211 26 C 9.126267 9.106659 2.508024 10.487707 10.473745 27 C 8.100021 7.516491 2.484482 9.396014 8.888725 28 C 10.322351 10.101148 3.778898 11.675170 11.479558 29 C 9.423557 8.688064 3.763899 10.701177 10.047566 30 C 10.454799 9.913672 4.266649 11.771450 11.286286 31 C 11.808810 11.139383 5.704548 13.109994 12.500600 32 H 2.766072 3.847361 4.314957 3.986233 4.812351 33 H 4.123164 4.470966 3.661023 5.449162 5.722546 34 H 2.941938 4.209913 4.682396 4.229709 5.209676 35 H 4.550429 3.773946 4.072068 5.566396 4.932704 36 H 3.379807 2.959410 5.335496 4.154860 3.803473 37 H 4.573614 4.590054 4.289794 5.531351 5.540832 38 H 3.962456 2.850667 4.918422 5.012228 4.164725 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336167 4.693479 7.096401 3.998043 5.204711 43 H 7.568392 8.282366 2.213758 8.915575 9.545275 44 H 5.408975 4.672099 8.125676 5.877828 5.187695 45 H 9.249604 9.498258 2.735426 10.614455 10.840275 46 H 7.331520 6.551546 2.673655 8.582547 7.912741 47 H 11.258275 11.134488 4.655109 12.620056 12.511603 48 H 9.762791 8.771997 4.633949 10.984689 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838800 0.000000 23 C 4.756404 8.826558 0.000000 24 C 7.935973 2.536607 9.768553 0.000000 25 C 2.091640 7.702874 5.217589 8.164000 0.000000 26 C 9.019647 3.022338 11.072349 1.401398 9.329275 27 C 8.102220 3.766834 9.714424 1.400883 7.982250 28 C 10.096244 4.404154 12.175171 2.421992 10.203761 29 C 9.283215 4.948127 10.949265 2.422092 8.983938 30 C 10.214385 5.202875 12.118759 2.791739 10.045995 31 C 11.476858 6.616593 13.395764 4.229655 11.165124 32 H 4.769647 4.230353 4.839222 5.697246 5.924818 33 H 3.245559 3.817825 6.101950 4.694176 3.888759 34 H 2.642639 4.446229 5.187800 5.973809 4.134748 35 H 6.321475 4.870490 5.692968 4.864236 6.511048 36 H 5.984259 5.798385 4.301781 6.375708 6.461948 37 H 6.875033 4.677481 5.930372 5.330656 7.535836 38 H 3.770727 5.622569 5.056354 5.623922 3.250713 39 H 4.679926 7.217280 3.372181 7.354276 4.237065 40 H 4.581959 8.525230 2.163095 9.987342 5.830079 41 H 5.641225 9.388979 2.141594 9.781055 5.299122 42 H 1.081186 6.863234 4.882270 8.275334 3.152559 43 H 7.558668 1.079931 9.797256 2.941660 8.489011 44 H 3.136003 8.552048 5.751031 8.775866 1.080514 45 H 9.163862 2.726649 11.317426 2.162043 9.695375 46 H 7.457092 4.031383 8.803727 2.146765 7.220757 47 H 10.970514 5.067832 13.169758 3.406303 11.140360 48 H 9.612609 5.890392 11.101026 3.406751 9.088427 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805413 6.152854 8.075670 7.531880 8.391885 33 H 5.793968 4.974050 6.893716 6.218455 7.075099 34 H 7.004473 6.441807 8.237034 7.763155 8.570200 35 H 6.184698 4.663345 7.125242 5.846759 6.979254 36 H 7.651414 6.350110 8.709231 7.585754 8.679473 37 H 6.461345 5.534590 7.555031 6.775373 7.690668 38 H 6.962711 5.268633 7.825769 6.358748 7.562021 39 H 8.745067 6.945770 9.631627 8.025415 9.311106 40 H 11.158248 10.231461 12.394074 11.563459 12.578622 41 H 11.162328 9.422294 12.094415 10.502071 11.793529 42 H 9.289257 8.602868 10.445435 9.838525 10.693839 43 H 2.915832 4.304332 4.246505 5.302460 5.276730 44 H 9.947870 8.450130 10.721558 9.342902 10.443879 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400799 3.328656 0.000000 34 H 9.948933 2.561722 1.782501 0.000000 35 H 8.227832 3.061641 4.270747 4.700125 0.000000 36 H 9.964094 2.502124 4.748384 4.521420 1.777446 37 H 9.003266 2.487970 4.909418 4.831386 1.774742 38 H 8.742589 4.038741 2.568721 3.507329 3.451260 39 H 10.468099 4.301949 4.513873 4.670640 3.444755 40 H 13.943659 4.520843 6.127501 4.696107 6.452384 41 H 12.943707 5.786635 6.577093 6.217059 5.483997 42 H 12.002989 4.678388 3.636197 2.534513 6.707325 43 H 6.618759 5.166374 4.632642 5.208067 5.933091 44 H 11.474927 6.864969 4.778419 5.186551 7.124944 45 H 4.587305 6.825599 5.997889 7.008164 6.640106 46 H 4.600529 5.593204 4.470912 5.942169 3.822982 47 H 2.674482 8.950905 7.788130 9.076906 8.139955 48 H 2.673190 8.068387 6.704369 8.303144 6.075094 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801581 0.000000 39 H 3.097203 4.633680 2.389004 0.000000 40 H 4.973714 6.199894 5.988070 4.955817 0.000000 41 H 4.461142 6.230689 4.723857 2.501634 4.297755 42 H 6.204798 6.991366 4.582099 5.345889 4.213219 43 H 6.842570 5.654552 6.600929 8.272239 9.366269 44 H 7.148840 8.296946 3.767695 4.597788 6.605418 45 H 7.951034 6.661111 7.482481 9.248831 11.197187 46 H 5.534224 4.945393 4.347669 5.924008 9.469614 47 H 9.689435 8.460526 8.859903 10.691180 13.301841 48 H 7.841346 7.199105 6.451497 8.004090 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127480 0.000000 43 H 10.431395 7.514597 0.000000 44 H 5.501816 4.169017 9.341498 0.000000 45 H 11.600508 9.311754 2.266641 10.393277 0.000000 46 H 8.400488 8.025056 4.774354 7.656998 4.295509 47 H 13.147516 11.272920 4.702306 11.668668 2.461120 48 H 10.446425 10.258374 6.322359 9.332930 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907433117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 242. 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 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000792 -0.000003145 -0.000001977 2 9 0.000000517 -0.000002422 -0.000000118 3 9 -0.000000330 0.000001281 0.000000710 4 8 -0.000000343 0.000001428 0.000000705 5 7 0.000000034 -0.000001140 0.000003067 6 7 0.000000140 -0.000000172 -0.000001569 7 7 -0.000000253 0.000000234 0.000004048 8 7 -0.000000123 -0.000001258 0.000005305 9 7 -0.000000529 0.000002740 -0.000001216 10 6 -0.000000040 0.000000004 0.000000303 11 6 0.000000186 -0.000000429 -0.000001534 12 6 0.000000202 -0.000001384 0.000001491 13 6 -0.000000131 0.000000357 0.000000401 14 6 -0.000000054 0.000001022 -0.000002737 15 6 0.000000323 -0.000001102 -0.000001677 16 6 0.000000210 -0.000000856 0.000000202 17 6 -0.000000443 0.000001928 0.000000735 18 6 0.000000377 -0.000001136 -0.000001735 19 6 0.000000120 -0.000000611 0.000000307 20 6 -0.000000529 0.000002268 0.000000813 21 6 0.000000244 -0.000002056 0.000003982 22 6 0.000000717 -0.000002759 -0.000001981 23 6 -0.000000247 0.000000971 0.000000615 24 6 0.000000145 -0.000000302 -0.000001649 25 6 -0.000000325 0.000000104 0.000005271 26 6 0.000000340 -0.000001112 -0.000002051 27 6 -0.000000231 0.000001281 -0.000001086 28 6 0.000000183 -0.000000358 -0.000001836 29 6 -0.000000489 0.000002084 -0.000001058 30 6 -0.000000236 0.000001257 -0.000001389 31 6 -0.000000196 0.000002137 -0.000001387 32 1 0.000000422 -0.000001425 -0.000001913 33 1 0.000000199 -0.000001432 0.000001591 34 1 0.000000498 -0.000002593 0.000001038 35 1 -0.000000279 0.000002003 -0.000002401 36 1 -0.000000147 0.000001474 -0.000002664 37 1 0.000000110 0.000000664 -0.000004015 38 1 -0.000000438 0.000001537 0.000001892 39 1 -0.000000680 0.000002902 0.000000860 40 1 0.000000332 -0.000001599 0.000000145 41 1 -0.000000814 0.000003483 0.000001058 42 1 0.000000439 -0.000003143 0.000003493 43 1 0.000000925 -0.000003731 -0.000002101 44 1 -0.000000606 0.000001036 0.000006247 45 1 0.000000665 -0.000002344 -0.000002494 46 1 -0.000000353 0.000001925 -0.000000797 47 1 0.000000365 -0.000000958 -0.000002274 48 1 -0.000000671 0.000003345 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000042 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= 5.91D-12 DEPred=-5.51D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00272 0.00360 0.00453 0.00601 Eigenvalues --- 0.00862 0.00943 0.01345 0.01507 0.01525 Eigenvalues --- 0.01621 0.01843 0.01975 0.02084 0.02106 Eigenvalues --- 0.02148 0.02153 0.02186 0.02192 0.02200 Eigenvalues --- 0.02202 0.02213 0.02224 0.02239 0.02270 Eigenvalues --- 0.02279 0.02289 0.02310 0.02317 0.02493 Eigenvalues --- 0.02510 0.02811 0.02903 0.03023 0.04100 Eigenvalues --- 0.04880 0.05162 0.05292 0.05636 0.05702 Eigenvalues --- 0.05739 0.05833 0.06725 0.07129 0.07346 Eigenvalues --- 0.07805 0.08489 0.08829 0.09245 0.12317 Eigenvalues --- 0.14283 0.15007 0.15269 0.15955 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16012 Eigenvalues --- 0.16030 0.16049 0.16103 0.16341 0.17288 Eigenvalues --- 0.17667 0.20276 0.20435 0.20933 0.22053 Eigenvalues --- 0.22492 0.22767 0.23088 0.23743 0.24086 Eigenvalues --- 0.24264 0.24474 0.24920 0.25005 0.25251 Eigenvalues --- 0.25467 0.25980 0.26696 0.26868 0.28022 Eigenvalues --- 0.28583 0.29267 0.29916 0.30976 0.31730 Eigenvalues --- 0.32604 0.33714 0.34106 0.34226 0.34564 Eigenvalues --- 0.34577 0.34622 0.34976 0.35037 0.35253 Eigenvalues --- 0.35453 0.35479 0.35556 0.35620 0.35680 Eigenvalues --- 0.35706 0.35878 0.35937 0.36277 0.36563 Eigenvalues --- 0.37183 0.40001 0.40874 0.42161 0.42709 Eigenvalues --- 0.43013 0.43483 0.44455 0.45976 0.46170 Eigenvalues --- 0.46598 0.46876 0.47303 0.47568 0.47710 Eigenvalues --- 0.48215 0.49396 0.50461 0.50938 0.52338 Eigenvalues --- 0.52914 0.53378 0.55354 0.56574 0.60559 Eigenvalues --- 0.63505 0.65870 1.30252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.91045201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34339 0.65661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 -0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90087 0.00000 -0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 -0.00000 -0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 -0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 -0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00000 -0.00001 -0.00001 1.96669 D14 -2.23902 -0.00000 -0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16976 -0.00000 -0.00000 -0.00001 -0.00001 -0.16976 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12975 -0.00000 0.00000 0.00000 0.00000 0.12976 D20 -0.00441 -0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00988 -0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25644 -0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 -0.00001 0.00000 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00001 0.00000 -0.00001 0.18417 D91 0.19220 -0.00000 -0.00001 0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 0.00000 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 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=-6.515876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549773 2.613158 2 9 0 -3.555808 -0.925778 1.739883 3 9 0 -6.938351 -0.987068 -1.492560 4 8 0 -0.783351 0.307715 -1.220964 5 7 0 -2.204889 2.004744 0.785061 6 7 0 1.569473 -1.036504 0.238549 7 7 0 -1.995506 2.742861 -0.324597 8 7 0 -3.831066 3.466072 0.764890 9 7 0 8.697605 0.778788 -1.731842 10 6 0 -1.506804 -0.179100 -0.116110 11 6 0 -0.867424 -1.537315 0.291550 12 6 0 -1.388674 0.834270 1.047758 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783727 -2.490945 -0.902942 15 6 0 0.499033 -1.348831 0.899830 16 6 0 -3.934696 -0.765129 0.452714 17 6 0 -3.419990 -0.236711 -1.803083 18 6 0 2.669534 -0.932281 1.066361 19 6 0 -5.270005 -0.969419 0.152023 20 6 0 -4.751629 -0.432633 -2.158581 21 6 0 -3.307944 2.438367 1.413195 22 6 0 2.416825 -1.173169 2.389461 23 6 0 -5.651476 -0.795728 -1.169782 24 6 0 3.974364 -0.574138 0.479067 25 6 0 -2.994500 3.608085 -0.292229 26 6 0 5.158473 -0.666103 1.222939 27 6 0 4.034979 -0.132615 -0.849036 28 6 0 6.375833 -0.316992 0.660361 29 6 0 5.247863 0.217506 -1.423046 30 6 0 6.421634 0.126963 -0.666855 31 6 0 7.682351 0.488002 -1.256639 32 1 0 -1.519060 -1.968849 1.058449 33 1 0 -0.344502 1.144790 1.133303 34 1 0 -1.720159 0.407368 1.994166 35 1 0 -0.125941 -2.073303 -1.665878 36 1 0 -1.773977 -2.651234 -1.335291 37 1 0 -0.383422 -3.454986 -0.582197 38 1 0 -1.027226 1.242329 -1.341106 39 1 0 -2.694795 0.040885 -2.558926 40 1 0 -5.980316 -1.250631 0.919215 41 1 0 -5.092952 -0.308915 -3.179132 42 1 0 -3.676141 1.985229 2.323174 43 1 0 3.096205 -1.142913 3.228376 44 1 0 -3.115926 4.364878 -1.053827 45 1 0 5.135631 -1.024037 2.246405 46 1 0 3.118267 -0.065529 -1.422778 47 1 0 7.289905 -0.391368 1.238465 48 1 0 5.291614 0.561353 -2.450348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445794 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530785 4.239651 6.295574 0.000000 5 N 4.975751 3.365208 6.045177 2.987443 0.000000 6 N 2.561234 5.341795 8.682295 3.077805 4.877875 7 N 5.885709 4.489491 6.301446 2.864041 1.349073 8 N 7.045478 4.507186 5.880626 4.817406 2.186399 9 N 9.345099 12.849301 15.737173 9.506389 11.256204 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387238 3.818186 12 C 3.569933 2.876331 6.369412 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826756 14 C 3.953122 4.137476 6.363073 2.816672 5.008021 15 C 1.744472 4.162500 7.821067 2.981011 4.309389 16 C 5.225812 1.351358 3.585428 3.726013 3.282512 17 C 6.219884 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261674 9.942964 4.323408 5.697827 19 C 6.537328 2.337022 2.342722 4.862739 4.317560 20 C 7.374200 4.107457 2.352176 4.144209 4.592572 21 C 5.820739 3.389045 5.775540 4.225167 1.341384 22 C 1.715217 6.012944 10.130352 5.046713 5.833821 23 C 7.481096 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643089 11.097080 5.128706 6.702793 25 C 7.009255 5.000046 6.173345 4.079727 2.086802 26 C 4.698244 8.733462 12.402020 6.498173 7.845014 27 C 4.972982 8.059259 11.025343 4.852683 6.795184 28 C 6.073532 10.008671 13.503761 7.428564 8.890151 29 C 6.290370 9.424216 12.245801 6.035273 7.975805 30 C 6.755828 10.317461 13.431755 7.228521 8.947123 31 C 8.189494 11.716405 14.696817 8.467697 10.209141 32 H 2.789255 2.387612 6.069618 3.304503 4.041602 33 H 3.266071 3.868809 7.410723 2.536899 2.078901 34 H 3.218263 2.282881 6.428938 3.350314 2.061191 35 H 4.400731 4.967898 6.900643 2.509857 5.192262 36 H 4.818383 3.950799 5.428162 3.122466 5.134171 37 H 3.891539 4.674718 7.063035 3.837433 5.915724 38 H 5.159534 4.537280 6.319379 0.973350 2.547303 39 H 6.419173 4.489492 4.494617 2.348395 3.908836 40 H 6.954878 2.580167 2.608440 5.832431 4.986914 41 H 8.326443 5.190380 2.590350 4.773606 5.422985 42 H 5.678576 2.971308 5.834072 4.872700 2.128557 43 H 2.451321 6.819974 11.090710 6.078808 6.631676 44 H 7.964981 5.999112 6.591415 4.682885 3.127576 45 H 4.423837 8.706741 12.639709 6.987887 8.074173 46 H 4.905134 7.435438 10.098993 3.924623 6.123444 47 H 6.774301 10.870442 14.500228 8.468469 9.802960 48 H 7.116546 9.901842 12.364748 6.203299 8.291489 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050961 2.253730 0.000000 9 N 7.614984 10.962688 13.054607 0.000000 10 C 3.213162 2.969874 4.411988 10.375842 0.000000 11 C 2.488391 4.469017 5.834476 10.047299 1.555552 12 C 3.592388 2.427822 3.601621 10.462422 1.547728 13 C 4.647825 3.293980 4.151080 11.798479 1.531824 14 C 2.992650 5.403297 6.895941 10.063492 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515015 4.082972 4.243967 12.912435 2.561572 17 C 5.450016 3.618415 4.524828 12.160280 2.551367 18 C 1.380677 6.099510 7.854565 6.862604 4.405374 19 C 6.840354 4.972980 4.703162 14.202088 3.854631 20 C 6.787284 4.587317 4.959236 13.510423 3.842506 21 C 6.102763 2.198893 1.322927 12.521128 3.526189 22 C 2.315838 6.493848 7.949713 7.761667 4.760349 23 C 7.360943 5.157720 5.021931 14.446146 4.320736 24 C 2.460718 6.876606 8.793733 5.387720 5.527522 25 C 6.533283 1.321987 1.355548 12.115392 4.072717 26 C 3.739938 8.074362 9.904367 4.831552 6.815874 27 C 2.842284 6.701504 8.799431 4.832192 5.590233 28 C 4.878188 8.967283 10.885922 3.509129 7.921988 29 C 4.226581 7.749219 9.887730 3.508719 6.891365 30 C 5.071181 8.820902 10.877381 2.595980 7.953435 31 C 6.475105 9.980682 12.062929 1.158064 9.283664 32 H 3.328745 4.933562 5.913537 10.941456 2.140781 33 H 3.036763 2.721234 4.204784 9.492244 2.159784 34 H 3.998579 3.302576 3.914425 11.070270 2.200621 35 H 2.752494 5.337578 7.093748 9.273281 2.810083 36 H 4.032739 5.492435 6.787033 11.026166 2.769337 37 H 3.215040 6.409250 7.848691 10.085216 3.494375 38 H 3.798846 2.054862 4.152322 9.743709 1.936768 39 H 5.212545 3.575179 4.906197 11.446194 2.725264 40 H 7.583434 5.777002 5.185594 15.052840 4.715123 41 H 7.523154 5.201527 5.603410 13.908889 4.717988 42 H 6.402577 3.226334 2.155260 13.077012 3.916689 43 H 3.358764 7.324505 8.677477 7.724789 5.770808 44 H 7.266231 2.101917 2.151048 12.364434 4.910837 45 H 4.092569 8.464791 10.136944 5.635981 7.100517 46 H 2.470134 5.936643 8.096378 5.651319 4.807449 47 H 5.842891 9.923982 11.780497 3.489069 8.902922 48 H 4.861856 7.898095 10.099428 3.487736 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839903 4.494283 17 C 3.548895 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426070 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853317 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797944 2.527898 3.431191 6.002856 5.394394 22 C 3.914093 4.506861 6.162547 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161390 6.512909 24 C 4.940221 5.573976 7.020011 5.312582 3.585404 25 C 5.598249 3.473944 4.010394 6.516031 6.180356 26 C 6.159377 6.719147 8.317386 6.569563 4.720264 27 C 5.225674 5.826552 7.025382 5.365124 4.128030 28 C 7.354589 7.858947 9.422855 7.643905 5.971500 29 C 6.589079 7.108368 8.299667 6.632216 5.513669 30 C 7.537820 8.027521 9.414132 7.669838 6.301561 31 C 8.921740 9.365556 10.722732 8.981854 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034242 35 H 2.160695 4.172804 3.509392 1.090494 2.738304 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735668 3.917088 2.133652 3.578356 4.908650 40 H 5.159246 5.044454 3.426079 5.644747 6.480122 41 H 5.604435 5.735430 3.423563 5.339637 6.999262 42 H 4.942136 2.860751 3.752300 6.229769 5.529371 43 H 4.948823 5.364559 7.159267 5.825706 3.494256 44 H 6.457684 4.457044 4.797590 7.243220 7.037839 45 H 6.334159 6.888876 8.583803 6.863599 4.839090 46 H 4.581572 5.217825 6.174403 4.623681 3.728506 47 H 8.291674 8.766772 10.410584 8.612629 6.866393 48 H 7.060889 7.545692 8.551015 6.972858 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402605 4.184858 6.871085 4.129556 4.804627 22 C 6.652767 7.247261 1.368387 8.008433 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911410 7.745873 1.475047 9.258594 9.117026 25 C 4.534745 4.152852 7.385253 5.131162 4.785204 26 C 9.126268 9.106658 2.508024 10.487708 10.473743 27 C 8.100022 7.516489 2.484482 9.396015 8.888723 28 C 10.322352 10.101146 3.778898 11.675171 11.479556 29 C 9.423558 8.688062 3.763899 10.701177 10.047563 30 C 10.454800 9.913670 4.266649 11.771450 11.286284 31 C 11.808811 11.139380 5.704548 13.109994 12.500597 32 H 2.766072 3.847363 4.314957 3.986234 4.812353 33 H 4.123165 4.470966 3.661027 5.449162 5.722546 34 H 2.941938 4.209913 4.682402 4.229709 5.209676 35 H 4.550425 3.773944 4.072068 5.566392 4.932701 36 H 3.379802 2.959411 5.335496 4.154855 3.803473 37 H 4.573612 4.590055 4.289793 5.531348 5.540833 38 H 3.962456 2.850667 4.918420 5.012229 4.164726 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336156 4.693466 7.096410 3.998030 5.204696 43 H 7.568394 8.282366 2.213758 8.915577 9.545276 44 H 5.408976 4.672094 8.125677 5.877827 5.187689 45 H 9.249605 9.498257 2.735426 10.614456 10.840275 46 H 7.331521 6.551545 2.673655 8.582548 7.912738 47 H 11.258276 11.134486 4.655108 12.620057 12.511601 48 H 9.762793 8.771995 4.633949 10.984689 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838806 0.000000 23 C 4.756394 8.826559 0.000000 24 C 7.935981 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217585 8.164004 0.000000 26 C 9.019653 3.022337 11.072349 1.401398 9.329275 27 C 8.102232 3.766834 9.714423 1.400883 7.982259 28 C 10.096252 4.404154 12.175170 2.421992 10.203764 29 C 9.283228 4.948127 10.949264 2.422092 8.983948 30 C 10.214396 5.202875 12.118758 2.791739 10.046001 31 C 11.476869 6.616593 13.395763 4.229655 11.165131 32 H 4.769644 4.230353 4.839224 5.697246 5.924817 33 H 3.245561 3.817826 6.101949 4.694182 3.888760 34 H 2.642640 4.446233 5.187800 5.973816 4.134748 35 H 6.321470 4.870490 5.692964 4.864235 6.511045 36 H 5.984251 5.798385 4.301778 6.375708 6.461945 37 H 6.875029 4.677481 5.930371 5.330654 7.535833 38 H 3.770724 5.622566 5.056354 5.623921 3.250710 39 H 4.679916 7.217279 3.372181 7.354274 4.237057 40 H 4.581952 8.525233 2.163095 9.987343 5.830079 41 H 5.641213 9.388978 2.141594 9.781053 5.299114 42 H 1.081186 6.863243 4.882255 8.275345 3.152559 43 H 7.558675 1.079931 9.797258 2.941661 8.489012 44 H 3.136003 8.552048 5.751028 8.775868 1.080514 45 H 9.163866 2.726648 11.317426 2.162044 9.695372 46 H 7.457105 4.031384 8.803726 2.146765 7.220769 47 H 10.970521 5.067831 13.169757 3.406303 11.140360 48 H 9.612624 5.890393 11.101024 3.406751 9.088439 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531880 8.391885 33 H 5.793971 4.974062 6.893721 6.218466 7.075107 34 H 7.004478 6.441816 8.237040 7.763164 8.570208 35 H 6.184699 4.663342 7.125243 5.846755 6.979252 36 H 7.651414 6.350107 8.709231 7.585750 8.679472 37 H 6.461345 5.534584 7.555031 6.775367 7.690665 38 H 6.962708 5.268636 7.825767 6.358751 7.562022 39 H 8.745065 6.945768 9.631624 8.025412 9.311103 40 H 11.158249 10.231461 12.394075 11.563460 12.578623 41 H 11.162326 9.422291 12.094412 10.502067 11.793525 42 H 9.289267 8.602881 10.445446 9.838539 10.693853 43 H 2.915831 4.304333 4.246505 5.302461 5.276730 44 H 9.947869 8.450138 10.721559 9.342910 10.443884 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400808 3.328654 0.000000 34 H 9.948942 2.561721 1.782501 0.000000 35 H 8.227830 3.061641 4.270750 4.700126 0.000000 36 H 9.964092 2.502124 4.748384 4.521419 1.777446 37 H 9.003262 2.487970 4.909419 4.831386 1.774742 38 H 8.742590 4.038741 2.568721 3.507329 3.451261 39 H 10.468096 4.301952 4.513872 4.670640 3.444755 40 H 13.943660 4.520844 6.127501 4.696107 6.452379 41 H 12.943702 5.786638 6.577092 6.217058 5.483995 42 H 12.003004 4.678382 3.636200 2.534513 6.707319 43 H 6.618760 5.166374 4.632643 5.208071 5.933091 44 H 11.474933 6.864968 4.778419 5.186551 7.124941 45 H 4.587305 6.825600 5.997888 7.008167 6.640109 46 H 4.600529 5.593203 4.470927 5.942180 3.822975 47 H 2.674482 8.950906 7.788133 9.076911 8.139956 48 H 2.673190 8.068386 6.704383 8.303154 6.075089 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964530 4.801582 0.000000 39 H 3.097208 4.633683 2.389004 0.000000 40 H 4.973708 6.199890 5.988071 4.955817 0.000000 41 H 4.461144 6.230691 4.723857 2.501634 4.297755 42 H 6.204787 6.991360 4.582096 5.345878 4.213207 43 H 6.842570 5.654552 6.600926 8.272238 9.366272 44 H 7.148838 8.296944 3.767693 4.597781 6.605420 45 H 7.951037 6.661114 7.482476 9.248829 11.197189 46 H 5.534219 4.945384 4.347674 5.924006 9.469615 47 H 9.689436 8.460527 8.859899 10.691177 13.301842 48 H 7.841342 7.199097 6.451502 8.004087 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127465 0.000000 43 H 10.431395 7.514608 0.000000 44 H 5.501809 4.169017 9.341498 0.000000 45 H 11.600507 9.311762 2.266640 10.393273 0.000000 46 H 8.400484 8.025070 4.774356 7.657009 4.295509 47 H 13.147514 11.272931 4.702306 11.668667 2.461120 48 H 10.446420 10.258390 6.322360 9.332941 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908524018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2286 1739. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000797 -0.000003173 -0.000001931 2 9 0.000000493 -0.000002393 -0.000000115 3 9 -0.000000336 0.000001280 0.000000715 4 8 -0.000000382 0.000001409 0.000000700 5 7 -0.000000044 -0.000001101 0.000003027 6 7 0.000000163 -0.000000206 -0.000001599 7 7 -0.000000338 0.000000052 0.000003939 8 7 -0.000000039 -0.000001132 0.000005406 9 7 -0.000000535 0.000002753 -0.000001198 10 6 0.000000007 -0.000000018 0.000000321 11 6 0.000000134 -0.000000438 -0.000001554 12 6 0.000000179 -0.000001358 0.000001478 13 6 -0.000000179 0.000000357 0.000000392 14 6 -0.000000057 0.000001007 -0.000002763 15 6 0.000000357 -0.000001054 -0.000001705 16 6 0.000000247 -0.000000852 0.000000177 17 6 -0.000000431 0.000001923 0.000000766 18 6 0.000000312 -0.000001130 -0.000001747 19 6 0.000000114 -0.000000592 0.000000310 20 6 -0.000000491 0.000002265 0.000000810 21 6 0.000000324 -0.000002086 0.000004035 22 6 0.000000739 -0.000002759 -0.000001934 23 6 -0.000000264 0.000000968 0.000000624 24 6 0.000000182 -0.000000298 -0.000001655 25 6 -0.000000347 0.000000124 0.000005293 26 6 0.000000306 -0.000001172 -0.000002057 27 6 -0.000000271 0.000001302 -0.000001041 28 6 0.000000195 -0.000000427 -0.000001752 29 6 -0.000000562 0.000002149 -0.000001081 30 6 -0.000000265 0.000001257 -0.000001372 31 6 -0.000000084 0.000002161 -0.000001459 32 1 0.000000442 -0.000001428 -0.000001930 33 1 0.000000200 -0.000001426 0.000001600 34 1 0.000000497 -0.000002596 0.000001026 35 1 -0.000000279 0.000002007 -0.000002389 36 1 -0.000000130 0.000001475 -0.000002655 37 1 0.000000115 0.000000665 -0.000004010 38 1 -0.000000425 0.000001540 0.000001888 39 1 -0.000000673 0.000002875 0.000000862 40 1 0.000000330 -0.000001588 0.000000147 41 1 -0.000000821 0.000003467 0.000001053 42 1 0.000000458 -0.000003102 0.000003492 43 1 0.000000915 -0.000003725 -0.000002119 44 1 -0.000000604 0.000001034 0.000006235 45 1 0.000000672 -0.000002384 -0.000002542 46 1 -0.000000357 0.000001964 -0.000000778 47 1 0.000000391 -0.000000994 -0.000002303 48 1 -0.000000659 0.000003398 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000057 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= 7.73D-12 DEPred=-6.52D-12 R=-1.19D+00 Trust test=-1.19D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 Eigenvalues --- 0.00115 0.00260 0.00390 0.00466 0.00593 Eigenvalues --- 0.00896 0.00937 0.01264 0.01504 0.01509 Eigenvalues --- 0.01629 0.01845 0.01967 0.02085 0.02106 Eigenvalues --- 0.02148 0.02153 0.02186 0.02190 0.02200 Eigenvalues --- 0.02203 0.02213 0.02224 0.02238 0.02270 Eigenvalues --- 0.02277 0.02290 0.02310 0.02315 0.02475 Eigenvalues --- 0.02504 0.02798 0.02887 0.03025 0.04100 Eigenvalues --- 0.04882 0.05133 0.05286 0.05636 0.05699 Eigenvalues --- 0.05731 0.05842 0.06707 0.07025 0.07102 Eigenvalues --- 0.07761 0.08428 0.08790 0.09228 0.12195 Eigenvalues --- 0.13856 0.14919 0.15270 0.15951 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16014 Eigenvalues --- 0.16024 0.16050 0.16101 0.16325 0.17279 Eigenvalues --- 0.17516 0.20099 0.20394 0.20926 0.22052 Eigenvalues --- 0.22459 0.22764 0.23086 0.23754 0.24045 Eigenvalues --- 0.24268 0.24474 0.24917 0.25004 0.25237 Eigenvalues --- 0.25397 0.25975 0.26684 0.26824 0.28014 Eigenvalues --- 0.28336 0.29255 0.29897 0.30901 0.31642 Eigenvalues --- 0.32538 0.33674 0.34072 0.34232 0.34556 Eigenvalues --- 0.34577 0.34619 0.34975 0.35019 0.35169 Eigenvalues --- 0.35451 0.35478 0.35522 0.35614 0.35672 Eigenvalues --- 0.35697 0.35878 0.35931 0.36266 0.36553 Eigenvalues --- 0.37099 0.39764 0.40651 0.42199 0.42555 Eigenvalues --- 0.42921 0.43443 0.44413 0.45837 0.46123 Eigenvalues --- 0.46601 0.46834 0.47258 0.47557 0.47710 Eigenvalues --- 0.48166 0.49337 0.50035 0.50826 0.52325 Eigenvalues --- 0.52911 0.53336 0.55358 0.56565 0.60406 Eigenvalues --- 0.63454 0.65823 1.30261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-7.67562679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54618 0.45382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 -0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 -0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 -0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 -0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00000 0.00001 3.02898 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00000 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00000 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00001 0.00001 1.96671 D14 -2.23903 0.00000 0.00000 0.00001 0.00001 -2.23901 D15 -0.16976 0.00000 0.00000 0.00001 0.00001 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 -0.00000 -0.00001 -0.00001 0.12975 D20 -0.00441 0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00000 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00000 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00000 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00001 1.20721 D36 1.16423 0.00000 0.00000 0.00000 0.00001 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00001 -2.96541 D38 -0.91594 0.00000 0.00000 0.00000 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 -0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 0.00000 0.00000 -0.00000 0.00000 0.18417 D91 0.19219 0.00000 0.00000 -0.00000 0.00000 0.19219 D92 -2.94934 0.00000 0.00000 -0.00000 0.00000 -2.94934 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.097524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758478 -1.549779 2.613154 2 9 0 -3.555805 -0.925770 1.739885 3 9 0 -6.938357 -0.987067 -1.492549 4 8 0 -0.783354 0.307709 -1.220974 5 7 0 -2.204882 2.004743 0.785055 6 7 0 1.569472 -1.036507 0.238546 7 7 0 -1.995508 2.742854 -0.324608 8 7 0 -3.831049 3.466083 0.764900 9 7 0 8.697604 0.778801 -1.731830 10 6 0 -1.506805 -0.179104 -0.116117 11 6 0 -0.867425 -1.537319 0.291543 12 6 0 -1.388668 0.834268 1.047749 13 6 0 -2.976218 -0.397398 -0.489825 14 6 0 -0.783727 -2.490949 -0.902950 15 6 0 0.499031 -1.348836 0.899825 16 6 0 -3.934696 -0.765125 0.452717 17 6 0 -3.419996 -0.236718 -1.803084 18 6 0 2.669531 -0.932284 1.066359 19 6 0 -5.270006 -0.969414 0.152031 20 6 0 -4.751635 -0.432639 -2.158577 21 6 0 -3.307926 2.438376 1.413202 22 6 0 2.416820 -1.173173 2.389459 23 6 0 -5.651481 -0.795728 -1.169775 24 6 0 3.974362 -0.574138 0.479068 25 6 0 -2.994495 3.608086 -0.292230 26 6 0 5.158469 -0.666102 1.222942 27 6 0 4.034978 -0.132613 -0.849034 28 6 0 6.375830 -0.316988 0.660367 29 6 0 5.247862 0.217512 -1.423041 30 6 0 6.421633 0.126970 -0.666848 31 6 0 7.682350 0.488012 -1.256630 32 1 0 -1.519062 -1.968854 1.058442 33 1 0 -0.344496 1.144786 1.133290 34 1 0 -1.720150 0.407367 1.994160 35 1 0 -0.125940 -2.073306 -1.665884 36 1 0 -1.773977 -2.651237 -1.335299 37 1 0 -0.383423 -3.454990 -0.582204 38 1 0 -1.027229 1.242322 -1.341117 39 1 0 -2.694802 0.040874 -2.558930 40 1 0 -5.980315 -1.250622 0.919225 41 1 0 -5.092961 -0.308924 -3.179128 42 1 0 -3.676115 1.985245 2.323187 43 1 0 3.096199 -1.142916 3.228375 44 1 0 -3.115925 4.364877 -1.053829 45 1 0 5.135626 -1.024038 2.246407 46 1 0 3.118267 -0.065528 -1.422777 47 1 0 7.289901 -0.391363 1.238472 48 1 0 5.291614 0.561360 -2.450342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445787 0.000000 3 F 8.741550 4.679107 0.000000 4 O 4.530788 4.239651 6.295574 0.000000 5 N 4.975749 3.365204 6.045178 2.987443 0.000000 6 N 2.561234 5.341792 8.682297 3.077809 4.877870 7 N 5.885710 4.489484 6.301440 2.864040 1.349073 8 N 7.045472 4.507187 5.880644 4.817413 2.186399 9 N 9.345099 12.849296 15.737179 9.506391 11.256191 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114334 6.351533 2.387238 3.818186 12 C 3.569931 2.876329 6.369412 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137484 6.363078 2.816669 5.008022 15 C 1.744472 4.162497 7.821066 2.981014 4.309387 16 C 5.225807 1.351358 3.585428 3.726013 3.282510 17 C 6.219881 3.611906 3.610861 2.754474 3.633057 18 C 2.534955 6.261668 9.942963 4.323412 5.697821 19 C 6.537322 2.337022 2.342722 4.862739 4.317558 20 C 7.374196 4.107456 2.352177 4.144209 4.592575 21 C 5.820731 3.389048 5.775557 4.225173 1.341384 22 C 1.715217 6.012937 10.130348 5.046717 5.833815 23 C 7.481090 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643083 11.097081 5.128710 6.702784 25 C 7.009254 5.000042 6.173349 4.079730 2.086802 26 C 4.698244 8.733455 12.402020 6.498177 7.845005 27 C 4.972982 8.059255 11.025347 4.852685 6.795174 28 C 6.073532 10.008664 13.503763 7.428567 8.890141 29 C 6.290370 9.424211 12.245806 6.035275 7.975793 30 C 6.755828 10.317456 13.431760 7.228524 8.947112 31 C 8.189495 11.716400 14.696822 8.467699 10.209129 32 H 2.789255 2.387616 6.069614 3.304502 4.041603 33 H 3.266073 3.868808 7.410724 2.536898 2.078901 34 H 3.218256 2.282880 6.428939 3.350314 2.061191 35 H 4.400731 4.967904 6.900651 2.509854 5.192261 36 H 4.818383 3.950811 5.428168 3.122461 5.134173 37 H 3.891539 4.674726 7.063039 3.837430 5.915724 38 H 5.159538 4.537279 6.319378 0.973350 2.547304 39 H 6.419172 4.489492 4.494617 2.348395 3.908840 40 H 6.954871 2.580167 2.608440 5.832431 4.986912 41 H 8.326439 5.190380 2.590350 4.773606 5.422988 42 H 5.678564 2.971317 5.834097 4.872706 2.128557 43 H 2.451321 6.819964 11.090704 6.078812 6.631669 44 H 7.964981 5.999107 6.591416 4.682888 3.127575 45 H 4.423837 8.706733 12.639708 6.987890 8.074164 46 H 4.905134 7.435434 10.098999 3.924624 6.123435 47 H 6.774302 10.870435 14.500229 8.468473 9.802949 48 H 7.116546 9.901838 12.364755 6.203300 8.291478 6 7 8 9 10 6 N 0.000000 7 N 5.225878 0.000000 8 N 7.050957 2.253730 0.000000 9 N 7.614985 10.962683 13.054588 0.000000 10 C 3.213161 2.969872 4.411994 10.375840 0.000000 11 C 2.488391 4.469016 5.834481 10.047300 1.555552 12 C 3.592381 2.427822 3.601622 10.462410 1.547728 13 C 4.647825 3.293975 4.151091 11.798480 1.531824 14 C 2.992650 5.403294 6.895950 10.063495 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515014 4.082965 4.243975 12.912434 2.561572 17 C 5.450018 3.618412 4.524847 12.160286 2.551367 18 C 1.380677 6.099510 7.854556 6.862604 4.405373 19 C 6.840354 4.972973 4.703174 14.202088 3.854631 20 C 6.787286 4.587313 4.959257 13.510430 3.842506 21 C 6.102757 2.198893 1.322927 12.521109 3.526195 22 C 2.315838 6.493849 7.949702 7.761667 4.760349 23 C 7.360944 5.157714 5.021949 14.446151 4.320736 24 C 2.460718 6.876604 8.793721 5.387720 5.527521 25 C 6.533281 1.321987 1.355548 12.115382 4.072720 26 C 3.739938 8.074360 9.904352 4.831552 6.815873 27 C 2.842283 6.701500 8.799419 4.832192 5.590231 28 C 4.878188 8.967280 10.885905 3.509130 7.921986 29 C 4.226581 7.749214 9.887716 3.508720 6.891363 30 C 5.071181 8.820898 10.877364 2.595980 7.953433 31 C 6.475106 9.980677 12.062912 1.158064 9.283662 32 H 3.328745 4.933560 5.913543 10.941457 2.140781 33 H 3.036755 2.721237 4.204781 9.492229 2.159783 34 H 3.998570 3.302576 3.914424 11.070255 2.200621 35 H 2.752495 5.337575 7.093756 9.273284 2.810083 36 H 4.032740 5.492431 6.787046 11.026168 2.769338 37 H 3.215041 6.409247 7.848698 10.085220 3.494375 38 H 3.798849 2.054861 4.152328 9.743709 1.936768 39 H 5.212547 3.575179 4.906216 11.446202 2.725264 40 H 7.583433 5.776994 5.185602 15.052839 4.715123 41 H 7.523157 5.201525 5.603433 13.908900 4.717988 42 H 6.402569 3.226334 2.155260 13.076987 3.916697 43 H 3.358764 7.324506 8.677462 7.724789 5.770806 44 H 7.266232 2.101917 2.151048 12.364428 4.910838 45 H 4.092569 8.464790 10.136928 5.635981 7.100516 46 H 2.470134 5.936638 8.096369 5.651319 4.807447 47 H 5.842891 9.923979 11.780479 3.489070 8.902921 48 H 4.861856 7.898089 10.099415 3.487737 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059517 0.000000 15 C 1.507560 2.889851 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839910 4.494281 17 C 3.548893 3.660676 1.395495 3.583533 4.888895 18 C 3.671031 4.426063 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853324 5.829661 20 C 4.723399 4.816132 2.436818 4.643010 6.145140 21 C 4.797949 2.527898 3.431203 6.002864 5.394391 22 C 3.914093 4.506856 6.162545 4.777027 2.434704 23 C 5.056935 5.074039 2.788912 5.161395 6.512908 24 C 4.940221 5.573966 7.020011 5.312584 3.585403 25 C 5.598251 3.473945 4.010396 6.516034 6.180356 26 C 6.159377 6.719138 8.317386 6.569564 4.720264 27 C 5.225674 5.826542 7.025383 5.365125 4.128029 28 C 7.354589 7.858937 9.422855 7.643907 5.971500 29 C 6.589079 7.108356 8.299668 6.632218 5.513669 30 C 7.537820 8.027510 9.414132 7.669840 6.301561 31 C 8.921741 9.365545 10.722733 8.981857 7.721683 32 H 1.094982 2.806173 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642763 34 H 2.721736 1.089870 2.897504 4.203613 3.034235 35 H 2.160695 4.172801 3.509397 1.090494 2.738304 36 H 2.170084 4.239826 2.690725 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722319 38 H 3.227618 2.450271 2.685505 3.766775 3.750386 39 H 3.735665 3.917090 2.133652 3.578352 4.908651 40 H 5.159247 5.044453 3.426079 5.644755 6.480120 41 H 5.604433 5.735431 3.423563 5.339637 6.999261 42 H 4.942142 2.860751 3.752316 6.229781 5.529367 43 H 4.948823 5.364552 7.159264 5.825707 3.494256 44 H 6.457685 4.457045 4.797591 7.243221 7.037840 45 H 6.334159 6.888868 8.583802 6.863601 4.839090 46 H 4.581572 5.217815 6.174405 4.623683 3.728506 47 H 8.291674 8.766762 10.410583 8.612631 6.866393 48 H 7.060889 7.545681 8.551017 6.972860 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767559 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402615 4.184874 6.871073 4.129569 4.804646 22 C 6.652761 7.247260 1.368387 8.008427 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745876 1.475047 9.258593 9.117029 25 C 4.534744 4.152860 7.385250 5.131162 4.785212 26 C 9.126265 9.106660 2.508024 10.487705 10.473746 27 C 8.100021 7.516494 2.484482 9.396015 8.888729 28 C 10.322349 10.101150 3.778898 11.675169 11.479560 29 C 9.423557 8.688067 3.763899 10.701177 10.047570 30 C 10.454798 9.913674 4.266649 11.771450 11.286289 31 C 11.808810 11.139386 5.704549 13.109994 12.500604 32 H 2.766072 3.847359 4.314957 3.986232 4.812348 33 H 4.123164 4.470966 3.661019 5.449162 5.722546 34 H 2.941938 4.209914 4.682390 4.229710 5.209677 35 H 4.550432 3.773948 4.072069 5.566400 4.932706 36 H 3.379812 2.959410 5.335497 4.154865 3.803474 37 H 4.573618 4.590054 4.289794 5.531355 5.540833 38 H 3.962455 2.850667 4.918423 5.012228 4.164725 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839271 2.167378 8.869556 3.400619 1.083205 42 H 3.336174 4.693487 7.096394 3.998052 5.204720 43 H 7.568388 8.282365 2.213758 8.915570 9.545274 44 H 5.408973 4.672099 8.125676 5.877825 5.187695 45 H 9.249601 9.498258 2.735426 10.614452 10.840276 46 H 7.331521 6.551550 2.673655 8.582549 7.912745 47 H 11.258272 11.134490 4.655109 12.620054 12.511604 48 H 9.762793 8.772002 4.633949 10.984691 10.096535 21 22 23 24 25 21 C 0.000000 22 C 6.838793 0.000000 23 C 4.756410 8.826556 0.000000 24 C 7.935967 2.536607 9.768553 0.000000 25 C 2.091640 7.702871 5.217589 8.163998 0.000000 26 C 9.019636 3.022337 11.072349 1.401398 9.329269 27 C 8.102218 3.766834 9.714426 1.400883 7.982252 28 C 10.096233 4.404154 12.175172 2.421992 10.203756 29 C 9.283212 4.948127 10.949268 2.422092 8.983940 30 C 10.214378 5.202875 12.118761 2.791740 10.045992 31 C 11.476850 6.616594 13.395767 4.229656 11.165122 32 H 4.769650 4.230353 4.839220 5.697246 5.924818 33 H 3.245558 3.817822 6.101950 4.694171 3.888759 34 H 2.642639 4.446222 5.187801 5.973803 4.134747 35 H 6.321477 4.870491 5.692972 4.864237 6.511048 36 H 5.984264 5.798386 4.301785 6.375709 6.461949 37 H 6.875036 4.677482 5.930375 5.330656 7.535836 38 H 3.770729 5.622570 5.056354 5.623923 3.250714 39 H 4.679932 7.217281 3.372181 7.354279 4.237068 40 H 4.581962 8.525226 2.163095 9.987340 5.830077 41 H 5.641232 9.388978 2.141594 9.781058 5.299124 42 H 1.081186 6.863224 4.882280 8.275325 3.152559 43 H 7.558659 1.079931 9.797253 2.941660 8.489007 44 H 3.136003 8.552046 5.751029 8.775865 1.080514 45 H 9.163848 2.726648 11.317424 2.162043 9.695366 46 H 7.457095 4.031383 8.803730 2.146765 7.220764 47 H 10.970501 5.067831 13.169758 3.406303 11.140352 48 H 9.612609 5.890393 11.101030 3.406751 9.088432 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531880 8.391885 33 H 5.793960 4.974047 6.893708 6.218451 7.075093 34 H 7.004464 6.441803 8.237025 7.763150 8.570193 35 H 6.184701 4.663343 7.125245 5.846757 6.979255 36 H 7.651416 6.350108 8.709234 7.585752 8.679474 37 H 6.461348 5.534587 7.555034 6.775371 7.690668 38 H 6.962711 5.268637 7.825769 6.358751 7.562022 39 H 8.745069 6.945774 9.631630 8.025419 9.311110 40 H 11.158245 10.231461 12.394071 11.563460 12.578621 41 H 11.162331 9.422298 12.094418 10.502076 11.793533 42 H 9.289244 8.602864 10.445422 9.838520 10.693830 43 H 2.915831 4.304333 4.246505 5.302460 5.276730 44 H 9.947866 8.450134 10.721554 9.342906 10.443879 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400793 3.328658 0.000000 34 H 9.948927 2.561724 1.782501 0.000000 35 H 8.227833 3.061641 4.270744 4.700124 0.000000 36 H 9.964095 2.502124 4.748383 4.521422 1.777446 37 H 9.003267 2.487970 4.909417 4.831386 1.774742 38 H 8.742590 4.038741 2.568721 3.507329 3.451258 39 H 10.468104 4.301946 4.513873 4.670641 3.444755 40 H 13.943659 4.520843 6.127501 4.696107 6.452388 41 H 12.943712 5.786633 6.577093 6.217060 5.483999 42 H 12.002980 4.678392 3.636195 2.534512 6.707328 43 H 6.618759 5.166374 4.632639 5.208060 5.933092 44 H 11.474927 6.864969 4.778419 5.186551 7.124943 45 H 4.587305 6.825600 5.997880 7.008154 6.640110 46 H 4.600529 5.593202 4.470913 5.942168 3.822977 47 H 2.674482 8.950906 7.788121 9.076897 8.139958 48 H 2.673191 8.068386 6.704367 8.303141 6.075091 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964526 4.801580 0.000000 39 H 3.097201 4.633679 2.389005 0.000000 40 H 4.973720 6.199898 5.988070 4.955817 0.000000 41 H 4.461143 6.230690 4.723858 2.501634 4.297755 42 H 6.204806 6.991371 4.582101 5.345897 4.213227 43 H 6.842570 5.654553 6.600930 8.272240 9.366263 44 H 7.148840 8.296946 3.767696 4.597790 6.605415 45 H 7.951038 6.661116 7.482479 9.248833 11.197183 46 H 5.534220 4.945386 4.347674 5.924013 9.469615 47 H 9.689438 8.460530 8.859902 10.691183 13.301838 48 H 7.841344 7.199101 6.451501 8.004095 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127490 0.000000 43 H 10.431394 7.514585 0.000000 44 H 5.501817 4.169017 9.341496 0.000000 45 H 11.600510 9.311738 2.266640 10.393270 0.000000 46 H 8.400492 8.025056 4.774355 7.657006 4.295509 47 H 13.147520 11.272904 4.702306 11.668662 2.461120 48 H 10.446431 10.258372 6.322360 9.332936 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908367694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000810 -0.000003135 -0.000002012 2 9 0.000000544 -0.000002422 -0.000000062 3 9 -0.000000301 0.000001279 0.000000721 4 8 -0.000000314 0.000001409 0.000000673 5 7 0.000000035 -0.000001129 0.000003200 6 7 0.000000074 -0.000000195 -0.000001586 7 7 -0.000000248 0.000000305 0.000003953 8 7 -0.000000074 -0.000001343 0.000005341 9 7 -0.000000535 0.000002736 -0.000001222 10 6 -0.000000022 0.000000031 0.000000243 11 6 0.000000219 -0.000000468 -0.000001547 12 6 0.000000220 -0.000001436 0.000001497 13 6 -0.000000051 0.000000352 0.000000367 14 6 -0.000000050 0.000001025 -0.000002736 15 6 0.000000362 -0.000001088 -0.000001648 16 6 0.000000116 -0.000000883 0.000000207 17 6 -0.000000467 0.000001920 0.000000681 18 6 0.000000312 -0.000001114 -0.000001739 19 6 0.000000106 -0.000000611 0.000000305 20 6 -0.000000552 0.000002249 0.000000828 21 6 0.000000114 -0.000001967 0.000003938 22 6 0.000000692 -0.000002781 -0.000001912 23 6 -0.000000245 0.000000991 0.000000593 24 6 0.000000235 -0.000000311 -0.000001606 25 6 -0.000000336 0.000000126 0.000005291 26 6 0.000000417 -0.000001110 -0.000002057 27 6 -0.000000184 0.000001343 -0.000001187 28 6 0.000000162 -0.000000345 -0.000002014 29 6 -0.000000299 0.000002109 -0.000000966 30 6 -0.000000176 0.000001289 -0.000001465 31 6 -0.000000470 0.000002062 -0.000001243 32 1 0.000000419 -0.000001434 -0.000001883 33 1 0.000000228 -0.000001438 0.000001594 34 1 0.000000487 -0.000002577 0.000001068 35 1 -0.000000290 0.000001996 -0.000002386 36 1 -0.000000158 0.000001479 -0.000002672 37 1 0.000000097 0.000000662 -0.000004014 38 1 -0.000000468 0.000001525 0.000001901 39 1 -0.000000675 0.000002918 0.000000866 40 1 0.000000333 -0.000001598 0.000000142 41 1 -0.000000806 0.000003481 0.000001063 42 1 0.000000467 -0.000003132 0.000003463 43 1 0.000000938 -0.000003742 -0.000002094 44 1 -0.000000605 0.000001031 0.000006254 45 1 0.000000662 -0.000002383 -0.000002482 46 1 -0.000000376 0.000001955 -0.000000795 47 1 0.000000345 -0.000000994 -0.000002273 48 1 -0.000000696 0.000003365 -0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 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= -4.77D-11 DEPred=-1.10D-11 R= 4.35D+00 Trust test= 4.35D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00108 0.00268 0.00316 0.00456 0.00600 Eigenvalues --- 0.00865 0.00943 0.01322 0.01505 0.01522 Eigenvalues --- 0.01620 0.01844 0.01975 0.02084 0.02106 Eigenvalues --- 0.02148 0.02153 0.02186 0.02192 0.02200 Eigenvalues --- 0.02203 0.02213 0.02224 0.02239 0.02268 Eigenvalues --- 0.02277 0.02287 0.02310 0.02316 0.02492 Eigenvalues --- 0.02509 0.02804 0.02896 0.03022 0.04100 Eigenvalues --- 0.04885 0.05165 0.05291 0.05636 0.05699 Eigenvalues --- 0.05732 0.05841 0.06710 0.07110 0.07282 Eigenvalues --- 0.07777 0.08482 0.08804 0.09236 0.12315 Eigenvalues --- 0.14233 0.15009 0.15250 0.15957 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16014 Eigenvalues --- 0.16030 0.16050 0.16101 0.16338 0.17284 Eigenvalues --- 0.17580 0.20287 0.20405 0.20897 0.22050 Eigenvalues --- 0.22482 0.22766 0.23091 0.23748 0.24087 Eigenvalues --- 0.24265 0.24456 0.24919 0.25005 0.25251 Eigenvalues --- 0.25457 0.25977 0.26702 0.26816 0.28015 Eigenvalues --- 0.28572 0.29256 0.29907 0.30901 0.31739 Eigenvalues --- 0.32554 0.33711 0.34085 0.34238 0.34566 Eigenvalues --- 0.34576 0.34621 0.34981 0.35043 0.35246 Eigenvalues --- 0.35458 0.35478 0.35554 0.35621 0.35679 Eigenvalues --- 0.35712 0.35879 0.35930 0.36273 0.36565 Eigenvalues --- 0.37116 0.39894 0.40767 0.42186 0.42699 Eigenvalues --- 0.42976 0.43448 0.44483 0.46049 0.46180 Eigenvalues --- 0.46607 0.46899 0.47323 0.47570 0.47708 Eigenvalues --- 0.48259 0.49390 0.50426 0.50904 0.52339 Eigenvalues --- 0.52918 0.53308 0.55356 0.56574 0.60613 Eigenvalues --- 0.63522 0.65833 1.30294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.33380317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88991 0.11009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 -0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 -0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00000 -0.00001 -1.01976 D11 1.05771 -0.00000 -0.00000 -0.00000 -0.00001 1.05770 D12 3.12697 -0.00000 -0.00000 -0.00000 -0.00001 3.12696 D13 1.96671 -0.00000 -0.00000 -0.00001 -0.00001 1.96670 D14 -2.23901 -0.00000 -0.00000 -0.00001 -0.00001 -2.23902 D15 -0.16975 -0.00000 -0.00000 -0.00001 -0.00001 -0.16976 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00001 0.00001 -3.01910 D19 0.12975 0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00988 -0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99580 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84226 -0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25926 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18417 0.00000 -0.00000 0.00001 0.00001 0.18417 D91 0.19219 -0.00000 -0.00000 0.00001 0.00001 0.19220 D92 -2.94934 -0.00000 -0.00000 0.00001 0.00001 -2.94933 D93 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.449437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549773 2.613158 2 9 0 -3.555807 -0.925774 1.739885 3 9 0 -6.938352 -0.987070 -1.492557 4 8 0 -0.783352 0.307713 -1.220967 5 7 0 -2.204887 2.004745 0.785058 6 7 0 1.569473 -1.036504 0.238549 7 7 0 -1.995507 2.742860 -0.324602 8 7 0 -3.831064 3.466074 0.764887 9 7 0 8.697605 0.778791 -1.731839 10 6 0 -1.506804 -0.179100 -0.116112 11 6 0 -0.867424 -1.537315 0.291550 12 6 0 -1.388673 0.834271 1.047755 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783727 -2.490947 -0.902942 15 6 0 0.499033 -1.348831 0.899830 16 6 0 -3.934696 -0.765127 0.452716 17 6 0 -3.419991 -0.236714 -1.803083 18 6 0 2.669533 -0.932281 1.066361 19 6 0 -5.270005 -0.969417 0.152026 20 6 0 -4.751630 -0.432637 -2.158580 21 6 0 -3.307942 2.438369 1.413193 22 6 0 2.416824 -1.173169 2.389461 23 6 0 -5.651477 -0.795730 -1.169780 24 6 0 3.974364 -0.574138 0.479067 25 6 0 -2.994500 3.608085 -0.292233 26 6 0 5.158473 -0.666112 1.222937 27 6 0 4.034978 -0.132605 -0.849032 28 6 0 6.375834 -0.317000 0.660359 29 6 0 5.247862 0.217518 -1.423041 30 6 0 6.421634 0.126965 -0.666853 31 6 0 7.682351 0.488004 -1.256637 32 1 0 -1.519060 -1.968849 1.058449 33 1 0 -0.344501 1.144791 1.133298 34 1 0 -1.720157 0.407370 1.994164 35 1 0 -0.125941 -2.073305 -1.665877 36 1 0 -1.773977 -2.651236 -1.335290 37 1 0 -0.383423 -3.454987 -0.582195 38 1 0 -1.027227 1.242326 -1.341110 39 1 0 -2.694797 0.040880 -2.558927 40 1 0 -5.980315 -1.250628 0.919219 41 1 0 -5.092954 -0.308921 -3.179131 42 1 0 -3.676137 1.985233 2.323174 43 1 0 3.096205 -1.142912 3.228376 44 1 0 -3.115927 4.364876 -1.053832 45 1 0 5.135632 -1.024055 2.246399 46 1 0 3.118265 -0.065511 -1.422772 47 1 0 7.289907 -0.391384 1.238461 48 1 0 5.291612 0.561372 -2.450341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530786 4.239651 6.295574 0.000000 5 N 4.975752 3.365207 6.045177 2.987443 0.000000 6 N 2.561234 5.341794 8.682295 3.077806 4.877874 7 N 5.885710 4.489489 6.301445 2.864041 1.349073 8 N 7.045478 4.507184 5.880627 4.817407 2.186399 9 N 9.345099 12.849300 15.737174 9.506389 11.256201 10 C 3.802523 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818186 12 C 3.569934 2.876330 6.369412 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826756 14 C 3.953122 4.137478 6.363073 2.816671 5.008021 15 C 1.744472 4.162499 7.821066 2.981012 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282511 17 C 6.219883 3.611906 3.610861 2.754474 3.633055 18 C 2.534955 6.261673 9.942963 4.323409 5.697827 19 C 6.537327 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592573 21 C 5.820738 3.389044 5.775542 4.225168 1.341384 22 C 1.715217 6.012943 10.130351 5.046715 5.833821 23 C 7.481094 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643088 11.097080 5.128707 6.702792 25 C 7.009256 5.000044 6.173345 4.079727 2.086802 26 C 4.698244 8.733461 12.402020 6.498176 7.845017 27 C 4.972982 8.059257 11.025344 4.852681 6.795177 28 C 6.073532 10.008670 13.503762 7.428566 8.890153 29 C 6.290370 9.424214 12.245802 6.035272 7.975798 30 C 6.755828 10.317460 13.431756 7.228522 8.947121 31 C 8.189494 11.716404 14.696818 8.467698 10.209138 32 H 2.789255 2.387613 6.069616 3.304503 4.041602 33 H 3.266073 3.868808 7.410723 2.536899 2.078901 34 H 3.218262 2.282881 6.428938 3.350314 2.061191 35 H 4.400731 4.967899 6.900644 2.509857 5.192262 36 H 4.818383 3.950802 5.428163 3.122464 5.134171 37 H 3.891539 4.674719 7.063036 3.837432 5.915724 38 H 5.159536 4.537279 6.319378 0.973350 2.547304 39 H 6.419173 4.489492 4.494617 2.348395 3.908837 40 H 6.954877 2.580167 2.608440 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773606 5.422986 42 H 5.678574 2.971307 5.834075 4.872700 2.128557 43 H 2.451321 6.819972 11.090709 6.078809 6.631676 44 H 7.964982 5.999110 6.591414 4.682885 3.127576 45 H 4.423837 8.706741 12.639709 6.987890 8.074179 46 H 4.905134 7.435434 10.098994 3.924619 6.123432 47 H 6.774302 10.870442 14.500229 8.468472 9.802965 48 H 7.116546 9.901839 12.364750 6.203296 8.291479 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050960 2.253730 0.000000 9 N 7.614984 10.962687 13.054604 0.000000 10 C 3.213161 2.969874 4.411988 10.375842 0.000000 11 C 2.488390 4.469017 5.834477 10.047299 1.555552 12 C 3.592386 2.427822 3.601621 10.462419 1.547728 13 C 4.647824 3.293979 4.151080 11.798479 1.531824 14 C 2.992650 5.403297 6.895942 10.063493 2.546876 15 C 1.296412 4.946100 6.476980 8.869557 2.534520 16 C 5.515015 4.082971 4.243966 12.912435 2.561572 17 C 5.450016 3.618415 4.524831 12.160282 2.551367 18 C 1.380677 6.099511 7.854564 6.862604 4.405374 19 C 6.840354 4.972979 4.703162 14.202088 3.854631 20 C 6.787284 4.587317 4.959239 13.510425 3.842506 21 C 6.102761 2.198893 1.322927 12.521125 3.526190 22 C 2.315838 6.493850 7.949712 7.761666 4.760350 23 C 7.360943 5.157719 5.021933 14.446147 4.320736 24 C 2.460718 6.876606 8.793732 5.387720 5.527522 25 C 6.533282 1.321987 1.355548 12.115390 4.072718 26 C 3.739938 8.074367 9.904371 4.831552 6.815876 27 C 2.842284 6.701498 8.799423 4.832192 5.590231 28 C 4.878188 8.967287 10.885924 3.509130 7.921989 29 C 4.226582 7.749213 9.887722 3.508719 6.891363 30 C 5.071181 8.820901 10.877378 2.595980 7.953435 31 C 6.475105 9.980681 12.062927 1.158064 9.283664 32 H 3.328745 4.933562 5.913537 10.941457 2.140781 33 H 3.036761 2.721234 4.204784 9.492241 2.159784 34 H 3.998577 3.302576 3.914425 11.070267 2.200621 35 H 2.752494 5.337578 7.093749 9.273282 2.810083 36 H 4.032739 5.492434 6.787034 11.026167 2.769337 37 H 3.215040 6.409250 7.848691 10.085218 3.494375 38 H 3.798847 2.054862 4.152323 9.743710 1.936768 39 H 5.212545 3.575180 4.906200 11.446196 2.725264 40 H 7.583433 5.777001 5.185593 15.052840 4.715123 41 H 7.523154 5.201527 5.603413 13.908892 4.717988 42 H 6.402575 3.226334 2.155260 13.077007 3.916689 43 H 3.358764 7.324507 8.677476 7.724788 5.770808 44 H 7.266232 2.101917 2.151048 12.364434 4.910837 45 H 4.092568 8.464800 10.136951 5.635981 7.100519 46 H 2.470136 5.936631 8.096365 5.651319 4.807445 47 H 5.842890 9.923989 11.780503 3.489069 8.902924 48 H 4.861857 7.898085 10.099416 3.487736 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839905 4.494283 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426069 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853319 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797945 2.527898 3.431192 6.002857 5.394393 22 C 3.914093 4.506861 6.162547 4.777026 2.434704 23 C 5.056935 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573974 7.020011 5.312582 3.585404 25 C 5.598249 3.473945 4.010393 6.516031 6.180356 26 C 6.159376 6.719149 8.317387 6.569560 4.720264 27 C 5.225675 5.826546 7.025382 5.365128 4.128030 28 C 7.354588 7.858948 9.422856 7.643903 5.971500 29 C 6.589080 7.108362 8.299667 6.632220 5.513670 30 C 7.537820 8.027518 9.414132 7.669838 6.301561 31 C 8.921741 9.365554 10.722733 8.981855 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034240 35 H 2.160695 4.172804 3.509393 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227618 2.450271 2.685505 3.766777 3.750384 39 H 3.735667 3.917089 2.133652 3.578355 4.908650 40 H 5.159246 5.044453 3.426079 5.644749 6.480122 41 H 5.604434 5.735430 3.423563 5.339636 6.999261 42 H 4.942136 2.860751 3.752301 6.229770 5.529370 43 H 4.948824 5.364558 7.159266 5.825706 3.494256 44 H 6.457684 4.457045 4.797590 7.243220 7.037840 45 H 6.334158 6.888881 8.583804 6.863594 4.839089 46 H 4.581574 5.217815 6.174402 4.623689 3.728507 47 H 8.291673 8.766775 10.410585 8.612626 6.866392 48 H 7.060890 7.545684 8.551014 6.972864 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767557 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402605 4.184860 6.871083 4.129557 4.804630 22 C 6.652766 7.247261 1.368387 8.008432 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911410 7.745873 1.475047 9.258594 9.117027 25 C 4.534743 4.152853 7.385254 5.131161 4.785205 26 C 9.126269 9.106659 2.508024 10.487707 10.473744 27 C 8.100021 7.516490 2.484482 9.396014 8.888724 28 C 10.322352 10.101148 3.778898 11.675171 11.479557 29 C 9.423557 8.688063 3.763899 10.701176 10.047565 30 C 10.454800 9.913671 4.266649 11.771450 11.286285 31 C 11.808811 11.139382 5.704548 13.109994 12.500599 32 H 2.766072 3.847362 4.314957 3.986233 4.812352 33 H 4.123164 4.470966 3.661026 5.449162 5.722546 34 H 2.941938 4.209913 4.682399 4.229710 5.209676 35 H 4.550427 3.773945 4.072068 5.566394 4.932702 36 H 3.379805 2.959410 5.335496 4.154857 3.803473 37 H 4.573613 4.590054 4.289793 5.531350 5.540833 38 H 3.962456 2.850667 4.918421 5.012228 4.164726 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336157 4.693469 7.096407 3.998032 5.204699 43 H 7.568393 8.282366 2.213758 8.915576 9.545276 44 H 5.408974 4.672095 8.125678 5.877826 5.187690 45 H 9.249605 9.498258 2.735426 10.614456 10.840275 46 H 7.331519 6.551545 2.673655 8.582547 7.912739 47 H 11.258276 11.134488 4.655109 12.620057 12.511602 48 H 9.762791 8.771996 4.633949 10.984689 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756395 8.826559 0.000000 24 C 7.935979 2.536607 9.768552 0.000000 25 C 2.091640 7.702876 5.217585 8.164004 0.000000 26 C 9.019655 3.022338 11.072349 1.401398 9.329280 27 C 8.102224 3.766833 9.714423 1.400883 7.982252 28 C 10.096253 4.404154 12.175171 2.421992 10.203768 29 C 9.283220 4.948127 10.949264 2.422092 8.983941 30 C 10.214393 5.202875 12.118759 2.791739 10.046000 31 C 11.476866 6.616593 13.395764 4.229655 11.165130 32 H 4.769644 4.230353 4.839223 5.697246 5.924817 33 H 3.245561 3.817827 6.101949 4.694180 3.888760 34 H 2.642639 4.446231 5.187800 5.973813 4.134748 35 H 6.321471 4.870490 5.692966 4.864236 6.511046 36 H 5.984253 5.798385 4.301779 6.375708 6.461945 37 H 6.875029 4.677480 5.930371 5.330654 7.535834 38 H 3.770725 5.622567 5.056354 5.623922 3.250711 39 H 4.679918 7.217280 3.372181 7.354275 4.237059 40 H 4.581952 8.525231 2.163095 9.987343 5.830077 41 H 5.641215 9.388979 2.141594 9.781054 5.299115 42 H 1.081186 6.863241 4.882258 8.275341 3.152559 43 H 7.558674 1.079931 9.797257 2.941660 8.489013 44 H 3.136003 8.552049 5.751027 8.775868 1.080514 45 H 9.163872 2.726649 11.317426 2.162043 9.695381 46 H 7.457093 4.031383 8.803726 2.146765 7.220756 47 H 10.970525 5.067832 13.169758 3.406303 11.140368 48 H 9.612613 5.890392 11.101025 3.406751 9.088429 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805412 6.152854 8.075669 7.531881 8.391885 33 H 5.793973 4.974053 6.893722 6.218458 7.075104 34 H 7.004478 6.441810 8.237039 7.763158 8.570204 35 H 6.184696 4.663346 7.125241 5.846759 6.979253 36 H 7.651412 6.350110 8.709230 7.585754 8.679472 37 H 6.461342 5.534590 7.555028 6.775373 7.690666 38 H 6.962712 5.268633 7.825770 6.358748 7.562022 39 H 8.745066 6.945769 9.631626 8.025413 9.311104 40 H 11.158249 10.231461 12.394075 11.563459 12.578622 41 H 11.162327 9.422292 12.094414 10.502069 11.793527 42 H 9.289267 8.602873 10.445446 9.838531 10.693848 43 H 2.915832 4.304332 4.246505 5.302460 5.276730 44 H 9.947875 8.450131 10.721564 9.342904 10.443884 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400804 3.328655 0.000000 34 H 9.948938 2.561722 1.782501 0.000000 35 H 8.227831 3.061641 4.270749 4.700125 0.000000 36 H 9.964093 2.502124 4.748384 4.521420 1.777446 37 H 9.003264 2.487970 4.909419 4.831386 1.774742 38 H 8.742590 4.038741 2.568720 3.507329 3.451260 39 H 10.468098 4.301951 4.513872 4.670640 3.444755 40 H 13.943660 4.520843 6.127501 4.696107 6.452381 41 H 12.943705 5.786637 6.577092 6.217059 5.483996 42 H 12.002999 4.678383 3.636199 2.534513 6.707320 43 H 6.618759 5.166374 4.632644 5.208070 5.933091 44 H 11.474932 6.864968 4.778419 5.186551 7.124941 45 H 4.587305 6.825598 5.997895 7.008169 6.640104 46 H 4.600529 5.593205 4.470914 5.942171 3.822984 47 H 2.674482 8.950905 7.788136 9.076912 8.139953 48 H 2.673190 8.068388 6.704372 8.303146 6.075095 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801582 0.000000 39 H 3.097206 4.633682 2.389004 0.000000 40 H 4.973711 6.199891 5.988071 4.955817 0.000000 41 H 4.461143 6.230690 4.723857 2.501634 4.297755 42 H 6.204789 6.991361 4.582097 5.345881 4.213209 43 H 6.842569 5.654551 6.600928 8.272239 9.366271 44 H 7.148837 8.296944 3.767694 4.597782 6.605417 45 H 7.951032 6.661106 7.482482 9.248830 11.197189 46 H 5.534225 4.945395 4.347667 5.924006 9.469614 47 H 9.689433 8.460522 8.859904 10.691179 13.301842 48 H 7.841347 7.199106 6.451497 8.004088 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127469 0.000000 43 H 10.431396 7.514605 0.000000 44 H 5.501810 4.169017 9.341500 0.000000 45 H 11.600507 9.311766 2.266642 10.393283 0.000000 46 H 8.400486 8.025058 4.774354 7.656996 4.295509 47 H 13.147515 11.272933 4.702307 11.668675 2.461120 48 H 10.446423 10.258379 6.322359 9.332930 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908754397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3263 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2631 2174. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 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 0.000000760 -0.000003195 -0.000001973 2 9 0.000000497 -0.000002412 -0.000000126 3 9 -0.000000319 0.000001281 0.000000709 4 8 -0.000000376 0.000001413 0.000000703 5 7 0.000000041 -0.000001138 0.000003011 6 7 0.000000190 -0.000000217 -0.000001524 7 7 -0.000000313 0.000000178 0.000003984 8 7 -0.000000081 -0.000001162 0.000005371 9 7 -0.000000450 0.000002766 -0.000001244 10 6 0.000000023 -0.000000006 0.000000304 11 6 0.000000170 -0.000000416 -0.000001528 12 6 0.000000241 -0.000001391 0.000001475 13 6 -0.000000132 0.000000353 0.000000450 14 6 -0.000000050 0.000001005 -0.000002742 15 6 0.000000295 -0.000001059 -0.000001701 16 6 0.000000221 -0.000000872 0.000000231 17 6 -0.000000485 0.000001936 0.000000687 18 6 0.000000434 -0.000001110 -0.000001754 19 6 0.000000099 -0.000000601 0.000000275 20 6 -0.000000530 0.000002264 0.000000818 21 6 0.000000222 -0.000002008 0.000003971 22 6 0.000000733 -0.000002728 -0.000002020 23 6 -0.000000250 0.000000975 0.000000621 24 6 0.000000103 -0.000000318 -0.000001646 25 6 -0.000000306 0.000000047 0.000005311 26 6 0.000000293 -0.000001133 -0.000002070 27 6 -0.000000236 0.000001285 -0.000001041 28 6 0.000000230 -0.000000332 -0.000001942 29 6 -0.000000396 0.000002100 -0.000001003 30 6 -0.000000099 0.000001298 -0.000001457 31 6 -0.000000482 0.000002056 -0.000001265 32 1 0.000000428 -0.000001426 -0.000001918 33 1 0.000000186 -0.000001425 0.000001602 34 1 0.000000479 -0.000002603 0.000001046 35 1 -0.000000277 0.000002009 -0.000002399 36 1 -0.000000146 0.000001471 -0.000002665 37 1 0.000000112 0.000000663 -0.000004017 38 1 -0.000000428 0.000001556 0.000001885 39 1 -0.000000661 0.000002893 0.000000857 40 1 0.000000338 -0.000001594 0.000000148 41 1 -0.000000811 0.000003477 0.000001067 42 1 0.000000436 -0.000003145 0.000003512 43 1 0.000000932 -0.000003722 -0.000002099 44 1 -0.000000610 0.000001033 0.000006252 45 1 0.000000668 -0.000002369 -0.000002489 46 1 -0.000000362 0.000001944 -0.000000792 47 1 0.000000351 -0.000000979 -0.000002284 48 1 -0.000000683 0.000003362 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000023 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= -2.09D-11 DEPred=-3.45D-12 R= 6.06D+00 Trust test= 6.06D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 Eigenvalues --- 0.00111 0.00267 0.00367 0.00462 0.00597 Eigenvalues --- 0.00860 0.00939 0.01303 0.01504 0.01517 Eigenvalues --- 0.01615 0.01843 0.01973 0.02083 0.02106 Eigenvalues --- 0.02148 0.02153 0.02187 0.02192 0.02200 Eigenvalues --- 0.02203 0.02213 0.02224 0.02239 0.02266 Eigenvalues --- 0.02276 0.02285 0.02309 0.02312 0.02483 Eigenvalues --- 0.02505 0.02800 0.02889 0.03022 0.04100 Eigenvalues --- 0.04880 0.05146 0.05288 0.05636 0.05697 Eigenvalues --- 0.05734 0.05836 0.06713 0.07070 0.07210 Eigenvalues --- 0.07773 0.08471 0.08830 0.09244 0.12244 Eigenvalues --- 0.14147 0.14956 0.15288 0.15949 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16012 Eigenvalues --- 0.16028 0.16049 0.16101 0.16332 0.17282 Eigenvalues --- 0.17569 0.20242 0.20387 0.20820 0.22053 Eigenvalues --- 0.22482 0.22766 0.23061 0.23737 0.24078 Eigenvalues --- 0.24256 0.24456 0.24922 0.25005 0.25239 Eigenvalues --- 0.25446 0.25975 0.26680 0.26806 0.28036 Eigenvalues --- 0.28475 0.29257 0.29893 0.30980 0.31676 Eigenvalues --- 0.32593 0.33707 0.34068 0.34232 0.34563 Eigenvalues --- 0.34577 0.34614 0.34982 0.35041 0.35233 Eigenvalues --- 0.35455 0.35478 0.35541 0.35615 0.35676 Eigenvalues --- 0.35703 0.35872 0.35933 0.36269 0.36558 Eigenvalues --- 0.37063 0.39782 0.40706 0.42189 0.42628 Eigenvalues --- 0.42954 0.43445 0.44452 0.45950 0.46116 Eigenvalues --- 0.46580 0.46843 0.47282 0.47552 0.47709 Eigenvalues --- 0.48205 0.49393 0.50133 0.50857 0.52314 Eigenvalues --- 0.52916 0.53293 0.55340 0.56569 0.60494 Eigenvalues --- 0.63471 0.65799 1.30172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.63469752D-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= 1.10995435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29657 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00000 1.05770 D12 3.12696 0.00000 0.00000 0.00000 0.00000 3.12696 D13 1.96670 0.00000 0.00000 0.00001 0.00001 1.96670 D14 -2.23902 0.00000 0.00000 0.00001 0.00001 -2.23902 D15 -0.16976 0.00000 0.00000 0.00001 0.00001 -0.16976 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00000 -0.00000 -3.01910 D19 0.12976 -0.00000 0.00000 -0.00000 -0.00000 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00989 -0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12671 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 0.00000 -0.00003 -0.00003 -2.95751 D90 0.18417 -0.00000 0.00000 -0.00003 -0.00003 0.18415 D91 0.19220 -0.00000 0.00000 -0.00003 -0.00003 0.19217 D92 -2.94933 -0.00000 0.00000 -0.00003 -0.00003 -2.94936 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 -0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.746156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549778 2.613154 2 9 0 -3.555807 -0.925778 1.739882 3 9 0 -6.938353 -0.987065 -1.492558 4 8 0 -0.783353 0.307716 -1.220967 5 7 0 -2.204886 2.004742 0.785064 6 7 0 1.569473 -1.036506 0.238546 7 7 0 -1.995509 2.742859 -0.324595 8 7 0 -3.831059 3.466076 0.764905 9 7 0 8.697605 0.778789 -1.731838 10 6 0 -1.506805 -0.179101 -0.116113 11 6 0 -0.867424 -1.537317 0.291543 12 6 0 -1.388672 0.834267 1.047756 13 6 0 -2.976217 -0.397395 -0.489825 14 6 0 -0.783726 -2.490944 -0.902952 15 6 0 0.499032 -1.348835 0.899826 16 6 0 -3.934697 -0.765128 0.452714 17 6 0 -3.419993 -0.236709 -1.803084 18 6 0 2.669532 -0.932282 1.066359 19 6 0 -5.270006 -0.969417 0.152024 20 6 0 -4.751631 -0.432631 -2.158581 21 6 0 -3.307936 2.438368 1.413206 22 6 0 2.416822 -1.173171 2.389459 23 6 0 -5.651478 -0.795726 -1.169781 24 6 0 3.974363 -0.574139 0.479067 25 6 0 -2.994499 3.608087 -0.292219 26 6 0 5.158468 -0.666079 1.222948 27 6 0 4.034982 -0.132640 -0.849044 28 6 0 6.375829 -0.316968 0.660371 29 6 0 5.247867 0.217482 -1.423053 30 6 0 6.421634 0.126963 -0.666853 31 6 0 7.682352 0.488003 -1.256637 32 1 0 -1.519061 -1.968853 1.058441 33 1 0 -0.344500 1.144787 1.133300 34 1 0 -1.720155 0.407363 1.994165 35 1 0 -0.125940 -2.073298 -1.665885 36 1 0 -1.773975 -2.651232 -1.335301 37 1 0 -0.383421 -3.454985 -0.582209 38 1 0 -1.027228 1.242330 -1.341108 39 1 0 -2.694798 0.040887 -2.558927 40 1 0 -5.980316 -1.250630 0.919216 41 1 0 -5.092956 -0.308912 -3.179132 42 1 0 -3.676128 1.985232 2.323188 43 1 0 3.096201 -1.142917 3.228375 44 1 0 -3.115928 4.364880 -1.053816 45 1 0 5.135623 -1.023994 2.246420 46 1 0 3.118273 -0.065571 -1.422792 47 1 0 7.289898 -0.391325 1.238482 48 1 0 5.291620 0.561310 -2.450361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741553 4.679107 0.000000 4 O 4.530785 4.239651 6.295574 0.000000 5 N 4.975747 3.365206 6.045178 2.987443 0.000000 6 N 2.561234 5.341794 8.682296 3.077808 4.877874 7 N 5.885707 4.489487 6.301443 2.864040 1.349073 8 N 7.045472 4.507186 5.880637 4.817410 2.186399 9 N 9.345100 12.849300 15.737175 9.506391 11.256202 10 C 3.802521 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114333 6.351533 2.387238 3.818186 12 C 3.569930 2.876330 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826757 14 C 3.953123 4.137481 6.363075 2.816670 5.008022 15 C 1.744472 4.162499 7.821066 2.981012 4.309388 16 C 5.225809 1.351358 3.585428 3.726013 3.282511 17 C 6.219882 3.611906 3.610861 2.754474 3.633056 18 C 2.534955 6.261671 9.942963 4.323410 5.697824 19 C 6.537324 2.337022 2.342722 4.862739 4.317559 20 C 7.374197 4.107457 2.352176 4.144209 4.592575 21 C 5.820732 3.389047 5.775551 4.225170 1.341384 22 C 1.715217 6.012940 10.130350 5.046714 5.833815 23 C 7.481092 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643087 11.097080 5.128708 6.702790 25 C 7.009252 5.000043 6.173347 4.079729 2.086802 26 C 4.698244 8.733456 12.402019 6.498171 7.844999 27 C 4.972983 8.059261 11.025345 4.852689 6.795195 28 C 6.073532 10.008666 13.503761 7.428563 8.890138 29 C 6.290371 9.424217 12.245804 6.035279 7.975814 30 C 6.755829 10.317460 13.431757 7.228523 8.947121 31 C 8.189495 11.716404 14.696819 8.467699 10.209139 32 H 2.789256 2.387614 6.069615 3.304503 4.041602 33 H 3.266069 3.868808 7.410724 2.536898 2.078901 34 H 3.218257 2.282881 6.428940 3.350314 2.061191 35 H 4.400732 4.967901 6.900646 2.509856 5.192262 36 H 4.818384 3.950806 5.428165 3.122464 5.134172 37 H 3.891541 4.674722 7.063037 3.837431 5.915724 38 H 5.159535 4.537279 6.319378 0.973350 2.547304 39 H 6.419171 4.489492 4.494617 2.348395 3.908839 40 H 6.954874 2.580167 2.608440 5.832431 4.986914 41 H 8.326440 5.190380 2.590350 4.773606 5.422987 42 H 5.678566 2.971313 5.834088 4.872703 2.128557 43 H 2.451321 6.819968 11.090706 6.078809 6.631670 44 H 7.964978 5.999109 6.591415 4.682886 3.127576 45 H 4.423837 8.706733 12.639708 6.987883 8.074149 46 H 4.905135 7.435443 10.098997 3.924635 6.123467 47 H 6.774301 10.870435 14.500228 8.468466 9.802941 48 H 7.116547 9.901846 12.364752 6.203307 8.291507 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050960 2.253730 0.000000 9 N 7.614984 10.962691 13.054603 0.000000 10 C 3.213162 2.969873 4.411991 10.375842 0.000000 11 C 2.488391 4.469016 5.834479 10.047298 1.555552 12 C 3.592385 2.427822 3.601622 10.462419 1.547728 13 C 4.647825 3.293977 4.151086 11.798480 1.531824 14 C 2.992649 5.403296 6.895946 10.063490 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515015 4.082968 4.243971 12.912436 2.561572 17 C 5.450017 3.618413 4.524839 12.160283 2.551367 18 C 1.380677 6.099510 7.854560 6.862604 4.405373 19 C 6.840355 4.972976 4.703169 14.202088 3.854631 20 C 6.787285 4.587314 4.959248 13.510426 3.842506 21 C 6.102761 2.198893 1.322927 12.521123 3.526192 22 C 2.315838 6.493846 7.949705 7.761667 4.760348 23 C 7.360943 5.157716 5.021942 14.446148 4.320736 24 C 2.460718 6.876607 8.793728 5.387720 5.527522 25 C 6.533283 1.321987 1.355548 12.115393 4.072718 26 C 3.739940 8.074350 9.904348 4.831552 6.815871 27 C 2.842281 6.701520 8.799443 4.832192 5.590237 28 C 4.878189 8.967273 10.885904 3.509130 7.921985 29 C 4.226580 7.749234 9.887740 3.508719 6.891368 30 C 5.071181 8.820904 10.877377 2.595980 7.953435 31 C 6.475105 9.980684 12.062926 1.158064 9.283664 32 H 3.328745 4.933561 5.913540 10.941456 2.140781 33 H 3.036760 2.721235 4.204782 9.492240 2.159783 34 H 3.998575 3.302576 3.914425 11.070265 2.200621 35 H 2.752493 5.337576 7.093752 9.273279 2.810083 36 H 4.032739 5.492433 6.787040 11.026164 2.769338 37 H 3.215039 6.409248 7.848695 10.085213 3.494375 38 H 3.798849 2.054861 4.152326 9.743712 1.936768 39 H 5.212546 3.575179 4.906208 11.446197 2.725264 40 H 7.583434 5.776998 5.185599 15.052840 4.715123 41 H 7.523155 5.201526 5.603423 13.908894 4.717988 42 H 6.402574 3.226334 2.155260 13.077003 3.916693 43 H 3.358764 7.324503 8.677466 7.724791 5.770806 44 H 7.266233 2.101917 2.151048 12.364438 4.910837 45 H 4.092572 8.464770 10.136913 5.635981 7.100511 46 H 2.470130 5.936673 8.096405 5.651319 4.807457 47 H 5.842892 9.923965 11.780471 3.489069 8.902918 48 H 4.861854 7.898119 10.099450 3.487736 7.226030 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839907 4.494282 17 C 3.548894 3.660676 1.395495 3.583534 4.888895 18 C 3.671031 4.426066 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853321 5.829662 20 C 4.723399 4.816132 2.436818 4.643009 6.145140 21 C 4.797947 2.527898 3.431197 6.002861 5.394392 22 C 3.914093 4.506856 6.162546 4.777028 2.434704 23 C 5.056935 5.074039 2.788912 5.161392 6.512908 24 C 4.940221 5.573972 7.020011 5.312582 3.585404 25 C 5.598250 3.473945 4.010395 6.516033 6.180356 26 C 6.159379 6.719135 8.317384 6.569570 4.720265 27 C 5.225672 5.826559 7.025386 5.365114 4.128028 28 C 7.354590 7.858936 9.422854 7.643910 5.971501 29 C 6.589077 7.108373 8.299671 6.632208 5.513668 30 C 7.537820 8.027518 9.414133 7.669836 6.301561 31 C 8.921740 9.365553 10.722733 8.981853 7.721682 32 H 1.094982 2.806172 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642764 34 H 2.721737 1.089870 2.897505 4.203614 3.034238 35 H 2.160695 4.172803 3.509395 1.090494 2.738304 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722319 38 H 3.227619 2.450271 2.685505 3.766776 3.750385 39 H 3.735667 3.917089 2.133652 3.578354 4.908650 40 H 5.159246 5.044454 3.426079 5.644752 6.480121 41 H 5.604434 5.735431 3.423563 5.339637 6.999261 42 H 4.942140 2.860751 3.752309 6.229776 5.529369 43 H 4.948823 5.364553 7.159264 5.825707 3.494256 44 H 6.457684 4.457045 4.797590 7.243221 7.037840 45 H 6.334163 6.888857 8.583799 6.863612 4.839092 46 H 4.581568 5.217842 6.174410 4.623663 3.728504 47 H 8.291676 8.766757 10.410581 8.612638 6.866394 48 H 7.060886 7.545703 8.551020 6.972844 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767558 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402611 4.184867 6.871078 4.129564 4.804638 22 C 6.652764 7.247260 1.368387 8.008429 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745874 1.475047 9.258594 9.117028 25 C 4.534744 4.152856 7.385252 5.131162 4.785208 26 C 9.126265 9.106657 2.508024 10.487705 10.473743 27 C 8.100024 7.516493 2.484482 9.396017 8.888727 28 C 10.322350 10.101147 3.778898 11.675169 11.479557 29 C 9.423560 8.688066 3.763899 10.701179 10.047567 30 C 10.454800 9.913672 4.266649 11.771451 11.286286 31 C 11.808811 11.139383 5.704549 13.109994 12.500600 32 H 2.766072 3.847361 4.314957 3.986232 4.812350 33 H 4.123164 4.470966 3.661022 5.449162 5.722546 34 H 2.941939 4.209914 4.682395 4.229711 5.209677 35 H 4.550429 3.773946 4.072068 5.566396 4.932703 36 H 3.379808 2.959411 5.335496 4.154860 3.803474 37 H 4.573615 4.590055 4.289793 5.531352 5.540833 38 H 3.962455 2.850666 4.918422 5.012228 4.164725 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336167 4.693479 7.096401 3.998043 5.204711 43 H 7.568390 8.282364 2.213758 8.915573 9.545274 44 H 5.408974 4.672096 8.125677 5.877826 5.187692 45 H 9.249600 9.498256 2.735427 10.614452 10.840274 46 H 7.331527 6.551551 2.673655 8.582552 7.912744 47 H 11.258271 11.134486 4.655109 12.620054 12.511601 48 H 9.762797 8.772001 4.633949 10.984693 10.096532 21 22 23 24 25 21 C 0.000000 22 C 6.838796 0.000000 23 C 4.756404 8.826557 0.000000 24 C 7.935975 2.536607 9.768553 0.000000 25 C 2.091640 7.702871 5.217587 8.164003 0.000000 26 C 9.019633 3.022336 11.072348 1.401398 9.329261 27 C 8.102241 3.766836 9.714426 1.400883 7.982274 28 C 10.096234 4.404154 12.175170 2.421992 10.203751 29 C 9.283235 4.948129 10.949267 2.422092 8.983962 30 C 10.214390 5.202876 12.118759 2.791740 10.046001 31 C 11.476864 6.616594 13.395765 4.229656 11.165132 32 H 4.769647 4.230353 4.839222 5.697246 5.924817 33 H 3.245559 3.817821 6.101950 4.694178 3.888759 34 H 2.642639 4.446225 5.187801 5.973810 4.134748 35 H 6.321474 4.870490 5.692968 4.864235 6.511047 36 H 5.984259 5.798386 4.301782 6.375707 6.461947 37 H 6.875033 4.677482 5.930373 5.330653 7.535835 38 H 3.770727 5.622566 5.056353 5.623923 3.250712 39 H 4.679925 7.217279 3.372181 7.354276 4.237063 40 H 4.581959 8.525229 2.163095 9.987342 5.830077 41 H 5.641224 9.388978 2.141594 9.781055 5.299119 42 H 1.081186 6.863231 4.882271 8.275335 3.152559 43 H 7.558664 1.079931 9.797255 2.941662 8.489007 44 H 3.136003 8.552045 5.751028 8.775868 1.080514 45 H 9.163836 2.726646 11.317424 2.162044 9.695347 46 H 7.457128 4.031386 8.803731 2.146765 7.220799 47 H 10.970495 5.067830 13.169756 3.406303 11.140339 48 H 9.612641 5.890395 11.101029 3.406752 9.088465 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805415 6.152851 8.075671 7.531878 8.391885 33 H 5.793956 4.974069 6.893707 6.218472 7.075103 34 H 7.004463 6.441820 8.237027 7.763166 8.570202 35 H 6.184706 4.663331 7.125248 5.846746 6.979250 36 H 7.651421 6.350098 8.709236 7.585742 8.679470 37 H 6.461356 5.534570 7.555039 6.775355 7.690663 38 H 6.962704 5.268647 7.825764 6.358761 7.562024 39 H 8.745065 6.945773 9.631626 8.025417 9.311106 40 H 11.158246 10.231463 12.394072 11.563462 12.578622 41 H 11.162328 9.422295 12.094414 10.502072 11.793528 42 H 9.289244 8.602886 10.445425 9.838543 10.693844 43 H 2.915829 4.304336 4.246504 5.302464 5.276732 44 H 9.947855 8.450156 10.721547 9.342928 10.443886 45 H 1.084491 3.404089 2.133904 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400803 3.328656 0.000000 34 H 9.948936 2.561723 1.782501 0.000000 35 H 8.227828 3.061641 4.270746 4.700125 0.000000 36 H 9.964090 2.502124 4.748384 4.521421 1.777446 37 H 9.003260 2.487970 4.909418 4.831386 1.774742 38 H 8.742593 4.038741 2.568721 3.507330 3.451259 39 H 10.468100 4.301949 4.513872 4.670641 3.444755 40 H 13.943660 4.520843 6.127502 4.696108 6.452383 41 H 12.943706 5.786635 6.577092 6.217060 5.483997 42 H 12.002995 4.678388 3.636197 2.534513 6.707325 43 H 6.618761 5.166374 4.632639 5.208063 5.933092 44 H 11.474936 6.864968 4.778419 5.186551 7.124942 45 H 4.587305 6.825605 5.997866 7.008146 6.640122 46 H 4.600529 5.593198 4.470947 5.942192 3.822954 47 H 2.674482 8.950909 7.788114 9.076894 8.139965 48 H 2.673190 8.068383 6.704395 8.303162 6.075074 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801581 0.000000 39 H 3.097205 4.633681 2.389004 0.000000 40 H 4.973714 6.199894 5.988070 4.955817 0.000000 41 H 4.461143 6.230690 4.723857 2.501634 4.297755 42 H 6.204798 6.991366 4.582099 5.345889 4.213220 43 H 6.842570 5.654553 6.600927 8.272238 9.366268 44 H 7.148839 8.296945 3.767695 4.597785 6.605417 45 H 7.951049 6.661134 7.482467 9.248829 11.197184 46 H 5.534202 4.945358 4.347696 5.924013 9.469619 47 H 9.689444 8.460541 8.859892 10.691177 13.301838 48 H 7.841328 7.199077 6.451518 8.004093 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127480 0.000000 43 H 10.431394 7.514593 0.000000 44 H 5.501813 4.169017 9.341495 0.000000 45 H 11.600508 9.311728 2.266632 10.393248 0.000000 46 H 8.400489 8.025088 4.774360 7.657043 4.295509 47 H 13.147515 11.272902 4.702303 11.668647 2.461119 48 H 10.446426 10.258403 6.322365 9.332971 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907992771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2409. 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 4.22D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1452 428. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000913 -0.000003100 -0.000001992 2 9 0.000000522 -0.000002415 -0.000000065 3 9 -0.000000397 0.000001271 0.000000690 4 8 -0.000000324 0.000001403 0.000000657 5 7 -0.000000138 -0.000001202 0.000003274 6 7 -0.000000006 -0.000000228 -0.000001700 7 7 -0.000000188 0.000000200 0.000003960 8 7 -0.000000028 -0.000001403 0.000005283 9 7 -0.000000621 0.000002713 -0.000001170 10 6 -0.000000061 0.000000001 0.000000275 11 6 0.000000184 -0.000000456 -0.000001557 12 6 0.000000235 -0.000001362 0.000001452 13 6 -0.000000197 0.000000333 0.000000338 14 6 -0.000000065 0.000001038 -0.000002723 15 6 0.000000421 -0.000001047 -0.000001704 16 6 0.000000283 -0.000000834 0.000000107 17 6 -0.000000398 0.000001917 0.000000814 18 6 0.000000184 -0.000001164 -0.000001513 19 6 0.000000047 -0.000000609 0.000000276 20 6 -0.000000473 0.000002268 0.000000790 21 6 0.000000306 -0.000001922 0.000003897 22 6 0.000000663 -0.000002807 -0.000001830 23 6 -0.000000187 0.000000975 0.000000702 24 6 0.000000239 -0.000000305 -0.000001652 25 6 -0.000000464 0.000000258 0.000005358 26 6 0.000000609 -0.000001140 -0.000002005 27 6 -0.000000193 0.000001425 -0.000001314 28 6 0.000000151 -0.000000355 -0.000002055 29 6 -0.000000330 0.000002136 -0.000000956 30 6 -0.000000316 0.000001216 -0.000001289 31 6 -0.000000177 0.000002148 -0.000001411 32 1 0.000000428 -0.000001449 -0.000001891 33 1 0.000000234 -0.000001422 0.000001620 34 1 0.000000474 -0.000002589 0.000001038 35 1 -0.000000285 0.000002000 -0.000002393 36 1 -0.000000154 0.000001476 -0.000002672 37 1 0.000000108 0.000000654 -0.000004018 38 1 -0.000000435 0.000001533 0.000001898 39 1 -0.000000702 0.000002895 0.000000876 40 1 0.000000341 -0.000001596 0.000000152 41 1 -0.000000823 0.000003479 0.000001048 42 1 0.000000452 -0.000003134 0.000003442 43 1 0.000000916 -0.000003733 -0.000002152 44 1 -0.000000598 0.000001014 0.000006253 45 1 0.000000634 -0.000002427 -0.000002488 46 1 -0.000000411 0.000001972 -0.000000778 47 1 0.000000326 -0.000001021 -0.000002295 48 1 -0.000000703 0.000003394 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000059 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= 2.82D-11 DEPred=-3.75D-12 R=-7.53D+00 Trust test=-7.53D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00147 0.00262 0.00315 0.00465 0.00594 Eigenvalues --- 0.00870 0.00942 0.01298 0.01503 0.01515 Eigenvalues --- 0.01627 0.01844 0.01981 0.02083 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02192 0.02200 Eigenvalues --- 0.02203 0.02213 0.02224 0.02239 0.02264 Eigenvalues --- 0.02275 0.02286 0.02310 0.02313 0.02483 Eigenvalues --- 0.02505 0.02805 0.02934 0.03021 0.04098 Eigenvalues --- 0.04883 0.05163 0.05290 0.05635 0.05693 Eigenvalues --- 0.05729 0.05856 0.06696 0.07038 0.07188 Eigenvalues --- 0.07779 0.08473 0.08818 0.09249 0.12287 Eigenvalues --- 0.14177 0.14937 0.15306 0.15951 0.15989 Eigenvalues --- 0.16000 0.16002 0.16006 0.16011 0.16012 Eigenvalues --- 0.16040 0.16048 0.16101 0.16330 0.17285 Eigenvalues --- 0.17602 0.20313 0.20437 0.20832 0.22052 Eigenvalues --- 0.22479 0.22772 0.23066 0.23723 0.24080 Eigenvalues --- 0.24254 0.24446 0.24922 0.25006 0.25230 Eigenvalues --- 0.25456 0.25978 0.26686 0.26801 0.28025 Eigenvalues --- 0.28453 0.29253 0.29900 0.30964 0.31679 Eigenvalues --- 0.32573 0.33712 0.34042 0.34144 0.34562 Eigenvalues --- 0.34577 0.34595 0.34979 0.35014 0.35273 Eigenvalues --- 0.35453 0.35479 0.35540 0.35616 0.35672 Eigenvalues --- 0.35703 0.35874 0.35930 0.36256 0.36520 Eigenvalues --- 0.37035 0.39868 0.40718 0.42200 0.42665 Eigenvalues --- 0.42964 0.43448 0.44429 0.45956 0.46151 Eigenvalues --- 0.46604 0.46911 0.47290 0.47554 0.47706 Eigenvalues --- 0.48219 0.49375 0.50125 0.50791 0.52363 Eigenvalues --- 0.52915 0.53294 0.55359 0.56575 0.60504 Eigenvalues --- 0.63500 0.65654 1.30256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.98818536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20948 0.79052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 -0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93957 0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 0.00000 -0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 0.00000 1.89915 A23 1.87770 0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11377 0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 0.00000 0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 0.00000 0.00000 -1.01976 D11 1.05770 -0.00000 -0.00000 0.00000 0.00000 1.05770 D12 3.12696 0.00000 -0.00000 0.00000 0.00000 3.12696 D13 1.96670 -0.00000 -0.00001 0.00001 0.00000 1.96671 D14 -2.23902 -0.00000 -0.00000 0.00001 0.00000 -2.23901 D15 -0.16976 -0.00000 -0.00000 0.00001 0.00000 -0.16975 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 -0.00000 -0.00000 -3.01911 D19 0.12975 -0.00000 0.00000 -0.00001 -0.00000 0.12975 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D21 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 -0.00000 0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 -0.00000 0.00000 -0.00000 1.22383 D32 -3.00988 0.00000 -0.00000 0.00000 -0.00000 -3.00988 D33 -2.99581 -0.00000 -0.00000 0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 0.00000 -0.00000 1.20721 D36 1.16423 0.00000 -0.00000 0.00000 -0.00000 1.16423 D37 -2.96542 -0.00000 -0.00000 0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 -0.00000 0.00000 0.00000 -0.91594 D39 1.29037 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 0.00000 -0.00000 0.09974 D50 1.18182 0.00000 -0.00000 0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 -0.00000 0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 -0.00000 2.20573 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 0.00000 2.96504 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12671 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95751 0.00000 0.00002 0.00000 0.00003 -2.95748 D90 0.18415 0.00000 0.00002 0.00000 0.00003 0.18417 D91 0.19217 0.00000 0.00002 0.00000 0.00003 0.19220 D92 -2.94936 0.00000 0.00002 0.00000 0.00003 -2.94933 D93 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.851074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549774 2.613156 2 9 0 -3.555807 -0.925774 1.739884 3 9 0 -6.938354 -0.987070 -1.492555 4 8 0 -0.783353 0.307712 -1.220969 5 7 0 -2.204886 2.004744 0.785057 6 7 0 1.569472 -1.036505 0.238548 7 7 0 -1.995508 2.742857 -0.324604 8 7 0 -3.831056 3.466081 0.764895 9 7 0 8.697604 0.778793 -1.731836 10 6 0 -1.506805 -0.179102 -0.116114 11 6 0 -0.867424 -1.537317 0.291547 12 6 0 -1.388672 0.834270 1.047753 13 6 0 -2.976217 -0.397397 -0.489824 14 6 0 -0.783726 -2.490947 -0.902945 15 6 0 0.499032 -1.348833 0.899828 16 6 0 -3.934697 -0.765128 0.452716 17 6 0 -3.419993 -0.236715 -1.803084 18 6 0 2.669532 -0.932281 1.066360 19 6 0 -5.270006 -0.969418 0.152027 20 6 0 -4.751632 -0.432638 -2.158579 21 6 0 -3.307934 2.438374 1.413199 22 6 0 2.416822 -1.173169 2.389461 23 6 0 -5.651478 -0.795730 -1.169779 24 6 0 3.974363 -0.574138 0.479067 25 6 0 -2.994497 3.608087 -0.292230 26 6 0 5.158472 -0.666107 1.222939 27 6 0 4.034978 -0.132610 -0.849033 28 6 0 6.375832 -0.316994 0.660362 29 6 0 5.247862 0.217514 -1.423042 30 6 0 6.421633 0.126966 -0.666852 31 6 0 7.682351 0.488006 -1.256635 32 1 0 -1.519061 -1.968851 1.058446 33 1 0 -0.344500 1.144789 1.133296 34 1 0 -1.720156 0.407368 1.994162 35 1 0 -0.125941 -2.073305 -1.665880 36 1 0 -1.773976 -2.651237 -1.335294 37 1 0 -0.383422 -3.454988 -0.582199 38 1 0 -1.027228 1.242325 -1.341112 39 1 0 -2.694799 0.040878 -2.558928 40 1 0 -5.980316 -1.250628 0.919220 41 1 0 -5.092957 -0.308922 -3.179131 42 1 0 -3.676126 1.985241 2.323182 43 1 0 3.096202 -1.142912 3.228376 44 1 0 -3.115925 4.364878 -1.053829 45 1 0 5.135629 -1.024046 2.246403 46 1 0 3.118266 -0.065520 -1.422775 47 1 0 7.289904 -0.391374 1.238466 48 1 0 5.291613 0.561365 -2.450343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741553 4.679107 0.000000 4 O 4.530786 4.239651 6.295574 0.000000 5 N 4.975750 3.365207 6.045178 2.987443 0.000000 6 N 2.561234 5.341794 8.682296 3.077807 4.877873 7 N 5.885709 4.489488 6.301443 2.864040 1.349073 8 N 7.045475 4.507190 5.880641 4.817411 2.186399 9 N 9.345099 12.849299 15.737176 9.506390 11.256198 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818186 12 C 3.569932 2.876330 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137480 6.363075 2.816670 5.008022 15 C 1.744472 4.162499 7.821066 2.981013 4.309388 16 C 5.225809 1.351358 3.585428 3.726013 3.282511 17 C 6.219883 3.611906 3.610861 2.754474 3.633056 18 C 2.534955 6.261671 9.942963 4.323411 5.697824 19 C 6.537325 2.337022 2.342722 4.862739 4.317560 20 C 7.374198 4.107457 2.352176 4.144209 4.592574 21 C 5.820734 3.389050 5.775553 4.225171 1.341384 22 C 1.715217 6.012941 10.130350 5.046715 5.833818 23 C 7.481093 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643087 11.097081 5.128708 6.702789 25 C 7.009254 5.000046 6.173350 4.079729 2.086802 26 C 4.698244 8.733459 12.402020 6.498176 7.845012 27 C 4.972982 8.059257 11.025345 4.852683 6.795177 28 C 6.073532 10.008668 13.503762 7.428567 8.890149 29 C 6.290370 9.424213 12.245804 6.035273 7.975797 30 C 6.755828 10.317459 13.431758 7.228523 8.947118 31 C 8.189494 11.716403 14.696820 8.467699 10.209136 32 H 2.789255 2.387614 6.069616 3.304503 4.041603 33 H 3.266071 3.868808 7.410724 2.536899 2.078901 34 H 3.218260 2.282880 6.428938 3.350314 2.061191 35 H 4.400731 4.967901 6.900646 2.509856 5.192262 36 H 4.818383 3.950805 5.428165 3.122464 5.134172 37 H 3.891539 4.674722 7.063037 3.837431 5.915724 38 H 5.159536 4.537280 6.319378 0.973350 2.547304 39 H 6.419172 4.489492 4.494617 2.348395 3.908838 40 H 6.954875 2.580167 2.608440 5.832431 4.986914 41 H 8.326441 5.190380 2.590350 4.773606 5.422987 42 H 5.678569 2.971316 5.834090 4.872704 2.128557 43 H 2.451321 6.819970 11.090707 6.078810 6.631672 44 H 7.964980 5.999111 6.591419 4.682887 3.127575 45 H 4.423837 8.706738 12.639709 6.987890 8.074173 46 H 4.905134 7.435435 10.098996 3.924622 6.123435 47 H 6.774302 10.870440 14.500229 8.468472 9.802959 48 H 7.116546 9.901839 12.364752 6.203298 8.291481 6 7 8 9 10 6 N 0.000000 7 N 5.225878 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614984 10.962687 13.054597 0.000000 10 C 3.213162 2.969873 4.411992 10.375842 0.000000 11 C 2.488391 4.469016 5.834480 10.047299 1.555552 12 C 3.592385 2.427822 3.601622 10.462417 1.547728 13 C 4.647825 3.293977 4.151089 11.798480 1.531824 14 C 2.992650 5.403296 6.895948 10.063493 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515015 4.082969 4.243975 12.912435 2.561572 17 C 5.450017 3.618413 4.524841 12.160284 2.551367 18 C 1.380677 6.099511 7.854560 6.862604 4.405374 19 C 6.840354 4.972977 4.703173 14.202088 3.854631 20 C 6.787285 4.587315 4.959252 13.510427 3.842506 21 C 6.102760 2.198893 1.322927 12.521118 3.526193 22 C 2.315838 6.493849 7.949707 7.761666 4.760349 23 C 7.360943 5.157717 5.021946 14.446149 4.320736 24 C 2.460718 6.876606 8.793727 5.387720 5.527522 25 C 6.533282 1.321987 1.355548 12.115387 4.072719 26 C 3.739938 8.074364 9.904362 4.831552 6.815875 27 C 2.842284 6.701500 8.799422 4.832192 5.590232 28 C 4.878188 8.967284 10.885915 3.509130 7.921988 29 C 4.226582 7.749215 9.887720 3.508719 6.891363 30 C 5.071181 8.820901 10.877372 2.595980 7.953435 31 C 6.475105 9.980681 12.062920 1.158064 9.283663 32 H 3.328745 4.933561 5.913542 10.941457 2.140781 33 H 3.036759 2.721236 4.204782 9.492238 2.159784 34 H 3.998576 3.302576 3.914424 11.070264 2.200621 35 H 2.752494 5.337576 7.093754 9.273282 2.810083 36 H 4.032739 5.492433 6.787043 11.026167 2.769338 37 H 3.215040 6.409248 7.848697 10.085217 3.494375 38 H 3.798848 2.054861 4.152326 9.743710 1.936768 39 H 5.212546 3.575178 4.906210 11.446198 2.725264 40 H 7.583433 5.776999 5.185603 15.052840 4.715123 41 H 7.523155 5.201526 5.603426 13.908895 4.717988 42 H 6.402574 3.226334 2.155260 13.076998 3.916694 43 H 3.358764 7.324505 8.677468 7.724788 5.770807 44 H 7.266232 2.101917 2.151048 12.364431 4.910838 45 H 4.092568 8.464795 10.136940 5.635981 7.100518 46 H 2.470135 5.936636 8.096368 5.651319 4.807447 47 H 5.842890 9.923985 11.780491 3.489069 8.902923 48 H 4.861857 7.898089 10.099417 3.487736 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839907 4.494282 17 C 3.548894 3.660675 1.395495 3.583534 4.888895 18 C 3.671031 4.426067 5.880672 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853321 5.829662 20 C 4.723400 4.816131 2.436818 4.643009 6.145140 21 C 4.797948 2.527898 3.431200 6.002862 5.394393 22 C 3.914093 4.506859 6.162546 4.777027 2.434704 23 C 5.056935 5.074038 2.788912 5.161392 6.512908 24 C 4.940221 5.573972 7.020011 5.312583 3.585403 25 C 5.598251 3.473945 4.010397 6.516034 6.180356 26 C 6.159377 6.719145 8.317387 6.569562 4.720264 27 C 5.225675 5.826546 7.025383 5.365126 4.128030 28 C 7.354589 7.858944 9.422856 7.643905 5.971500 29 C 6.589080 7.108361 8.299668 6.632218 5.513670 30 C 7.537820 8.027516 9.414133 7.669838 6.301561 31 C 8.921741 9.365552 10.722733 8.981855 7.721682 32 H 1.094982 2.806172 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642764 34 H 2.721737 1.089870 2.897504 4.203613 3.034239 35 H 2.160695 4.172803 3.509394 1.090494 2.738304 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722319 38 H 3.227619 2.450271 2.685505 3.766776 3.750385 39 H 3.735667 3.917089 2.133652 3.578354 4.908651 40 H 5.159246 5.044453 3.426079 5.644751 6.480121 41 H 5.604434 5.735430 3.423563 5.339637 6.999262 42 H 4.942141 2.860751 3.752311 6.229777 5.529370 43 H 4.948824 5.364556 7.159265 5.825706 3.494257 44 H 6.457685 4.457045 4.797592 7.243222 7.037840 45 H 6.334159 6.888876 8.583804 6.863597 4.839089 46 H 4.581573 5.217817 6.174404 4.623685 3.728507 47 H 8.291674 8.766770 10.410584 8.612628 6.866392 48 H 7.060890 7.545685 8.551016 6.972861 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767558 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402613 4.184869 6.871078 4.129567 4.804640 22 C 6.652764 7.247261 1.368387 8.008430 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745875 1.475047 9.258594 9.117028 25 C 4.534746 4.152858 7.385252 5.131165 4.785211 26 C 9.126267 9.106659 2.508024 10.487707 10.473745 27 C 8.100021 7.516492 2.484482 9.396015 8.888726 28 C 10.322352 10.101149 3.778898 11.675170 11.479559 29 C 9.423557 8.688065 3.763899 10.701177 10.047567 30 C 10.454800 9.913672 4.266649 11.771451 11.286287 31 C 11.808811 11.139384 5.704548 13.109994 12.500601 32 H 2.766072 3.847361 4.314957 3.986233 4.812351 33 H 4.123164 4.470966 3.661023 5.449162 5.722546 34 H 2.941937 4.209913 4.682397 4.229709 5.209676 35 H 4.550428 3.773946 4.072068 5.566395 4.932703 36 H 3.379807 2.959411 5.335496 4.154860 3.803474 37 H 4.573615 4.590055 4.289793 5.531352 5.540833 38 H 3.962456 2.850667 4.918422 5.012228 4.164725 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336170 4.693480 7.096402 3.998046 5.204712 43 H 7.568391 8.282365 2.213758 8.915574 9.545275 44 H 5.408976 4.672099 8.125676 5.877829 5.187695 45 H 9.249604 9.498258 2.735426 10.614454 10.840276 46 H 7.331520 6.551547 2.673655 8.582548 7.912741 47 H 11.258275 11.134489 4.655109 12.620056 12.511603 48 H 9.762792 8.771998 4.633949 10.984690 10.096531 21 22 23 24 25 21 C 0.000000 22 C 6.838798 0.000000 23 C 4.756406 8.826558 0.000000 24 C 7.935974 2.536607 9.768553 0.000000 25 C 2.091640 7.702873 5.217590 8.164001 0.000000 26 C 9.019646 3.022338 11.072349 1.401398 9.329275 27 C 8.102222 3.766834 9.714425 1.400883 7.982253 28 C 10.096244 4.404154 12.175172 2.421992 10.203762 29 C 9.283217 4.948127 10.949266 2.422092 8.983941 30 C 10.214387 5.202875 12.118760 2.791739 10.045997 31 C 11.476860 6.616593 13.395765 4.229655 11.165127 32 H 4.769648 4.230353 4.839222 5.697246 5.924818 33 H 3.245559 3.817824 6.101950 4.694177 3.888759 34 H 2.642639 4.446229 5.187800 5.973811 4.134747 35 H 6.321475 4.870490 5.692968 4.864236 6.511047 36 H 5.984260 5.798385 4.301781 6.375708 6.461949 37 H 6.875034 4.677481 5.930373 5.330654 7.535836 38 H 3.770727 5.622568 5.056354 5.623923 3.250712 39 H 4.679926 7.217280 3.372181 7.354277 4.237064 40 H 4.581962 8.525229 2.163095 9.987342 5.830080 41 H 5.641226 9.388978 2.141594 9.781055 5.299122 42 H 1.081186 6.863233 4.882273 8.275335 3.152559 43 H 7.558666 1.079931 9.797255 2.941660 8.489009 44 H 3.136003 8.552047 5.751031 8.775867 1.080514 45 H 9.163861 2.726649 11.317426 2.162043 9.695374 46 H 7.457095 4.031383 8.803728 2.146765 7.220761 47 H 10.970514 5.067832 13.169758 3.406303 11.140360 48 H 9.612613 5.890392 11.101027 3.406751 9.088431 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152854 8.075669 7.531880 8.391885 33 H 5.793969 4.974053 6.893717 6.218458 7.075101 34 H 7.004474 6.441809 8.237035 7.763157 8.570202 35 H 6.184698 4.663344 7.125242 5.846757 6.979253 36 H 7.651414 6.350109 8.709231 7.585752 8.679473 37 H 6.461344 5.534587 7.555030 6.775370 7.690666 38 H 6.962711 5.268635 7.825770 6.358750 7.562023 39 H 8.745067 6.945771 9.631628 8.025416 9.311106 40 H 11.158248 10.231461 12.394074 11.563460 12.578622 41 H 11.162329 9.422295 12.094416 10.502072 11.793529 42 H 9.289257 8.602870 10.445435 9.838527 10.693841 43 H 2.915831 4.304332 4.246505 5.302460 5.276730 44 H 9.947870 8.450133 10.721559 9.342905 10.443882 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400801 3.328656 0.000000 34 H 9.948936 2.561722 1.782501 0.000000 35 H 8.227831 3.061641 4.270747 4.700125 0.000000 36 H 9.964093 2.502124 4.748384 4.521420 1.777446 37 H 9.003263 2.487970 4.909418 4.831386 1.774742 38 H 8.742591 4.038741 2.568721 3.507329 3.451259 39 H 10.468100 4.301949 4.513872 4.670640 3.444755 40 H 13.943660 4.520843 6.127501 4.696106 6.452383 41 H 12.943708 5.786636 6.577093 6.217059 5.483997 42 H 12.002991 4.678389 3.636196 2.534513 6.707326 43 H 6.618759 5.166374 4.632641 5.208067 5.933091 44 H 11.474930 6.864970 4.778419 5.186551 7.124943 45 H 4.587305 6.825599 5.997889 7.008164 6.640107 46 H 4.600529 5.593203 4.470916 5.942172 3.822980 47 H 2.674482 8.950905 7.788131 9.076907 8.139955 48 H 2.673190 8.068387 6.704373 8.303146 6.075092 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801581 0.000000 39 H 3.097205 4.633681 2.389004 0.000000 40 H 4.973714 6.199894 5.988071 4.955817 0.000000 41 H 4.461144 6.230690 4.723857 2.501634 4.297755 42 H 6.204800 6.991368 4.582099 5.345890 4.213223 43 H 6.842570 5.654552 6.600928 8.272239 9.366268 44 H 7.148840 8.296946 3.767695 4.597787 6.605420 45 H 7.951035 6.661111 7.482481 9.248831 11.197187 46 H 5.534222 4.945389 4.347671 5.924009 9.469615 47 H 9.689435 8.460525 8.859903 10.691180 13.301841 48 H 7.841345 7.199102 6.451500 8.004091 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127482 0.000000 43 H 10.431395 7.514596 0.000000 44 H 5.501816 4.169017 9.341496 0.000000 45 H 11.600508 9.311753 2.266641 10.393276 0.000000 46 H 8.400488 8.025059 4.774354 7.657002 4.295509 47 H 13.147517 11.272920 4.702306 11.668668 2.461120 48 H 10.446426 10.258377 6.322359 9.332934 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906988762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000766 -0.000003152 -0.000001955 2 9 0.000000533 -0.000002421 -0.000000081 3 9 -0.000000305 0.000001281 0.000000719 4 8 -0.000000338 0.000001401 0.000000691 5 7 0.000000080 -0.000001121 0.000003110 6 7 0.000000122 -0.000000187 -0.000001529 7 7 -0.000000293 0.000000298 0.000003997 8 7 -0.000000109 -0.000001269 0.000005330 9 7 -0.000000488 0.000002749 -0.000001236 10 6 -0.000000015 0.000000009 0.000000268 11 6 0.000000203 -0.000000456 -0.000001534 12 6 0.000000209 -0.000001430 0.000001499 13 6 -0.000000062 0.000000361 0.000000383 14 6 -0.000000049 0.000001035 -0.000002727 15 6 0.000000389 -0.000001081 -0.000001715 16 6 0.000000133 -0.000000878 0.000000207 17 6 -0.000000461 0.000001928 0.000000696 18 6 0.000000319 -0.000001104 -0.000001835 19 6 0.000000109 -0.000000610 0.000000294 20 6 -0.000000547 0.000002258 0.000000835 21 6 0.000000140 -0.000002013 0.000003977 22 6 0.000000725 -0.000002774 -0.000001951 23 6 -0.000000245 0.000000982 0.000000607 24 6 0.000000166 -0.000000302 -0.000001632 25 6 -0.000000285 0.000000076 0.000005268 26 6 0.000000354 -0.000001089 -0.000002048 27 6 -0.000000210 0.000001272 -0.000001106 28 6 0.000000190 -0.000000290 -0.000001981 29 6 -0.000000338 0.000002059 -0.000000993 30 6 -0.000000123 0.000001293 -0.000001462 31 6 -0.000000496 0.000002055 -0.000001242 32 1 0.000000418 -0.000001430 -0.000001905 33 1 0.000000210 -0.000001432 0.000001590 34 1 0.000000490 -0.000002585 0.000001058 35 1 -0.000000284 0.000002000 -0.000002395 36 1 -0.000000156 0.000001476 -0.000002671 37 1 0.000000104 0.000000663 -0.000004016 38 1 -0.000000449 0.000001534 0.000001898 39 1 -0.000000678 0.000002906 0.000000862 40 1 0.000000335 -0.000001597 0.000000138 41 1 -0.000000808 0.000003483 0.000001062 42 1 0.000000455 -0.000003143 0.000003489 43 1 0.000000938 -0.000003739 -0.000002077 44 1 -0.000000609 0.000001035 0.000006256 45 1 0.000000660 -0.000002330 -0.000002473 46 1 -0.000000357 0.000001904 -0.000000805 47 1 0.000000341 -0.000000941 -0.000002257 48 1 -0.000000686 0.000003315 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000064 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 107 DE= -2.27D-12 DEPred=-1.85D-11 R= 1.23D-01 Trust test= 1.23D-01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00048 0.00276 0.00419 0.00447 0.00606 Eigenvalues --- 0.00889 0.00943 0.01362 0.01507 0.01545 Eigenvalues --- 0.01621 0.01844 0.01976 0.02084 0.02106 Eigenvalues --- 0.02148 0.02153 0.02187 0.02193 0.02200 Eigenvalues --- 0.02202 0.02213 0.02225 0.02239 0.02270 Eigenvalues --- 0.02280 0.02290 0.02309 0.02323 0.02496 Eigenvalues --- 0.02518 0.02825 0.02915 0.03042 0.04100 Eigenvalues --- 0.04880 0.05165 0.05295 0.05637 0.05701 Eigenvalues --- 0.05742 0.05831 0.06733 0.07144 0.07416 Eigenvalues --- 0.07831 0.08492 0.08885 0.09246 0.12320 Eigenvalues --- 0.14302 0.15039 0.15231 0.15955 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16013 Eigenvalues --- 0.16032 0.16049 0.16101 0.16336 0.17290 Eigenvalues --- 0.17727 0.20325 0.20457 0.20887 0.22051 Eigenvalues --- 0.22486 0.22773 0.23093 0.23748 0.24079 Eigenvalues --- 0.24265 0.24480 0.24923 0.25007 0.25226 Eigenvalues --- 0.25464 0.25971 0.26703 0.26912 0.28100 Eigenvalues --- 0.28559 0.29262 0.29891 0.31039 0.31705 Eigenvalues --- 0.32566 0.33792 0.34085 0.34292 0.34567 Eigenvalues --- 0.34581 0.34652 0.34982 0.35057 0.35296 Eigenvalues --- 0.35454 0.35479 0.35552 0.35623 0.35695 Eigenvalues --- 0.35724 0.35884 0.35938 0.36274 0.36599 Eigenvalues --- 0.37064 0.39925 0.40799 0.42185 0.42711 Eigenvalues --- 0.43030 0.43463 0.44490 0.46061 0.46142 Eigenvalues --- 0.46569 0.46859 0.47307 0.47574 0.47706 Eigenvalues --- 0.48268 0.49398 0.50282 0.50844 0.52306 Eigenvalues --- 0.52926 0.53317 0.55355 0.56577 0.60743 Eigenvalues --- 0.63497 0.65794 1.30232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.25686521D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34481 0.65519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 -0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91858 0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 -0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 -0.00000 -0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 -0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 -0.00000 -0.00000 -0.00000 3.12696 D13 1.96671 -0.00000 -0.00000 -0.00001 -0.00001 1.96669 D14 -2.23901 -0.00000 -0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16975 -0.00000 -0.00000 -0.00001 -0.00001 -0.16976 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00000 0.00001 -3.01910 D19 0.12975 -0.00000 0.00000 0.00000 0.00001 0.12976 D20 -0.00441 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 -0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 -0.00002 0.00001 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00002 0.00001 -0.00001 0.18416 D91 0.19220 -0.00000 -0.00002 0.00001 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00002 0.00001 -0.00001 -2.94934 D93 3.14106 0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.679603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549768 2.613159 2 9 0 -3.555810 -0.925780 1.739881 3 9 0 -6.938348 -0.987070 -1.492567 4 8 0 -0.783350 0.307719 -1.220961 5 7 0 -2.204892 2.004744 0.785065 6 7 0 1.569474 -1.036503 0.238549 7 7 0 -1.995509 2.742863 -0.324591 8 7 0 -3.831072 3.466070 0.764894 9 7 0 8.697606 0.778779 -1.731846 10 6 0 -1.506805 -0.179098 -0.116109 11 6 0 -0.867423 -1.537313 0.291551 12 6 0 -1.388677 0.834271 1.047761 13 6 0 -2.976215 -0.397395 -0.489824 14 6 0 -0.783726 -2.490942 -0.902942 15 6 0 0.499034 -1.348829 0.899831 16 6 0 -3.934697 -0.765130 0.452712 17 6 0 -3.419988 -0.236709 -1.803084 18 6 0 2.669535 -0.932279 1.066361 19 6 0 -5.270005 -0.969421 0.152019 20 6 0 -4.751626 -0.432632 -2.158584 21 6 0 -3.307949 2.438364 1.413198 22 6 0 2.416825 -1.173165 2.389462 23 6 0 -5.651474 -0.795729 -1.169787 24 6 0 3.974365 -0.574138 0.479066 25 6 0 -2.994504 3.608086 -0.292223 26 6 0 5.158473 -0.666096 1.222940 27 6 0 4.034981 -0.132625 -0.849040 28 6 0 6.375833 -0.316987 0.660361 29 6 0 5.247865 0.217495 -1.423051 30 6 0 6.421636 0.126959 -0.666858 31 6 0 7.682353 0.487995 -1.256644 32 1 0 -1.519059 -1.968848 1.058450 33 1 0 -0.344505 1.144792 1.133308 34 1 0 -1.720162 0.407366 1.994169 35 1 0 -0.125941 -2.073299 -1.665878 36 1 0 -1.773976 -2.651233 -1.335290 37 1 0 -0.383420 -3.454983 -0.582198 38 1 0 -1.027225 1.242332 -1.341102 39 1 0 -2.694792 0.040889 -2.558925 40 1 0 -5.980316 -1.250635 0.919209 41 1 0 -5.092948 -0.308913 -3.179136 42 1 0 -3.676147 1.985224 2.323176 43 1 0 3.096206 -1.142908 3.228376 44 1 0 -3.115929 4.364880 -1.053819 45 1 0 5.135630 -1.024023 2.246408 46 1 0 3.118269 -0.065543 -1.422784 47 1 0 7.289905 -0.391358 1.238467 48 1 0 5.291616 0.561334 -2.450355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741558 4.679107 0.000000 4 O 4.530782 4.239651 6.295574 0.000000 5 N 4.975749 3.365207 6.045177 2.987443 0.000000 6 N 2.561234 5.341797 8.682295 3.077805 4.877878 7 N 5.885706 4.489491 6.301447 2.864042 1.349073 8 N 7.045476 4.507185 5.880625 4.817407 2.186399 9 N 9.345099 12.849305 15.737171 9.506389 11.256212 10 C 3.802521 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387238 3.818186 12 C 3.569931 2.876330 6.369412 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826756 14 C 3.953124 4.137475 6.363071 2.816672 5.008021 15 C 1.744472 4.162501 7.821067 2.981010 4.309390 16 C 5.225814 1.351358 3.585428 3.726013 3.282511 17 C 6.219883 3.611906 3.610862 2.754474 3.633054 18 C 2.534955 6.261676 9.942964 4.323407 5.697830 19 C 6.537330 2.337022 2.342722 4.862739 4.317559 20 C 7.374200 4.107457 2.352177 4.144209 4.592572 21 C 5.820737 3.389044 5.775540 4.225168 1.341384 22 C 1.715217 6.012947 10.130353 5.046711 5.833821 23 C 7.481097 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643092 11.097079 5.128705 6.702797 25 C 7.009252 5.000045 6.173345 4.079728 2.086802 26 C 4.698244 8.733464 12.402020 6.498171 7.845015 27 C 4.972983 8.059263 11.025342 4.852684 6.795194 28 C 6.073532 10.008673 13.503760 7.428562 8.890154 29 C 6.290370 9.424220 12.245799 6.035274 7.975815 30 C 6.755829 10.317465 13.431754 7.228522 8.947130 31 C 8.189495 11.716409 14.696815 8.467697 10.209149 32 H 2.789256 2.387613 6.069619 3.304503 4.041601 33 H 3.266067 3.868808 7.410723 2.536899 2.078901 34 H 3.218262 2.282881 6.428938 3.350314 2.061191 35 H 4.400733 4.967896 6.900639 2.509857 5.192262 36 H 4.818384 3.950797 5.428160 3.122468 5.134171 37 H 3.891541 4.674717 7.063035 3.837433 5.915724 38 H 5.159531 4.537280 6.319379 0.973350 2.547304 39 H 6.419171 4.489492 4.494617 2.348395 3.908836 40 H 6.954881 2.580167 2.608440 5.832431 4.986914 41 H 8.326443 5.190380 2.590350 4.773606 5.422985 42 H 5.678574 2.971306 5.834071 4.872700 2.128557 43 H 2.451321 6.819977 11.090711 6.078805 6.631676 44 H 7.964977 5.999112 6.591415 4.682886 3.127576 45 H 4.423837 8.706742 12.639710 6.987884 8.074170 46 H 4.905135 7.435442 10.098992 3.924626 6.123458 47 H 6.774301 10.870444 14.500228 8.468467 9.802961 48 H 7.116546 9.901846 12.364746 6.203302 8.291503 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050964 2.253730 0.000000 9 N 7.614984 10.962696 13.054617 0.000000 10 C 3.213162 2.969875 4.411988 10.375844 0.000000 11 C 2.488390 4.469018 5.834476 10.047299 1.555552 12 C 3.592391 2.427822 3.601621 10.462428 1.547728 13 C 4.647825 3.293981 4.151079 11.798479 1.531824 14 C 2.992649 5.403298 6.895941 10.063490 2.546875 15 C 1.296411 4.946099 6.476981 8.869557 2.534520 16 C 5.515016 4.082972 4.243966 12.912437 2.561572 17 C 5.450015 3.618416 4.524829 12.160279 2.551367 18 C 1.380677 6.099512 7.854568 6.862604 4.405374 19 C 6.840355 4.972980 4.703161 14.202088 3.854631 20 C 6.787283 4.587317 4.959236 13.510421 3.842506 21 C 6.102766 2.198893 1.322927 12.521138 3.526189 22 C 2.315838 6.493847 7.949713 7.761667 4.760349 23 C 7.360942 5.157720 5.021931 14.446145 4.320736 24 C 2.460718 6.876610 8.793738 5.387720 5.527523 25 C 6.533285 1.321987 1.355548 12.115401 4.072718 26 C 3.739939 8.074361 9.904368 4.831552 6.815874 27 C 2.842283 6.701514 8.799442 4.832192 5.590236 28 C 4.878188 8.967284 10.885925 3.509129 7.921988 29 C 4.226581 7.749230 9.887742 3.508719 6.891367 30 C 5.071181 8.820908 10.877389 2.595980 7.953437 31 C 6.475105 9.980689 12.062939 1.158064 9.283666 32 H 3.328744 4.933562 5.913537 10.941456 2.140781 33 H 3.036767 2.721234 4.204784 9.492253 2.159784 34 H 3.998583 3.302576 3.914425 11.070278 2.200621 35 H 2.752494 5.337579 7.093747 9.273279 2.810082 36 H 4.032738 5.492437 6.787032 11.026163 2.769338 37 H 3.215037 6.409250 7.848690 10.085210 3.494375 38 H 3.798846 2.054863 4.152323 9.743712 1.936768 39 H 5.212543 3.575180 4.906198 11.446191 2.725264 40 H 7.583435 5.777002 5.185592 15.052841 4.715123 41 H 7.523152 5.201528 5.603410 13.908886 4.717988 42 H 6.402581 3.226334 2.155260 13.077021 3.916688 43 H 3.358764 7.324504 8.677477 7.724790 5.770807 44 H 7.266234 2.101917 2.151048 12.364444 4.910837 45 H 4.092570 8.464787 10.136941 5.635981 7.100516 46 H 2.470133 5.936658 8.096392 5.651319 4.807453 47 H 5.842891 9.923981 11.780498 3.489069 8.902922 48 H 4.861855 7.898110 10.099444 3.487736 7.226028 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839902 4.494284 17 C 3.548895 3.660675 1.395495 3.583532 4.888895 18 C 3.671031 4.426073 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853316 5.829664 20 C 4.723400 4.816131 2.436818 4.643006 6.145140 21 C 4.797944 2.527898 3.431190 6.002855 5.394395 22 C 3.914093 4.506862 6.162548 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161388 6.512909 24 C 4.940221 5.573980 7.020011 5.312581 3.585404 25 C 5.598249 3.473944 4.010394 6.516032 6.180356 26 C 6.159378 6.719148 8.317386 6.569564 4.720265 27 C 5.225674 5.826560 7.025384 5.365119 4.128029 28 C 7.354589 7.858950 9.422855 7.643905 5.971500 29 C 6.589079 7.108376 8.299668 6.632212 5.513669 30 C 7.537820 8.027527 9.414132 7.669835 6.301561 31 C 8.921740 9.365563 10.722733 8.981852 7.721682 32 H 1.094982 2.806170 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642767 34 H 2.721737 1.089870 2.897504 4.203613 3.034243 35 H 2.160695 4.172804 3.509390 1.090494 2.738305 36 H 2.170084 4.239825 2.690720 1.092343 3.443631 37 H 2.162210 4.697340 4.009983 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766778 3.750382 39 H 3.735668 3.917088 2.133652 3.578355 4.908649 40 H 5.159246 5.044453 3.426079 5.644746 6.480123 41 H 5.604435 5.735430 3.423563 5.339635 6.999261 42 H 4.942135 2.860751 3.752299 6.229768 5.529372 43 H 4.948824 5.364559 7.159267 5.825706 3.494256 44 H 6.457684 4.457045 4.797591 7.243221 7.037839 45 H 6.334160 6.888874 8.583803 6.863602 4.839091 46 H 4.581571 5.217837 6.174405 4.623674 3.728506 47 H 8.291674 8.766773 10.410583 8.612630 6.866393 48 H 7.060888 7.545703 8.551017 6.972852 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767556 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402604 4.184858 6.871087 4.129555 4.804627 22 C 6.652768 7.247260 1.368387 8.008434 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745872 1.475047 9.258595 9.117025 25 C 4.534744 4.152853 7.385255 5.131162 4.785205 26 C 9.126269 9.106656 2.508024 10.487708 10.473742 27 C 8.100024 7.516488 2.484482 9.396016 8.888721 28 C 10.322353 10.101144 3.778898 11.675171 11.479554 29 C 9.423560 8.688061 3.763899 10.701178 10.047561 30 C 10.454802 9.913668 4.266649 11.771451 11.286282 31 C 11.808813 11.139379 5.704549 13.109995 12.500595 32 H 2.766073 3.847364 4.314957 3.986235 4.812354 33 H 4.123164 4.470966 3.661030 5.449162 5.722546 34 H 2.941938 4.209913 4.682405 4.229709 5.209676 35 H 4.550423 3.773941 4.072068 5.566389 4.932697 36 H 3.379800 2.959411 5.335495 4.154852 3.803472 37 H 4.573611 4.590054 4.289791 5.531348 5.540832 38 H 3.962456 2.850667 4.918419 5.012229 4.164726 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839270 2.167378 8.869552 3.400619 1.083205 42 H 3.336155 4.693466 7.096414 3.998028 5.204695 43 H 7.568396 8.282365 2.213758 8.915579 9.545276 44 H 5.408976 4.672095 8.125678 5.877827 5.187690 45 H 9.249606 9.498255 2.735427 10.614457 10.840274 46 H 7.331523 6.551544 2.673655 8.582549 7.912737 47 H 11.258277 11.134485 4.655109 12.620058 12.511599 48 H 9.762795 8.771994 4.633949 10.984690 10.096525 21 22 23 24 25 21 C 0.000000 22 C 6.838806 0.000000 23 C 4.756393 8.826560 0.000000 24 C 7.935986 2.536607 9.768552 0.000000 25 C 2.091640 7.702874 5.217586 8.164008 0.000000 26 C 9.019655 3.022337 11.072349 1.401398 9.329275 27 C 8.102242 3.766835 9.714422 1.400883 7.982269 28 C 10.096255 4.404154 12.175170 2.421992 10.203766 29 C 9.283239 4.948128 10.949263 2.422092 8.983959 30 C 10.214404 5.202876 12.118757 2.791739 10.046008 31 C 11.476878 6.616594 13.395762 4.229655 11.165140 32 H 4.769643 4.230353 4.839225 5.697246 5.924816 33 H 3.245561 3.817825 6.101949 4.694188 3.888759 34 H 2.642639 4.446235 5.187800 5.973821 4.134748 35 H 6.321470 4.870491 5.692961 4.864235 6.511045 36 H 5.984250 5.798385 4.301776 6.375707 6.461946 37 H 6.875028 4.677481 5.930370 5.330651 7.535834 38 H 3.770724 5.622563 5.056354 5.623921 3.250711 39 H 4.679916 7.217278 3.372181 7.354272 4.237058 40 H 4.581951 8.525235 2.163095 9.987345 5.830078 41 H 5.641213 9.388978 2.141594 9.781051 5.299115 42 H 1.081186 6.863245 4.882254 8.275350 3.152559 43 H 7.558676 1.079931 9.797259 2.941661 8.489011 44 H 3.136003 8.552046 5.751028 8.775871 1.080514 45 H 9.163864 2.726648 11.317426 2.162044 9.695368 46 H 7.457119 4.031385 8.803725 2.146765 7.220784 47 H 10.970523 5.067831 13.169757 3.406303 11.140360 48 H 9.612639 5.890394 11.101023 3.406752 9.088455 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391884 33 H 5.793972 4.974073 6.893724 6.218477 7.075114 34 H 7.004480 6.441825 8.237043 7.763172 8.570214 35 H 6.184701 4.663337 7.125243 5.846751 6.979250 36 H 7.651415 6.350103 8.709232 7.585747 8.679470 37 H 6.461346 5.534576 7.555030 6.775359 7.690660 38 H 6.962706 5.268640 7.825766 6.358755 7.562023 39 H 8.745062 6.945766 9.631621 8.025410 9.311100 40 H 11.158251 10.231463 12.394077 11.563462 12.578624 41 H 11.162324 9.422288 12.094410 10.502064 11.793522 42 H 9.289270 8.602891 10.445451 9.838550 10.693861 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947868 8.450148 10.721560 9.342922 10.443891 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400816 3.328653 0.000000 34 H 9.948948 2.561720 1.782501 0.000000 35 H 8.227828 3.061641 4.270751 4.700126 0.000000 36 H 9.964090 2.502123 4.748385 4.521418 1.777446 37 H 9.003257 2.487971 4.909420 4.831386 1.774742 38 H 8.742592 4.038741 2.568721 3.507329 3.451261 39 H 10.468094 4.301953 4.513872 4.670640 3.444752 40 H 13.943662 4.520845 6.127501 4.696106 6.452376 41 H 12.943699 5.786640 6.577092 6.217058 5.483991 42 H 12.003013 4.678381 3.636200 2.534513 6.707318 43 H 6.618761 5.166375 4.632642 5.208073 5.933092 44 H 11.474941 6.864968 4.778419 5.186551 7.124941 45 H 4.587305 6.825601 5.997886 7.008166 6.640113 46 H 4.600529 5.593201 4.470942 5.942191 3.822967 47 H 2.674482 8.950906 7.788134 9.076913 8.139958 48 H 2.673190 8.068385 6.704397 8.303165 6.075083 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964533 4.801582 0.000000 39 H 3.097209 4.633683 2.389004 0.000000 40 H 4.973705 6.199889 5.988071 4.955817 0.000000 41 H 4.461144 6.230690 4.723857 2.501634 4.297755 42 H 6.204785 6.991359 4.582096 5.345878 4.213205 43 H 6.842570 5.654552 6.600923 8.272236 9.366275 44 H 7.148839 8.296945 3.767694 4.597782 6.605419 45 H 7.951040 6.661118 7.482472 9.248826 11.197191 46 H 5.534213 4.945373 4.347682 5.924005 9.469616 47 H 9.689437 8.460528 8.859897 10.691174 13.301844 48 H 7.841336 7.199087 6.451509 8.004085 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127465 0.000000 43 H 10.431395 7.514610 0.000000 44 H 5.501810 4.169017 9.341496 0.000000 45 H 11.600505 9.311761 2.266638 10.393268 0.000000 46 H 8.400481 8.025083 4.774357 7.657024 4.295509 47 H 13.147511 11.272933 4.702305 11.668665 2.461119 48 H 10.446417 10.258404 6.322362 9.332958 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907568577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3139 599. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000759 -0.000003206 -0.000001963 2 9 0.000000500 -0.000002407 -0.000000110 3 9 -0.000000295 0.000001287 0.000000729 4 8 -0.000000393 0.000001416 0.000000702 5 7 0.000000044 -0.000001133 0.000003038 6 7 0.000000238 -0.000000212 -0.000001563 7 7 -0.000000308 0.000000132 0.000003873 8 7 -0.000000026 -0.000001124 0.000005389 9 7 -0.000000443 0.000002783 -0.000001249 10 6 0.000000052 -0.000000019 0.000000318 11 6 0.000000138 -0.000000457 -0.000001543 12 6 0.000000191 -0.000001394 0.000001486 13 6 -0.000000102 0.000000383 0.000000433 14 6 -0.000000051 0.000001000 -0.000002757 15 6 0.000000276 -0.000001057 -0.000001654 16 6 0.000000162 -0.000000883 0.000000236 17 6 -0.000000492 0.000001933 0.000000671 18 6 0.000000392 -0.000001116 -0.000001797 19 6 0.000000121 -0.000000595 0.000000305 20 6 -0.000000531 0.000002261 0.000000842 21 6 0.000000192 -0.000002029 0.000004029 22 6 0.000000743 -0.000002726 -0.000001989 23 6 -0.000000266 0.000000975 0.000000572 24 6 0.000000158 -0.000000307 -0.000001648 25 6 -0.000000368 0.000000066 0.000005334 26 6 0.000000258 -0.000001178 -0.000002058 27 6 -0.000000271 0.000001288 -0.000001004 28 6 0.000000243 -0.000000384 -0.000001876 29 6 -0.000000442 0.000002150 -0.000001019 30 6 -0.000000141 0.000001302 -0.000001458 31 6 -0.000000406 0.000002062 -0.000001293 32 1 0.000000437 -0.000001420 -0.000001939 33 1 0.000000193 -0.000001421 0.000001589 34 1 0.000000496 -0.000002595 0.000001041 35 1 -0.000000276 0.000002011 -0.000002393 36 1 -0.000000134 0.000001473 -0.000002657 37 1 0.000000113 0.000000670 -0.000004009 38 1 -0.000000432 0.000001552 0.000001887 39 1 -0.000000656 0.000002881 0.000000857 40 1 0.000000334 -0.000001588 0.000000143 41 1 -0.000000812 0.000003469 0.000001067 42 1 0.000000463 -0.000003118 0.000003513 43 1 0.000000933 -0.000003720 -0.000002108 44 1 -0.000000595 0.000001024 0.000006237 45 1 0.000000668 -0.000002390 -0.000002540 46 1 -0.000000362 0.000001969 -0.000000772 47 1 0.000000376 -0.000001003 -0.000002300 48 1 -0.000000677 0.000003397 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000049 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= 4.37D-11 DEPred=-1.68D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00103 0.00250 0.00360 0.00476 0.00592 Eigenvalues --- 0.00900 0.00937 0.01279 0.01506 0.01513 Eigenvalues --- 0.01634 0.01845 0.01968 0.02085 0.02106 Eigenvalues --- 0.02148 0.02153 0.02186 0.02192 0.02200 Eigenvalues --- 0.02203 0.02213 0.02225 0.02239 0.02271 Eigenvalues --- 0.02279 0.02291 0.02310 0.02320 0.02479 Eigenvalues --- 0.02506 0.02804 0.02886 0.03033 0.04101 Eigenvalues --- 0.04880 0.05148 0.05297 0.05636 0.05705 Eigenvalues --- 0.05753 0.05842 0.06703 0.07051 0.07120 Eigenvalues --- 0.07752 0.08481 0.08772 0.09208 0.12225 Eigenvalues --- 0.13566 0.14765 0.15310 0.15960 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16015 Eigenvalues --- 0.16031 0.16048 0.16101 0.16335 0.17249 Eigenvalues --- 0.17497 0.19895 0.20410 0.20724 0.22053 Eigenvalues --- 0.22457 0.22791 0.23097 0.23759 0.24067 Eigenvalues --- 0.24264 0.24463 0.24926 0.25007 0.25227 Eigenvalues --- 0.25457 0.25971 0.26685 0.26877 0.27982 Eigenvalues --- 0.28372 0.29262 0.29889 0.31165 0.31659 Eigenvalues --- 0.32684 0.33778 0.34032 0.34188 0.34552 Eigenvalues --- 0.34577 0.34623 0.34976 0.35015 0.35179 Eigenvalues --- 0.35454 0.35478 0.35532 0.35618 0.35691 Eigenvalues --- 0.35704 0.35889 0.35944 0.36274 0.36536 Eigenvalues --- 0.37064 0.39774 0.40666 0.42192 0.42399 Eigenvalues --- 0.42843 0.43453 0.44390 0.45909 0.46125 Eigenvalues --- 0.46581 0.46858 0.47280 0.47565 0.47703 Eigenvalues --- 0.48173 0.49329 0.50192 0.50837 0.52421 Eigenvalues --- 0.52911 0.53269 0.55321 0.56569 0.60415 Eigenvalues --- 0.63435 0.65734 1.30330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.68193976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63937 0.36063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 -0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 -0.00000 0.00000 0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 -0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 0.00000 -0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 -0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00001 0.00002 1.96671 D14 -2.23903 0.00000 0.00000 0.00001 0.00002 -2.23901 D15 -0.16976 0.00000 0.00000 0.00001 0.00002 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 0.00000 -0.00000 -0.00001 -0.00001 0.12975 D20 -0.00440 0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00000 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00000 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00000 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00001 1.20721 D36 1.16422 0.00000 0.00000 0.00000 0.00001 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00001 -2.96542 D38 -0.91595 0.00000 0.00000 0.00000 0.00001 -0.91594 D39 1.29037 -0.00000 -0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 -0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 -0.00000 0.00000 0.18416 D91 0.19219 0.00000 0.00000 -0.00000 0.00000 0.19219 D92 -2.94934 0.00000 0.00000 -0.00000 0.00000 -2.94934 D93 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.011499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758478 -1.549776 2.613154 2 9 0 -3.555807 -0.925774 1.739884 3 9 0 -6.938355 -0.987067 -1.492554 4 8 0 -0.783354 0.307711 -1.220971 5 7 0 -2.204885 2.004742 0.785058 6 7 0 1.569472 -1.036507 0.238546 7 7 0 -1.995510 2.742855 -0.324604 8 7 0 -3.831050 3.466084 0.764905 9 7 0 8.697605 0.778795 -1.731833 10 6 0 -1.506805 -0.179103 -0.116116 11 6 0 -0.867425 -1.537319 0.291543 12 6 0 -1.388670 0.834267 1.047752 13 6 0 -2.976218 -0.397398 -0.489825 14 6 0 -0.783726 -2.490947 -0.902950 15 6 0 0.499032 -1.348835 0.899825 16 6 0 -3.934697 -0.765127 0.452715 17 6 0 -3.419994 -0.236715 -1.803084 18 6 0 2.669531 -0.932282 1.066359 19 6 0 -5.270006 -0.969416 0.152027 20 6 0 -4.751634 -0.432637 -2.158579 21 6 0 -3.307928 2.438375 1.413205 22 6 0 2.416820 -1.173169 2.389460 23 6 0 -5.651480 -0.795728 -1.169778 24 6 0 3.974363 -0.574138 0.479067 25 6 0 -2.994497 3.608087 -0.292226 26 6 0 5.158469 -0.666095 1.222944 27 6 0 4.034980 -0.132621 -0.849037 28 6 0 6.375830 -0.316982 0.660368 29 6 0 5.247864 0.217502 -1.423045 30 6 0 6.421633 0.126967 -0.666850 31 6 0 7.682351 0.488008 -1.256633 32 1 0 -1.519062 -1.968854 1.058441 33 1 0 -0.344498 1.144786 1.133294 34 1 0 -1.720153 0.407365 1.994161 35 1 0 -0.125940 -2.073303 -1.665885 36 1 0 -1.773976 -2.651236 -1.335299 37 1 0 -0.383421 -3.454988 -0.582206 38 1 0 -1.027229 1.242324 -1.341114 39 1 0 -2.694800 0.040878 -2.558929 40 1 0 -5.980316 -1.250626 0.919221 41 1 0 -5.092959 -0.308921 -3.179130 42 1 0 -3.676117 1.985243 2.323190 43 1 0 3.096199 -1.142911 3.228375 44 1 0 -3.115926 4.364879 -1.053824 45 1 0 5.135625 -1.024025 2.246411 46 1 0 3.118269 -0.065541 -1.422782 47 1 0 7.289900 -0.391353 1.238475 48 1 0 5.291616 0.561344 -2.450348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445788 0.000000 3 F 8.741551 4.679107 0.000000 4 O 4.530786 4.239651 6.295574 0.000000 5 N 4.975746 3.365205 6.045178 2.987443 0.000000 6 N 2.561234 5.341794 8.682297 3.077809 4.877873 7 N 5.885707 4.489485 6.301439 2.864039 1.349073 8 N 7.045470 4.507190 5.880647 4.817414 2.186399 9 N 9.345099 12.849298 15.737178 9.506391 11.256196 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114334 6.351533 2.387238 3.818187 12 C 3.569929 2.876330 6.369412 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826757 14 C 3.953124 4.137483 6.363077 2.816669 5.008022 15 C 1.744473 4.162498 7.821066 2.981013 4.309387 16 C 5.225807 1.351358 3.585428 3.726013 3.282510 17 C 6.219881 3.611906 3.610861 2.754474 3.633057 18 C 2.534955 6.261670 9.942963 4.323411 5.697822 19 C 6.537323 2.337022 2.342722 4.862739 4.317559 20 C 7.374196 4.107457 2.352176 4.144209 4.592575 21 C 5.820729 3.389050 5.775560 4.225174 1.341384 22 C 1.715217 6.012938 10.130349 5.046715 5.833813 23 C 7.481091 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643085 11.097081 5.128709 6.702787 25 C 7.009251 5.000043 6.173350 4.079731 2.086802 26 C 4.698244 8.733456 12.402020 6.498175 7.845004 27 C 4.972983 8.059258 11.025347 4.852687 6.795182 28 C 6.073532 10.008665 13.503763 7.428566 8.890141 29 C 6.290370 9.424214 12.245806 6.035276 7.975801 30 C 6.755829 10.317458 13.431759 7.228524 8.947116 31 C 8.189495 11.716402 14.696821 8.467700 10.209134 32 H 2.789255 2.387616 6.069615 3.304503 4.041603 33 H 3.266069 3.868808 7.410724 2.536899 2.078901 34 H 3.218255 2.282880 6.428939 3.350314 2.061191 35 H 4.400733 4.967903 6.900648 2.509854 5.192261 36 H 4.818384 3.950809 5.428168 3.122463 5.134173 37 H 3.891541 4.674725 7.063040 3.837431 5.915724 38 H 5.159535 4.537279 6.319378 0.973350 2.547304 39 H 6.419171 4.489492 4.494617 2.348395 3.908840 40 H 6.954872 2.580167 2.608440 5.832431 4.986913 41 H 8.326440 5.190380 2.590350 4.773606 5.422988 42 H 5.678562 2.971320 5.834101 4.872707 2.128557 43 H 2.451321 6.819966 11.090705 6.078809 6.631667 44 H 7.964978 5.999108 6.591416 4.682888 3.127575 45 H 4.423837 8.706734 12.639708 6.987888 8.074161 46 H 4.905134 7.435438 10.098998 3.924628 6.123446 47 H 6.774302 10.870436 14.500229 8.468471 9.802948 48 H 7.116546 9.901841 12.364755 6.203303 8.291488 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614984 10.962688 13.054593 0.000000 10 C 3.213162 2.969872 4.411995 10.375841 0.000000 11 C 2.488391 4.469015 5.834482 10.047299 1.555552 12 C 3.592384 2.427822 3.601622 10.462414 1.547728 13 C 4.647826 3.293975 4.151093 11.798480 1.531824 14 C 2.992649 5.403294 6.895951 10.063493 2.546876 15 C 1.296411 4.946099 6.476979 8.869557 2.534520 16 C 5.515015 4.082965 4.243978 12.912435 2.561572 17 C 5.450018 3.618411 4.524849 12.160285 2.551367 18 C 1.380677 6.099510 7.854557 6.862604 4.405373 19 C 6.840355 4.972973 4.703177 14.202089 3.854631 20 C 6.787286 4.587312 4.959259 13.510429 3.842506 21 C 6.102759 2.198893 1.322927 12.521114 3.526196 22 C 2.315838 6.493847 7.949700 7.761667 4.760348 23 C 7.360944 5.157713 5.021952 14.446150 4.320736 24 C 2.460718 6.876606 8.793723 5.387720 5.527522 25 C 6.533283 1.321987 1.355548 12.115387 4.072720 26 C 3.739939 8.074359 9.904351 4.831552 6.815873 27 C 2.842283 6.701507 8.799427 4.832192 5.590234 28 C 4.878188 8.967280 10.885905 3.509130 7.921986 29 C 4.226581 7.749222 9.887724 3.508719 6.891365 30 C 5.071181 8.820902 10.877369 2.595980 7.953435 31 C 6.475105 9.980682 12.062917 1.158064 9.283663 32 H 3.328745 4.933560 5.913544 10.941457 2.140781 33 H 3.036758 2.721237 4.204780 9.492235 2.159783 34 H 3.998573 3.302576 3.914424 11.070260 2.200621 35 H 2.752494 5.337574 7.093756 9.273282 2.810083 36 H 4.032739 5.492431 6.787048 11.026167 2.769338 37 H 3.215039 6.409247 7.848700 10.085216 3.494375 38 H 3.798849 2.054861 4.152329 9.743711 1.936768 39 H 5.212547 3.575177 4.906218 11.446200 2.725264 40 H 7.583434 5.776994 5.185605 15.052840 4.715123 41 H 7.523156 5.201523 5.603435 13.908898 4.717988 42 H 6.402572 3.226334 2.155260 13.076992 3.916698 43 H 3.358764 7.324503 8.677460 7.724789 5.770805 44 H 7.266234 2.101917 2.151048 12.364433 4.910839 45 H 4.092569 8.464786 10.136923 5.635981 7.100514 46 H 2.470133 5.936650 8.096381 5.651319 4.807450 47 H 5.842891 9.923977 11.780476 3.489069 8.902920 48 H 4.861856 7.898101 10.099426 3.487736 7.226025 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059517 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839909 4.494282 17 C 3.548893 3.660676 1.395495 3.583534 4.888895 18 C 3.671031 4.426064 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853323 5.829662 20 C 4.723399 4.816132 2.436818 4.643009 6.145140 21 C 4.797950 2.527898 3.431204 6.002865 5.394392 22 C 3.914093 4.506855 6.162545 4.777028 2.434704 23 C 5.056936 5.074038 2.788912 5.161394 6.512908 24 C 4.940221 5.573969 7.020011 5.312583 3.585403 25 C 5.598252 3.473945 4.010397 6.516035 6.180356 26 C 6.159378 6.719138 8.317386 6.569566 4.720264 27 C 5.225674 5.826548 7.025384 5.365122 4.128029 28 C 7.354590 7.858938 9.422855 7.643908 5.971500 29 C 6.589079 7.108363 8.299670 6.632215 5.513669 30 C 7.537820 8.027514 9.414133 7.669838 6.301561 31 C 8.921741 9.365549 10.722734 8.981855 7.721682 32 H 1.094982 2.806173 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642764 34 H 2.721736 1.089870 2.897504 4.203613 3.034237 35 H 2.160695 4.172802 3.509395 1.090494 2.738304 36 H 2.170084 4.239827 2.690725 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722319 38 H 3.227618 2.450271 2.685505 3.766775 3.750385 39 H 3.735666 3.917089 2.133652 3.578353 4.908650 40 H 5.159247 5.044453 3.426079 5.644754 6.480121 41 H 5.604433 5.735431 3.423563 5.339637 6.999261 42 H 4.942144 2.860752 3.752318 6.229782 5.529368 43 H 4.948824 5.364551 7.159263 5.825708 3.494257 44 H 6.457686 4.457045 4.797592 7.243222 7.037840 45 H 6.334160 6.888866 8.583801 6.863604 4.839090 46 H 4.581571 5.217824 6.174407 4.623677 3.728506 47 H 8.291675 8.766762 10.410583 8.612633 6.866393 48 H 7.060888 7.545689 8.551018 6.972855 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767558 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402617 4.184876 6.871074 4.129572 4.804648 22 C 6.652762 7.247260 1.368387 8.008428 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745875 1.475047 9.258594 9.117029 25 C 4.534745 4.152860 7.385250 5.131163 4.785212 26 C 9.126266 9.106659 2.508024 10.487705 10.473745 27 C 8.100023 7.516494 2.484482 9.396016 8.888728 28 C 10.322350 10.101149 3.778898 11.675169 11.479559 29 C 9.423559 8.688067 3.763899 10.701179 10.047569 30 C 10.454799 9.913674 4.266649 11.771451 11.286288 31 C 11.808811 11.139385 5.704548 13.109995 12.500603 32 H 2.766072 3.847360 4.314957 3.986233 4.812349 33 H 4.123164 4.470966 3.661020 5.449162 5.722546 34 H 2.941938 4.209914 4.682393 4.229710 5.209677 35 H 4.550430 3.773946 4.072069 5.566398 4.932704 36 H 3.379811 2.959411 5.335497 4.154863 3.803475 37 H 4.573617 4.590055 4.289794 5.531355 5.540834 38 H 3.962455 2.850667 4.918422 5.012228 4.164725 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839270 2.167378 8.869556 3.400619 1.083205 42 H 3.336177 4.693489 7.096396 3.998055 5.204723 43 H 7.568389 8.282364 2.213758 8.915571 9.545274 44 H 5.408974 4.672100 8.125676 5.877826 5.187695 45 H 9.249601 9.498257 2.735426 10.614452 10.840275 46 H 7.331523 6.551551 2.673655 8.582551 7.912744 47 H 11.258273 11.134489 4.655109 12.620055 12.511603 48 H 9.762795 8.772002 4.633949 10.984692 10.096534 21 22 23 24 25 21 C 0.000000 22 C 6.838791 0.000000 23 C 4.756413 8.826556 0.000000 24 C 7.935969 2.536607 9.768553 0.000000 25 C 2.091641 7.702869 5.217590 8.164000 0.000000 26 C 9.019635 3.022337 11.072349 1.401398 9.329267 27 C 8.102226 3.766834 9.714426 1.400883 7.982260 28 C 10.096233 4.404154 12.175172 2.421992 10.203755 29 C 9.283220 4.948127 10.949268 2.422092 8.983948 30 C 10.214382 5.202875 12.118761 2.791740 10.045997 31 C 11.476855 6.616593 13.395766 4.229655 11.165126 32 H 4.769651 4.230353 4.839221 5.697246 5.924819 33 H 3.245557 3.817820 6.101950 4.694174 3.888759 34 H 2.642639 4.446223 5.187801 5.973807 4.134747 35 H 6.321478 4.870492 5.692970 4.864237 6.511048 36 H 5.984265 5.798386 4.301784 6.375708 6.461950 37 H 6.875037 4.677483 5.930375 5.330654 7.535837 38 H 3.770729 5.622567 5.056353 5.623923 3.250714 39 H 4.679933 7.217280 3.372181 7.354278 4.237068 40 H 4.581965 8.525227 2.163095 9.987342 5.830078 41 H 5.641234 9.388978 2.141594 9.781057 5.299124 42 H 1.081186 6.863224 4.882283 8.275328 3.152559 43 H 7.558657 1.079931 9.797253 2.941661 8.489004 44 H 3.136003 8.552044 5.751029 8.775867 1.080514 45 H 9.163844 2.726648 11.317425 2.162043 9.695361 46 H 7.457106 4.031384 8.803731 2.146765 7.220775 47 H 10.970499 5.067831 13.169758 3.406303 11.140349 48 H 9.612620 5.890393 11.101030 3.406751 9.088444 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391885 33 H 5.793960 4.974056 6.893710 6.218459 7.075098 34 H 7.004465 6.441810 8.237028 7.763157 8.570198 35 H 6.184702 4.663340 7.125246 5.846754 6.979254 36 H 7.651417 6.350105 8.709234 7.585749 8.679473 37 H 6.461349 5.534581 7.555034 6.775364 7.690665 38 H 6.962709 5.268640 7.825768 6.358755 7.562024 39 H 8.745068 6.945774 9.631628 8.025419 9.311108 40 H 11.158246 10.231462 12.394072 11.563461 12.578622 41 H 11.162330 9.422297 12.094417 10.502075 11.793531 42 H 9.289244 8.602871 10.445422 9.838527 10.693834 43 H 2.915830 4.304333 4.246504 5.302461 5.276730 44 H 9.947864 8.450142 10.721553 9.342914 10.443883 45 H 1.084491 3.404088 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400798 3.328657 0.000000 34 H 9.948932 2.561723 1.782501 0.000000 35 H 8.227832 3.061641 4.270745 4.700124 0.000000 36 H 9.964093 2.502124 4.748384 4.521421 1.777446 37 H 9.003263 2.487971 4.909417 4.831386 1.774742 38 H 8.742592 4.038741 2.568721 3.507329 3.451258 39 H 10.468102 4.301948 4.513873 4.670640 3.444754 40 H 13.943660 4.520843 6.127501 4.696107 6.452386 41 H 12.943710 5.786634 6.577093 6.217060 5.483997 42 H 12.002984 4.678393 3.636194 2.534512 6.707329 43 H 6.618760 5.166375 4.632637 5.208060 5.933093 44 H 11.474931 6.864970 4.778419 5.186551 7.124943 45 H 4.587305 6.825601 5.997877 7.008153 6.640114 46 H 4.600529 5.593201 4.470925 5.942177 3.822970 47 H 2.674482 8.950907 7.788121 9.076898 8.139960 48 H 2.673190 8.068385 6.704378 8.303149 6.075086 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801580 0.000000 39 H 3.097203 4.633680 2.389004 0.000000 40 H 4.973718 6.199897 5.988070 4.955817 0.000000 41 H 4.461144 6.230690 4.723857 2.501634 4.297755 42 H 6.204807 6.991372 4.582102 5.345898 4.213230 43 H 6.842571 5.654554 6.600927 8.272238 9.366265 44 H 7.148841 8.296947 3.767697 4.597790 6.605416 45 H 7.951041 6.661120 7.482476 9.248831 11.197184 46 H 5.534215 4.945377 4.347681 5.924013 9.469617 47 H 9.689439 8.460532 8.859899 10.691181 13.301838 48 H 7.841339 7.199092 6.451507 8.004094 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127493 0.000000 43 H 10.431394 7.514584 0.000000 44 H 5.501817 4.169017 9.341492 0.000000 45 H 11.600509 9.311734 2.266638 10.393264 0.000000 46 H 8.400491 8.025067 4.774356 7.657018 4.295509 47 H 13.147518 11.272903 4.702305 11.668659 2.461120 48 H 10.446429 10.258382 6.322361 9.332949 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907251603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2135 1083. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000819 -0.000003104 -0.000002046 2 9 0.000000534 -0.000002426 -0.000000116 3 9 -0.000000331 0.000001264 0.000000706 4 8 -0.000000306 0.000001403 0.000000663 5 7 0.000000097 -0.000001123 0.000003213 6 7 0.000000136 -0.000000166 -0.000001619 7 7 -0.000000184 0.000000324 0.000004107 8 7 -0.000000188 -0.000001354 0.000005227 9 7 -0.000000511 0.000002730 -0.000001235 10 6 -0.000000056 0.000000011 0.000000282 11 6 0.000000211 -0.000000455 -0.000001554 12 6 0.000000196 -0.000001384 0.000001505 13 6 -0.000000095 0.000000344 0.000000331 14 6 -0.000000053 0.000001022 -0.000002734 15 6 0.000000321 -0.000001110 -0.000001578 16 6 0.000000144 -0.000000876 0.000000223 17 6 -0.000000414 0.000001922 0.000000752 18 6 0.000000274 -0.000001120 -0.000001729 19 6 0.000000165 -0.000000620 0.000000349 20 6 -0.000000578 0.000002253 0.000000814 21 6 0.000000184 -0.000002052 0.000003862 22 6 0.000000713 -0.000002807 -0.000001906 23 6 -0.000000232 0.000000999 0.000000578 24 6 0.000000172 -0.000000297 -0.000001625 25 6 -0.000000369 0.000000171 0.000005320 26 6 0.000000462 -0.000001110 -0.000002024 27 6 -0.000000193 0.000001343 -0.000001202 28 6 0.000000182 -0.000000356 -0.000001996 29 6 -0.000000320 0.000002110 -0.000000977 30 6 -0.000000165 0.000001281 -0.000001454 31 6 -0.000000466 0.000002073 -0.000001251 32 1 0.000000423 -0.000001430 -0.000001891 33 1 0.000000211 -0.000001448 0.000001592 34 1 0.000000495 -0.000002576 0.000001059 35 1 -0.000000286 0.000001998 -0.000002392 36 1 -0.000000156 0.000001483 -0.000002670 37 1 0.000000097 0.000000662 -0.000004012 38 1 -0.000000457 0.000001536 0.000001888 39 1 -0.000000683 0.000002921 0.000000864 40 1 0.000000325 -0.000001605 0.000000141 41 1 -0.000000809 0.000003486 0.000001055 42 1 0.000000444 -0.000003145 0.000003463 43 1 0.000000927 -0.000003750 -0.000002101 44 1 -0.000000600 0.000001037 0.000006255 45 1 0.000000663 -0.000002380 -0.000002483 46 1 -0.000000371 0.000001959 -0.000000792 47 1 0.000000334 -0.000000998 -0.000002274 48 1 -0.000000702 0.000003361 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000070 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 109 DE= -1.09D-11 DEPred=-1.01D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00090 0.00237 0.00268 0.00440 0.00645 Eigenvalues --- 0.00880 0.00944 0.01292 0.01505 0.01541 Eigenvalues --- 0.01615 0.01844 0.01989 0.02084 0.02106 Eigenvalues --- 0.02148 0.02153 0.02187 0.02193 0.02201 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02268 Eigenvalues --- 0.02277 0.02286 0.02308 0.02320 0.02493 Eigenvalues --- 0.02513 0.02806 0.02912 0.03060 0.04098 Eigenvalues --- 0.04886 0.05216 0.05323 0.05636 0.05707 Eigenvalues --- 0.05752 0.05850 0.06705 0.07148 0.07596 Eigenvalues --- 0.07802 0.08461 0.08889 0.09258 0.12432 Eigenvalues --- 0.14217 0.15027 0.15372 0.15963 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16014 Eigenvalues --- 0.16030 0.16047 0.16102 0.16323 0.17300 Eigenvalues --- 0.17524 0.20338 0.20382 0.21006 0.22050 Eigenvalues --- 0.22484 0.22782 0.23073 0.23679 0.24086 Eigenvalues --- 0.24264 0.24435 0.24928 0.25006 0.25259 Eigenvalues --- 0.25490 0.25980 0.26681 0.26742 0.28077 Eigenvalues --- 0.28541 0.29276 0.29900 0.31090 0.31697 Eigenvalues --- 0.32625 0.33780 0.34077 0.34273 0.34561 Eigenvalues --- 0.34580 0.34636 0.34983 0.35057 0.35264 Eigenvalues --- 0.35454 0.35479 0.35545 0.35612 0.35684 Eigenvalues --- 0.35706 0.35862 0.35936 0.36270 0.36555 Eigenvalues --- 0.37129 0.39825 0.40784 0.42162 0.42689 Eigenvalues --- 0.43085 0.43493 0.44473 0.45896 0.46220 Eigenvalues --- 0.46611 0.46934 0.47246 0.47580 0.47727 Eigenvalues --- 0.48135 0.49396 0.50488 0.50968 0.52358 Eigenvalues --- 0.52920 0.53386 0.55373 0.56585 0.60600 Eigenvalues --- 0.63644 0.65730 1.30224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.03581349D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64811 0.35189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 -0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 -0.00000 0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 -0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00001 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02899 -0.00000 -0.00000 -0.00001 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00001 -0.00001 -1.01977 D11 1.05771 -0.00000 -0.00000 -0.00001 -0.00002 1.05769 D12 3.12697 -0.00000 -0.00000 -0.00001 -0.00001 3.12695 D13 1.96671 -0.00000 -0.00001 -0.00003 -0.00004 1.96667 D14 -2.23901 -0.00000 -0.00001 -0.00003 -0.00004 -2.23905 D15 -0.16975 -0.00000 -0.00001 -0.00003 -0.00004 -0.16979 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00002 0.00002 -3.01909 D19 0.12975 0.00000 0.00000 0.00002 0.00002 0.12977 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14051 0.00000 0.00000 0.00000 0.00001 3.14052 D22 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 -0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 -0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 -0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 -0.00000 -0.00001 -0.00001 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00001 -0.00001 1.20720 D36 1.16423 -0.00000 -0.00000 -0.00001 -0.00001 1.16422 D37 -2.96542 -0.00000 -0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 0.00000 -0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20572 D54 1.10590 0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 0.00000 -0.00000 0.00003 0.00003 -2.95746 D90 0.18416 0.00000 -0.00000 0.00003 0.00003 0.18419 D91 0.19219 -0.00000 -0.00000 0.00003 0.00003 0.19222 D92 -2.94934 -0.00000 -0.00000 0.00003 0.00003 -2.94931 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.792536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758488 -1.549761 2.613166 2 9 0 -3.555811 -0.925778 1.739884 3 9 0 -6.938344 -0.987077 -1.492569 4 8 0 -0.783348 0.307720 -1.220956 5 7 0 -2.204895 2.004749 0.785062 6 7 0 1.569474 -1.036498 0.238554 7 7 0 -1.995505 2.742869 -0.324592 8 7 0 -3.831089 3.466059 0.764867 9 7 0 8.697606 0.778773 -1.731853 10 6 0 -1.506804 -0.179095 -0.116104 11 6 0 -0.867422 -1.537309 0.291560 12 6 0 -1.388679 0.834277 1.047764 13 6 0 -2.976214 -0.397394 -0.489821 14 6 0 -0.783725 -2.490942 -0.902930 15 6 0 0.499035 -1.348823 0.899838 16 6 0 -3.934696 -0.765130 0.452714 17 6 0 -3.419985 -0.236710 -1.803081 18 6 0 2.669537 -0.932276 1.066363 19 6 0 -5.270003 -0.969423 0.152020 20 6 0 -4.751622 -0.432635 -2.158583 21 6 0 -3.307966 2.438358 1.413179 22 6 0 2.416830 -1.173161 2.389465 23 6 0 -5.651471 -0.795733 -1.169787 24 6 0 3.974367 -0.574137 0.479066 25 6 0 -2.994508 3.608082 -0.292238 26 6 0 5.158480 -0.666132 1.222928 27 6 0 4.034977 -0.132589 -0.849028 28 6 0 6.375840 -0.317024 0.660347 29 6 0 5.247860 0.217530 -1.423040 30 6 0 6.421636 0.126957 -0.666860 31 6 0 7.682353 0.487991 -1.256648 32 1 0 -1.519058 -1.968841 1.058460 33 1 0 -0.344508 1.144800 1.133311 34 1 0 -1.720166 0.407376 1.994172 35 1 0 -0.125941 -2.073300 -1.665867 36 1 0 -1.773975 -2.651234 -1.335277 37 1 0 -0.383418 -3.454981 -0.582183 38 1 0 -1.027224 1.242333 -1.341100 39 1 0 -2.694789 0.040888 -2.558923 40 1 0 -5.980315 -1.250638 0.919209 41 1 0 -5.092943 -0.308918 -3.179135 42 1 0 -3.676171 1.985216 2.323152 43 1 0 3.096213 -1.142904 3.228378 44 1 0 -3.115930 4.364875 -1.053837 45 1 0 5.135642 -1.024088 2.246386 46 1 0 3.118261 -0.065480 -1.422761 47 1 0 7.289916 -0.391424 1.238442 48 1 0 5.291607 0.561396 -2.450336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445801 0.000000 3 F 8.741562 4.679107 0.000000 4 O 4.530782 4.239651 6.295574 0.000000 5 N 4.975755 3.365210 6.045176 2.987442 0.000000 6 N 2.561234 5.341797 8.682293 3.077802 4.877881 7 N 5.885709 4.489497 6.301454 2.864043 1.349073 8 N 7.045486 4.507179 5.880601 4.817398 2.186400 9 N 9.345098 12.849307 15.737167 9.506388 11.256217 10 C 3.802524 2.863678 5.661194 1.407507 2.463454 11 C 2.834360 3.114329 6.351533 2.387238 3.818187 12 C 3.569937 2.876331 6.369411 2.406403 1.450939 13 C 4.990438 2.363621 4.129371 2.416693 2.826756 14 C 3.953122 4.137471 6.363067 2.816673 5.008021 15 C 1.744472 4.162502 7.821067 2.981008 4.309392 16 C 5.225818 1.351358 3.585427 3.726013 3.282513 17 C 6.219886 3.611906 3.610862 2.754474 3.633052 18 C 2.534955 6.261679 9.942963 4.323405 5.697836 19 C 6.537334 2.337022 2.342722 4.862739 4.317560 20 C 7.374203 4.107457 2.352176 4.144209 4.592570 21 C 5.820748 3.389037 5.775519 4.225160 1.341385 22 C 1.715217 6.012952 10.130356 5.046711 5.833830 23 C 7.481101 3.588160 1.340464 4.991878 4.852115 24 C 3.980968 7.643094 11.097078 5.128704 6.702803 25 C 7.009258 5.000047 6.173339 4.079722 2.086802 26 C 4.698244 8.733472 12.402020 6.498175 7.845039 27 C 4.972981 8.059260 11.025338 4.852675 6.795180 28 C 6.073532 10.008680 13.503760 7.428565 8.890175 29 C 6.290369 9.424217 12.245795 6.035267 7.975803 30 C 6.755828 10.317466 13.431751 7.228520 8.947135 31 C 8.189494 11.716410 14.696812 8.467696 10.209154 32 H 2.789257 2.387610 6.069619 3.304503 4.041601 33 H 3.266072 3.868809 7.410723 2.536898 2.078901 34 H 3.218270 2.282883 6.428938 3.350314 2.061191 35 H 4.400731 4.967893 6.900634 2.509858 5.192262 36 H 4.818383 3.950791 5.428155 3.122470 5.134170 37 H 3.891538 4.674712 7.063031 3.837433 5.915723 38 H 5.159532 4.537281 6.319380 0.973350 2.547303 39 H 6.419174 4.489492 4.494617 2.348396 3.908833 40 H 6.954886 2.580168 2.608439 5.832431 4.986916 41 H 8.326445 5.190380 2.590350 4.773607 5.422982 42 H 5.678589 2.971292 5.834040 4.872691 2.128557 43 H 2.451321 6.819983 11.090715 6.078805 6.631686 44 H 7.964982 5.999115 6.591412 4.682881 3.127576 45 H 4.423837 8.706753 12.639711 6.987890 8.074206 46 H 4.905133 7.435433 10.098986 3.924609 6.123424 47 H 6.774302 10.870454 14.500228 8.468473 9.802992 48 H 7.116545 9.901840 12.364740 6.203290 8.291479 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050966 2.253730 0.000000 9 N 7.614984 10.962695 13.054629 0.000000 10 C 3.213162 2.969877 4.411979 10.375845 0.000000 11 C 2.488390 4.469019 5.834469 10.047298 1.555552 12 C 3.592394 2.427822 3.601621 10.462433 1.547729 13 C 4.647824 3.293986 4.151063 11.798478 1.531824 14 C 2.992648 5.403301 6.895929 10.063488 2.546875 15 C 1.296412 4.946100 6.476981 8.869556 2.534520 16 C 5.515015 4.082980 4.243952 12.912437 2.561572 17 C 5.450013 3.618420 4.524805 12.160276 2.551367 18 C 1.380676 6.099513 7.854578 6.862603 4.405376 19 C 6.840354 4.972988 4.703143 14.202087 3.854631 20 C 6.787281 4.587323 4.959210 13.510417 3.842506 21 C 6.102769 2.198893 1.322927 12.521151 3.526181 22 C 2.315838 6.493851 7.949728 7.761666 4.760352 23 C 7.360941 5.157727 5.021907 14.446142 4.320736 24 C 2.460718 6.876610 8.793749 5.387719 5.527524 25 C 6.533285 1.321987 1.355548 12.115404 4.072714 26 C 3.739937 8.074379 9.904402 4.831552 6.815880 27 C 2.842286 6.701492 8.799427 4.832192 5.590230 28 C 4.878187 8.967300 10.885957 3.509129 7.921994 29 C 4.226583 7.749210 9.887730 3.508719 6.891363 30 C 5.071181 8.820907 10.877400 2.595980 7.953437 31 C 6.475105 9.980688 12.062951 1.158064 9.283666 32 H 3.328745 4.933564 5.913529 10.941456 2.140781 33 H 3.036771 2.721230 4.204788 9.492259 2.159784 34 H 3.998587 3.302576 3.914426 11.070283 2.200622 35 H 2.752492 5.337581 7.093736 9.273277 2.810083 36 H 4.032737 5.492440 6.787016 11.026162 2.769338 37 H 3.215036 6.409253 7.848680 10.085208 3.494375 38 H 3.798844 2.054863 4.152315 9.743711 1.936768 39 H 5.212541 3.575183 4.906175 11.446187 2.725265 40 H 7.583434 5.777011 5.185578 15.052841 4.715123 41 H 7.523150 5.201533 5.603381 13.908880 4.717988 42 H 6.402586 3.226334 2.155260 13.077039 3.916678 43 H 3.358764 7.324508 8.677496 7.724788 5.770810 44 H 7.266232 2.101917 2.151048 12.364444 4.910834 45 H 4.092565 8.464818 10.136991 5.635981 7.100525 46 H 2.470138 5.936615 8.096354 5.651319 4.807441 47 H 5.842889 9.924007 11.780544 3.489069 8.902930 48 H 4.861859 7.898076 10.099415 3.487736 7.226020 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059511 0.000000 15 C 1.507560 2.889857 3.861829 2.489957 0.000000 16 C 3.167081 3.065027 1.393661 3.839898 4.494284 17 C 3.548895 3.660674 1.395495 3.583532 4.888895 18 C 3.671030 4.426079 5.880672 4.269961 2.216375 19 C 4.441248 4.372684 2.449622 4.853311 5.829664 20 C 4.723400 4.816130 2.436818 4.643005 6.145140 21 C 4.797938 2.527897 3.431174 6.002845 5.394397 22 C 3.914093 4.506870 6.162550 4.777025 2.434704 23 C 5.056935 5.074038 2.788912 5.161385 6.512909 24 C 4.940221 5.573986 7.020011 5.312579 3.585404 25 C 5.598247 3.473944 4.010388 6.516026 6.180356 26 C 6.159375 6.719167 8.317390 6.569551 4.720263 27 C 5.225676 5.826551 7.025378 5.365130 4.128031 28 C 7.354587 7.858966 9.422858 7.643895 5.971499 29 C 6.589081 7.108369 8.299664 6.632221 5.513671 30 C 7.537819 8.027532 9.414131 7.669834 6.301561 31 C 8.921740 9.365568 10.722732 8.981850 7.721682 32 H 1.094982 2.806169 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190203 2.642769 34 H 2.721739 1.089870 2.897505 4.203614 3.034247 35 H 2.160695 4.172806 3.509387 1.090494 2.738304 36 H 2.170084 4.239826 2.690718 1.092343 3.443631 37 H 2.162210 4.697341 4.009982 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766779 3.750381 39 H 3.735669 3.917088 2.133652 3.578357 4.908650 40 H 5.159244 5.044454 3.426079 5.644741 6.480124 41 H 5.604435 5.735429 3.423563 5.339635 6.999261 42 H 4.942127 2.860751 3.752278 6.229755 5.529375 43 H 4.948824 5.364567 7.159270 5.825704 3.494257 44 H 6.457682 4.457044 4.797587 7.243216 7.037838 45 H 6.334155 6.888903 8.583809 6.863581 4.839087 46 H 4.581576 5.217812 6.174396 4.623698 3.728509 47 H 8.291671 8.766796 10.410588 8.612615 6.866391 48 H 7.060892 7.545687 8.551009 6.972868 6.151532 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634787 6.767555 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107004 2.428116 0.000000 21 C 3.402589 4.184838 6.871099 4.129538 4.804605 22 C 6.652772 7.247262 1.368387 8.008438 8.521727 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911413 7.745870 1.475047 9.258596 9.117023 25 C 4.534742 4.152843 7.385260 5.131160 4.785195 26 C 9.126274 9.106657 2.508024 10.487712 10.473742 27 C 8.100020 7.516483 2.484482 9.396012 8.888717 28 C 10.322358 10.101145 3.778898 11.675174 11.479554 29 C 9.423556 8.688055 3.763899 10.701174 10.047556 30 C 10.454802 9.913665 4.266648 11.771450 11.286279 31 C 11.808813 11.139376 5.704548 13.109994 12.500591 32 H 2.766073 3.847366 4.314957 3.986234 4.812356 33 H 4.123165 4.470965 3.661038 5.449162 5.722545 34 H 2.941939 4.209913 4.682413 4.229710 5.209676 35 H 4.550419 3.773939 4.072065 5.566384 4.932695 36 H 3.379795 2.959411 5.335493 4.154846 3.803471 37 H 4.573607 4.590054 4.289788 5.531343 5.540832 38 H 3.962457 2.850667 4.918419 5.012230 4.164726 39 H 3.355144 1.083636 6.547193 3.873198 2.148269 40 H 2.153577 3.872235 8.656960 1.082684 3.413447 41 H 3.839270 2.167378 8.869551 3.400620 1.083205 42 H 3.336132 4.693441 7.096428 3.998001 5.204666 43 H 7.568401 8.282367 2.213758 8.915584 9.545278 44 H 5.408976 4.672087 8.125681 5.877827 5.187683 45 H 9.249613 9.498258 2.735426 10.614462 10.840275 46 H 7.331515 6.551536 2.673655 8.582541 7.912730 47 H 11.258283 11.134486 4.655109 12.620062 12.511599 48 H 9.762788 8.771987 4.633949 10.984684 10.096518 21 22 23 24 25 21 C 0.000000 22 C 6.838823 0.000000 23 C 4.756372 8.826563 0.000000 24 C 7.935999 2.536607 9.768551 0.000000 25 C 2.091640 7.702883 5.217579 8.164013 0.000000 26 C 9.019688 3.022339 11.072350 1.401398 9.329301 27 C 8.102232 3.766832 9.714418 1.400883 7.982249 28 C 10.096286 4.404155 12.175170 2.421992 10.203789 29 C 9.283231 4.948126 10.949258 2.422092 8.983941 30 C 10.214416 5.202874 12.118755 2.791739 10.046012 31 C 11.476891 6.616593 13.395759 4.229655 11.165143 32 H 4.769636 4.230354 4.839226 5.697246 5.924814 33 H 3.245566 3.817834 6.101949 4.694195 3.888760 34 H 2.642641 4.446245 5.187800 5.973828 4.134748 35 H 6.321461 4.870488 5.692957 4.864233 6.511040 36 H 5.984236 5.798383 4.301772 6.375705 6.461940 37 H 6.875019 4.677476 5.930367 5.330648 7.535829 38 H 3.770718 5.622564 5.056355 5.623920 3.250706 39 H 4.679897 7.217279 3.372181 7.354270 4.237046 40 H 4.581937 8.525240 2.163095 9.987346 5.830078 41 H 5.641189 9.388979 2.141594 9.781048 5.299103 42 H 1.081186 6.863265 4.882224 8.275366 3.152559 43 H 7.558696 1.079931 9.797263 2.941660 8.489022 44 H 3.136003 8.552053 5.751025 8.775873 1.080514 45 H 9.163912 2.726652 11.317428 2.162043 9.695409 46 H 7.457087 4.031381 8.803719 2.146765 7.220740 47 H 10.970565 5.067833 13.169758 3.406303 11.140396 48 H 9.612616 5.890391 11.101016 3.406751 9.088421 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805411 6.152856 8.075668 7.531882 8.391884 33 H 5.793996 4.974061 6.893744 6.218468 7.075121 34 H 7.004499 6.441818 8.237060 7.763167 8.570220 35 H 6.184688 4.663349 7.125233 5.846760 6.979249 36 H 7.651404 6.350113 8.709222 7.585755 8.679468 37 H 6.461327 5.534592 7.555014 6.775373 7.690658 38 H 6.962715 5.268626 7.825774 6.358743 7.562022 39 H 8.745062 6.945760 9.631621 8.025404 9.311097 40 H 11.158255 10.231460 12.394080 11.563459 12.578624 41 H 11.162322 9.422283 12.094407 10.502058 11.793517 42 H 9.289306 8.602885 10.445485 9.838547 10.693877 43 H 2.915834 4.304330 4.246507 5.302458 5.276729 44 H 9.947892 8.450124 10.721582 9.342900 10.443892 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400822 3.328653 0.000000 34 H 9.948954 2.561720 1.782501 0.000000 35 H 8.227827 3.061641 4.270754 4.700128 0.000000 36 H 9.964089 2.502123 4.748386 4.521418 1.777446 37 H 9.003255 2.487970 4.909421 4.831387 1.774742 38 H 8.742591 4.038741 2.568719 3.507329 3.451262 39 H 10.468090 4.301955 4.513871 4.670640 3.444753 40 H 13.943662 4.520844 6.127502 4.696108 6.452371 41 H 12.943694 5.786642 6.577091 6.217059 5.483989 42 H 12.003030 4.678371 3.636207 2.534514 6.707307 43 H 6.618758 5.166375 4.632651 5.208083 5.933089 44 H 11.474942 6.864966 4.778418 5.186551 7.124936 45 H 4.587305 6.825595 5.997921 7.008195 6.640092 46 H 4.600529 5.593207 4.470912 5.942171 3.822994 47 H 2.674481 8.950903 7.788162 9.076937 8.139942 48 H 2.673190 8.068389 6.704378 8.303152 6.075100 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964534 4.801583 0.000000 39 H 3.097213 4.633685 2.389003 0.000000 40 H 4.973698 6.199884 5.988073 4.955817 0.000000 41 H 4.461144 6.230690 4.723857 2.501634 4.297755 42 H 6.204766 6.991347 4.582089 5.345856 4.213180 43 H 6.842568 5.654547 6.600925 8.272238 9.366282 44 H 7.148834 8.296940 3.767689 4.597771 6.605421 45 H 7.951020 6.661086 7.482488 9.248828 11.197197 46 H 5.534234 4.945406 4.347653 5.923996 9.469610 47 H 9.689422 8.460504 8.859910 10.691174 13.301850 48 H 7.841352 7.199111 6.451488 8.004077 11.903509 41 42 43 44 45 41 H 0.000000 42 H 6.127436 0.000000 43 H 10.431396 7.514636 0.000000 44 H 5.501800 4.169017 9.341505 0.000000 45 H 11.600504 9.311812 2.266649 10.393307 0.000000 46 H 8.400475 8.025056 4.774351 7.656976 4.295509 47 H 13.147509 11.272980 4.702310 11.668700 2.461120 48 H 10.446410 10.258387 6.322356 9.332917 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909873591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2414 753. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1623 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000711 -0.000003255 -0.000001973 2 9 0.000000470 -0.000002404 -0.000000060 3 9 -0.000000354 0.000001290 0.000000691 4 8 -0.000000437 0.000001423 0.000000692 5 7 -0.000000234 -0.000001134 0.000002963 6 7 0.000000079 -0.000000296 -0.000001407 7 7 -0.000000257 0.000000178 0.000003832 8 7 0.000000054 -0.000001235 0.000005434 9 7 -0.000000560 0.000002735 -0.000001182 10 6 0.000000129 -0.000000047 0.000000316 11 6 0.000000139 -0.000000278 -0.000001493 12 6 0.000000356 -0.000001400 0.000001404 13 6 -0.000000235 0.000000357 0.000000435 14 6 -0.000000038 0.000000957 -0.000002765 15 6 0.000000434 -0.000000971 -0.000001862 16 6 0.000000354 -0.000000861 0.000000222 17 6 -0.000000521 0.000001965 0.000000686 18 6 0.000000411 -0.000001106 -0.000001737 19 6 -0.000000073 -0.000000593 0.000000115 20 6 -0.000000499 0.000002254 0.000000809 21 6 0.000000305 -0.000001928 0.000004054 22 6 0.000000746 -0.000002701 -0.000001961 23 6 -0.000000175 0.000000955 0.000000734 24 6 0.000000169 -0.000000350 -0.000001642 25 6 -0.000000314 0.000000002 0.000005362 26 6 0.000000314 -0.000001102 -0.000002134 27 6 -0.000000251 0.000001303 -0.000001065 28 6 0.000000118 -0.000000317 -0.000001991 29 6 -0.000000332 0.000002066 -0.000000912 30 6 -0.000000113 0.000001290 -0.000001428 31 6 -0.000000332 0.000002106 -0.000001367 32 1 0.000000430 -0.000001455 -0.000001890 33 1 0.000000192 -0.000001398 0.000001639 34 1 0.000000431 -0.000002653 0.000001033 35 1 -0.000000280 0.000002016 -0.000002384 36 1 -0.000000153 0.000001459 -0.000002670 37 1 0.000000121 0.000000656 -0.000004034 38 1 -0.000000394 0.000001572 0.000001912 39 1 -0.000000641 0.000002890 0.000000878 40 1 0.000000377 -0.000001595 0.000000173 41 1 -0.000000814 0.000003479 0.000001082 42 1 0.000000388 -0.000003155 0.000003487 43 1 0.000000944 -0.000003700 -0.000002119 44 1 -0.000000620 0.000001032 0.000006257 45 1 0.000000657 -0.000002377 -0.000002462 46 1 -0.000000383 0.000001934 -0.000000795 47 1 0.000000366 -0.000000976 -0.000002277 48 1 -0.000000683 0.000003367 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000051 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 110 DE= -3.23D-11 DEPred=-2.79D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00249 0.00350 0.00463 0.00646 Eigenvalues --- 0.00878 0.00937 0.01287 0.01501 0.01522 Eigenvalues --- 0.01603 0.01843 0.01983 0.02081 0.02106 Eigenvalues --- 0.02148 0.02153 0.02187 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02224 0.02240 0.02266 Eigenvalues --- 0.02276 0.02285 0.02309 0.02315 0.02484 Eigenvalues --- 0.02506 0.02801 0.02896 0.03045 0.04099 Eigenvalues --- 0.04876 0.05184 0.05312 0.05632 0.05702 Eigenvalues --- 0.05719 0.05842 0.06679 0.07094 0.07372 Eigenvalues --- 0.07749 0.08467 0.08866 0.09225 0.12311 Eigenvalues --- 0.13733 0.14824 0.15314 0.15956 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16013 Eigenvalues --- 0.16035 0.16051 0.16101 0.16333 0.17293 Eigenvalues --- 0.17571 0.19932 0.20381 0.20586 0.22051 Eigenvalues --- 0.22450 0.22782 0.23083 0.23719 0.24079 Eigenvalues --- 0.24265 0.24467 0.24929 0.25011 0.25246 Eigenvalues --- 0.25530 0.25973 0.26700 0.26843 0.28020 Eigenvalues --- 0.28420 0.29269 0.29870 0.31103 0.31567 Eigenvalues --- 0.32576 0.33748 0.34092 0.34321 0.34556 Eigenvalues --- 0.34578 0.34636 0.34976 0.35007 0.35279 Eigenvalues --- 0.35454 0.35479 0.35543 0.35617 0.35682 Eigenvalues --- 0.35702 0.35876 0.35937 0.36268 0.36579 Eigenvalues --- 0.37130 0.39872 0.40837 0.42135 0.42507 Eigenvalues --- 0.42809 0.43415 0.44451 0.45928 0.46128 Eigenvalues --- 0.46612 0.46888 0.47295 0.47562 0.47713 Eigenvalues --- 0.48206 0.49339 0.50320 0.50994 0.52323 Eigenvalues --- 0.52918 0.53397 0.55379 0.56587 0.60615 Eigenvalues --- 0.63581 0.65780 1.30207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.50405771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16292578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02897 0.00000 0.00000 0.00001 0.00001 3.02898 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05769 0.00000 0.00000 0.00001 0.00001 1.05770 D12 3.12695 0.00000 0.00000 0.00001 0.00001 3.12696 D13 1.96667 0.00000 0.00000 0.00003 0.00003 1.96670 D14 -2.23905 0.00000 0.00000 0.00003 0.00003 -2.23902 D15 -0.16979 0.00000 0.00000 0.00003 0.00003 -0.16976 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 -0.00000 0.00000 -0.00002 -0.00002 -3.01911 D19 0.12977 -0.00000 0.00000 -0.00002 -0.00002 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20720 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16422 0.00000 0.00000 0.00000 0.00000 1.16422 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91595 0.00000 0.00000 0.00000 0.00000 -0.91595 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00001 -0.00001 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00001 -0.00001 -2.25645 D66 0.88159 0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00001 -0.00001 -0.17301 D68 2.96504 0.00000 0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95746 -0.00000 0.00000 -0.00003 -0.00003 -2.95749 D90 0.18419 -0.00000 0.00000 -0.00003 -0.00003 0.18416 D91 0.19222 -0.00000 0.00000 -0.00003 -0.00003 0.19219 D92 -2.94931 -0.00000 0.00000 -0.00003 -0.00003 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.419706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549763 2.613159 2 9 0 -3.555812 -0.925782 1.739880 3 9 0 -6.938347 -0.987074 -1.492571 4 8 0 -0.783351 0.307722 -1.220960 5 7 0 -2.204895 2.004743 0.785067 6 7 0 1.569474 -1.036503 0.238549 7 7 0 -1.995514 2.742862 -0.324590 8 7 0 -3.831069 3.466075 0.764903 9 7 0 8.697608 0.778773 -1.731848 10 6 0 -1.506805 -0.179097 -0.116109 11 6 0 -0.867423 -1.537312 0.291550 12 6 0 -1.388679 0.834270 1.047762 13 6 0 -2.976216 -0.397395 -0.489825 14 6 0 -0.783724 -2.490941 -0.902944 15 6 0 0.499034 -1.348828 0.899830 16 6 0 -3.934697 -0.765131 0.452710 17 6 0 -3.419988 -0.236709 -1.803085 18 6 0 2.669534 -0.932277 1.066361 19 6 0 -5.270005 -0.969424 0.152016 20 6 0 -4.751625 -0.432634 -2.158586 21 6 0 -3.307948 2.438367 1.413204 22 6 0 2.416824 -1.173159 2.389462 23 6 0 -5.651474 -0.795732 -1.169790 24 6 0 3.974366 -0.574138 0.479066 25 6 0 -2.994506 3.608088 -0.292218 26 6 0 5.158473 -0.666093 1.222941 27 6 0 4.034982 -0.132627 -0.849041 28 6 0 6.375834 -0.316986 0.660361 29 6 0 5.247866 0.217490 -1.423052 30 6 0 6.421637 0.126956 -0.666859 31 6 0 7.682354 0.487990 -1.256645 32 1 0 -1.519059 -1.968848 1.058449 33 1 0 -0.344507 1.144792 1.133310 34 1 0 -1.720165 0.407365 1.994169 35 1 0 -0.125942 -2.073295 -1.665880 36 1 0 -1.773975 -2.651233 -1.335290 37 1 0 -0.383416 -3.454981 -0.582200 38 1 0 -1.027228 1.242334 -1.341101 39 1 0 -2.694792 0.040890 -2.558926 40 1 0 -5.980316 -1.250639 0.919206 41 1 0 -5.092946 -0.308915 -3.179138 42 1 0 -3.676143 1.985228 2.323183 43 1 0 3.096204 -1.142899 3.228377 44 1 0 -3.115932 4.364883 -1.053814 45 1 0 5.135630 -1.024018 2.246410 46 1 0 3.118271 -0.065548 -1.422785 47 1 0 7.289905 -0.391356 1.238468 48 1 0 5.291618 0.561327 -2.450358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530780 4.239651 6.295574 0.000000 5 N 4.975745 3.365207 6.045178 2.987443 0.000000 6 N 2.561234 5.341798 8.682295 3.077806 4.877881 7 N 5.885702 4.489489 6.301445 2.864040 1.349073 8 N 7.045471 4.507189 5.880638 4.817410 2.186399 9 N 9.345100 12.849307 15.737171 9.506391 11.256217 10 C 3.802519 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818186 12 C 3.569927 2.876330 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953125 4.137476 6.363070 2.816673 5.008022 15 C 1.744473 4.162502 7.821067 2.981010 4.309390 16 C 5.225813 1.351358 3.585428 3.726013 3.282511 17 C 6.219882 3.611907 3.610861 2.754474 3.633055 18 C 2.534955 6.261678 9.942964 4.323407 5.697831 19 C 6.537329 2.337022 2.342722 4.862739 4.317560 20 C 7.374199 4.107457 2.352176 4.144209 4.592573 21 C 5.820732 3.389048 5.775550 4.225170 1.341384 22 C 1.715217 6.012947 10.130352 5.046709 5.833818 23 C 7.481096 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643093 11.097079 5.128706 6.702800 25 C 7.009248 5.000046 6.173350 4.079729 2.086802 26 C 4.698244 8.733465 12.402019 6.498172 7.845016 27 C 4.972983 8.059265 11.025342 4.852686 6.795199 28 C 6.073532 10.008675 13.503760 7.428563 8.890156 29 C 6.290370 9.424222 12.245800 6.035277 7.975820 30 C 6.755829 10.317467 13.431754 7.228523 8.947134 31 C 8.189495 11.716411 14.696815 8.467699 10.209154 32 H 2.789256 2.387614 6.069619 3.304503 4.041601 33 H 3.266063 3.868808 7.410724 2.536899 2.078901 34 H 3.218259 2.282881 6.428938 3.350314 2.061191 35 H 4.400735 4.967896 6.900636 2.509857 5.192262 36 H 4.818385 3.950797 5.428159 3.122470 5.134172 37 H 3.891543 4.674719 7.063035 3.837433 5.915724 38 H 5.159529 4.537280 6.319378 0.973350 2.547304 39 H 6.419170 4.489492 4.494617 2.348395 3.908837 40 H 6.954880 2.580167 2.608440 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773606 5.422986 42 H 5.678569 2.971313 5.834084 4.872702 2.128557 43 H 2.451321 6.819976 11.090710 6.078803 6.631671 44 H 7.964974 5.999112 6.591419 4.682887 3.127575 45 H 4.423837 8.706743 12.639710 6.987883 8.074170 46 H 4.905135 7.435444 10.098992 3.924629 6.123463 47 H 6.774302 10.870446 14.500228 8.468468 9.802963 48 H 7.116546 9.901848 12.364747 6.203304 8.291510 6 7 8 9 10 6 N 0.000000 7 N 5.225884 0.000000 8 N 7.050967 2.253730 0.000000 9 N 7.614984 10.962704 13.054620 0.000000 10 C 3.213164 2.969873 4.411991 10.375846 0.000000 11 C 2.488390 4.469017 5.834479 10.047298 1.555552 12 C 3.592393 2.427822 3.601622 10.462432 1.547728 13 C 4.647826 3.293978 4.151086 11.798481 1.531824 14 C 2.992647 5.403297 6.895946 10.063487 2.546876 15 C 1.296411 4.946099 6.476981 8.869556 2.534520 16 C 5.515017 4.082970 4.243973 12.912438 2.561572 17 C 5.450015 3.618414 4.524838 12.160280 2.551367 18 C 1.380677 6.099513 7.854567 6.862604 4.405375 19 C 6.840356 4.972978 4.703171 14.202089 3.854631 20 C 6.787283 4.587316 4.959248 13.510421 3.842506 21 C 6.102768 2.198893 1.322927 12.521141 3.526192 22 C 2.315838 6.493845 7.949708 7.761667 4.760348 23 C 7.360943 5.157718 5.021943 14.446145 4.320736 24 C 2.460718 6.876613 8.793738 5.387720 5.527524 25 C 6.533288 1.321987 1.355548 12.115407 4.072719 26 C 3.739939 8.074364 9.904367 4.831552 6.815875 27 C 2.842283 6.701520 8.799445 4.832192 5.590238 28 C 4.878188 8.967288 10.885924 3.509129 7.921989 29 C 4.226581 7.749237 9.887746 3.508719 6.891369 30 C 5.071181 8.820914 10.877391 2.595980 7.953438 31 C 6.475105 9.980696 12.062942 1.158064 9.283667 32 H 3.328744 4.933560 5.913540 10.941455 2.140781 33 H 3.036770 2.721235 4.204782 9.492257 2.159784 34 H 3.998585 3.302576 3.914425 11.070281 2.200621 35 H 2.752494 5.337577 7.093751 9.273277 2.810082 36 H 4.032738 5.492437 6.787040 11.026162 2.769339 37 H 3.215034 6.409249 7.848695 10.085204 3.494375 38 H 3.798849 2.054861 4.152325 9.743716 1.936768 39 H 5.212543 3.575179 4.906207 11.446191 2.725264 40 H 7.583435 5.777000 5.185602 15.052842 4.715123 41 H 7.523152 5.201526 5.603423 13.908886 4.717988 42 H 6.402582 3.226334 2.155260 13.077023 3.916692 43 H 3.358764 7.324500 8.677469 7.724790 5.770805 44 H 7.266237 2.101917 2.151048 12.364451 4.910838 45 H 4.092570 8.464788 10.136937 5.635981 7.100516 46 H 2.470133 5.936665 8.096398 5.651319 4.807455 47 H 5.842891 9.923984 11.780496 3.489070 8.902923 48 H 4.861855 7.898119 10.099450 3.487736 7.226030 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839902 4.494284 17 C 3.548894 3.660675 1.395495 3.583532 4.888894 18 C 3.671031 4.426074 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853315 5.829664 20 C 4.723400 4.816131 2.436818 4.643006 6.145140 21 C 4.797947 2.527898 3.431197 6.002859 5.394395 22 C 3.914093 4.506859 6.162547 4.777028 2.434704 23 C 5.056935 5.074038 2.788912 5.161388 6.512909 24 C 4.940221 5.573982 7.020012 5.312580 3.585403 25 C 5.598251 3.473945 4.010396 6.516034 6.180357 26 C 6.159377 6.719149 8.317387 6.569563 4.720265 27 C 5.225673 5.826564 7.025385 5.365117 4.128029 28 C 7.354589 7.858952 9.422856 7.643904 5.971500 29 C 6.589078 7.108380 8.299670 6.632209 5.513669 30 C 7.537819 8.027530 9.414133 7.669833 6.301561 31 C 8.921740 9.365566 10.722734 8.981849 7.721682 32 H 1.094982 2.806169 2.643846 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190202 2.642766 34 H 2.721737 1.089870 2.897503 4.203612 3.034243 35 H 2.160695 4.172804 3.509389 1.090494 2.738305 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722317 38 H 3.227619 2.450271 2.685505 3.766779 3.750382 39 H 3.735667 3.917088 2.133652 3.578355 4.908649 40 H 5.159246 5.044454 3.426079 5.644745 6.480123 41 H 5.604434 5.735430 3.423563 5.339634 6.999260 42 H 4.942139 2.860751 3.752307 6.229773 5.529373 43 H 4.948824 5.364555 7.159265 5.825708 3.494257 44 H 6.457685 4.457045 4.797592 7.243222 7.037840 45 H 6.334160 6.888874 8.583803 6.863603 4.839091 46 H 4.581571 5.217841 6.174407 4.623671 3.728505 47 H 8.291674 8.766774 10.410584 8.612629 6.866393 48 H 7.060887 7.545708 8.551018 6.972849 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634786 6.767556 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402611 4.184866 6.871087 4.129564 4.804637 22 C 6.652768 7.247259 1.368387 8.008434 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745872 1.475047 9.258596 9.117025 25 C 4.534746 4.152857 7.385255 5.131165 4.785210 26 C 9.126270 9.106656 2.508024 10.487709 10.473742 27 C 8.100025 7.516489 2.484482 9.396017 8.888722 28 C 10.322354 10.101145 3.778898 11.675172 11.479554 29 C 9.423561 8.688062 3.763899 10.701179 10.047562 30 C 10.454803 9.913669 4.266649 11.771452 11.286282 31 C 11.808814 11.139380 5.704548 13.109996 12.500595 32 H 2.766074 3.847364 4.314957 3.986235 4.812354 33 H 4.123164 4.470966 3.661031 5.449162 5.722546 34 H 2.941937 4.209913 4.682406 4.229709 5.209676 35 H 4.550422 3.773939 4.072069 5.566387 4.932695 36 H 3.379800 2.959412 5.335495 4.154852 3.803472 37 H 4.573612 4.590055 4.289789 5.531349 5.540833 38 H 3.962456 2.850666 4.918420 5.012228 4.164725 39 H 3.355144 1.083636 6.547194 3.873198 2.148269 40 H 2.153577 3.872235 8.656959 1.082684 3.413447 41 H 3.839270 2.167378 8.869552 3.400619 1.083205 42 H 3.336165 4.693475 7.096412 3.998041 5.204707 43 H 7.568395 8.282363 2.213758 8.915579 9.545274 44 H 5.408977 4.672098 8.125679 5.877830 5.187695 45 H 9.249606 9.498255 2.735426 10.614457 10.840273 46 H 7.331525 6.551545 2.673655 8.582550 7.912737 47 H 11.258277 11.134485 4.655109 12.620058 12.511599 48 H 9.762796 8.771995 4.633949 10.984691 10.096525 21 22 23 24 25 21 C 0.000000 22 C 6.838802 0.000000 23 C 4.756403 8.826559 0.000000 24 C 7.935987 2.536607 9.768552 0.000000 25 C 2.091640 7.702871 5.217590 8.164010 0.000000 26 C 9.019653 3.022337 11.072349 1.401398 9.329276 27 C 8.102246 3.766835 9.714423 1.400883 7.982274 28 C 10.096255 4.404154 12.175170 2.421992 10.203768 29 C 9.283243 4.948128 10.949264 2.422092 8.983965 30 C 10.214406 5.202876 12.118757 2.791740 10.046013 31 C 11.476881 6.616594 13.395762 4.229655 11.165145 32 H 4.769645 4.230354 4.839225 5.697246 5.924817 33 H 3.245559 3.817822 6.101950 4.694190 3.888759 34 H 2.642639 4.446233 5.187800 5.973823 4.134747 35 H 6.321473 4.870493 5.692958 4.864235 6.511046 36 H 5.984256 5.798386 4.301776 6.375706 6.461950 37 H 6.875032 4.677481 5.930371 5.330647 7.535836 38 H 3.770726 5.622562 5.056354 5.623923 3.250712 39 H 4.679923 7.217276 3.372181 7.354272 4.237062 40 H 4.581959 8.525235 2.163095 9.987346 5.830081 41 H 5.641222 9.388976 2.141594 9.781050 5.299120 42 H 1.081186 6.863239 4.882267 8.275349 3.152559 43 H 7.558669 1.079931 9.797258 2.941661 8.489005 44 H 3.136003 8.552043 5.751032 8.775874 1.080514 45 H 9.163860 2.726648 11.317426 2.162044 9.695367 46 H 7.457125 4.031384 8.803726 2.146765 7.220790 47 H 10.970521 5.067831 13.169757 3.406303 11.140361 48 H 9.612644 5.890394 11.101024 3.406751 9.088464 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152852 8.075670 7.531879 8.391884 33 H 5.793974 4.974077 6.893726 6.218482 7.075118 34 H 7.004481 6.441828 8.237045 7.763176 8.570217 35 H 6.184702 4.663336 7.125244 5.846749 6.979250 36 H 7.651415 6.350102 8.709231 7.585745 8.679469 37 H 6.461343 5.534571 7.555026 6.775353 7.690655 38 H 6.962708 5.268644 7.825768 6.358760 7.562027 39 H 8.745062 6.945766 9.631621 8.025411 9.311100 40 H 11.158251 10.231464 12.394077 11.563463 12.578625 41 H 11.162324 9.422288 12.094409 10.502064 11.793522 42 H 9.289267 8.602893 10.445449 9.838553 10.693862 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947869 8.450154 10.721563 9.342929 10.443896 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400820 3.328653 0.000000 34 H 9.948952 2.561719 1.782501 0.000000 35 H 8.227827 3.061642 4.270752 4.700125 0.000000 36 H 9.964089 2.502123 4.748386 4.521417 1.777446 37 H 9.003251 2.487972 4.909419 4.831386 1.774742 38 H 8.742596 4.038741 2.568721 3.507329 3.451260 39 H 10.468094 4.301952 4.513872 4.670640 3.444750 40 H 13.943663 4.520845 6.127501 4.696106 6.452374 41 H 12.943699 5.786639 6.577092 6.217059 5.483988 42 H 12.003014 4.678385 3.636197 2.534513 6.707322 43 H 6.618761 5.166375 4.632638 5.208070 5.933094 44 H 11.474947 6.864969 4.778419 5.186551 7.124942 45 H 4.587305 6.825601 5.997886 7.008166 6.640115 46 H 4.600529 5.593201 4.470948 5.942195 3.822965 47 H 2.674482 8.950906 7.788136 9.076915 8.139959 48 H 2.673190 8.068384 6.704403 8.303169 6.075080 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964535 4.801582 0.000000 39 H 3.097211 4.633683 2.389003 0.000000 40 H 4.973704 6.199890 5.988071 4.955817 0.000000 41 H 4.461144 6.230690 4.723857 2.501634 4.297755 42 H 6.204793 6.991365 4.582098 5.345886 4.213218 43 H 6.842571 5.654553 6.600921 8.272234 9.366275 44 H 7.148843 8.296947 3.767695 4.597786 6.605421 45 H 7.951040 6.661117 7.482473 9.248826 11.197191 46 H 5.534211 4.945366 4.347687 5.924005 9.469617 47 H 9.689437 8.460524 8.859899 10.691174 13.301844 48 H 7.841334 7.199080 6.451514 8.004086 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127476 0.000000 43 H 10.431393 7.514602 0.000000 44 H 5.501815 4.169017 9.341491 0.000000 45 H 11.600505 9.311756 2.266638 10.393267 0.000000 46 H 8.400481 8.025087 4.774357 7.657032 4.295509 47 H 13.147511 11.272930 4.702306 11.668667 2.461119 48 H 10.446417 10.258408 6.322362 9.332967 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905332839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000842 -0.000003088 -0.000002025 2 9 0.000000481 -0.000002396 -0.000000205 3 9 -0.000000404 0.000001269 0.000000703 4 8 -0.000000339 0.000001405 0.000000652 5 7 0.000000056 -0.000001095 0.000003106 6 7 0.000000335 -0.000000135 -0.000001672 7 7 -0.000000250 0.000000089 0.000004302 8 7 -0.000000279 -0.000001219 0.000005114 9 7 -0.000000493 0.000002752 -0.000001235 10 6 -0.000000108 -0.000000033 0.000000382 11 6 0.000000143 -0.000000496 -0.000001597 12 6 0.000000055 -0.000001188 0.000001507 13 6 -0.000000250 0.000000299 0.000000269 14 6 -0.000000072 0.000001009 -0.000002750 15 6 0.000000172 -0.000001134 -0.000001503 16 6 0.000000261 -0.000000864 0.000000186 17 6 -0.000000303 0.000001919 0.000000922 18 6 0.000000276 -0.000001104 -0.000001624 19 6 0.000000237 -0.000000605 0.000000430 20 6 -0.000000529 0.000002271 0.000000783 21 6 0.000000553 -0.000002259 0.000003956 22 6 0.000000767 -0.000002810 -0.000002001 23 6 -0.000000240 0.000000979 0.000000569 24 6 0.000000127 -0.000000304 -0.000001709 25 6 -0.000000396 0.000000300 0.000005271 26 6 0.000000370 -0.000001163 -0.000002050 27 6 -0.000000248 0.000001319 -0.000001054 28 6 0.000000229 -0.000000441 -0.000001798 29 6 -0.000000558 0.000002163 -0.000001057 30 6 -0.000000247 0.000001251 -0.000001371 31 6 -0.000000185 0.000002146 -0.000001389 32 1 0.000000455 -0.000001429 -0.000001935 33 1 0.000000213 -0.000001456 0.000001594 34 1 0.000000529 -0.000002568 0.000001009 35 1 -0.000000271 0.000002012 -0.000002401 36 1 -0.000000134 0.000001485 -0.000002664 37 1 0.000000109 0.000000664 -0.000004006 38 1 -0.000000407 0.000001541 0.000001871 39 1 -0.000000704 0.000002888 0.000000864 40 1 0.000000305 -0.000001598 0.000000134 41 1 -0.000000832 0.000003480 0.000001037 42 1 0.000000416 -0.000003121 0.000003511 43 1 0.000000901 -0.000003751 -0.000002146 44 1 -0.000000605 0.000001040 0.000006227 45 1 0.000000668 -0.000002413 -0.000002527 46 1 -0.000000345 0.000001992 -0.000000766 47 1 0.000000366 -0.000001017 -0.000002317 48 1 -0.000000667 0.000003414 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000090 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= 9.09D-12 DEPred=-1.42D-11 R=-6.41D-01 Trust test=-6.41D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00146 0.00229 0.00293 0.00487 0.00649 Eigenvalues --- 0.00892 0.00944 0.01284 0.01511 0.01528 Eigenvalues --- 0.01615 0.01844 0.01996 0.02079 0.02106 Eigenvalues --- 0.02148 0.02154 0.02189 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02225 0.02240 0.02261 Eigenvalues --- 0.02274 0.02285 0.02311 0.02317 0.02483 Eigenvalues --- 0.02505 0.02812 0.02971 0.03042 0.04098 Eigenvalues --- 0.04881 0.05186 0.05342 0.05629 0.05708 Eigenvalues --- 0.05740 0.05883 0.06706 0.07039 0.07359 Eigenvalues --- 0.07793 0.08463 0.08848 0.09238 0.12402 Eigenvalues --- 0.14121 0.14932 0.15301 0.15957 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16012 0.16016 Eigenvalues --- 0.16044 0.16052 0.16104 0.16336 0.17281 Eigenvalues --- 0.17663 0.20314 0.20515 0.20704 0.22055 Eigenvalues --- 0.22473 0.22774 0.23064 0.23709 0.24084 Eigenvalues --- 0.24259 0.24429 0.24930 0.25011 0.25264 Eigenvalues --- 0.25571 0.25975 0.26707 0.26761 0.28037 Eigenvalues --- 0.28481 0.29254 0.29869 0.31057 0.31644 Eigenvalues --- 0.32551 0.33771 0.34074 0.34272 0.34564 Eigenvalues --- 0.34577 0.34602 0.34977 0.35032 0.35296 Eigenvalues --- 0.35456 0.35480 0.35554 0.35617 0.35675 Eigenvalues --- 0.35705 0.35870 0.35937 0.36254 0.36564 Eigenvalues --- 0.37080 0.40008 0.40852 0.42151 0.42673 Eigenvalues --- 0.42929 0.43421 0.44421 0.45977 0.46185 Eigenvalues --- 0.46631 0.46928 0.47312 0.47581 0.47755 Eigenvalues --- 0.48304 0.49406 0.50360 0.50862 0.52249 Eigenvalues --- 0.52919 0.53453 0.55422 0.56590 0.60680 Eigenvalues --- 0.63565 0.65736 1.30177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.47345934D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32629 0.67371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 0.00000 -0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00001 0.00001 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00001 0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 -0.00001 0.00001 -0.00000 1.05770 D12 3.12696 -0.00000 -0.00001 0.00001 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00002 0.00001 -0.00000 1.96670 D14 -2.23902 -0.00000 -0.00002 0.00002 -0.00000 -2.23902 D15 -0.16976 -0.00000 -0.00002 0.00002 -0.00000 -0.16976 D16 -0.01977 0.00000 -0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00001 -0.00001 0.00000 -3.01910 D19 0.12975 0.00000 0.00001 -0.00001 0.00000 0.12975 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92972 0.00000 -0.00000 0.00000 0.00000 -0.92972 D31 1.22382 -0.00000 -0.00000 0.00000 0.00000 1.22382 D32 -3.00989 0.00000 -0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 0.00000 0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 0.00000 0.00000 1.20721 D36 1.16422 0.00000 -0.00000 0.00000 0.00000 1.16423 D37 -2.96542 -0.00000 -0.00000 0.00000 0.00000 -2.96542 D38 -0.91595 0.00000 -0.00000 0.00000 0.00000 -0.91594 D39 1.29037 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 0.00000 -0.00000 0.09974 D50 1.18182 0.00000 -0.00000 0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 -0.00000 0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 -0.00000 2.20573 D54 1.10590 0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99529 0.00000 0.00000 -0.00000 0.00000 -0.99528 D56 -3.08751 0.00000 0.00000 -0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00001 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00001 -2.25645 D66 0.88159 -0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96503 -0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 0.00000 -0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 0.00000 0.00002 0.00001 0.00003 -2.95746 D90 0.18416 0.00000 0.00002 0.00001 0.00003 0.18419 D91 0.19219 0.00000 0.00002 0.00001 0.00003 0.19222 D92 -2.94934 0.00000 0.00002 0.00001 0.00003 -2.94931 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.209491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549763 2.613163 2 9 0 -3.555810 -0.925775 1.739884 3 9 0 -6.938349 -0.987078 -1.492562 4 8 0 -0.783352 0.307715 -1.220964 5 7 0 -2.204892 2.004746 0.785056 6 7 0 1.569474 -1.036502 0.238552 7 7 0 -1.995509 2.742861 -0.324603 8 7 0 -3.831068 3.466076 0.764883 9 7 0 8.697606 0.778782 -1.731844 10 6 0 -1.506805 -0.179099 -0.116109 11 6 0 -0.867423 -1.537313 0.291554 12 6 0 -1.388677 0.834274 1.047757 13 6 0 -2.976216 -0.397397 -0.489823 14 6 0 -0.783725 -2.490946 -0.902936 15 6 0 0.499034 -1.348827 0.899834 16 6 0 -3.934697 -0.765129 0.452715 17 6 0 -3.419989 -0.236716 -1.803083 18 6 0 2.669534 -0.932277 1.066362 19 6 0 -5.270005 -0.969422 0.152023 20 6 0 -4.751627 -0.432641 -2.158582 21 6 0 -3.307947 2.438371 1.413190 22 6 0 2.416826 -1.173161 2.389464 23 6 0 -5.651475 -0.795735 -1.169783 24 6 0 3.974365 -0.574137 0.479067 25 6 0 -2.994502 3.608086 -0.292236 26 6 0 5.158477 -0.666130 1.222930 27 6 0 4.034976 -0.132588 -0.849027 28 6 0 6.375838 -0.317020 0.660352 29 6 0 5.247860 0.217533 -1.423037 30 6 0 6.421635 0.126962 -0.666855 31 6 0 7.682352 0.487998 -1.256641 32 1 0 -1.519059 -1.968846 1.058454 33 1 0 -0.344505 1.144795 1.133302 34 1 0 -1.720163 0.407373 1.994166 35 1 0 -0.125941 -2.073303 -1.665873 36 1 0 -1.773975 -2.651238 -1.335283 37 1 0 -0.383417 -3.454985 -0.582189 38 1 0 -1.027227 1.242327 -1.341108 39 1 0 -2.694794 0.040879 -2.558926 40 1 0 -5.980316 -1.250634 0.919215 41 1 0 -5.092950 -0.308926 -3.179134 42 1 0 -3.676143 1.985236 2.323170 43 1 0 3.096207 -1.142900 3.228378 44 1 0 -3.115928 4.364877 -1.053836 45 1 0 5.135638 -1.024087 2.246388 46 1 0 3.118261 -0.065480 -1.422761 47 1 0 7.289913 -0.391419 1.238448 48 1 0 5.291608 0.561400 -2.450332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530784 4.239651 6.295574 0.000000 5 N 4.975751 3.365209 6.045178 2.987442 0.000000 6 N 2.561234 5.341797 8.682295 3.077806 4.877878 7 N 5.885708 4.489492 6.301447 2.864040 1.349073 8 N 7.045478 4.507189 5.880632 4.817407 2.186399 9 N 9.345099 12.849304 15.737173 9.506390 11.256209 10 C 3.802523 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114332 6.351533 2.387238 3.818186 12 C 3.569934 2.876331 6.369412 2.406403 1.450939 13 C 4.990436 2.363622 4.129371 2.416693 2.826756 14 C 3.953123 4.137477 6.363072 2.816672 5.008021 15 C 1.744472 4.162501 7.821067 2.981011 4.309390 16 C 5.225814 1.351358 3.585428 3.726013 3.282512 17 C 6.219884 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261676 9.942964 4.323409 5.697831 19 C 6.537330 2.337022 2.342722 4.862739 4.317560 20 C 7.374200 4.107457 2.352176 4.144209 4.592573 21 C 5.820739 3.389047 5.775545 4.225168 1.341384 22 C 1.715217 6.012947 10.130353 5.046713 5.833823 23 C 7.481097 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643092 11.097080 5.128707 6.702797 25 C 7.009255 5.000047 6.173349 4.079727 2.086802 26 C 4.698244 8.733468 12.402021 6.498178 7.845031 27 C 4.972981 8.059258 11.025342 4.852678 6.795173 28 C 6.073532 10.008676 13.503762 7.428569 8.890167 29 C 6.290369 9.424215 12.245800 6.035269 7.975796 30 C 6.755828 10.317464 13.431755 7.228523 8.947128 31 C 8.189494 11.716408 14.696817 8.467698 10.209146 32 H 2.789256 2.387614 6.069618 3.304503 4.041602 33 H 3.266070 3.868809 7.410724 2.536899 2.078901 34 H 3.218265 2.282881 6.428937 3.350314 2.061191 35 H 4.400732 4.967898 6.900640 2.509856 5.192261 36 H 4.818383 3.950799 5.428161 3.122468 5.134172 37 H 3.891539 4.674719 7.063036 3.837432 5.915724 38 H 5.159533 4.537280 6.319379 0.973350 2.547303 39 H 6.419172 4.489492 4.494617 2.348395 3.908836 40 H 6.954880 2.580167 2.608440 5.832431 4.986915 41 H 8.326443 5.190380 2.590350 4.773606 5.422985 42 H 5.678576 2.971311 5.834077 4.872700 2.128557 43 H 2.451322 6.819977 11.090711 6.078807 6.631677 44 H 7.964980 5.999114 6.591419 4.682885 3.127575 45 H 4.423837 8.706749 12.639710 6.987894 8.074199 46 H 4.905133 7.435432 10.098991 3.924611 6.123418 47 H 6.774302 10.870450 14.500230 8.468476 9.802984 48 H 7.116545 9.901839 12.364746 6.203292 8.291471 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962693 13.054611 0.000000 10 C 3.213163 2.969874 4.411989 10.375844 0.000000 11 C 2.488390 4.469017 5.834478 10.047299 1.555552 12 C 3.592390 2.427822 3.601621 10.462426 1.547728 13 C 4.647825 3.293980 4.151083 11.798480 1.531824 14 C 2.992648 5.403297 6.895943 10.063490 2.546876 15 C 1.296412 4.946099 6.476981 8.869556 2.534520 16 C 5.515016 4.082973 4.243970 12.912437 2.561572 17 C 5.450016 3.618415 4.524832 12.160281 2.551367 18 C 1.380677 6.099513 7.854568 6.862604 4.405375 19 C 6.840355 4.972981 4.703167 14.202089 3.854631 20 C 6.787283 4.587317 4.959241 13.510423 3.842506 21 C 6.102765 2.198893 1.322927 12.521133 3.526190 22 C 2.315838 6.493850 7.949714 7.761666 4.760350 23 C 7.360943 5.157720 5.021937 14.446146 4.320736 24 C 2.460718 6.876610 8.793736 5.387719 5.527524 25 C 6.533284 1.321987 1.355548 12.115396 4.072718 26 C 3.739936 8.074379 9.904386 4.831552 6.815880 27 C 2.842286 6.701491 8.799417 4.832192 5.590230 28 C 4.878187 8.967299 10.885939 3.509130 7.921993 29 C 4.226583 7.749209 9.887718 3.508719 6.891362 30 C 5.071181 8.820906 10.877384 2.595980 7.953437 31 C 6.475105 9.980687 12.062933 1.158064 9.283665 32 H 3.328744 4.933562 5.913539 10.941456 2.140781 33 H 3.036766 2.721234 4.204783 9.492250 2.159784 34 H 3.998582 3.302576 3.914425 11.070275 2.200621 35 H 2.752493 5.337577 7.093748 9.273280 2.810082 36 H 4.032738 5.492436 6.787037 11.026164 2.769339 37 H 3.215036 6.409249 7.848693 10.085210 3.494375 38 H 3.798847 2.054861 4.152323 9.743712 1.936768 39 H 5.212543 3.575179 4.906200 11.446193 2.725264 40 H 7.583434 5.777003 5.185599 15.052841 4.715123 41 H 7.523153 5.201528 5.603415 13.908889 4.717988 42 H 6.402580 3.226334 2.155260 13.077016 3.916690 43 H 3.358764 7.324506 8.677477 7.724787 5.770808 44 H 7.266233 2.101917 2.151048 12.364439 4.910838 45 H 4.092565 8.464818 10.136974 5.635981 7.100524 46 H 2.470139 5.936613 8.096348 5.651319 4.807440 47 H 5.842889 9.924006 11.780524 3.489069 8.902929 48 H 4.861859 7.898074 10.099404 3.487736 7.226019 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889855 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839903 4.494284 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426074 5.880672 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853317 5.829664 20 C 4.723400 4.816131 2.436818 4.643007 6.145140 21 C 4.797946 2.527898 3.431193 6.002857 5.394395 22 C 3.914093 4.506864 6.162548 4.777026 2.434704 23 C 5.056935 5.074038 2.788912 5.161389 6.512909 24 C 4.940221 5.573979 7.020012 5.312580 3.585403 25 C 5.598250 3.473944 4.010395 6.516032 6.180357 26 C 6.159375 6.719161 8.317390 6.569553 4.720263 27 C 5.225676 5.826544 7.025380 5.365131 4.128031 28 C 7.354587 7.858959 9.422859 7.643896 5.971499 29 C 6.589081 7.108362 8.299666 6.632222 5.513670 30 C 7.537820 8.027525 9.414133 7.669836 6.301561 31 C 8.921740 9.365560 10.722733 8.981852 7.721682 32 H 1.094982 2.806171 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642766 34 H 2.721737 1.089870 2.897503 4.203613 3.034243 35 H 2.160695 4.172804 3.509390 1.090494 2.738305 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722317 38 H 3.227618 2.450271 2.685506 3.766778 3.750383 39 H 3.735667 3.917088 2.133652 3.578355 4.908649 40 H 5.159246 5.044454 3.426079 5.644747 6.480123 41 H 5.604434 5.735430 3.423563 5.339636 6.999261 42 H 4.942138 2.860751 3.752302 6.229771 5.529373 43 H 4.948824 5.364560 7.159267 5.825706 3.494257 44 H 6.457685 4.457044 4.797592 7.243221 7.037839 45 H 6.334155 6.888897 8.583808 6.863583 4.839087 46 H 4.581577 5.217806 6.174398 4.623699 3.728509 47 H 8.291671 8.766790 10.410589 8.612616 6.866391 48 H 7.060892 7.545680 8.551011 6.972870 6.151532 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402608 4.184861 6.871087 4.129560 4.804631 22 C 6.652768 7.247261 1.368387 8.008434 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745873 1.475047 9.258595 9.117026 25 C 4.534747 4.152854 7.385256 5.131165 4.785207 26 C 9.126272 9.106659 2.508024 10.487710 10.473744 27 C 8.100020 7.516487 2.484482 9.396013 8.888721 28 C 10.322356 10.101148 3.778898 11.675174 11.479557 29 C 9.423556 8.688060 3.763899 10.701175 10.047562 30 C 10.454801 9.913670 4.266649 11.771451 11.286283 31 C 11.808813 11.139381 5.704548 13.109995 12.500597 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123165 4.470966 3.661031 5.449162 5.722546 34 H 2.941937 4.209912 4.682406 4.229709 5.209675 35 H 4.550424 3.773941 4.072067 5.566390 4.932698 36 H 3.379802 2.959412 5.335495 4.154854 3.803473 37 H 4.573613 4.590055 4.289789 5.531349 5.540833 38 H 3.962457 2.850667 4.918421 5.012229 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336160 4.693469 7.096413 3.998034 5.204700 43 H 7.568396 8.282366 2.213757 8.915579 9.545276 44 H 5.408978 4.672096 8.125679 5.877830 5.187693 45 H 9.249610 9.498259 2.735426 10.614460 10.840276 46 H 7.331516 6.551540 2.673655 8.582544 7.912735 47 H 11.258281 11.134489 4.655109 12.620061 12.511602 48 H 9.762789 8.771992 4.633949 10.984686 10.096524 21 22 23 24 25 21 C 0.000000 22 C 6.838808 0.000000 23 C 4.756398 8.826560 0.000000 24 C 7.935985 2.536607 9.768552 0.000000 25 C 2.091640 7.702876 5.217589 8.164007 0.000000 26 C 9.019671 3.022339 11.072350 1.401398 9.329294 27 C 8.102220 3.766832 9.714421 1.400883 7.982244 28 C 10.096268 4.404155 12.175172 2.421992 10.203781 29 C 9.283218 4.948125 10.949263 2.422092 8.983935 30 C 10.214400 5.202874 12.118758 2.791739 10.046005 31 C 11.476873 6.616593 13.395763 4.229655 11.165135 32 H 4.769645 4.230354 4.839224 5.697246 5.924818 33 H 3.245560 3.817828 6.101950 4.694187 3.888759 34 H 2.642639 4.446237 5.187799 5.973820 4.134748 35 H 6.321471 4.870490 5.692962 4.864235 6.511045 36 H 5.984254 5.798385 4.301777 6.375706 6.461948 37 H 6.875031 4.677478 5.930371 5.330649 7.535834 38 H 3.770724 5.622566 5.056355 5.623922 3.250710 39 H 4.679918 7.217279 3.372181 7.354273 4.237059 40 H 4.581956 8.525235 2.163095 9.987345 5.830082 41 H 5.641216 9.388978 2.141594 9.781052 5.299117 42 H 1.081186 6.863245 4.882260 8.275348 3.152559 43 H 7.558676 1.079931 9.797259 2.941660 8.489012 44 H 3.136003 8.552048 5.751032 8.775870 1.080514 45 H 9.163894 2.726652 11.317428 2.162043 9.695402 46 H 7.457079 4.031380 8.803723 2.146765 7.220737 47 H 10.970546 5.067833 13.169760 3.406303 11.140387 48 H 9.612604 5.890390 11.101022 3.406751 9.088415 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805410 6.152856 8.075668 7.531882 8.391884 33 H 5.793988 4.974052 6.893736 6.218459 7.075112 34 H 7.004491 6.441810 8.237052 7.763160 8.570212 35 H 6.184690 4.663351 7.125235 5.846763 6.979252 36 H 7.651405 6.350115 8.709224 7.585757 8.679471 37 H 6.461328 5.534593 7.555015 6.775374 7.690660 38 H 6.962718 5.268627 7.825776 6.358744 7.562024 39 H 8.745065 6.945765 9.631625 8.025410 9.311102 40 H 11.158253 10.231460 12.394078 11.563459 12.578624 41 H 11.162326 9.422289 12.094412 10.502066 11.793524 42 H 9.289284 8.602870 10.445462 9.838530 10.693856 43 H 2.915834 4.304329 4.246506 5.302457 5.276729 44 H 9.947888 8.450122 10.721577 9.342896 10.443887 45 H 1.084491 3.404089 2.133905 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400813 3.328654 0.000000 34 H 9.948946 2.561721 1.782501 0.000000 35 H 8.227829 3.061641 4.270750 4.700125 0.000000 36 H 9.964091 2.502123 4.748386 4.521419 1.777446 37 H 9.003257 2.487971 4.909419 4.831386 1.774742 38 H 8.742592 4.038741 2.568721 3.507329 3.451260 39 H 10.468096 4.301952 4.513872 4.670639 3.444752 40 H 13.943661 4.520844 6.127501 4.696106 6.452377 41 H 12.943702 5.786639 6.577092 6.217058 5.483992 42 H 12.003008 4.678385 3.636198 2.534513 6.707320 43 H 6.618758 5.166375 4.632644 5.208075 5.933092 44 H 11.474937 6.864969 4.778419 5.186551 7.124940 45 H 4.587305 6.825595 5.997914 7.008187 6.640094 46 H 4.600529 5.593207 4.470903 5.942164 3.822996 47 H 2.674482 8.950902 7.788154 9.076929 8.139945 48 H 2.673190 8.068389 6.704368 8.303144 6.075103 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964533 4.801582 0.000000 39 H 3.097209 4.633683 2.389004 0.000000 40 H 4.973707 6.199891 5.988072 4.955817 0.000000 41 H 4.461144 6.230691 4.723858 2.501634 4.297755 42 H 6.204790 6.991363 4.582096 5.345880 4.213212 43 H 6.842569 5.654550 6.600925 8.272237 9.366275 44 H 7.148841 8.296945 3.767693 4.597783 6.605423 45 H 7.951021 6.661087 7.482490 9.248830 11.197193 46 H 5.534236 4.945407 4.347654 5.924001 9.469611 47 H 9.689424 8.460505 8.859912 10.691179 13.301847 48 H 7.841354 7.199112 6.451489 8.004083 11.903511 41 42 43 44 45 41 H 0.000000 42 H 6.127469 0.000000 43 H 10.431395 7.514610 0.000000 44 H 5.501813 4.169017 9.341498 0.000000 45 H 11.600506 9.311788 2.266649 10.393303 0.000000 46 H 8.400482 8.025046 4.774350 7.656975 4.295509 47 H 13.147514 11.272954 4.702310 11.668694 2.461120 48 H 10.446418 10.258372 6.322355 9.332914 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906330827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2631 2174. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000778 -0.000003135 -0.000001983 2 9 0.000000549 -0.000002417 -0.000000066 3 9 -0.000000299 0.000001282 0.000000721 4 8 -0.000000340 0.000001379 0.000000680 5 7 0.000000039 -0.000001130 0.000003194 6 7 0.000000072 -0.000000193 -0.000001544 7 7 -0.000000307 0.000000303 0.000003893 8 7 -0.000000035 -0.000001295 0.000005374 9 7 -0.000000557 0.000002734 -0.000001192 10 6 0.000000025 0.000000001 0.000000251 11 6 0.000000204 -0.000000423 -0.000001534 12 6 0.000000236 -0.000001492 0.000001488 13 6 -0.000000044 0.000000362 0.000000407 14 6 -0.000000048 0.000001036 -0.000002732 15 6 0.000000409 -0.000001078 -0.000001713 16 6 0.000000126 -0.000000878 0.000000215 17 6 -0.000000481 0.000001924 0.000000661 18 6 0.000000319 -0.000001105 -0.000001813 19 6 0.000000071 -0.000000605 0.000000258 20 6 -0.000000563 0.000002247 0.000000839 21 6 0.000000094 -0.000001961 0.000003971 22 6 0.000000707 -0.000002792 -0.000001918 23 6 -0.000000228 0.000000988 0.000000616 24 6 0.000000204 -0.000000307 -0.000001615 25 6 -0.000000314 0.000000091 0.000005281 26 6 0.000000352 -0.000001117 -0.000002063 27 6 -0.000000224 0.000001301 -0.000001104 28 6 0.000000163 -0.000000356 -0.000001901 29 6 -0.000000405 0.000002103 -0.000001036 30 6 -0.000000229 0.000001267 -0.000001401 31 6 -0.000000248 0.000002125 -0.000001377 32 1 0.000000408 -0.000001437 -0.000001893 33 1 0.000000218 -0.000001428 0.000001593 34 1 0.000000480 -0.000002584 0.000001066 35 1 -0.000000287 0.000001999 -0.000002393 36 1 -0.000000158 0.000001475 -0.000002674 37 1 0.000000103 0.000000662 -0.000004018 38 1 -0.000000446 0.000001541 0.000001904 39 1 -0.000000673 0.000002906 0.000000862 40 1 0.000000342 -0.000001595 0.000000142 41 1 -0.000000802 0.000003482 0.000001066 42 1 0.000000473 -0.000003131 0.000003475 43 1 0.000000937 -0.000003739 -0.000002082 44 1 -0.000000608 0.000001031 0.000006260 45 1 0.000000666 -0.000002360 -0.000002489 46 1 -0.000000368 0.000001936 -0.000000802 47 1 0.000000364 -0.000000970 -0.000002270 48 1 -0.000000679 0.000003355 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000028 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= -4.55D-12 DEPred=-3.21D-11 R= 1.42D-01 Trust test= 1.42D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00097 0.00283 0.00378 0.00451 0.00644 Eigenvalues --- 0.00882 0.00939 0.01323 0.01508 0.01542 Eigenvalues --- 0.01599 0.01844 0.01990 0.02079 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02194 0.02200 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02310 0.02318 0.02490 Eigenvalues --- 0.02509 0.02818 0.02922 0.03039 0.04098 Eigenvalues --- 0.04885 0.05193 0.05323 0.05634 0.05707 Eigenvalues --- 0.05749 0.05858 0.06546 0.07119 0.07320 Eigenvalues --- 0.07800 0.08451 0.08868 0.09241 0.12302 Eigenvalues --- 0.14190 0.15128 0.15562 0.15957 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16012 0.16013 Eigenvalues --- 0.16040 0.16049 0.16103 0.16332 0.17306 Eigenvalues --- 0.17733 0.20354 0.20450 0.21339 0.22059 Eigenvalues --- 0.22497 0.22776 0.23102 0.23729 0.24092 Eigenvalues --- 0.24267 0.24463 0.24928 0.25011 0.25246 Eigenvalues --- 0.25586 0.25972 0.26725 0.26831 0.28113 Eigenvalues --- 0.28710 0.29242 0.29841 0.31139 0.31652 Eigenvalues --- 0.32643 0.33748 0.34097 0.34361 0.34566 Eigenvalues --- 0.34579 0.34682 0.34979 0.35023 0.35312 Eigenvalues --- 0.35459 0.35480 0.35566 0.35619 0.35689 Eigenvalues --- 0.35720 0.35880 0.35936 0.36267 0.36594 Eigenvalues --- 0.37155 0.39929 0.40846 0.42147 0.42711 Eigenvalues --- 0.43123 0.43487 0.44564 0.45985 0.46109 Eigenvalues --- 0.46659 0.46877 0.47293 0.47569 0.47713 Eigenvalues --- 0.48277 0.49367 0.50269 0.51046 0.52334 Eigenvalues --- 0.52928 0.53460 0.55458 0.56586 0.60752 Eigenvalues --- 0.63554 0.65757 1.30252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.56524627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65324 0.34676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 -0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 -0.00000 -0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 0.00000 0.00000 1.29999 D8 3.02898 0.00000 0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 0.00000 -0.00001 -0.00001 1.96669 D14 -2.23902 0.00000 0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16976 -0.00000 0.00000 -0.00001 -0.00001 -0.16977 D16 -0.01977 -0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 0.00001 0.00000 -3.01910 D19 0.12975 -0.00000 -0.00000 0.00001 0.00000 0.12976 D20 -0.00440 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 -0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 -0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 -0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 -0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 -0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95746 -0.00000 -0.00001 0.00000 -0.00001 -2.95747 D90 0.18419 -0.00000 -0.00001 0.00000 -0.00001 0.18418 D91 0.19222 -0.00000 -0.00001 0.00000 -0.00001 0.19221 D92 -2.94931 -0.00000 -0.00001 0.00000 -0.00001 -2.94932 D93 3.14106 0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 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=-3.225388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758484 -1.549762 2.613163 2 9 0 -3.555810 -0.925778 1.739883 3 9 0 -6.938348 -0.987076 -1.492566 4 8 0 -0.783351 0.307718 -1.220961 5 7 0 -2.204894 2.004746 0.785061 6 7 0 1.569474 -1.036500 0.238552 7 7 0 -1.995509 2.742864 -0.324596 8 7 0 -3.831077 3.466069 0.764882 9 7 0 8.697607 0.778776 -1.731848 10 6 0 -1.506805 -0.179097 -0.116107 11 6 0 -0.867423 -1.537311 0.291554 12 6 0 -1.388678 0.834274 1.047760 13 6 0 -2.976215 -0.397396 -0.489823 14 6 0 -0.783724 -2.490943 -0.902936 15 6 0 0.499034 -1.348825 0.899834 16 6 0 -3.934696 -0.765130 0.452714 17 6 0 -3.419988 -0.236712 -1.803083 18 6 0 2.669535 -0.932277 1.066362 19 6 0 -5.270004 -0.969423 0.152021 20 6 0 -4.751626 -0.432637 -2.158583 21 6 0 -3.307955 2.438364 1.413189 22 6 0 2.416827 -1.173160 2.389464 23 6 0 -5.651474 -0.795734 -1.169785 24 6 0 3.974366 -0.574137 0.479067 25 6 0 -2.994506 3.608085 -0.292233 26 6 0 5.158477 -0.666121 1.222932 27 6 0 4.034978 -0.132598 -0.849031 28 6 0 6.375838 -0.317013 0.660353 29 6 0 5.247862 0.217521 -1.423042 30 6 0 6.421636 0.126958 -0.666858 31 6 0 7.682354 0.487993 -1.256644 32 1 0 -1.519058 -1.968845 1.058454 33 1 0 -0.344507 1.144796 1.133307 34 1 0 -1.720164 0.407372 1.994168 35 1 0 -0.125941 -2.073299 -1.665874 36 1 0 -1.773975 -2.651236 -1.335283 37 1 0 -0.383416 -3.454982 -0.582190 38 1 0 -1.027225 1.242331 -1.341103 39 1 0 -2.694792 0.040885 -2.558925 40 1 0 -5.980316 -1.250636 0.919212 41 1 0 -5.092948 -0.308920 -3.179135 42 1 0 -3.676154 1.985226 2.323166 43 1 0 3.096208 -1.142901 3.228378 44 1 0 -3.115930 4.364878 -1.053831 45 1 0 5.135637 -1.024070 2.246393 46 1 0 3.118263 -0.065497 -1.422767 47 1 0 7.289912 -0.391405 1.238451 48 1 0 5.291611 0.561380 -2.450340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445797 0.000000 3 F 8.741558 4.679107 0.000000 4 O 4.530782 4.239651 6.295574 0.000000 5 N 4.975751 3.365209 6.045177 2.987442 0.000000 6 N 2.561234 5.341797 8.682295 3.077805 4.877880 7 N 5.885707 4.489493 6.301449 2.864041 1.349073 8 N 7.045479 4.507185 5.880620 4.817404 2.186399 9 N 9.345099 12.849306 15.737172 9.506391 11.256215 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114331 6.351533 2.387237 3.818186 12 C 3.569933 2.876331 6.369411 2.406403 1.450939 13 C 4.990436 2.363622 4.129371 2.416693 2.826756 14 C 3.953123 4.137475 6.363070 2.816672 5.008021 15 C 1.744473 4.162501 7.821067 2.981010 4.309390 16 C 5.225814 1.351358 3.585428 3.726013 3.282512 17 C 6.219884 3.611906 3.610861 2.754474 3.633053 18 C 2.534955 6.261677 9.942964 4.323408 5.697833 19 C 6.537331 2.337022 2.342722 4.862739 4.317560 20 C 7.374201 4.107456 2.352176 4.144209 4.592571 21 C 5.820740 3.389043 5.775535 4.225165 1.341384 22 C 1.715217 6.012948 10.130354 5.046712 5.833824 23 C 7.481097 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643093 11.097080 5.128706 6.702800 25 C 7.009254 5.000047 6.173345 4.079726 2.086802 26 C 4.698244 8.733468 12.402020 6.498176 7.845030 27 C 4.972982 8.059260 11.025341 4.852680 6.795182 28 C 6.073532 10.008677 13.503761 7.428567 8.890168 29 C 6.290369 9.424217 12.245799 6.035271 7.975805 30 C 6.755828 10.317466 13.431755 7.228523 8.947133 31 C 8.189494 11.716410 14.696816 8.467699 10.209151 32 H 2.789256 2.387613 6.069619 3.304503 4.041601 33 H 3.266069 3.868809 7.410723 2.536899 2.078901 34 H 3.218264 2.282881 6.428938 3.350314 2.061191 35 H 4.400733 4.967896 6.900637 2.509856 5.192261 36 H 4.818383 3.950796 5.428159 3.122469 5.134171 37 H 3.891540 4.674718 7.063035 3.837432 5.915724 38 H 5.159531 4.537281 6.319380 0.973350 2.547303 39 H 6.419172 4.489492 4.494617 2.348395 3.908835 40 H 6.954881 2.580167 2.608440 5.832431 4.986915 41 H 8.326443 5.190380 2.590350 4.773606 5.422983 42 H 5.678578 2.971303 5.834063 4.872697 2.128557 43 H 2.451321 6.819978 11.090712 6.078806 6.631679 44 H 7.964979 5.999114 6.591416 4.682884 3.127576 45 H 4.423837 8.706749 12.639711 6.987891 8.074194 46 H 4.905133 7.435436 10.098990 3.924616 6.123432 47 H 6.774302 10.870450 14.500229 8.468474 9.802982 48 H 7.116545 9.901842 12.364745 6.203295 8.291484 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050965 2.253730 0.000000 9 N 7.614984 10.962697 13.054621 0.000000 10 C 3.213163 2.969875 4.411986 10.375845 0.000000 11 C 2.488390 4.469018 5.834475 10.047299 1.555552 12 C 3.592392 2.427822 3.601621 10.462431 1.547728 13 C 4.647825 3.293982 4.151076 11.798480 1.531824 14 C 2.992648 5.403298 6.895938 10.063489 2.546875 15 C 1.296412 4.946099 6.476981 8.869557 2.534520 16 C 5.515016 4.082975 4.243964 12.912438 2.561572 17 C 5.450015 3.618417 4.524823 12.160280 2.551367 18 C 1.380677 6.099513 7.854572 6.862604 4.405375 19 C 6.840355 4.972983 4.703158 14.202089 3.854631 20 C 6.787283 4.587319 4.959230 13.510421 3.842506 21 C 6.102767 2.198893 1.322927 12.521142 3.526187 22 C 2.315838 6.493849 7.949718 7.761666 4.760350 23 C 7.360942 5.157722 5.021926 14.446146 4.320736 24 C 2.460718 6.876611 8.793742 5.387720 5.527524 25 C 6.533285 1.321987 1.355548 12.115403 4.072717 26 C 3.739937 8.074376 9.904387 4.831552 6.815879 27 C 2.842285 6.701499 8.799428 4.832192 5.590232 28 C 4.878187 8.967297 10.885943 3.509130 7.921992 29 C 4.226582 7.749217 9.887730 3.508719 6.891365 30 C 5.071181 8.820909 10.877392 2.595980 7.953438 31 C 6.475105 9.980690 12.062943 1.158064 9.283667 32 H 3.328744 4.933562 5.913536 10.941456 2.140781 33 H 3.036769 2.721233 4.204785 9.492255 2.159784 34 H 3.998585 3.302576 3.914425 11.070280 2.200621 35 H 2.752494 5.337578 7.093744 9.273279 2.810082 36 H 4.032738 5.492438 6.787030 11.026163 2.769339 37 H 3.215035 6.409250 7.848688 10.085207 3.494375 38 H 3.798846 2.054862 4.152320 9.743713 1.936768 39 H 5.212543 3.575181 4.906192 11.446192 2.725264 40 H 7.583435 5.777005 5.185591 15.052842 4.715123 41 H 7.523152 5.201529 5.603403 13.908887 4.717988 42 H 6.402583 3.226334 2.155260 13.077027 3.916686 43 H 3.358764 7.324505 8.677482 7.724788 5.770808 44 H 7.266234 2.101917 2.151048 12.364445 4.910837 45 H 4.092566 8.464810 10.136971 5.635981 7.100523 46 H 2.470137 5.936627 8.096363 5.651319 4.807444 47 H 5.842889 9.924001 11.780525 3.489070 8.902928 48 H 4.861858 7.898086 10.099421 3.487736 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889855 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839901 4.494284 17 C 3.548895 3.660674 1.395495 3.583532 4.888895 18 C 3.671031 4.426075 5.880673 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853315 5.829664 20 C 4.723400 4.816131 2.436818 4.643007 6.145140 21 C 4.797943 2.527898 3.431186 6.002853 5.394396 22 C 3.914093 4.506865 6.162548 4.777026 2.434704 23 C 5.056935 5.074038 2.788912 5.161388 6.512909 24 C 4.940221 5.573982 7.020012 5.312579 3.585403 25 C 5.598249 3.473944 4.010393 6.516030 6.180356 26 C 6.159375 6.719160 8.317389 6.569555 4.720263 27 C 5.225676 5.826552 7.025381 5.365127 4.128030 28 C 7.354588 7.858960 9.422858 7.643898 5.971499 29 C 6.589080 7.108369 8.299667 6.632218 5.513670 30 C 7.537820 8.027529 9.414133 7.669834 6.301561 31 C 8.921740 9.365565 10.722734 8.981851 7.721682 32 H 1.094982 2.806170 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642767 34 H 2.721737 1.089870 2.897504 4.203613 3.034244 35 H 2.160695 4.172804 3.509389 1.090494 2.738305 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722317 38 H 3.227618 2.450271 2.685506 3.766778 3.750382 39 H 3.735668 3.917088 2.133652 3.578356 4.908649 40 H 5.159245 5.044454 3.426079 5.644745 6.480123 41 H 5.604435 5.735429 3.423563 5.339636 6.999261 42 H 4.942134 2.860751 3.752293 6.229765 5.529373 43 H 4.948824 5.364561 7.159268 5.825706 3.494257 44 H 6.457684 4.457044 4.797590 7.243219 7.037839 45 H 6.334156 6.888893 8.583807 6.863587 4.839088 46 H 4.581575 5.217817 6.174400 4.623691 3.728508 47 H 8.291672 8.766788 10.410588 8.612619 6.866392 48 H 7.060891 7.545690 8.551013 6.972864 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634786 6.767556 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402601 4.184852 6.871091 4.129552 4.804622 22 C 6.652769 7.247261 1.368387 8.008435 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745872 1.475047 9.258596 9.117025 25 C 4.534745 4.152851 7.385257 5.131163 4.785203 26 C 9.126272 9.106658 2.508024 10.487711 10.473743 27 C 8.100021 7.516487 2.484482 9.396014 8.888721 28 C 10.322356 10.101147 3.778898 11.675174 11.479556 29 C 9.423558 8.688060 3.763899 10.701176 10.047561 30 C 10.454802 9.913669 4.266649 11.771452 11.286282 31 C 11.808814 11.139380 5.704548 13.109995 12.500596 32 H 2.766073 3.847364 4.314957 3.986234 4.812354 33 H 4.123165 4.470965 3.661033 5.449162 5.722545 34 H 2.941938 4.209912 4.682408 4.229709 5.209675 35 H 4.550421 3.773940 4.072068 5.566387 4.932696 36 H 3.379800 2.959412 5.335494 4.154852 3.803473 37 H 4.573611 4.590055 4.289788 5.531348 5.540833 38 H 3.962457 2.850668 4.918419 5.012230 4.164727 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656959 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336149 4.693459 7.096418 3.998022 5.204687 43 H 7.568397 8.282366 2.213758 8.915580 9.545277 44 H 5.408977 4.672093 8.125680 5.877829 5.187690 45 H 9.249610 9.498258 2.735426 10.614460 10.840275 46 H 7.331518 6.551541 2.673655 8.582545 7.912735 47 H 11.258281 11.134488 4.655109 12.620061 12.511601 48 H 9.762791 8.771992 4.633949 10.984687 10.096523 21 22 23 24 25 21 C 0.000000 22 C 6.838812 0.000000 23 C 4.756388 8.826561 0.000000 24 C 7.935991 2.536607 9.768552 0.000000 25 C 2.091641 7.702877 5.217585 8.164010 0.000000 26 C 9.019673 3.022339 11.072350 1.401398 9.329292 27 C 8.102231 3.766833 9.714421 1.400883 7.982254 28 C 10.096272 4.404155 12.175171 2.421992 10.203781 29 C 9.283229 4.948126 10.949262 2.422092 8.983945 30 C 10.214408 5.202875 12.118757 2.791739 10.046010 31 C 11.476883 6.616593 13.395763 4.229655 11.165142 32 H 4.769642 4.230354 4.839225 5.697246 5.924816 33 H 3.245562 3.817829 6.101949 4.694191 3.888759 34 H 2.642640 4.446238 5.187799 5.973824 4.134748 35 H 6.321467 4.870491 5.692959 4.864234 6.511042 36 H 5.984248 5.798384 4.301776 6.375706 6.461946 37 H 6.875027 4.677478 5.930371 5.330647 7.535833 38 H 3.770722 5.622564 5.056356 5.623922 3.250709 39 H 4.679911 7.217278 3.372181 7.354272 4.237055 40 H 4.581949 8.525236 2.163095 9.987345 5.830080 41 H 5.641206 9.388978 2.141594 9.781051 5.299112 42 H 1.081186 6.863251 4.882246 8.275355 3.152559 43 H 7.558682 1.079931 9.797260 2.941660 8.489014 44 H 3.136003 8.552049 5.751029 8.775873 1.080514 45 H 9.163892 2.726651 11.317428 2.162043 9.695396 46 H 7.457094 4.031381 8.803723 2.146765 7.220752 47 H 10.970547 5.067833 13.169759 3.406303 11.140384 48 H 9.612619 5.890391 11.101021 3.406751 9.088430 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805411 6.152855 8.075668 7.531881 8.391884 33 H 5.793987 4.974061 6.893737 6.218468 7.075117 34 H 7.004491 6.441817 8.237053 7.763167 8.570216 35 H 6.184693 4.663347 7.125237 5.846758 6.979250 36 H 7.651407 6.350111 8.709225 7.585753 8.679469 37 H 6.461330 5.534586 7.555016 6.775367 7.690657 38 H 6.962714 5.268631 7.825773 6.358748 7.562024 39 H 8.745064 6.945765 9.631624 8.025409 9.311101 40 H 11.158253 10.231461 12.394079 11.563460 12.578625 41 H 11.162325 9.422288 12.094411 10.502064 11.793522 42 H 9.289288 8.602882 10.445468 9.838542 10.693866 43 H 2.915833 4.304330 4.246506 5.302459 5.276730 44 H 9.947885 8.450131 10.721576 9.342906 10.443892 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400818 3.328654 0.000000 34 H 9.948951 2.561721 1.782501 0.000000 35 H 8.227828 3.061641 4.270752 4.700126 0.000000 36 H 9.964090 2.502123 4.748386 4.521418 1.777446 37 H 9.003254 2.487971 4.909420 4.831387 1.774742 38 H 8.742593 4.038741 2.568720 3.507329 3.451260 39 H 10.468095 4.301953 4.513872 4.670639 3.444751 40 H 13.943662 4.520844 6.127502 4.696106 6.452375 41 H 12.943700 5.786640 6.577091 6.217058 5.483990 42 H 12.003018 4.678379 3.636201 2.534514 6.707315 43 H 6.618759 5.166375 4.632645 5.208076 5.933092 44 H 11.474942 6.864968 4.778418 5.186551 7.124938 45 H 4.587305 6.825596 5.997910 7.008185 6.640099 46 H 4.600529 5.593205 4.470917 5.942174 3.822988 47 H 2.674482 8.950903 7.788153 9.076928 8.139948 48 H 2.673191 8.068388 6.704381 8.303153 6.075096 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964534 4.801582 0.000000 39 H 3.097211 4.633684 2.389005 0.000000 40 H 4.973704 6.199890 5.988073 4.955817 0.000000 41 H 4.461145 6.230691 4.723858 2.501634 4.297755 42 H 6.204781 6.991357 4.582094 5.345872 4.213200 43 H 6.842569 5.654549 6.600923 8.272237 9.366277 44 H 7.148839 8.296944 3.767693 4.597780 6.605422 45 H 7.951025 6.661093 7.482485 9.248829 11.197194 46 H 5.534229 4.945395 4.347662 5.924001 9.469613 47 H 9.689426 8.460508 8.859908 10.691177 13.301847 48 H 7.841348 7.199102 6.451495 8.004083 11.903512 41 42 43 44 45 41 H 0.000000 42 H 6.127456 0.000000 43 H 10.431395 7.514617 0.000000 44 H 5.501809 4.169017 9.341499 0.000000 45 H 11.600506 9.311789 2.266646 10.393296 0.000000 46 H 8.400480 8.025060 4.774352 7.656990 4.295509 47 H 13.147512 11.272958 4.702309 11.668690 2.461120 48 H 10.446416 10.258387 6.322357 9.332929 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907534719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1486 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2315 1690. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000768 -0.000003197 -0.000002041 2 9 0.000000517 -0.000002408 -0.000000097 3 9 -0.000000324 0.000001278 0.000000716 4 8 -0.000000349 0.000001422 0.000000663 5 7 0.000000008 -0.000001151 0.000003100 6 7 0.000000166 -0.000000220 -0.000001548 7 7 -0.000000266 0.000000150 0.000003878 8 7 0.000000018 -0.000001182 0.000005360 9 7 -0.000000493 0.000002759 -0.000001227 10 6 0.000000045 -0.000000026 0.000000315 11 6 0.000000167 -0.000000400 -0.000001533 12 6 0.000000214 -0.000001393 0.000001469 13 6 -0.000000144 0.000000366 0.000000350 14 6 -0.000000048 0.000000981 -0.000002759 15 6 0.000000335 -0.000001062 -0.000001636 16 6 0.000000169 -0.000000886 0.000000255 17 6 -0.000000466 0.000001931 0.000000700 18 6 0.000000290 -0.000001143 -0.000001756 19 6 0.000000097 -0.000000594 0.000000274 20 6 -0.000000555 0.000002244 0.000000828 21 6 0.000000214 -0.000001986 0.000003964 22 6 0.000000744 -0.000002727 -0.000001913 23 6 -0.000000218 0.000000992 0.000000598 24 6 0.000000179 -0.000000318 -0.000001635 25 6 -0.000000438 0.000000093 0.000005384 26 6 0.000000429 -0.000001122 -0.000002065 27 6 -0.000000211 0.000001344 -0.000001165 28 6 0.000000176 -0.000000336 -0.000002031 29 6 -0.000000282 0.000002110 -0.000000911 30 6 -0.000000104 0.000001308 -0.000001479 31 6 -0.000000560 0.000002035 -0.000001225 32 1 0.000000432 -0.000001433 -0.000001900 33 1 0.000000207 -0.000001429 0.000001603 34 1 0.000000478 -0.000002601 0.000001047 35 1 -0.000000280 0.000002009 -0.000002387 36 1 -0.000000149 0.000001477 -0.000002668 37 1 0.000000103 0.000000665 -0.000004018 38 1 -0.000000447 0.000001551 0.000001897 39 1 -0.000000657 0.000002897 0.000000872 40 1 0.000000341 -0.000001593 0.000000152 41 1 -0.000000810 0.000003476 0.000001061 42 1 0.000000448 -0.000003118 0.000003501 43 1 0.000000938 -0.000003720 -0.000002110 44 1 -0.000000599 0.000001021 0.000006253 45 1 0.000000658 -0.000002403 -0.000002482 46 1 -0.000000376 0.000001962 -0.000000785 47 1 0.000000340 -0.000001004 -0.000002284 48 1 -0.000000702 0.000003382 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000034 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 113 DE= 3.64D-12 DEPred=-3.23D-12 R=-1.13D+00 Trust test=-1.13D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00183 0.00238 0.00345 0.00486 0.00639 Eigenvalues --- 0.00896 0.00941 0.01299 0.01505 0.01523 Eigenvalues --- 0.01607 0.01844 0.01988 0.02080 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02225 0.02240 0.02264 Eigenvalues --- 0.02275 0.02285 0.02310 0.02317 0.02485 Eigenvalues --- 0.02506 0.02809 0.02919 0.03037 0.04099 Eigenvalues --- 0.04882 0.05182 0.05318 0.05633 0.05704 Eigenvalues --- 0.05737 0.05853 0.06555 0.07080 0.07255 Eigenvalues --- 0.07759 0.08452 0.08795 0.09224 0.12336 Eigenvalues --- 0.13984 0.14752 0.15256 0.15954 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16012 0.16013 Eigenvalues --- 0.16038 0.16050 0.16102 0.16333 0.17267 Eigenvalues --- 0.17627 0.19983 0.20408 0.20623 0.22053 Eigenvalues --- 0.22463 0.22774 0.23088 0.23732 0.24083 Eigenvalues --- 0.24267 0.24466 0.24931 0.25011 0.25248 Eigenvalues --- 0.25548 0.25968 0.26690 0.26824 0.28023 Eigenvalues --- 0.28371 0.29242 0.29853 0.31043 0.31653 Eigenvalues --- 0.32497 0.33772 0.34073 0.34293 0.34562 Eigenvalues --- 0.34579 0.34635 0.34980 0.35019 0.35277 Eigenvalues --- 0.35454 0.35479 0.35542 0.35618 0.35684 Eigenvalues --- 0.35705 0.35875 0.35935 0.36263 0.36580 Eigenvalues --- 0.37105 0.39909 0.40790 0.42130 0.42604 Eigenvalues --- 0.42800 0.43408 0.44429 0.45971 0.46143 Eigenvalues --- 0.46594 0.46895 0.47306 0.47562 0.47718 Eigenvalues --- 0.48234 0.49347 0.50282 0.50952 0.52283 Eigenvalues --- 0.52917 0.53344 0.55354 0.56584 0.60602 Eigenvalues --- 0.63566 0.65767 1.30179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.57385649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83489032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07691 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12665 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02898 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00002 0.00002 1.96671 D14 -2.23903 0.00000 0.00000 0.00002 0.00002 -2.23901 D15 -0.16977 0.00000 0.00000 0.00002 0.00002 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99581 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84227 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20721 D36 1.16422 0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96542 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25644 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95747 0.00000 0.00000 0.00004 0.00004 -2.95743 D90 0.18418 0.00000 0.00000 0.00004 0.00004 0.18423 D91 0.19221 0.00000 0.00000 0.00005 0.00005 0.19226 D92 -2.94932 0.00000 0.00000 0.00005 0.00005 -2.94927 D93 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02097 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12444 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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 0.000029 0.000004 NO Predicted change in Energy=-1.357395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549763 2.613163 2 9 0 -3.555808 -0.925761 1.739889 3 9 0 -6.938353 -0.987082 -1.492550 4 8 0 -0.783354 0.307704 -1.220973 5 7 0 -2.204886 2.004747 0.785043 6 7 0 1.569472 -1.036505 0.238552 7 7 0 -1.995511 2.742852 -0.324624 8 7 0 -3.831053 3.466087 0.764878 9 7 0 8.697603 0.778798 -1.731833 10 6 0 -1.506805 -0.179103 -0.116115 11 6 0 -0.867425 -1.537316 0.291554 12 6 0 -1.388671 0.834275 1.047746 13 6 0 -2.976217 -0.397401 -0.489823 14 6 0 -0.783726 -2.490953 -0.902933 15 6 0 0.499032 -1.348829 0.899834 16 6 0 -3.934697 -0.765124 0.452719 17 6 0 -3.419993 -0.236730 -1.803084 18 6 0 2.669532 -0.932279 1.066363 19 6 0 -5.270006 -0.969416 0.152032 20 6 0 -4.751632 -0.432655 -2.158578 21 6 0 -3.307930 2.438384 1.413187 22 6 0 2.416823 -1.173160 2.389465 23 6 0 -5.651478 -0.795739 -1.169775 24 6 0 3.974363 -0.574136 0.479070 25 6 0 -2.994499 3.608084 -0.292252 26 6 0 5.158479 -0.666167 1.222921 27 6 0 4.034969 -0.132546 -0.849011 28 6 0 6.375840 -0.317053 0.660345 29 6 0 5.247853 0.217579 -1.423019 30 6 0 6.421632 0.126970 -0.666848 31 6 0 7.682350 0.488011 -1.256632 32 1 0 -1.519061 -1.968846 1.058455 33 1 0 -0.344499 1.144795 1.133286 34 1 0 -1.720154 0.407380 1.994158 35 1 0 -0.125941 -2.073314 -1.665871 36 1 0 -1.773976 -2.651246 -1.335280 37 1 0 -0.383420 -3.454991 -0.582182 38 1 0 -1.027230 1.242315 -1.341123 39 1 0 -2.694798 0.040858 -2.558930 40 1 0 -5.980316 -1.250621 0.919227 41 1 0 -5.092956 -0.308948 -3.179131 42 1 0 -3.676119 1.985258 2.323175 43 1 0 3.096204 -1.142895 3.228379 44 1 0 -3.115928 4.364870 -1.053856 45 1 0 5.135642 -1.024160 2.246367 46 1 0 3.118250 -0.065409 -1.422736 47 1 0 7.289918 -0.391482 1.238432 48 1 0 5.291597 0.561479 -2.450303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741553 4.679107 0.000000 4 O 4.530788 4.239651 6.295573 0.000000 5 N 4.975752 3.365204 6.045179 2.987443 0.000000 6 N 2.561234 5.341795 8.682295 3.077807 4.877873 7 N 5.885713 4.489484 6.301440 2.864039 1.349073 8 N 7.045476 4.507187 5.880647 4.817413 2.186399 9 N 9.345097 12.849298 15.737176 9.506390 11.256193 10 C 3.802524 2.863680 5.661195 1.407507 2.463454 11 C 2.834360 3.114335 6.351532 2.387238 3.818187 12 C 3.569934 2.876329 6.369413 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137484 6.363075 2.816670 5.008022 15 C 1.744473 4.162500 7.821066 2.981013 4.309388 16 C 5.225811 1.351358 3.585428 3.726013 3.282510 17 C 6.219883 3.611906 3.610861 2.754474 3.633057 18 C 2.534955 6.261672 9.942963 4.323412 5.697826 19 C 6.537326 2.337022 2.342722 4.862739 4.317559 20 C 7.374198 4.107456 2.352176 4.144209 4.592576 21 C 5.820735 3.389048 5.775560 4.225173 1.341384 22 C 1.715217 6.012943 10.130350 5.046717 5.833820 23 C 7.481093 3.588159 1.340464 4.991878 4.852117 24 C 3.980967 7.643087 11.097080 5.128709 6.702789 25 C 7.009257 5.000041 6.173350 4.079730 2.086802 26 C 4.698244 8.733467 12.402021 6.498186 7.845041 27 C 4.972980 8.059249 11.025343 4.852671 6.795141 28 C 6.073532 10.008675 13.503764 7.428575 8.890172 29 C 6.290367 9.424206 12.245802 6.035263 7.975765 30 C 6.755827 10.317458 13.431758 7.228523 8.947114 31 C 8.189493 11.716402 14.696820 8.467698 10.209131 32 H 2.789256 2.387618 6.069614 3.304503 4.041603 33 H 3.266075 3.868808 7.410724 2.536898 2.078901 34 H 3.218261 2.282880 6.428940 3.350314 2.061191 35 H 4.400732 4.967904 6.900645 2.509854 5.192261 36 H 4.818383 3.950810 5.428165 3.122464 5.134173 37 H 3.891537 4.674727 7.063038 3.837431 5.915724 38 H 5.159539 4.537278 6.319377 0.973350 2.547304 39 H 6.419172 4.489492 4.494617 2.348394 3.908841 40 H 6.954875 2.580167 2.608440 5.832431 4.986913 41 H 8.326441 5.190380 2.590350 4.773606 5.422989 42 H 5.678569 2.971317 5.834101 4.872706 2.128557 43 H 2.451322 6.819972 11.090708 6.078811 6.631674 44 H 7.964983 5.999106 6.591416 4.682887 3.127575 45 H 4.423838 8.706751 12.639709 6.987905 8.074224 46 H 4.905130 7.435419 10.098992 3.924594 6.123366 47 H 6.774303 10.870450 14.500232 8.468486 9.802999 48 H 7.116543 9.901827 12.364750 6.203280 8.291426 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614984 10.962684 13.054590 0.000000 10 C 3.213161 2.969871 4.411994 10.375840 0.000000 11 C 2.488390 4.469016 5.834482 10.047300 1.555552 12 C 3.592384 2.427822 3.601622 10.462412 1.547728 13 C 4.647825 3.293974 4.151091 11.798479 1.531824 14 C 2.992649 5.403294 6.895950 10.063496 2.546876 15 C 1.296412 4.946100 6.476980 8.869557 2.534520 16 C 5.515015 4.082965 4.243976 12.912434 2.561572 17 C 5.450016 3.618411 4.524848 12.160284 2.551367 18 C 1.380677 6.099514 7.854561 6.862603 4.405374 19 C 6.840354 4.972973 4.703175 14.202088 3.854631 20 C 6.787284 4.587313 4.959259 13.510427 3.842505 21 C 6.102759 2.198893 1.322927 12.521110 3.526195 22 C 2.315838 6.493853 7.949708 7.761664 4.760350 23 C 7.360943 5.157714 5.021951 14.446149 4.320736 24 C 2.460718 6.876608 8.793726 5.387719 5.527522 25 C 6.533283 1.321987 1.355548 12.115382 4.072720 26 C 3.739934 8.074397 9.904394 4.831552 6.815883 27 C 2.842289 6.701462 8.799381 4.832192 5.590220 28 C 4.878185 8.967313 10.885942 3.509129 7.921995 29 C 4.226586 7.749181 9.887681 3.508719 6.891354 30 C 5.071182 8.820899 10.877367 2.595980 7.953434 31 C 6.475105 9.980678 12.062914 1.158064 9.283662 32 H 3.328745 4.933560 5.913543 10.941457 2.140781 33 H 3.036759 2.721237 4.204781 9.492232 2.159783 34 H 3.998574 3.302576 3.914424 11.070258 2.200621 35 H 2.752494 5.337574 7.093755 9.273285 2.810082 36 H 4.032739 5.492432 6.787047 11.026170 2.769339 37 H 3.215038 6.409247 7.848699 10.085219 3.494375 38 H 3.798849 2.054860 4.152327 9.743710 1.936768 39 H 5.212544 3.575179 4.906218 11.446198 2.725263 40 H 7.583434 5.776994 5.185604 15.052839 4.715123 41 H 7.523154 5.201525 5.603436 13.908896 4.717988 42 H 6.402572 3.226334 2.155260 13.076988 3.916697 43 H 3.358764 7.324509 8.677468 7.724783 5.770808 44 H 7.266233 2.101917 2.151048 12.364428 4.910838 45 H 4.092560 8.464852 10.136999 5.635982 7.100531 46 H 2.470145 5.936560 8.096292 5.651319 4.807424 47 H 5.842886 9.924031 11.780539 3.489069 8.902934 48 H 4.861863 7.898029 10.099351 3.487735 7.226007 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839909 4.494283 17 C 3.548892 3.660676 1.395495 3.583532 4.888894 18 C 3.671030 4.426068 5.880672 4.269963 2.216375 19 C 4.441250 4.372684 2.449622 4.853322 5.829662 20 C 4.723398 4.816132 2.436818 4.643007 6.145139 21 C 4.797950 2.527898 3.431203 6.002864 5.394393 22 C 3.914093 4.506861 6.162547 4.777026 2.434704 23 C 5.056935 5.074039 2.788912 5.161392 6.512908 24 C 4.940221 5.573971 7.020011 5.312582 3.585403 25 C 5.598251 3.473945 4.010396 6.516034 6.180357 26 C 6.159372 6.719166 8.317392 6.569544 4.720261 27 C 5.225680 5.826517 7.025375 5.365148 4.128033 28 C 7.354585 7.858961 9.422861 7.643890 5.971498 29 C 6.589085 7.108336 8.299662 6.632238 5.513672 30 C 7.537820 8.027512 9.414132 7.669840 6.301561 31 C 8.921741 9.365547 10.722733 8.981857 7.721682 32 H 1.094982 2.806173 2.643844 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190200 2.642765 34 H 2.721737 1.089870 2.897505 4.203614 3.034238 35 H 2.160695 4.172802 3.509394 1.090494 2.738304 36 H 2.170084 4.239827 2.690725 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722317 38 H 3.227619 2.450271 2.685504 3.766776 3.750386 39 H 3.735664 3.917090 2.133652 3.578351 4.908649 40 H 5.159247 5.044454 3.426079 5.644754 6.480121 41 H 5.604432 5.735431 3.423563 5.339634 6.999260 42 H 4.942143 2.860751 3.752317 6.229781 5.529369 43 H 4.948824 5.364557 7.159266 5.825706 3.494257 44 H 6.457685 4.457045 4.797591 7.243221 7.037840 45 H 6.334148 6.888914 8.583812 6.863563 4.839082 46 H 4.581583 5.217763 6.174389 4.623730 3.728512 47 H 8.291668 8.766799 10.410593 8.612604 6.866389 48 H 7.060897 7.545645 8.551005 6.972894 6.151535 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767557 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402616 4.184876 6.871078 4.129571 4.804648 22 C 6.652765 7.247261 1.368387 8.008431 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911410 7.745874 1.475047 9.258594 9.117028 25 C 4.534744 4.152860 7.385254 5.131163 4.785213 26 C 9.126273 9.106663 2.508024 10.487711 10.473747 27 C 8.100014 7.516487 2.484481 9.396010 8.888723 28 C 10.322357 10.101152 3.778898 11.675174 11.479561 29 C 9.423551 8.688061 3.763899 10.701173 10.047564 30 C 10.454799 9.913672 4.266648 11.771450 11.286287 31 C 11.808810 11.139384 5.704548 13.109994 12.500601 32 H 2.766073 3.847359 4.314957 3.986233 4.812349 33 H 4.123164 4.470966 3.661024 5.449163 5.722547 34 H 2.941938 4.209914 4.682396 4.229711 5.209678 35 H 4.550429 3.773943 4.072067 5.566396 4.932701 36 H 3.379810 2.959409 5.335495 4.154862 3.803472 37 H 4.573618 4.590053 4.289790 5.531354 5.540832 38 H 3.962454 2.850666 4.918425 5.012227 4.164724 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336175 4.693489 7.096399 3.998055 5.204723 43 H 7.568393 8.282365 2.213757 8.915575 9.545275 44 H 5.408973 4.672099 8.125680 5.877825 5.187695 45 H 9.249612 9.498263 2.735425 10.614460 10.840277 46 H 7.331507 6.551537 2.673654 8.582539 7.912735 47 H 11.258283 11.134494 4.655109 12.620063 12.511607 48 H 9.762783 8.771992 4.633949 10.984683 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838799 0.000000 23 C 4.756413 8.826558 0.000000 24 C 7.935972 2.536606 9.768553 0.000000 25 C 2.091641 7.702876 5.217590 8.164002 0.000000 26 C 9.019675 3.022341 11.072352 1.401398 9.329310 27 C 8.102184 3.766829 9.714421 1.400883 7.982212 28 C 10.096267 4.404156 12.175174 2.421991 10.203793 29 C 9.283182 4.948122 10.949263 2.422092 8.983903 30 C 10.214380 5.202873 12.118760 2.791739 10.045994 31 C 11.476852 6.616591 13.395765 4.229655 11.165123 32 H 4.769650 4.230354 4.839221 5.697246 5.924819 33 H 3.245557 3.817827 6.101950 4.694176 3.888759 34 H 2.642639 4.446229 5.187802 5.973808 4.134747 35 H 6.321477 4.870490 5.692967 4.864236 6.511047 36 H 5.984265 5.798385 4.301782 6.375708 6.461950 37 H 6.875037 4.677478 5.930373 5.330652 7.535836 38 H 3.770728 5.622571 5.056352 5.623925 3.250713 39 H 4.679933 7.217280 3.372181 7.354276 4.237069 40 H 4.581964 8.525230 2.163095 9.987342 5.830077 41 H 5.641235 9.388978 2.141594 9.781055 5.299125 42 H 1.081186 6.863231 4.882284 8.275331 3.152559 43 H 7.558665 1.079931 9.797256 2.941658 8.489011 44 H 3.136003 8.552051 5.751029 8.775869 1.080514 45 H 9.163914 2.726656 11.317428 2.162043 9.695435 46 H 7.457026 4.031376 8.803721 2.146765 7.220682 47 H 10.970555 5.067835 13.169762 3.406303 11.140411 48 H 9.612555 5.890387 11.101023 3.406751 9.088365 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791393 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805407 6.152859 8.075666 7.531885 8.391885 33 H 5.793996 4.974016 6.893738 6.218426 7.075096 34 H 7.004491 6.441783 8.237049 7.763133 8.570196 35 H 6.184681 4.663369 7.125228 5.846779 6.979256 36 H 7.651396 6.350130 8.709218 7.585772 8.679475 37 H 6.461314 5.534619 7.555006 6.775398 7.690667 38 H 6.962731 5.268613 7.825787 6.358731 7.562023 39 H 8.745070 6.945766 9.631631 8.025412 9.311106 40 H 11.158252 10.231456 12.394078 11.563456 12.578622 41 H 11.162329 9.422293 12.094417 10.502071 11.793530 42 H 9.289281 8.602833 10.445454 9.838492 10.693832 43 H 2.915838 4.304323 4.246507 5.302451 5.276725 44 H 9.947908 8.450091 10.721593 9.342865 10.443880 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148323 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400795 3.328657 0.000000 34 H 9.948930 2.561724 1.782501 0.000000 35 H 8.227834 3.061641 4.270746 4.700124 0.000000 36 H 9.964096 2.502123 4.748385 4.521422 1.777446 37 H 9.003265 2.487971 4.909418 4.831387 1.774742 38 H 8.742591 4.038741 2.568721 3.507329 3.451258 39 H 10.468100 4.301947 4.513872 4.670641 3.444751 40 H 13.943659 4.520844 6.127502 4.696108 6.452384 41 H 12.943708 5.786633 6.577093 6.217061 5.483994 42 H 12.002982 4.678392 3.636194 2.534512 6.707328 43 H 6.618754 5.166376 4.632643 5.208066 5.933092 44 H 11.474927 6.864969 4.778419 5.186550 7.124942 45 H 4.587306 6.825588 5.997938 7.008199 6.640074 46 H 4.600529 5.593214 4.470847 5.942125 3.823032 47 H 2.674481 8.950899 7.788166 9.076932 8.139932 48 H 2.673190 8.068395 6.704323 8.303110 6.075129 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801580 0.000000 39 H 3.097202 4.633678 2.389004 0.000000 40 H 4.973717 6.199897 5.988069 4.955817 0.000000 41 H 4.461141 6.230688 4.723856 2.501634 4.297754 42 H 6.204806 6.991372 4.582101 5.345899 4.213230 43 H 6.842570 5.654551 6.600930 8.272238 9.366270 44 H 7.148841 8.296946 3.767695 4.597790 6.605415 45 H 7.951002 6.661057 7.482512 9.248835 11.197193 46 H 5.534264 4.945452 4.347621 5.923999 9.469606 47 H 9.689412 8.460487 8.859930 10.691185 13.301847 48 H 7.841378 7.199148 6.451465 8.004084 11.903507 41 42 43 44 45 41 H 0.000000 42 H 6.127494 0.000000 43 H 10.431395 7.514592 0.000000 44 H 5.501818 4.169017 9.341499 0.000000 45 H 11.600508 9.311801 2.266662 10.393341 0.000000 46 H 8.400485 8.024995 4.774341 7.656920 4.295508 47 H 13.147519 11.272956 4.702314 11.668724 2.461122 48 H 10.446425 10.258322 6.322347 9.332863 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907139233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2421 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3383 455. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000791 -0.000003133 -0.000002065 2 9 0.000000573 -0.000002410 -0.000000130 3 9 -0.000000391 0.000001263 0.000000693 4 8 -0.000000273 0.000001369 0.000000599 5 7 0.000000090 -0.000001172 0.000003264 6 7 0.000000085 -0.000000120 -0.000001512 7 7 -0.000000313 0.000000284 0.000004071 8 7 -0.000000063 -0.000001252 0.000005295 9 7 -0.000000622 0.000002691 -0.000001155 10 6 -0.000000071 0.000000006 0.000000306 11 6 0.000000239 -0.000000324 -0.000001534 12 6 0.000000225 -0.000001452 0.000001493 13 6 -0.000000138 0.000000305 0.000000363 14 6 -0.000000042 0.000001032 -0.000002698 15 6 0.000000406 -0.000001138 -0.000001661 16 6 0.000000198 -0.000000864 0.000000242 17 6 -0.000000398 0.000001899 0.000000741 18 6 0.000000361 -0.000001128 -0.000001722 19 6 0.000000080 -0.000000604 0.000000249 20 6 -0.000000596 0.000002242 0.000000771 21 6 0.000000235 -0.000001996 0.000003811 22 6 0.000000691 -0.000002806 -0.000001975 23 6 -0.000000147 0.000001012 0.000000687 24 6 0.000000149 -0.000000311 -0.000001641 25 6 -0.000000389 0.000000115 0.000005270 26 6 0.000000415 -0.000001083 -0.000002091 27 6 -0.000000186 0.000001320 -0.000001158 28 6 0.000000092 -0.000000381 -0.000001900 29 6 -0.000000441 0.000002078 -0.000001018 30 6 -0.000000235 0.000001246 -0.000001394 31 6 -0.000000167 0.000002200 -0.000001430 32 1 0.000000385 -0.000001444 -0.000001844 33 1 0.000000220 -0.000001445 0.000001605 34 1 0.000000477 -0.000002588 0.000001061 35 1 -0.000000287 0.000001994 -0.000002404 36 1 -0.000000174 0.000001481 -0.000002685 37 1 0.000000093 0.000000649 -0.000004031 38 1 -0.000000449 0.000001550 0.000001898 39 1 -0.000000693 0.000002921 0.000000859 40 1 0.000000341 -0.000001599 0.000000153 41 1 -0.000000800 0.000003490 0.000001049 42 1 0.000000439 -0.000003149 0.000003492 43 1 0.000000921 -0.000003752 -0.000002085 44 1 -0.000000627 0.000001045 0.000006271 45 1 0.000000677 -0.000002365 -0.000002439 46 1 -0.000000346 0.000001939 -0.000000811 47 1 0.000000358 -0.000000980 -0.000002239 48 1 -0.000000693 0.000003360 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006271 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000038 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 114 DE= 2.73D-11 DEPred=-1.36D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00143 0.00269 0.00321 0.00448 0.00643 Eigenvalues --- 0.00882 0.00942 0.01320 0.01501 0.01533 Eigenvalues --- 0.01603 0.01845 0.01986 0.02080 0.02106 Eigenvalues --- 0.02148 0.02153 0.02188 0.02195 0.02201 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02311 0.02316 0.02493 Eigenvalues --- 0.02511 0.02815 0.02908 0.03040 0.04098 Eigenvalues --- 0.04890 0.05197 0.05316 0.05635 0.05706 Eigenvalues --- 0.05748 0.05847 0.06560 0.07123 0.07352 Eigenvalues --- 0.07769 0.08452 0.08805 0.09244 0.12341 Eigenvalues --- 0.14306 0.15131 0.15416 0.15955 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16012 0.16013 Eigenvalues --- 0.16036 0.16050 0.16101 0.16328 0.17267 Eigenvalues --- 0.17686 0.20361 0.20442 0.21294 0.22059 Eigenvalues --- 0.22517 0.22775 0.23087 0.23717 0.24101 Eigenvalues --- 0.24269 0.24463 0.24927 0.25011 0.25246 Eigenvalues --- 0.25552 0.25967 0.26705 0.26819 0.28116 Eigenvalues --- 0.28561 0.29237 0.29867 0.31158 0.31768 Eigenvalues --- 0.32658 0.33812 0.34092 0.34330 0.34568 Eigenvalues --- 0.34581 0.34685 0.34981 0.35037 0.35288 Eigenvalues --- 0.35457 0.35479 0.35551 0.35619 0.35695 Eigenvalues --- 0.35752 0.35893 0.35939 0.36272 0.36579 Eigenvalues --- 0.37098 0.40002 0.40804 0.42130 0.42725 Eigenvalues --- 0.43069 0.43583 0.44468 0.45999 0.46167 Eigenvalues --- 0.46620 0.46893 0.47295 0.47557 0.47716 Eigenvalues --- 0.48239 0.49414 0.50351 0.51057 0.52354 Eigenvalues --- 0.52918 0.53425 0.55373 0.56585 0.60680 Eigenvalues --- 0.63553 0.65795 1.30221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.83576311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45379 0.54621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07691 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12665 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 -0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00001 0.00000 -0.00000 -1.01976 D11 1.05771 -0.00000 -0.00001 0.00000 -0.00000 1.05770 D12 3.12697 -0.00000 -0.00000 0.00000 -0.00000 3.12696 D13 1.96671 -0.00000 -0.00001 0.00000 -0.00001 1.96670 D14 -2.23901 -0.00000 -0.00001 0.00000 -0.00001 -2.23902 D15 -0.16975 -0.00000 -0.00001 0.00000 -0.00001 -0.16976 D16 -0.01977 0.00000 -0.00000 0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00001 -0.00000 0.00000 -3.01911 D19 0.12975 0.00000 0.00001 -0.00000 0.00000 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 -0.00000 0.00000 -0.00000 1.22382 D32 -3.00988 -0.00000 -0.00000 0.00000 -0.00000 -3.00988 D33 -2.99581 -0.00000 -0.00000 0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 0.00000 -0.00000 1.16423 D37 -2.96542 0.00000 -0.00000 0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 -0.00000 0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 0.00000 -0.00000 0.00000 0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 -0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 0.00000 0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 0.00000 0.00000 -1.28326 D65 -2.25644 -0.00000 -0.00000 0.00000 0.00000 -2.25644 D66 0.88159 -0.00000 -0.00000 0.00000 0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95743 -0.00000 -0.00002 -0.00000 -0.00003 -2.95745 D90 0.18423 -0.00000 -0.00002 -0.00000 -0.00003 0.18420 D91 0.19226 -0.00000 -0.00003 -0.00000 -0.00003 0.19223 D92 -2.94927 -0.00000 -0.00003 -0.00000 -0.00003 -2.94930 D93 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02097 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12444 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.401281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549767 2.613161 2 9 0 -3.555808 -0.925770 1.739887 3 9 0 -6.938353 -0.987077 -1.492554 4 8 0 -0.783353 0.307709 -1.220970 5 7 0 -2.204888 2.004746 0.785050 6 7 0 1.569473 -1.036503 0.238551 7 7 0 -1.995509 2.742857 -0.324612 8 7 0 -3.831059 3.466081 0.764882 9 7 0 8.697604 0.778792 -1.731837 10 6 0 -1.506805 -0.179102 -0.116113 11 6 0 -0.867424 -1.537315 0.291552 12 6 0 -1.388673 0.834273 1.047751 13 6 0 -2.976217 -0.397399 -0.489823 14 6 0 -0.783726 -2.490949 -0.902937 15 6 0 0.499033 -1.348829 0.899832 16 6 0 -3.934696 -0.765127 0.452717 17 6 0 -3.419993 -0.236721 -1.803083 18 6 0 2.669533 -0.932279 1.066362 19 6 0 -5.270005 -0.969419 0.152028 20 6 0 -4.751631 -0.432645 -2.158579 21 6 0 -3.307937 2.438376 1.413189 22 6 0 2.416824 -1.173164 2.389463 23 6 0 -5.651478 -0.795735 -1.169778 24 6 0 3.974364 -0.574137 0.479068 25 6 0 -2.994499 3.608085 -0.292242 26 6 0 5.158477 -0.666139 1.222929 27 6 0 4.034974 -0.132576 -0.849022 28 6 0 6.375837 -0.317027 0.660352 29 6 0 5.247858 0.217547 -1.423030 30 6 0 6.421634 0.126967 -0.666851 31 6 0 7.682351 0.488006 -1.256635 32 1 0 -1.519060 -1.968847 1.058453 33 1 0 -0.344501 1.144793 1.133294 34 1 0 -1.720158 0.407375 1.994161 35 1 0 -0.125941 -2.073308 -1.665874 36 1 0 -1.773976 -2.651241 -1.335285 37 1 0 -0.383420 -3.454988 -0.582188 38 1 0 -1.027228 1.242322 -1.341115 39 1 0 -2.694798 0.040871 -2.558928 40 1 0 -5.980315 -1.250628 0.919222 41 1 0 -5.092956 -0.308933 -3.179131 42 1 0 -3.676131 1.985245 2.323173 43 1 0 3.096205 -1.142903 3.228378 44 1 0 -3.115926 4.364875 -1.053843 45 1 0 5.135638 -1.024106 2.246383 46 1 0 3.118258 -0.065461 -1.422755 47 1 0 7.289913 -0.391433 1.238446 48 1 0 5.291605 0.561424 -2.450323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530787 4.239651 6.295574 0.000000 5 N 4.975752 3.365207 6.045178 2.987442 0.000000 6 N 2.561234 5.341795 8.682296 3.077807 4.877874 7 N 5.885711 4.489489 6.301444 2.864040 1.349073 8 N 7.045478 4.507189 5.880639 4.817410 2.186399 9 N 9.345098 12.849300 15.737176 9.506390 11.256199 10 C 3.802523 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818186 12 C 3.569935 2.876330 6.369412 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826756 14 C 3.953122 4.137480 6.363074 2.816671 5.008021 15 C 1.744472 4.162499 7.821066 2.981012 4.309388 16 C 5.225811 1.351358 3.585428 3.726013 3.282511 17 C 6.219883 3.611906 3.610861 2.754474 3.633055 18 C 2.534955 6.261673 9.942964 4.323411 5.697827 19 C 6.537326 2.337022 2.342722 4.862739 4.317560 20 C 7.374199 4.107457 2.352176 4.144209 4.592574 21 C 5.820738 3.389049 5.775551 4.225170 1.341384 22 C 1.715217 6.012943 10.130351 5.046716 5.833821 23 C 7.481094 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643088 11.097081 5.128709 6.702791 25 C 7.009256 5.000046 6.173350 4.079728 2.086802 26 C 4.698244 8.733465 12.402021 6.498181 7.845030 27 C 4.972981 8.059253 11.025344 4.852677 6.795161 28 C 6.073532 10.008673 13.503763 7.428571 8.890164 29 C 6.290369 9.424210 12.245802 6.035268 7.975783 30 C 6.755828 10.317460 13.431758 7.228523 8.947119 31 C 8.189494 11.716403 14.696819 8.467699 10.209137 32 H 2.789255 2.387614 6.069616 3.304503 4.041603 33 H 3.266073 3.868808 7.410724 2.536899 2.078901 34 H 3.218263 2.282880 6.428937 3.350314 2.061191 35 H 4.400731 4.967900 6.900644 2.509855 5.192261 36 H 4.818382 3.950804 5.428164 3.122465 5.134172 37 H 3.891538 4.674722 7.063037 3.837431 5.915724 38 H 5.159537 4.537280 6.319379 0.973350 2.547303 39 H 6.419173 4.489492 4.494617 2.348395 3.908837 40 H 6.954876 2.580167 2.608440 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773606 5.422986 42 H 5.678573 2.971314 5.834086 4.872703 2.128557 43 H 2.451322 6.819972 11.090709 6.078810 6.631676 44 H 7.964982 5.999112 6.591419 4.682886 3.127575 45 H 4.423837 8.706746 12.639710 6.987898 8.074203 46 H 4.905132 7.435427 10.098993 3.924607 6.123401 47 H 6.774302 10.870447 14.500231 8.468480 9.802983 48 H 7.116544 9.901834 12.364750 6.203289 8.291455 6 7 8 9 10 6 N 0.000000 7 N 5.225878 0.000000 8 N 7.050960 2.253730 0.000000 9 N 7.614984 10.962687 13.054599 0.000000 10 C 3.213162 2.969873 4.411991 10.375842 0.000000 11 C 2.488391 4.469016 5.834480 10.047299 1.555552 12 C 3.592386 2.427822 3.601622 10.462418 1.547728 13 C 4.647825 3.293978 4.151087 11.798480 1.531824 14 C 2.992649 5.403296 6.895946 10.063494 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515015 4.082970 4.243974 12.912435 2.561572 17 C 5.450017 3.618413 4.524839 12.160284 2.551367 18 C 1.380677 6.099512 7.854563 6.862603 4.405374 19 C 6.840354 4.972978 4.703171 14.202088 3.854631 20 C 6.787284 4.587315 4.959249 13.510427 3.842506 21 C 6.102761 2.198893 1.322927 12.521120 3.526193 22 C 2.315838 6.493851 7.949711 7.761665 4.760350 23 C 7.360943 5.157718 5.021943 14.446148 4.320736 24 C 2.460718 6.876607 8.793730 5.387719 5.527523 25 C 6.533282 1.321987 1.355548 12.115387 4.072719 26 C 3.739936 8.074382 9.904383 4.831552 6.815880 27 C 2.842287 6.701480 8.799403 4.832192 5.590227 28 C 4.878186 8.967300 10.885934 3.509129 7.921993 29 C 4.226584 7.749198 9.887703 3.508719 6.891359 30 C 5.071181 8.820901 10.877374 2.595980 7.953435 31 C 6.475105 9.980681 12.062922 1.158064 9.283664 32 H 3.328745 4.933561 5.913541 10.941457 2.140781 33 H 3.036761 2.721236 4.204782 9.492239 2.159784 34 H 3.998577 3.302576 3.914424 11.070266 2.200621 35 H 2.752494 5.337576 7.093752 9.273283 2.810082 36 H 4.032739 5.492434 6.787041 11.026168 2.769338 37 H 3.215039 6.409248 7.848696 10.085216 3.494375 38 H 3.798847 2.054861 4.152325 9.743710 1.936768 39 H 5.212545 3.575178 4.906207 11.446198 2.725264 40 H 7.583433 5.777000 5.185602 15.052840 4.715123 41 H 7.523155 5.201526 5.603423 13.908895 4.717988 42 H 6.402575 3.226334 2.155260 13.077001 3.916693 43 H 3.358764 7.324508 8.677473 7.724786 5.770808 44 H 7.266232 2.101917 2.151048 12.364431 4.910838 45 H 4.092564 8.464826 10.136976 5.635981 7.100526 46 H 2.470140 5.936596 8.096329 5.651319 4.807435 47 H 5.842888 9.924010 11.780522 3.489069 8.902930 48 H 4.861860 7.898058 10.099385 3.487736 7.226015 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839906 4.494282 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426070 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853320 5.829662 20 C 4.723399 4.816131 2.436818 4.643008 6.145140 21 C 4.797947 2.527898 3.431198 6.002861 5.394394 22 C 3.914093 4.506862 6.162548 4.777026 2.434704 23 C 5.056935 5.074038 2.788912 5.161391 6.512908 24 C 4.940221 5.573974 7.020011 5.312582 3.585403 25 C 5.598251 3.473945 4.010396 6.516033 6.180357 26 C 6.159374 6.719159 8.317390 6.569552 4.720262 27 C 5.225678 5.826533 7.025379 5.365137 4.128031 28 C 7.354587 7.858956 9.422859 7.643896 5.971499 29 C 6.589082 7.108351 8.299665 6.632228 5.513671 30 C 7.537820 8.027517 9.414133 7.669839 6.301561 31 C 8.921741 9.365553 10.722733 8.981856 7.721682 32 H 1.094982 2.806172 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642765 34 H 2.721737 1.089870 2.897503 4.203613 3.034240 35 H 2.160695 4.172803 3.509393 1.090494 2.738304 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750384 39 H 3.735667 3.917088 2.133652 3.578354 4.908650 40 H 5.159246 5.044453 3.426079 5.644750 6.480121 41 H 5.604434 5.735430 3.423563 5.339636 6.999261 42 H 4.942140 2.860751 3.752308 6.229776 5.529371 43 H 4.948824 5.364559 7.159267 5.825706 3.494257 44 H 6.457685 4.457045 4.797592 7.243221 7.037840 45 H 6.334153 6.888899 8.583809 6.863578 4.839085 46 H 4.581579 5.217791 6.174396 4.623709 3.728510 47 H 8.291670 8.766788 10.410589 8.612615 6.866391 48 H 7.060894 7.545666 8.551010 6.972878 6.151533 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767558 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402612 4.184867 6.871081 4.129565 4.804638 22 C 6.652766 7.247261 1.368387 8.008432 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911410 7.745874 1.475047 9.258594 9.117028 25 C 4.534746 4.152857 7.385254 5.131165 4.785210 26 C 9.126271 9.106661 2.508024 10.487709 10.473746 27 C 8.100018 7.516489 2.484482 9.396012 8.888724 28 C 10.322355 10.101150 3.778898 11.675173 11.479560 29 C 9.423555 8.688062 3.763899 10.701175 10.047565 30 C 10.454800 9.913672 4.266648 11.771451 11.286287 31 C 11.808811 11.139383 5.704548 13.109995 12.500601 32 H 2.766072 3.847362 4.314957 3.986233 4.812351 33 H 4.123164 4.470966 3.661026 5.449162 5.722546 34 H 2.941937 4.209912 4.682400 4.229708 5.209675 35 H 4.550427 3.773944 4.072068 5.566394 4.932701 36 H 3.379806 2.959411 5.335495 4.154859 3.803474 37 H 4.573614 4.590055 4.289791 5.531351 5.540833 38 H 3.962456 2.850668 4.918422 5.012229 4.164726 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336167 4.693477 7.096405 3.998043 5.204709 43 H 7.568393 8.282366 2.213757 8.915576 9.545276 44 H 5.408977 4.672098 8.125678 5.877829 5.187694 45 H 9.249609 9.498261 2.735426 10.614458 10.840277 46 H 7.331514 6.551542 2.673655 8.582543 7.912738 47 H 11.258280 11.134492 4.655109 12.620060 12.511605 48 H 9.762787 8.771994 4.633949 10.984686 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838803 0.000000 23 C 4.756404 8.826559 0.000000 24 C 7.935977 2.536606 9.768553 0.000000 25 C 2.091640 7.702876 5.217590 8.164003 0.000000 26 C 9.019666 3.022339 11.072351 1.401398 9.329295 27 C 8.102206 3.766831 9.714423 1.400883 7.982232 28 C 10.096262 4.404155 12.175173 2.421992 10.203780 29 C 9.283203 4.948125 10.949264 2.422092 8.983923 30 C 10.214389 5.202874 12.118760 2.791739 10.045998 31 C 11.476861 6.616592 13.395765 4.229655 11.165127 32 H 4.769648 4.230353 4.839222 5.697246 5.924818 33 H 3.245559 3.817827 6.101950 4.694180 3.888759 34 H 2.642639 4.446233 5.187799 5.973813 4.134747 35 H 6.321474 4.870490 5.692966 4.864236 6.511046 36 H 5.984259 5.798385 4.301780 6.375708 6.461949 37 H 6.875033 4.677478 5.930373 5.330652 7.535835 38 H 3.770726 5.622569 5.056355 5.623923 3.250712 39 H 4.679924 7.217281 3.372181 7.354276 4.237063 40 H 4.581960 8.525231 2.163095 9.987343 5.830081 41 H 5.641223 9.388979 2.141594 9.781055 5.299120 42 H 1.081186 6.863238 4.882269 8.275338 3.152559 43 H 7.558671 1.079931 9.797257 2.941659 8.489012 44 H 3.136003 8.552050 5.751031 8.775868 1.080514 45 H 9.163894 2.726653 11.317427 2.162043 9.695408 46 H 7.457061 4.031379 8.803724 2.146765 7.220720 47 H 10.970542 5.067833 13.169760 3.406303 11.140389 48 H 9.612586 5.890389 11.101024 3.406751 9.088398 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805410 6.152857 8.075667 7.531883 8.391885 33 H 5.793986 4.974038 6.893732 6.218445 7.075103 34 H 7.004487 6.441799 8.237047 7.763148 8.570203 35 H 6.184689 4.663357 7.125235 5.846769 6.979254 36 H 7.651404 6.350120 8.709223 7.585763 8.679473 37 H 6.461327 5.534603 7.555016 6.775384 7.690665 38 H 6.962721 5.268623 7.825778 6.358740 7.562022 39 H 8.745069 6.945768 9.631629 8.025413 9.311106 40 H 11.158250 10.231459 12.394076 11.563458 12.578622 41 H 11.162329 9.422293 12.094416 10.502071 11.793529 42 H 9.289277 8.602855 10.445453 9.838514 10.693843 43 H 2.915835 4.304327 4.246506 5.302455 5.276728 44 H 9.947891 8.450111 10.721578 9.342885 10.443882 45 H 1.084491 3.404089 2.133905 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400803 3.328656 0.000000 34 H 9.948937 2.561722 1.782501 0.000000 35 H 8.227833 3.061641 4.270748 4.700125 0.000000 36 H 9.964094 2.502123 4.748385 4.521420 1.777446 37 H 9.003263 2.487971 4.909418 4.831386 1.774742 38 H 8.742590 4.038741 2.568721 3.507329 3.451259 39 H 10.468100 4.301949 4.513872 4.670639 3.444754 40 H 13.943660 4.520843 6.127501 4.696106 6.452381 41 H 12.943707 5.786636 6.577093 6.217058 5.483995 42 H 12.002994 4.678388 3.636196 2.534513 6.707324 43 H 6.618757 5.166375 4.632644 5.208071 5.933091 44 H 11.474930 6.864970 4.778419 5.186551 7.124941 45 H 4.587305 6.825593 5.997917 7.008187 6.640089 46 H 4.600529 5.593209 4.470884 5.942150 3.823007 47 H 2.674482 8.950902 7.788153 9.076925 8.139943 48 H 2.673190 8.068391 6.704351 8.303131 6.075111 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964530 4.801581 0.000000 39 H 3.097206 4.633681 2.389005 0.000000 40 H 4.973712 6.199893 5.988071 4.955817 0.000000 41 H 4.461144 6.230690 4.723858 2.501634 4.297755 42 H 6.204797 6.991367 4.582098 5.345887 4.213219 43 H 6.842569 5.654550 6.600928 8.272239 9.366270 44 H 7.148840 8.296946 3.767695 4.597786 6.605421 45 H 7.951017 6.661081 7.482496 9.248833 11.197191 46 H 5.534244 4.945422 4.347644 5.924003 9.469610 47 H 9.689422 8.460503 8.859916 10.691183 13.301845 48 H 7.841362 7.199125 6.451481 8.004087 11.903510 41 42 43 44 45 41 H 0.000000 42 H 6.127478 0.000000 43 H 10.431396 7.514602 0.000000 44 H 5.501815 4.169017 9.341499 0.000000 45 H 11.600508 9.311786 2.266652 10.393311 0.000000 46 H 8.400486 8.025028 4.774348 7.656958 4.295509 47 H 13.147518 11.272947 4.702310 11.668699 2.461121 48 H 10.446424 10.258353 6.322353 9.332897 4.959564 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906929904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3359 2814. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000771 -0.000003151 -0.000001983 2 9 0.000000557 -0.000002425 -0.000000036 3 9 -0.000000271 0.000001282 0.000000733 4 8 -0.000000330 0.000001400 0.000000680 5 7 0.000000182 -0.000001126 0.000003101 6 7 0.000000294 -0.000000148 -0.000001544 7 7 -0.000000381 0.000000308 0.000003928 8 7 -0.000000059 -0.000001236 0.000005342 9 7 -0.000000514 0.000002751 -0.000001216 10 6 0.000000007 0.000000035 0.000000233 11 6 0.000000216 -0.000000448 -0.000001567 12 6 0.000000220 -0.000001465 0.000001505 13 6 0.000000004 0.000000369 0.000000400 14 6 -0.000000049 0.000001032 -0.000002714 15 6 0.000000222 -0.000001138 -0.000001604 16 6 0.000000081 -0.000000890 0.000000219 17 6 -0.000000516 0.000001913 0.000000619 18 6 0.000000465 -0.000001111 -0.000001737 19 6 0.000000082 -0.000000604 0.000000288 20 6 -0.000000550 0.000002245 0.000000854 21 6 0.000000031 -0.000001953 0.000003984 22 6 0.000000711 -0.000002737 -0.000002115 23 6 -0.000000255 0.000001002 0.000000557 24 6 0.000000109 -0.000000321 -0.000001627 25 6 -0.000000250 0.000000029 0.000005287 26 6 0.000000237 -0.000001132 -0.000002129 27 6 -0.000000203 0.000001290 -0.000000988 28 6 0.000000187 -0.000000411 -0.000001832 29 6 -0.000000545 0.000002128 -0.000001072 30 6 -0.000000259 0.000001254 -0.000001380 31 6 -0.000000187 0.000002140 -0.000001392 32 1 0.000000405 -0.000001429 -0.000001882 33 1 0.000000215 -0.000001437 0.000001584 34 1 0.000000482 -0.000002594 0.000001092 35 1 -0.000000278 0.000002007 -0.000002404 36 1 -0.000000165 0.000001478 -0.000002676 37 1 0.000000102 0.000000658 -0.000004014 38 1 -0.000000466 0.000001531 0.000001904 39 1 -0.000000670 0.000002905 0.000000863 40 1 0.000000334 -0.000001591 0.000000141 41 1 -0.000000795 0.000003476 0.000001077 42 1 0.000000468 -0.000003150 0.000003523 43 1 0.000000918 -0.000003741 -0.000002085 44 1 -0.000000615 0.000001029 0.000006263 45 1 0.000000688 -0.000002394 -0.000002490 46 1 -0.000000341 0.000001976 -0.000000797 47 1 0.000000382 -0.000001004 -0.000002280 48 1 -0.000000668 0.000003399 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000036 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= -6.37D-12 DEPred=-1.40D-11 R= 4.54D-01 Trust test= 4.54D-01 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00166 0.00264 0.00359 0.00484 0.00641 Eigenvalues --- 0.00896 0.00939 0.01301 0.01498 0.01525 Eigenvalues --- 0.01606 0.01845 0.01985 0.02080 0.02106 Eigenvalues --- 0.02148 0.02153 0.02188 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02227 0.02240 0.02261 Eigenvalues --- 0.02275 0.02285 0.02311 0.02317 0.02488 Eigenvalues --- 0.02506 0.02809 0.02916 0.03032 0.04099 Eigenvalues --- 0.04886 0.05186 0.05308 0.05635 0.05689 Eigenvalues --- 0.05718 0.05859 0.06550 0.07022 0.07252 Eigenvalues --- 0.07758 0.08443 0.08737 0.09223 0.12313 Eigenvalues --- 0.14180 0.15084 0.15347 0.15957 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16037 0.16050 0.16101 0.16327 0.17268 Eigenvalues --- 0.17655 0.20377 0.20483 0.20898 0.22055 Eigenvalues --- 0.22475 0.22769 0.23111 0.23758 0.24083 Eigenvalues --- 0.24268 0.24450 0.24928 0.25012 0.25251 Eigenvalues --- 0.25548 0.25968 0.26702 0.26815 0.28109 Eigenvalues --- 0.28440 0.29233 0.29821 0.31186 0.31724 Eigenvalues --- 0.32643 0.33805 0.34094 0.34317 0.34568 Eigenvalues --- 0.34581 0.34676 0.34974 0.35056 0.35203 Eigenvalues --- 0.35459 0.35478 0.35541 0.35618 0.35695 Eigenvalues --- 0.35744 0.35885 0.35941 0.36265 0.36573 Eigenvalues --- 0.37083 0.39982 0.40586 0.42144 0.42695 Eigenvalues --- 0.42877 0.43547 0.44499 0.45970 0.46105 Eigenvalues --- 0.46619 0.46850 0.47295 0.47569 0.47714 Eigenvalues --- 0.48210 0.49401 0.50124 0.51037 0.52335 Eigenvalues --- 0.52920 0.53348 0.55364 0.56584 0.60665 Eigenvalues --- 0.63525 0.65687 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.98056243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65739462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07691 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 -0.00000 3.12665 D5 -2.90086 -0.00000 0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 -0.00000 0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00000 -0.00000 -0.00000 -1.01976 D11 1.05770 0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 0.00000 0.00000 -0.00001 -0.00001 1.96669 D14 -2.23902 -0.00000 0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16976 -0.00000 0.00000 -0.00001 -0.00001 -0.16977 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00001 0.00001 -3.01910 D19 0.12975 0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00988 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99580 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 0.00000 0.00000 -2.96541 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00001 0.00001 1.86190 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25644 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88160 D67 -0.17300 0.00000 0.00000 0.00001 0.00001 -0.17299 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95745 0.00000 0.00000 0.00006 0.00006 -2.95740 D90 0.18420 0.00000 0.00000 0.00006 0.00006 0.18426 D91 0.19223 0.00000 0.00000 0.00006 0.00006 0.19229 D92 -2.94930 0.00000 0.00000 0.00006 0.00006 -2.94924 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00001 0.00001 0.02097 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12444 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.308259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549768 2.613165 2 9 0 -3.555803 -0.925751 1.739896 3 9 0 -6.938357 -0.987079 -1.492535 4 8 0 -0.783355 0.307696 -1.220979 5 7 0 -2.204880 2.004750 0.785033 6 7 0 1.569472 -1.036504 0.238554 7 7 0 -1.995503 2.742852 -0.324636 8 7 0 -3.831057 3.466079 0.764850 9 7 0 8.697601 0.778812 -1.731826 10 6 0 -1.506804 -0.179105 -0.116116 11 6 0 -0.867425 -1.537318 0.291557 12 6 0 -1.388666 0.834279 1.047740 13 6 0 -2.976217 -0.397402 -0.489820 14 6 0 -0.783727 -2.490958 -0.902927 15 6 0 0.499032 -1.348830 0.899837 16 6 0 -3.934695 -0.765119 0.452726 17 6 0 -3.419996 -0.236735 -1.803080 18 6 0 2.669533 -0.932281 1.066365 19 6 0 -5.270006 -0.969410 0.152043 20 6 0 -4.751636 -0.432659 -2.158571 21 6 0 -3.307932 2.438382 1.413167 22 6 0 2.416825 -1.173166 2.389466 23 6 0 -5.651481 -0.795738 -1.169764 24 6 0 3.974363 -0.574136 0.479072 25 6 0 -2.994497 3.608077 -0.292275 26 6 0 5.158483 -0.666202 1.222912 27 6 0 4.034963 -0.132508 -0.848996 28 6 0 6.375843 -0.317085 0.660337 29 6 0 5.247846 0.217622 -1.423003 30 6 0 6.421631 0.126978 -0.666843 31 6 0 7.682348 0.488022 -1.256626 32 1 0 -1.519062 -1.968844 1.058459 33 1 0 -0.344493 1.144798 1.133275 34 1 0 -1.720146 0.407389 1.994155 35 1 0 -0.125941 -2.073323 -1.665865 36 1 0 -1.773977 -2.651250 -1.335275 37 1 0 -0.383424 -3.454996 -0.582172 38 1 0 -1.027228 1.242308 -1.341130 39 1 0 -2.694802 0.040848 -2.558930 40 1 0 -5.980315 -1.250610 0.919241 41 1 0 -5.092962 -0.308955 -3.179123 42 1 0 -3.676123 1.985258 2.323154 43 1 0 3.096206 -1.142902 3.228379 44 1 0 -3.115926 4.364859 -1.053883 45 1 0 5.135650 -1.024226 2.246347 46 1 0 3.118241 -0.065344 -1.422713 47 1 0 7.289926 -0.391541 1.238414 48 1 0 5.291587 0.561551 -2.450277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530794 4.239651 6.295573 0.000000 5 N 4.975760 3.365203 6.045176 2.987442 0.000000 6 N 2.561234 5.341792 8.682296 3.077808 4.877868 7 N 5.885720 4.489485 6.301443 2.864039 1.349073 8 N 7.045485 4.507177 5.880622 4.817405 2.186399 9 N 9.345097 12.849292 15.737179 9.506389 11.256180 10 C 3.802527 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114335 6.351532 2.387238 3.818187 12 C 3.569941 2.876329 6.369412 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416692 2.826755 14 C 3.953119 4.137486 6.363077 2.816669 5.008021 15 C 1.744472 4.162498 7.821065 2.981015 4.309388 16 C 5.225810 1.351358 3.585427 3.726012 3.282509 17 C 6.219884 3.611907 3.610861 2.754473 3.633055 18 C 2.534954 6.261669 9.942963 4.323415 5.697824 19 C 6.537324 2.337022 2.342722 4.862738 4.317557 20 C 7.374198 4.107457 2.352176 4.144208 4.592573 21 C 5.820744 3.389038 5.775541 4.225167 1.341385 22 C 1.715217 6.012940 10.130350 5.046723 5.833825 23 C 7.481092 3.588160 1.340464 4.991877 4.852115 24 C 3.980967 7.643082 11.097081 5.128711 6.702783 25 C 7.009265 5.000038 6.173339 4.079725 2.086802 26 C 4.698244 8.733466 12.402022 6.498193 7.845052 27 C 4.972978 8.059239 11.025343 4.852663 6.795113 28 C 6.073532 10.008673 13.503765 7.428581 8.890179 29 C 6.290366 9.424196 12.245803 6.035256 7.975737 30 C 6.755826 10.317452 13.431759 7.228523 8.947103 31 C 8.189492 11.716396 14.696822 8.467698 10.209119 32 H 2.789255 2.387617 6.069612 3.304503 4.041604 33 H 3.266086 3.868808 7.410723 2.536897 2.078901 34 H 3.218266 2.282881 6.428940 3.350314 2.061191 35 H 4.400729 4.967906 6.900651 2.509854 5.192260 36 H 4.818381 3.950814 5.428169 3.122460 5.134172 37 H 3.891533 4.674728 7.063039 3.837430 5.915724 38 H 5.159545 4.537278 6.319378 0.973350 2.547302 39 H 6.419175 4.489492 4.494617 2.348394 3.908839 40 H 6.954873 2.580167 2.608439 5.832431 4.986911 41 H 8.326441 5.190380 2.590350 4.773605 5.422986 42 H 5.678577 2.971302 5.834076 4.872700 2.128557 43 H 2.451323 6.819969 11.090707 6.078817 6.631680 44 H 7.964992 5.999104 6.591406 4.682882 3.127575 45 H 4.423838 8.706753 12.639709 6.987916 8.074250 46 H 4.905128 7.435406 10.098991 3.924577 6.123320 47 H 6.774303 10.870451 14.500234 8.468495 9.803015 48 H 7.116541 9.901815 12.364750 6.203268 8.291385 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050954 2.253730 0.000000 9 N 7.614985 10.962669 13.054580 0.000000 10 C 3.213160 2.969873 4.411987 10.375837 0.000000 11 C 2.488391 4.469017 5.834475 10.047300 1.555552 12 C 3.592379 2.427822 3.601621 10.462401 1.547728 13 C 4.647824 3.293977 4.151076 11.798478 1.531824 14 C 2.992651 5.403295 6.895940 10.063501 2.546876 15 C 1.296412 4.946100 6.476978 8.869557 2.534520 16 C 5.515014 4.082967 4.243960 12.912432 2.561572 17 C 5.450017 3.618413 4.524828 12.160286 2.551367 18 C 1.380676 6.099512 7.854563 6.862603 4.405374 19 C 6.840354 4.972975 4.703155 14.202087 3.854631 20 C 6.787285 4.587315 4.959235 13.510431 3.842505 21 C 6.102755 2.198893 1.322927 12.521101 3.526189 22 C 2.315838 6.493858 7.949717 7.761663 4.760353 23 C 7.360943 5.157716 5.021928 14.446150 4.320736 24 C 2.460718 6.876602 8.793724 5.387719 5.527520 25 C 6.533278 1.321987 1.355548 12.115370 4.072715 26 C 3.739931 8.074409 9.904413 4.831552 6.815886 27 C 2.842292 6.701431 8.799353 4.832192 5.590212 28 C 4.878183 8.967320 10.885958 3.509130 7.921997 29 C 4.226587 7.749149 9.887652 3.508719 6.891345 30 C 5.071181 8.820887 10.877360 2.595981 7.953431 31 C 6.475106 9.980664 12.062905 1.158064 9.283659 32 H 3.328745 4.933562 5.913537 10.941458 2.140781 33 H 3.036753 2.721234 4.204784 9.492218 2.159783 34 H 3.998568 3.302576 3.914425 11.070246 2.200621 35 H 2.752495 5.337574 7.093747 9.273290 2.810083 36 H 4.032740 5.492432 6.787033 11.026174 2.769338 37 H 3.215042 6.409247 7.848690 10.085229 3.494375 38 H 3.798847 2.054860 4.152321 9.743704 1.936768 39 H 5.212546 3.575180 4.906200 11.446202 2.725263 40 H 7.583433 5.776997 5.185585 15.052837 4.715123 41 H 7.523156 5.201526 5.603411 13.908901 4.717988 42 H 6.402568 3.226334 2.155261 13.076981 3.916689 43 H 3.358764 7.324515 8.677480 7.724781 5.770811 44 H 7.266228 2.101917 2.151048 12.364415 4.910834 45 H 4.092555 8.464879 10.137037 5.635983 7.100538 46 H 2.470151 5.936507 8.096242 5.651319 4.807408 47 H 5.842884 9.924048 11.780567 3.489069 8.902939 48 H 4.861866 7.897981 10.099305 3.487736 7.225995 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059517 0.000000 15 C 1.507560 2.889852 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839911 4.494282 17 C 3.548893 3.660676 1.395495 3.583533 4.888895 18 C 3.671030 4.426065 5.880671 4.269963 2.216375 19 C 4.441250 4.372684 2.449622 4.853325 5.829661 20 C 4.723398 4.816132 2.436818 4.643009 6.145140 21 C 4.797944 2.527898 3.431190 6.002857 5.394391 22 C 3.914093 4.506864 6.162548 4.777024 2.434704 23 C 5.056935 5.074039 2.788912 5.161395 6.512908 24 C 4.940221 5.573965 7.020010 5.312584 3.585403 25 C 5.598248 3.473944 4.010389 6.516028 6.180356 26 C 6.159369 6.719173 8.317395 6.569535 4.720259 27 C 5.225683 5.826494 7.025370 5.365163 4.128034 28 C 7.354583 7.858964 9.422863 7.643885 5.971496 29 C 6.589087 7.108314 8.299657 6.632252 5.513673 30 C 7.537821 8.027503 9.414131 7.669844 6.301561 31 C 8.921742 9.365537 10.722731 8.981862 7.721682 32 H 1.094982 2.806175 2.643842 2.158786 2.117140 33 H 2.859317 1.092719 3.455255 4.190199 2.642766 34 H 2.721738 1.089870 2.897505 4.203615 3.034236 35 H 2.160695 4.172802 3.509397 1.090494 2.738304 36 H 2.170084 4.239827 2.690726 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722318 38 H 3.227619 2.450270 2.685505 3.766775 3.750387 39 H 3.735665 3.917089 2.133652 3.578351 4.908651 40 H 5.159247 5.044453 3.426079 5.644757 6.480120 41 H 5.604432 5.735431 3.423563 5.339636 6.999261 42 H 4.942136 2.860751 3.752301 6.229772 5.529367 43 H 4.948824 5.364561 7.159267 5.825704 3.494257 44 H 6.457682 4.457044 4.797584 7.243215 7.037840 45 H 6.334143 6.888933 8.583816 6.863545 4.839078 46 H 4.581589 5.217726 6.174380 4.623758 3.728515 47 H 8.291665 8.766809 10.410596 8.612594 6.866387 48 H 7.060902 7.545613 8.550998 6.972916 6.151537 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767559 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402601 4.184860 6.871079 4.129554 4.804630 22 C 6.652764 7.247263 1.368387 8.008429 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911407 7.745876 1.475047 9.258592 9.117029 25 C 4.534737 4.152850 7.385254 5.131155 4.785201 26 C 9.126273 9.106666 2.508023 10.487711 10.473749 27 C 8.100009 7.516486 2.484481 9.396006 8.888723 28 C 10.322357 10.101155 3.778897 11.675174 11.479564 29 C 9.423546 8.688060 3.763898 10.701169 10.047565 30 C 10.454796 9.913674 4.266648 11.771449 11.286289 31 C 11.808808 11.139386 5.704547 13.109993 12.500604 32 H 2.766072 3.847358 4.314956 3.986231 4.812347 33 H 4.123164 4.470965 3.661023 5.449162 5.722545 34 H 2.941939 4.209915 4.682391 4.229711 5.209678 35 H 4.550433 3.773948 4.072067 5.566401 4.932706 36 H 3.379814 2.959409 5.335495 4.154866 3.803474 37 H 4.573619 4.590054 4.289791 5.531355 5.540833 38 H 3.962455 2.850667 4.918426 5.012227 4.164725 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839270 2.167378 8.869556 3.400619 1.083205 42 H 3.336155 4.693471 7.096401 3.998030 5.204701 43 H 7.568392 8.282368 2.213757 8.915573 9.545277 44 H 5.408967 4.672090 8.125680 5.877818 5.187684 45 H 9.249615 9.498267 2.735424 10.614461 10.840280 46 H 7.331498 6.551533 2.673654 8.582533 7.912734 47 H 11.258285 11.134499 4.655108 12.620064 12.511611 48 H 9.762775 8.771989 4.633948 10.984678 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838807 0.000000 23 C 4.756394 8.826558 0.000000 24 C 7.935970 2.536605 9.768553 0.000000 25 C 2.091640 7.702884 5.217579 8.163999 0.000000 26 C 9.019691 3.022342 11.072353 1.401398 9.329326 27 C 8.102158 3.766826 9.714420 1.400883 7.982181 28 C 10.096279 4.404156 12.175176 2.421991 10.203805 29 C 9.283156 4.948120 10.949263 2.422092 8.983872 30 C 10.214373 5.202871 12.118760 2.791739 10.045985 31 C 11.476844 6.616590 13.395767 4.229655 11.165112 32 H 4.769645 4.230353 4.839219 5.697246 5.924816 33 H 3.245562 3.817833 6.101949 4.694170 3.888760 34 H 2.642640 4.446229 5.187802 5.973801 4.134748 35 H 6.321470 4.870488 5.692972 4.864237 6.511042 36 H 5.984255 5.798383 4.301785 6.375709 6.461942 37 H 6.875030 4.677475 5.930375 5.330656 7.535831 38 H 3.770723 5.622576 5.056353 5.623923 3.250708 39 H 4.679920 7.217284 3.372181 7.354279 4.237058 40 H 4.581948 8.525228 2.163095 9.987340 5.830070 41 H 5.641216 9.388980 2.141594 9.781058 5.299112 42 H 1.081186 6.863240 4.882259 8.275329 3.152559 43 H 7.558676 1.079931 9.797256 2.941657 8.489021 44 H 3.136003 8.552059 5.751020 8.775865 1.080514 45 H 9.163947 2.726660 11.317429 2.162043 9.695469 46 H 7.456980 4.031372 8.803719 2.146765 7.220628 47 H 10.970578 5.067837 13.169764 3.406303 11.140435 48 H 9.612514 5.890383 11.101022 3.406751 9.088315 26 27 28 29 30 26 C 0.000000 27 C 2.416595 0.000000 28 C 1.385763 2.791393 0.000000 29 C 2.791056 1.386780 2.428702 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805404 6.152862 8.075663 7.531888 8.391885 33 H 5.794006 4.973987 6.893743 6.218398 7.075084 34 H 7.004495 6.441761 8.237049 7.763111 8.570185 35 H 6.184671 4.663385 7.125222 5.846794 6.979259 36 H 7.651388 6.350143 8.709212 7.585785 8.679478 37 H 6.461303 5.534643 7.554999 6.775420 7.690675 38 H 6.962740 5.268595 7.825793 6.358714 7.562018 39 H 8.745075 6.945767 9.631636 8.025413 9.311110 40 H 11.158251 10.231452 12.394077 11.563451 12.578619 41 H 11.162333 9.422296 12.094421 10.502074 11.793534 42 H 9.289297 8.602809 10.445467 9.838469 10.693827 43 H 2.915841 4.304318 4.246509 5.302446 5.276723 44 H 9.947925 8.450059 10.721606 9.342832 10.443870 45 H 1.084491 3.404088 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874848 2.148323 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150564 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400783 3.328660 0.000000 34 H 9.948918 2.561727 1.782501 0.000000 35 H 8.227839 3.061641 4.270744 4.700125 0.000000 36 H 9.964100 2.502124 4.748384 4.521424 1.777446 37 H 9.003274 2.487970 4.909418 4.831388 1.774742 38 H 8.742585 4.038741 2.568718 3.507329 3.451258 39 H 10.468104 4.301945 4.513871 4.670642 3.444755 40 H 13.943657 4.520843 6.127502 4.696109 6.452389 41 H 12.943713 5.786631 6.577092 6.217061 5.483999 42 H 12.002975 4.678385 3.636199 2.534513 6.707321 43 H 6.618752 5.166375 4.632650 5.208067 5.933089 44 H 11.474916 6.864966 4.778419 5.186551 7.124937 45 H 4.587306 6.825582 5.997963 7.008214 6.640056 46 H 4.600529 5.593219 4.470799 5.942092 3.823063 47 H 2.674481 8.950896 7.788179 9.076939 8.139920 48 H 2.673190 8.068400 6.704284 8.303081 6.075152 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964526 4.801580 0.000000 39 H 3.097200 4.633678 2.389005 0.000000 40 H 4.973722 6.199899 5.988070 4.955817 0.000000 41 H 4.461142 6.230689 4.723858 2.501634 4.297754 42 H 6.204794 6.991363 4.582096 5.345883 4.213206 43 H 6.842568 5.654548 6.600936 8.272243 9.366267 44 H 7.148832 8.296940 3.767691 4.597780 6.605409 45 H 7.950985 6.661031 7.482528 9.248840 11.197193 46 H 5.534289 4.945493 4.347588 5.923997 9.469599 47 H 9.689401 8.460472 8.859941 10.691192 13.301848 48 H 7.841398 7.199182 6.451439 8.004084 11.903501 41 42 43 44 45 41 H 0.000000 42 H 6.127471 0.000000 43 H 10.431397 7.514604 0.000000 44 H 5.501805 4.169017 9.341509 0.000000 45 H 11.600510 9.311833 2.266672 10.393376 0.000000 46 H 8.400487 8.024953 4.774335 7.656865 4.295508 47 H 13.147523 11.272979 4.702317 11.668749 2.461122 48 H 10.446428 10.258285 6.322341 9.332810 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484416 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5913003545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3320 2965. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000803 -0.000003210 -0.000002071 2 9 0.000000540 -0.000002404 -0.000000181 3 9 -0.000000460 0.000001267 0.000000660 4 8 -0.000000168 0.000001368 0.000000631 5 7 -0.000000139 -0.000001113 0.000003349 6 7 -0.000000198 -0.000000170 -0.000001480 7 7 -0.000000343 0.000000105 0.000004024 8 7 0.000000057 -0.000001273 0.000005377 9 7 -0.000000687 0.000002670 -0.000001132 10 6 -0.000000077 -0.000000041 0.000000334 11 6 0.000000183 -0.000000232 -0.000001498 12 6 0.000000338 -0.000001386 0.000001502 13 6 -0.000000340 0.000000233 0.000000389 14 6 -0.000000041 0.000000992 -0.000002727 15 6 0.000000607 -0.000001032 -0.000001846 16 6 0.000000355 -0.000000855 0.000000174 17 6 -0.000000373 0.000001905 0.000000808 18 6 0.000000245 -0.000001201 -0.000001723 19 6 0.000000040 -0.000000592 0.000000194 20 6 -0.000000562 0.000002254 0.000000725 21 6 0.000000397 -0.000002070 0.000003778 22 6 0.000000694 -0.000002761 -0.000001765 23 6 -0.000000122 0.000000978 0.000000805 24 6 0.000000248 -0.000000322 -0.000001640 25 6 -0.000000440 0.000000265 0.000005266 26 6 0.000000550 -0.000001062 -0.000002053 27 6 -0.000000190 0.000001368 -0.000001313 28 6 0.000000065 -0.000000327 -0.000002003 29 6 -0.000000288 0.000002057 -0.000000926 30 6 -0.000000210 0.000001252 -0.000001418 31 6 -0.000000230 0.000002185 -0.000001391 32 1 0.000000389 -0.000001428 -0.000001845 33 1 0.000000214 -0.000001446 0.000001653 34 1 0.000000463 -0.000002596 0.000000997 35 1 -0.000000293 0.000001993 -0.000002386 36 1 -0.000000165 0.000001480 -0.000002684 37 1 0.000000096 0.000000650 -0.000004040 38 1 -0.000000452 0.000001575 0.000001868 39 1 -0.000000693 0.000002915 0.000000878 40 1 0.000000356 -0.000001602 0.000000169 41 1 -0.000000822 0.000003493 0.000001029 42 1 0.000000417 -0.000003139 0.000003441 43 1 0.000000936 -0.000003731 -0.000002099 44 1 -0.000000625 0.000001058 0.000006259 45 1 0.000000660 -0.000002360 -0.000002432 46 1 -0.000000372 0.000001920 -0.000000809 47 1 0.000000342 -0.000000973 -0.000002244 48 1 -0.000000703 0.000003342 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000069 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= -2.50D-11 DEPred=-1.31D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00210 0.00267 0.00334 0.00450 0.00643 Eigenvalues --- 0.00892 0.00940 0.01307 0.01502 0.01532 Eigenvalues --- 0.01605 0.01844 0.01983 0.02080 0.02106 Eigenvalues --- 0.02148 0.02153 0.02188 0.02195 0.02200 Eigenvalues --- 0.02202 0.02213 0.02226 0.02240 0.02266 Eigenvalues --- 0.02276 0.02285 0.02311 0.02319 0.02491 Eigenvalues --- 0.02509 0.02810 0.02905 0.03034 0.04097 Eigenvalues --- 0.04887 0.05194 0.05303 0.05635 0.05690 Eigenvalues --- 0.05720 0.05848 0.06552 0.06923 0.07271 Eigenvalues --- 0.07778 0.08447 0.08800 0.09228 0.12298 Eigenvalues --- 0.14217 0.15093 0.15295 0.15956 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16015 Eigenvalues --- 0.16034 0.16050 0.16100 0.16329 0.17272 Eigenvalues --- 0.17677 0.20369 0.20471 0.20970 0.22053 Eigenvalues --- 0.22483 0.22771 0.23076 0.23716 0.24094 Eigenvalues --- 0.24268 0.24472 0.24929 0.25011 0.25249 Eigenvalues --- 0.25555 0.25967 0.26700 0.26810 0.28114 Eigenvalues --- 0.28483 0.29226 0.29831 0.31070 0.31728 Eigenvalues --- 0.32616 0.33829 0.34090 0.34297 0.34568 Eigenvalues --- 0.34582 0.34643 0.34975 0.35057 0.35222 Eigenvalues --- 0.35458 0.35478 0.35542 0.35617 0.35696 Eigenvalues --- 0.35755 0.35898 0.35931 0.36271 0.36541 Eigenvalues --- 0.37080 0.39982 0.40644 0.42155 0.42712 Eigenvalues --- 0.42927 0.43548 0.44462 0.45986 0.46146 Eigenvalues --- 0.46623 0.46893 0.47293 0.47554 0.47715 Eigenvalues --- 0.48230 0.49408 0.50230 0.51057 0.52357 Eigenvalues --- 0.52918 0.53427 0.55388 0.56580 0.60653 Eigenvalues --- 0.63549 0.65698 1.30254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-7.23130428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10346934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07691 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12665 -0.00000 0.00000 0.00001 0.00001 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96669 -0.00000 0.00000 -0.00000 -0.00000 1.96669 D14 -2.23903 0.00000 0.00000 -0.00000 -0.00000 -2.23903 D15 -0.16977 -0.00000 0.00000 -0.00000 -0.00000 -0.16977 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00000 -0.00000 -3.01910 D19 0.12976 -0.00000 0.00000 0.00000 0.00000 0.12976 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16423 -0.00000 0.00000 -0.00001 -0.00001 1.16423 D37 -2.96541 0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00001 -0.00001 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18183 -0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86190 -0.00000 0.00000 -0.00001 -0.00001 1.86189 D64 -1.28325 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25644 -0.00000 0.00000 -0.00001 -0.00001 -2.25645 D66 0.88160 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17299 -0.00000 0.00000 -0.00001 -0.00001 -0.17300 D68 2.96504 0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00001 -0.00001 -3.12670 D87 3.13892 0.00000 0.00000 0.00001 0.00001 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95740 -0.00000 0.00000 -0.00008 -0.00008 -2.95748 D90 0.18426 -0.00000 0.00000 -0.00008 -0.00008 0.18417 D91 0.19229 -0.00000 0.00000 -0.00009 -0.00009 0.19220 D92 -2.94924 -0.00000 0.00000 -0.00009 -0.00009 -2.94933 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02097 -0.00000 0.00000 -0.00001 -0.00001 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00001 -0.00001 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12444 0.00000 0.00000 0.00001 0.00001 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.727914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549772 2.613160 2 9 0 -3.555809 -0.925774 1.739883 3 9 0 -6.938349 -0.987071 -1.492563 4 8 0 -0.783350 0.307715 -1.220963 5 7 0 -2.204888 2.004745 0.785061 6 7 0 1.569473 -1.036503 0.238550 7 7 0 -1.995506 2.742862 -0.324597 8 7 0 -3.831068 3.466071 0.764888 9 7 0 8.697604 0.778786 -1.731844 10 6 0 -1.506804 -0.179099 -0.116110 11 6 0 -0.867424 -1.537314 0.291552 12 6 0 -1.388674 0.834271 1.047758 13 6 0 -2.976215 -0.397395 -0.489824 14 6 0 -0.783727 -2.490945 -0.902940 15 6 0 0.499033 -1.348831 0.899832 16 6 0 -3.934696 -0.765127 0.452714 17 6 0 -3.419989 -0.236713 -1.803083 18 6 0 2.669534 -0.932280 1.066361 19 6 0 -5.270005 -0.969418 0.152022 20 6 0 -4.751627 -0.432636 -2.158582 21 6 0 -3.307946 2.438366 1.413193 22 6 0 2.416825 -1.173166 2.389462 23 6 0 -5.651475 -0.795730 -1.169784 24 6 0 3.974364 -0.574138 0.479067 25 6 0 -2.994500 3.608085 -0.292230 26 6 0 5.158474 -0.666110 1.222936 27 6 0 4.034977 -0.132608 -0.849033 28 6 0 6.375834 -0.316999 0.660358 29 6 0 5.247861 0.217514 -1.423044 30 6 0 6.421633 0.126963 -0.666856 31 6 0 7.682351 0.488001 -1.256641 32 1 0 -1.519060 -1.968848 1.058451 33 1 0 -0.344502 1.144791 1.133302 34 1 0 -1.720158 0.407370 1.994167 35 1 0 -0.125942 -2.073303 -1.665876 36 1 0 -1.773977 -2.651236 -1.335287 37 1 0 -0.383421 -3.454985 -0.582194 38 1 0 -1.027225 1.242328 -1.341107 39 1 0 -2.694793 0.040882 -2.558926 40 1 0 -5.980316 -1.250630 0.919214 41 1 0 -5.092949 -0.308920 -3.179134 42 1 0 -3.676142 1.985228 2.323172 43 1 0 3.096205 -1.142908 3.228377 44 1 0 -3.115926 4.364878 -1.053828 45 1 0 5.135633 -1.024050 2.246400 46 1 0 3.118264 -0.065515 -1.422773 47 1 0 7.289907 -0.391382 1.238459 48 1 0 5.291610 0.561366 -2.450344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530784 4.239651 6.295574 0.000000 5 N 4.975751 3.365206 6.045179 2.987443 0.000000 6 N 2.561234 5.341795 8.682294 3.077804 4.877875 7 N 5.885709 4.489489 6.301448 2.864042 1.349073 8 N 7.045479 4.507182 5.880625 4.817406 2.186399 9 N 9.345099 12.849302 15.737170 9.506387 11.256204 10 C 3.802523 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114332 6.351532 2.387237 3.818186 12 C 3.569933 2.876330 6.369413 2.406403 1.450939 13 C 4.990436 2.363621 4.129371 2.416693 2.826757 14 C 3.953122 4.137477 6.363071 2.816672 5.008022 15 C 1.744472 4.162501 7.821066 2.981010 4.309389 16 C 5.225813 1.351358 3.585428 3.726013 3.282512 17 C 6.219884 3.611906 3.610861 2.754475 3.633056 18 C 2.534955 6.261675 9.942963 4.323407 5.697827 19 C 6.537329 2.337022 2.342722 4.862739 4.317560 20 C 7.374200 4.107456 2.352176 4.144209 4.592575 21 C 5.820739 3.389041 5.775540 4.225167 1.341384 22 C 1.715217 6.012945 10.130352 5.046711 5.833819 23 C 7.481096 3.588159 1.340464 4.991879 4.852117 24 C 3.980968 7.643089 11.097078 5.128704 6.702792 25 C 7.009255 5.000043 6.173346 4.079727 2.086802 26 C 4.698244 8.733464 12.402019 6.498172 7.845017 27 C 4.972982 8.059258 11.025340 4.852679 6.795179 28 C 6.073532 10.008672 13.503760 7.428563 8.890154 29 C 6.290370 9.424215 12.245798 6.035269 7.975800 30 C 6.755828 10.317462 13.431753 7.228519 8.947123 31 C 8.189494 11.716405 14.696814 8.467695 10.209141 32 H 2.789256 2.387614 6.069617 3.304503 4.041601 33 H 3.266072 3.868808 7.410724 2.536898 2.078901 34 H 3.218263 2.282882 6.428940 3.350314 2.061191 35 H 4.400732 4.967898 6.900640 2.509856 5.192262 36 H 4.818383 3.950800 5.428160 3.122467 5.134172 37 H 3.891538 4.674719 7.063034 3.837432 5.915724 38 H 5.159535 4.537279 6.319379 0.973350 2.547305 39 H 6.419172 4.489492 4.494617 2.348396 3.908839 40 H 6.954880 2.580167 2.608440 5.832431 4.986915 41 H 8.326442 5.190380 2.590350 4.773607 5.422987 42 H 5.678576 2.971303 5.834072 4.872699 2.128557 43 H 2.451321 6.819975 11.090709 6.078806 6.631674 44 H 7.964981 5.999110 6.591416 4.682885 3.127576 45 H 4.423837 8.706744 12.639709 6.987887 8.074179 46 H 4.905134 7.435435 10.098990 3.924617 6.123435 47 H 6.774302 10.870444 14.500227 8.468469 9.802965 48 H 7.116545 9.901840 12.364745 6.203294 8.291483 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050961 2.253729 0.000000 9 N 7.614984 10.962689 13.054608 0.000000 10 C 3.213161 2.969874 4.411987 10.375841 0.000000 11 C 2.488390 4.469017 5.834475 10.047299 1.555552 12 C 3.592387 2.427822 3.601621 10.462421 1.547728 13 C 4.647824 3.293980 4.151078 11.798477 1.531824 14 C 2.992649 5.403298 6.895940 10.063491 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515015 4.082972 4.243964 12.912435 2.561572 17 C 5.450014 3.618417 4.524828 12.160278 2.551367 18 C 1.380677 6.099510 7.854566 6.862604 4.405373 19 C 6.840354 4.972980 4.703159 14.202087 3.854631 20 C 6.787282 4.587319 4.959236 13.510420 3.842506 21 C 6.102763 2.198893 1.322927 12.521130 3.526188 22 C 2.315838 6.493847 7.949712 7.761667 4.760349 23 C 7.360941 5.157721 5.021930 14.446144 4.320736 24 C 2.460718 6.876606 8.793734 5.387720 5.527522 25 C 6.533283 1.321987 1.355548 12.115392 4.072717 26 C 3.739938 8.074365 9.904372 4.831552 6.815875 27 C 2.842284 6.701499 8.799426 4.832192 5.590231 28 C 4.878188 8.967286 10.885926 3.509130 7.921988 29 C 4.226582 7.749215 9.887726 3.508719 6.891362 30 C 5.071181 8.820901 10.877381 2.595980 7.953434 31 C 6.475105 9.980682 12.062930 1.158064 9.283663 32 H 3.328745 4.933561 5.913535 10.941456 2.140781 33 H 3.036762 2.721234 4.204785 9.492244 2.159783 34 H 3.998578 3.302576 3.914425 11.070270 2.200621 35 H 2.752494 5.337578 7.093746 9.273280 2.810082 36 H 4.032739 5.492437 6.787032 11.026165 2.769338 37 H 3.215038 6.409250 7.848689 10.085213 3.494375 38 H 3.798845 2.054863 4.152322 9.743708 1.936768 39 H 5.212542 3.575182 4.906198 11.446191 2.725264 40 H 7.583434 5.777002 5.185591 15.052839 4.715123 41 H 7.523152 5.201530 5.603411 13.908886 4.717988 42 H 6.402577 3.226333 2.155260 13.077013 3.916687 43 H 3.358764 7.324503 8.677476 7.724789 5.770807 44 H 7.266231 2.101917 2.151048 12.364435 4.910837 45 H 4.092568 8.464797 10.136952 5.635981 7.100518 46 H 2.470135 5.936633 8.096368 5.651319 4.807445 47 H 5.842890 9.923987 11.780505 3.489069 8.902923 48 H 4.861856 7.898088 10.099420 3.487736 7.226021 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839903 4.494283 17 C 3.548894 3.660676 1.395495 3.583532 4.888894 18 C 3.671031 4.426070 5.880671 4.269964 2.216375 19 C 4.441249 4.372685 2.449622 4.853317 5.829663 20 C 4.723399 4.816132 2.436818 4.643006 6.145139 21 C 4.797943 2.527898 3.431189 6.002854 5.394394 22 C 3.914093 4.506860 6.162547 4.777027 2.434704 23 C 5.056935 5.074039 2.788912 5.161389 6.512908 24 C 4.940221 5.573975 7.020010 5.312581 3.585403 25 C 5.598249 3.473945 4.010393 6.516031 6.180356 26 C 6.159376 6.719149 8.317386 6.569560 4.720264 27 C 5.225674 5.826548 7.025380 5.365125 4.128030 28 C 7.354588 7.858949 9.422855 7.643903 5.971500 29 C 6.589079 7.108364 8.299665 6.632217 5.513669 30 C 7.537819 8.027520 9.414130 7.669837 6.301561 31 C 8.921740 9.365556 10.722731 8.981853 7.721682 32 H 1.094982 2.806170 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897505 4.203613 3.034241 35 H 2.160695 4.172804 3.509391 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450272 2.685505 3.766777 3.750383 39 H 3.735667 3.917090 2.133652 3.578354 4.908649 40 H 5.159245 5.044454 3.426079 5.644747 6.480122 41 H 5.604434 5.735431 3.423563 5.339634 6.999260 42 H 4.942134 2.860751 3.752298 6.229767 5.529370 43 H 4.948823 5.364557 7.159266 5.825706 3.494256 44 H 6.457684 4.457045 4.797590 7.243220 7.037839 45 H 6.334158 6.888880 8.583804 6.863595 4.839089 46 H 4.581573 5.217818 6.174400 4.623686 3.728507 47 H 8.291673 8.766775 10.410584 8.612625 6.866392 48 H 7.060889 7.545687 8.551012 6.972861 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767556 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402602 4.184858 6.871085 4.129555 4.804628 22 C 6.652767 7.247260 1.368387 8.008433 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911410 7.745871 1.475047 9.258594 9.117024 25 C 4.534743 4.152854 7.385253 5.131162 4.785206 26 C 9.126269 9.106656 2.508024 10.487708 10.473742 27 C 8.100020 7.516486 2.484482 9.396013 8.888720 28 C 10.322353 10.101145 3.778898 11.675171 11.479555 29 C 9.423556 8.688059 3.763899 10.701175 10.047560 30 C 10.454799 9.913667 4.266649 11.771449 11.286281 31 C 11.808810 11.139378 5.704548 13.109993 12.500594 32 H 2.766073 3.847363 4.314957 3.986233 4.812352 33 H 4.123165 4.470966 3.661027 5.449163 5.722546 34 H 2.941940 4.209915 4.682401 4.229711 5.209678 35 H 4.550424 3.773941 4.072068 5.566390 4.932698 36 H 3.379802 2.959410 5.335495 4.154854 3.803472 37 H 4.573612 4.590054 4.289791 5.531349 5.540832 38 H 3.962456 2.850667 4.918419 5.012229 4.164726 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839270 2.167378 8.869552 3.400619 1.083205 42 H 3.336153 4.693466 7.096410 3.998028 5.204696 43 H 7.568395 8.282364 2.213758 8.915577 9.545275 44 H 5.408974 4.672095 8.125677 5.877827 5.187691 45 H 9.249607 9.498256 2.735426 10.614457 10.840274 46 H 7.331518 6.551541 2.673655 8.582545 7.912735 47 H 11.258277 11.134485 4.655109 12.620058 12.511600 48 H 9.762790 8.771991 4.633949 10.984686 10.096523 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756393 8.826559 0.000000 24 C 7.935981 2.536607 9.768551 0.000000 25 C 2.091641 7.702874 5.217586 8.164004 0.000000 26 C 9.019657 3.022338 11.072348 1.401398 9.329280 27 C 8.102227 3.766833 9.714421 1.400883 7.982253 28 C 10.096256 4.404155 12.175170 2.421992 10.203768 29 C 9.283224 4.948127 10.949261 2.422092 8.983943 30 C 10.214396 5.202875 12.118756 2.791739 10.046001 31 C 11.476870 6.616594 13.395761 4.229655 11.165131 32 H 4.769642 4.230353 4.839223 5.697246 5.924816 33 H 3.245562 3.817825 6.101950 4.694182 3.888760 34 H 2.642640 4.446231 5.187802 5.973815 4.134748 35 H 6.321469 4.870490 5.692962 4.864236 6.511045 36 H 5.984250 5.798385 4.301777 6.375707 6.461946 37 H 6.875027 4.677480 5.930370 5.330652 7.535833 38 H 3.770724 5.622565 5.056354 5.623920 3.250711 39 H 4.679917 7.217278 3.372181 7.354272 4.237060 40 H 4.581950 8.525233 2.163095 9.987343 5.830078 41 H 5.641214 9.388977 2.141594 9.781050 5.299117 42 H 1.081186 6.863242 4.882255 8.275344 3.152559 43 H 7.558674 1.079931 9.797257 2.941661 8.489011 44 H 3.136003 8.552047 5.751029 8.775868 1.080514 45 H 9.163873 2.726650 11.317426 2.162044 9.695380 46 H 7.457097 4.031382 8.803723 2.146765 7.220759 47 H 10.970528 5.067832 13.169757 3.406303 11.140367 48 H 9.612617 5.890392 11.101021 3.406752 9.088431 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152854 8.075669 7.531880 8.391885 33 H 5.793974 4.974056 6.893723 6.218462 7.075106 34 H 7.004479 6.441812 8.237041 7.763160 8.570206 35 H 6.184697 4.663344 7.125241 5.846757 6.979252 36 H 7.651412 6.350109 8.709229 7.585752 8.679471 37 H 6.461340 5.534586 7.555026 6.775368 7.690662 38 H 6.962709 5.268631 7.825768 6.358747 7.562020 39 H 8.745063 6.945764 9.631622 8.025408 9.311100 40 H 11.158250 10.231460 12.394076 11.563458 12.578622 41 H 11.162324 9.422287 12.094410 10.502063 11.793522 42 H 9.289271 8.602876 10.445450 9.838535 10.693853 43 H 2.915833 4.304332 4.246506 5.302460 5.276731 44 H 9.947873 8.450132 10.721563 9.342905 10.443884 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400807 3.328654 0.000000 34 H 9.948941 2.561721 1.782501 0.000000 35 H 8.227830 3.061641 4.270749 4.700125 0.000000 36 H 9.964092 2.502123 4.748385 4.521419 1.777446 37 H 9.003260 2.487971 4.909418 4.831386 1.774742 38 H 8.742588 4.038741 2.568720 3.507330 3.451260 39 H 10.468093 4.301951 4.513872 4.670641 3.444752 40 H 13.943660 4.520844 6.127502 4.696109 6.452378 41 H 12.943699 5.786637 6.577092 6.217061 5.483991 42 H 12.003004 4.678380 3.636201 2.534513 6.707317 43 H 6.618760 5.166375 4.632642 5.208069 5.933092 44 H 11.474933 6.864968 4.778419 5.186551 7.124941 45 H 4.587305 6.825599 5.997894 7.008170 6.640106 46 H 4.600529 5.593203 4.470918 5.942173 3.822981 47 H 2.674482 8.950905 7.788137 9.076914 8.139953 48 H 2.673190 8.068387 6.704377 8.303149 6.075092 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801582 0.000000 39 H 3.097208 4.633682 2.389004 0.000000 40 H 4.973707 6.199891 5.988071 4.955817 0.000000 41 H 4.461142 6.230689 4.723857 2.501634 4.297755 42 H 6.204785 6.991358 4.582096 5.345878 4.213205 43 H 6.842569 5.654551 6.600925 8.272237 9.366273 44 H 7.148839 8.296944 3.767694 4.597784 6.605418 45 H 7.951033 6.661107 7.482479 9.248828 11.197191 46 H 5.534223 4.945390 4.347666 5.924002 9.469612 47 H 9.689432 8.460520 8.859901 10.691175 13.301844 48 H 7.841345 7.199100 6.451496 8.004083 11.903511 41 42 43 44 45 41 H 0.000000 42 H 6.127466 0.000000 43 H 10.431394 7.514607 0.000000 44 H 5.501812 4.169017 9.341496 0.000000 45 H 11.600505 9.311769 2.266643 10.393280 0.000000 46 H 8.400480 8.025061 4.774354 7.656999 4.295509 47 H 13.147511 11.272937 4.702308 11.668673 2.461120 48 H 10.446416 10.258384 6.322359 9.332932 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909530016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 493. 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 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000682 -0.000003057 -0.000002030 2 9 0.000000495 -0.000002417 -0.000000100 3 9 -0.000000346 0.000001278 0.000000706 4 8 -0.000000439 0.000001456 0.000000622 5 7 -0.000000197 -0.000001179 0.000002908 6 7 0.000000189 -0.000000277 -0.000001452 7 7 -0.000000016 0.000000338 0.000003964 8 7 0.000000030 -0.000001169 0.000005419 9 7 -0.000000523 0.000002770 -0.000001210 10 6 0.000000092 0.000000003 0.000000333 11 6 0.000000213 -0.000000473 -0.000001506 12 6 0.000000248 -0.000001346 0.000001412 13 6 -0.000000143 0.000000376 0.000000380 14 6 -0.000000067 0.000000978 -0.000002744 15 6 0.000000314 -0.000001086 -0.000001687 16 6 0.000000260 -0.000000868 0.000000293 17 6 -0.000000476 0.000001948 0.000000693 18 6 0.000000347 -0.000000955 -0.000001709 19 6 0.000000024 -0.000000599 0.000000218 20 6 -0.000000546 0.000002244 0.000000807 21 6 0.000000233 -0.000001947 0.000004041 22 6 0.000000801 -0.000002866 -0.000002010 23 6 -0.000000183 0.000000991 0.000000637 24 6 0.000000177 -0.000000346 -0.000001632 25 6 -0.000000485 -0.000000160 0.000005325 26 6 0.000000352 -0.000001103 -0.000002114 27 6 -0.000000209 0.000001324 -0.000001114 28 6 0.000000153 -0.000000363 -0.000001956 29 6 -0.000000401 0.000002096 -0.000000948 30 6 -0.000000185 0.000001296 -0.000001419 31 6 -0.000000338 0.000002058 -0.000001339 32 1 0.000000435 -0.000001461 -0.000001900 33 1 0.000000196 -0.000001411 0.000001622 34 1 0.000000444 -0.000002614 0.000001054 35 1 -0.000000281 0.000002014 -0.000002390 36 1 -0.000000157 0.000001464 -0.000002685 37 1 0.000000104 0.000000665 -0.000004027 38 1 -0.000000421 0.000001543 0.000001914 39 1 -0.000000651 0.000002901 0.000000867 40 1 0.000000354 -0.000001595 0.000000161 41 1 -0.000000807 0.000003479 0.000001079 42 1 0.000000399 -0.000003142 0.000003500 43 1 0.000000971 -0.000003744 -0.000002119 44 1 -0.000000598 0.000001012 0.000006265 45 1 0.000000649 -0.000002417 -0.000002465 46 1 -0.000000362 0.000001966 -0.000000783 47 1 0.000000355 -0.000000996 -0.000002282 48 1 -0.000000686 0.000003389 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006265 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000037 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= 2.50D-11 DEPred=-3.73D-11 R=-6.71D-01 Trust test=-6.71D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00210 0.00266 0.00338 0.00459 0.00642 Eigenvalues --- 0.00894 0.00940 0.01309 0.01504 0.01531 Eigenvalues --- 0.01606 0.01845 0.01986 0.02080 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02311 0.02319 0.02490 Eigenvalues --- 0.02508 0.02810 0.02907 0.03034 0.04099 Eigenvalues --- 0.04886 0.05190 0.05317 0.05635 0.05701 Eigenvalues --- 0.05726 0.05850 0.06552 0.06800 0.07268 Eigenvalues --- 0.07776 0.08447 0.08828 0.09228 0.12310 Eigenvalues --- 0.14215 0.15091 0.15337 0.15956 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16038 0.16050 0.16101 0.16328 0.17277 Eigenvalues --- 0.17677 0.20375 0.20504 0.20956 0.22055 Eigenvalues --- 0.22482 0.22772 0.23084 0.23728 0.24096 Eigenvalues --- 0.24269 0.24470 0.24929 0.25011 0.25254 Eigenvalues --- 0.25559 0.25968 0.26702 0.26819 0.28118 Eigenvalues --- 0.28500 0.29229 0.29839 0.31109 0.31724 Eigenvalues --- 0.32635 0.33842 0.34124 0.34307 0.34568 Eigenvalues --- 0.34584 0.34655 0.34977 0.35078 0.35237 Eigenvalues --- 0.35458 0.35479 0.35547 0.35617 0.35696 Eigenvalues --- 0.35751 0.35897 0.35935 0.36271 0.36560 Eigenvalues --- 0.37079 0.39983 0.40724 0.42164 0.42712 Eigenvalues --- 0.42929 0.43541 0.44477 0.45980 0.46147 Eigenvalues --- 0.46618 0.46888 0.47298 0.47560 0.47718 Eigenvalues --- 0.48225 0.49396 0.50244 0.51050 0.52349 Eigenvalues --- 0.52918 0.53417 0.55376 0.56581 0.60660 Eigenvalues --- 0.63585 0.65753 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.13528351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09609919D-03 Quartic linear search produced a step of -0.77109. Iteration 1 RMS(Cart)= 0.00004172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07691 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A78 2.08709 0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 -0.00000 -0.00001 3.12665 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 -0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 0.00000 0.00000 3.02898 D9 0.01396 -0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 -0.00000 0.00000 0.00000 0.00000 1.05770 D12 3.12696 0.00000 0.00000 0.00000 0.00000 3.12696 D13 1.96669 0.00000 0.00000 0.00001 0.00001 1.96670 D14 -2.23903 0.00000 0.00000 0.00001 0.00001 -2.23902 D15 -0.16977 0.00000 0.00000 0.00001 0.00001 -0.16976 D16 -0.01977 0.00000 0.00000 -0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01910 D19 0.12976 -0.00000 -0.00000 -0.00001 -0.00001 0.12975 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00001 -0.00000 0.00000 -0.92971 D31 1.22382 0.00000 0.00001 -0.00000 0.00000 1.22383 D32 -3.00989 0.00000 0.00001 -0.00000 0.00000 -3.00988 D33 -2.99581 -0.00000 0.00000 -0.00000 0.00000 -2.99581 D34 -0.84227 -0.00000 0.00001 -0.00000 0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00001 -0.00000 0.00000 -2.96542 D38 -0.91594 0.00000 0.00001 -0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 -0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 -0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 0.00000 2.20573 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00001 -0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00001 -0.00000 0.00000 -2.25644 D66 0.88159 -0.00000 0.00000 -0.00000 0.00000 0.88160 D67 -0.17300 0.00000 0.00001 -0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 0.00000 2.96504 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00001 0.00000 0.00001 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00710 D89 -2.95748 0.00000 0.00006 0.00001 0.00007 -2.95741 D90 0.18417 0.00000 0.00006 0.00001 0.00007 0.18424 D91 0.19220 0.00000 0.00007 0.00001 0.00007 0.19228 D92 -2.94933 0.00000 0.00007 0.00001 0.00007 -2.94925 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00001 0.00000 0.00001 0.02097 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00001 0.00000 0.00001 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00001 3.12444 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.373760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549761 2.613165 2 9 0 -3.555806 -0.925760 1.739891 3 9 0 -6.938355 -0.987078 -1.492546 4 8 0 -0.783353 0.307698 -1.220975 5 7 0 -2.204882 2.004747 0.785039 6 7 0 1.569472 -1.036507 0.238552 7 7 0 -1.995503 2.742853 -0.324627 8 7 0 -3.831052 3.466084 0.764866 9 7 0 8.697601 0.778805 -1.731831 10 6 0 -1.506804 -0.179106 -0.116115 11 6 0 -0.867425 -1.537319 0.291556 12 6 0 -1.388669 0.834274 1.047744 13 6 0 -2.976217 -0.397403 -0.489823 14 6 0 -0.783729 -2.490959 -0.902928 15 6 0 0.499032 -1.348831 0.899836 16 6 0 -3.934696 -0.765124 0.452721 17 6 0 -3.419993 -0.236731 -1.803083 18 6 0 2.669532 -0.932278 1.066364 19 6 0 -5.270006 -0.969415 0.152035 20 6 0 -4.751633 -0.432654 -2.158576 21 6 0 -3.307930 2.438381 1.413177 22 6 0 2.416823 -1.173156 2.389466 23 6 0 -5.651479 -0.795737 -1.169772 24 6 0 3.974362 -0.574135 0.479070 25 6 0 -2.994493 3.608082 -0.292260 26 6 0 5.158480 -0.666182 1.222916 27 6 0 4.034965 -0.132527 -0.849005 28 6 0 6.375840 -0.317066 0.660340 29 6 0 5.247849 0.217599 -1.423012 30 6 0 6.421631 0.126975 -0.666847 31 6 0 7.682348 0.488016 -1.256630 32 1 0 -1.519062 -1.968846 1.058459 33 1 0 -0.344496 1.144793 1.133284 34 1 0 -1.720152 0.407381 1.994157 35 1 0 -0.125942 -2.073323 -1.665866 36 1 0 -1.773979 -2.651250 -1.335276 37 1 0 -0.383426 -3.454998 -0.582174 38 1 0 -1.027226 1.242310 -1.341125 39 1 0 -2.694799 0.040856 -2.558930 40 1 0 -5.980315 -1.250618 0.919231 41 1 0 -5.092958 -0.308946 -3.179128 42 1 0 -3.676123 1.985255 2.323163 43 1 0 3.096203 -1.142888 3.228380 44 1 0 -3.115920 4.364868 -1.053864 45 1 0 5.135645 -1.024189 2.246357 46 1 0 3.118245 -0.065379 -1.422727 47 1 0 7.289921 -0.391507 1.238423 48 1 0 5.291592 0.561512 -2.450293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741553 4.679107 0.000000 4 O 4.530788 4.239651 6.295574 0.000000 5 N 4.975750 3.365206 6.045178 2.987443 0.000000 6 N 2.561234 5.341793 8.682295 3.077806 4.877870 7 N 5.885710 4.489487 6.301444 2.864041 1.349073 8 N 7.045475 4.507186 5.880636 4.817410 2.186399 9 N 9.345097 12.849294 15.737176 9.506387 11.256185 10 C 3.802523 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114333 6.351533 2.387238 3.818186 12 C 3.569933 2.876330 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137481 6.363076 2.816671 5.008022 15 C 1.744472 4.162498 7.821066 2.981013 4.309387 16 C 5.225809 1.351358 3.585428 3.726013 3.282511 17 C 6.219883 3.611906 3.610861 2.754474 3.633056 18 C 2.534954 6.261670 9.942962 4.323410 5.697821 19 C 6.537325 2.337022 2.342722 4.862739 4.317559 20 C 7.374198 4.107457 2.352176 4.144209 4.592574 21 C 5.820735 3.389046 5.775550 4.225170 1.341384 22 C 1.715217 6.012940 10.130350 5.046716 5.833816 23 C 7.481093 3.588159 1.340464 4.991878 4.852116 24 C 3.980967 7.643084 11.097080 5.128706 6.702783 25 C 7.009255 5.000044 6.173348 4.079729 2.086802 26 C 4.698244 8.733466 12.402021 6.498186 7.845043 27 C 4.972979 8.059243 11.025342 4.852664 6.795126 28 C 6.073532 10.008673 13.503763 7.428575 8.890172 29 C 6.290367 9.424201 12.245801 6.035257 7.975750 30 C 6.755826 10.317455 13.431757 7.228520 8.947107 31 C 8.189492 11.716398 14.696819 8.467696 10.209123 32 H 2.789255 2.387614 6.069615 3.304503 4.041602 33 H 3.266073 3.868808 7.410724 2.536899 2.078901 34 H 3.218260 2.282880 6.428938 3.350314 2.061191 35 H 4.400731 4.967902 6.900648 2.509857 5.192262 36 H 4.818383 3.950806 5.428166 3.122463 5.134172 37 H 3.891538 4.674722 7.063037 3.837432 5.915724 38 H 5.159537 4.537279 6.319378 0.973350 2.547304 39 H 6.419172 4.489492 4.494618 2.348394 3.908838 40 H 6.954874 2.580167 2.608440 5.832431 4.986913 41 H 8.326441 5.190380 2.590350 4.773606 5.422987 42 H 5.678569 2.971311 5.834085 4.872703 2.128557 43 H 2.451323 6.819968 11.090706 6.078809 6.631668 44 H 7.964981 5.999110 6.591417 4.682887 3.127576 45 H 4.423838 8.706751 12.639709 6.987907 8.074233 46 H 4.905130 7.435412 10.098990 3.924583 6.123343 47 H 6.774303 10.870450 14.500232 8.468487 9.803003 48 H 7.116542 9.901821 12.364748 6.203272 8.291406 6 7 8 9 10 6 N 0.000000 7 N 5.225876 0.000000 8 N 7.050956 2.253730 0.000000 9 N 7.614985 10.962672 13.054582 0.000000 10 C 3.213160 2.969873 4.411991 10.375838 0.000000 11 C 2.488390 4.469017 5.834479 10.047300 1.555552 12 C 3.592382 2.427822 3.601622 10.462406 1.547728 13 C 4.647824 3.293978 4.151086 11.798477 1.531824 14 C 2.992651 5.403297 6.895946 10.063500 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515014 4.082969 4.243971 12.912432 2.561572 17 C 5.450016 3.618414 4.524839 12.160283 2.551367 18 C 1.380676 6.099508 7.854558 6.862603 4.405372 19 C 6.840354 4.972977 4.703168 14.202086 3.854631 20 C 6.787284 4.587316 4.959248 13.510427 3.842506 21 C 6.102757 2.198893 1.322927 12.521104 3.526192 22 C 2.315838 6.493847 7.949705 7.761663 4.760349 23 C 7.360943 5.157717 5.021941 14.446148 4.320736 24 C 2.460718 6.876600 8.793721 5.387719 5.527520 25 C 6.533279 1.321987 1.355548 12.115372 4.072719 26 C 3.739932 8.074397 9.904399 4.831552 6.815883 27 C 2.842291 6.701443 8.799364 4.832192 5.590215 28 C 4.878184 8.967311 10.885945 3.509130 7.921995 29 C 4.226587 7.749162 9.887664 3.508719 6.891349 30 C 5.071182 8.820889 10.877360 2.595980 7.953431 31 C 6.475106 9.980667 12.062906 1.158064 9.283660 32 H 3.328745 4.933561 5.913540 10.941458 2.140781 33 H 3.036756 2.721236 4.204783 9.492225 2.159784 34 H 3.998573 3.302576 3.914424 11.070254 2.200621 35 H 2.752495 5.337578 7.093753 9.273289 2.810083 36 H 4.032740 5.492434 6.787040 11.026174 2.769338 37 H 3.215042 6.409249 7.848695 10.085229 3.494375 38 H 3.798846 2.054862 4.152325 9.743703 1.936768 39 H 5.212545 3.575180 4.906208 11.446198 2.725264 40 H 7.583432 5.776999 5.185598 15.052837 4.715123 41 H 7.523155 5.201527 5.603423 13.908896 4.717988 42 H 6.402570 3.226334 2.155260 13.076985 3.916692 43 H 3.358764 7.324501 8.677464 7.724782 5.770806 44 H 7.266229 2.101917 2.151048 12.364415 4.910838 45 H 4.092557 8.464859 10.137013 5.635982 7.100533 46 H 2.470149 5.936532 8.096266 5.651319 4.807416 47 H 5.842885 9.924033 11.780547 3.489069 8.902935 48 H 4.861865 7.898003 10.099327 3.487736 7.226000 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839907 4.494282 17 C 3.548894 3.660675 1.395495 3.583534 4.888895 18 C 3.671030 4.426064 5.880670 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853321 5.829662 20 C 4.723399 4.816132 2.436818 4.643009 6.145140 21 C 4.797946 2.527898 3.431197 6.002860 5.394392 22 C 3.914093 4.506857 6.162546 4.777027 2.434704 23 C 5.056935 5.074038 2.788912 5.161393 6.512908 24 C 4.940221 5.573966 7.020009 5.312585 3.585403 25 C 5.598250 3.473945 4.010396 6.516034 6.180356 26 C 6.159370 6.719168 8.317392 6.569541 4.720259 27 C 5.225682 5.826505 7.025371 5.365158 4.128034 28 C 7.354584 7.858961 9.422860 7.643889 5.971497 29 C 6.589086 7.108325 8.299658 6.632247 5.513673 30 C 7.537821 8.027507 9.414130 7.669844 6.301561 31 C 8.921742 9.365542 10.722731 8.981862 7.721682 32 H 1.094982 2.806172 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642763 34 H 2.721736 1.089870 2.897504 4.203613 3.034238 35 H 2.160695 4.172803 3.509395 1.090494 2.738304 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722319 38 H 3.227619 2.450271 2.685505 3.766777 3.750385 39 H 3.735667 3.917089 2.133652 3.578355 4.908650 40 H 5.159246 5.044453 3.426079 5.644752 6.480120 41 H 5.604434 5.735430 3.423563 5.339637 6.999261 42 H 4.942138 2.860751 3.752308 6.229775 5.529368 43 H 4.948824 5.364552 7.159264 5.825708 3.494257 44 H 6.457685 4.457045 4.797591 7.243222 7.037839 45 H 6.334146 6.888921 8.583813 6.863555 4.839080 46 H 4.581587 5.217746 6.174383 4.623746 3.728515 47 H 8.291666 8.766802 10.410593 8.612601 6.866388 48 H 7.060900 7.545630 8.551001 6.972907 6.151536 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767557 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402610 4.184867 6.871076 4.129563 4.804638 22 C 6.652763 7.247260 1.368387 8.008429 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911407 7.745873 1.475047 9.258592 9.117027 25 C 4.534744 4.152857 7.385249 5.131163 4.785209 26 C 9.126272 9.106663 2.508023 10.487710 10.473747 27 C 8.100010 7.516484 2.484482 9.396007 8.888721 28 C 10.322355 10.101152 3.778897 11.675173 11.479561 29 C 9.423547 8.688058 3.763899 10.701170 10.047563 30 C 10.454797 9.913671 4.266648 11.771448 11.286286 31 C 11.808808 11.139383 5.704548 13.109992 12.500601 32 H 2.766072 3.847361 4.314956 3.986232 4.812350 33 H 4.123164 4.470966 3.661020 5.449162 5.722546 34 H 2.941937 4.209913 4.682394 4.229709 5.209676 35 H 4.550429 3.773947 4.072068 5.566397 4.932705 36 H 3.379808 2.959411 5.335496 4.154861 3.803474 37 H 4.573615 4.590055 4.289795 5.531352 5.540833 38 H 3.962456 2.850667 4.918421 5.012228 4.164725 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336165 4.693477 7.096399 3.998041 5.204708 43 H 7.568390 8.282364 2.213757 8.915573 9.545274 44 H 5.408975 4.672098 8.125674 5.877827 5.187694 45 H 9.249613 9.498263 2.735424 10.614460 10.840278 46 H 7.331502 6.551534 2.673655 8.582535 7.912733 47 H 11.258283 11.134495 4.655108 12.620062 12.511607 48 H 9.762778 8.771989 4.633949 10.984679 10.096525 21 22 23 24 25 21 C 0.000000 22 C 6.838797 0.000000 23 C 4.756403 8.826557 0.000000 24 C 7.935968 2.536606 9.768552 0.000000 25 C 2.091640 7.702872 5.217588 8.163996 0.000000 26 C 9.019680 3.022342 11.072351 1.401398 9.329312 27 C 8.102170 3.766828 9.714419 1.400883 7.982193 28 C 10.096270 4.404156 12.175173 2.421991 10.203792 29 C 9.283168 4.948121 10.949262 2.422092 8.983884 30 C 10.214375 5.202872 12.118758 2.791739 10.045984 31 C 11.476847 6.616590 13.395764 4.229655 11.165113 32 H 4.769646 4.230353 4.839222 5.697246 5.924817 33 H 3.245559 3.817822 6.101950 4.694171 3.888760 34 H 2.642639 4.446226 5.187800 5.973805 4.134747 35 H 6.321474 4.870490 5.692969 4.864238 6.511048 36 H 5.984258 5.798386 4.301782 6.375710 6.461948 37 H 6.875032 4.677482 5.930373 5.330659 7.535835 38 H 3.770726 5.622568 5.056354 5.623919 3.250712 39 H 4.679924 7.217280 3.372181 7.354276 4.237064 40 H 4.581958 8.525228 2.163095 9.987340 5.830078 41 H 5.641223 9.388978 2.141594 9.781055 5.299120 42 H 1.081186 6.863231 4.882268 8.275329 3.152559 43 H 7.558662 1.079931 9.797255 2.941658 8.489005 44 H 3.136003 8.552046 5.751030 8.775861 1.080514 45 H 9.163927 2.726659 11.317428 2.162043 9.695445 46 H 7.457003 4.031374 8.803719 2.146765 7.220653 47 H 10.970563 5.067836 13.169762 3.406303 11.140416 48 H 9.612534 5.890385 11.101020 3.406751 9.088338 26 27 28 29 30 26 C 0.000000 27 C 2.416595 0.000000 28 C 1.385763 2.791393 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805406 6.152861 8.075664 7.531887 8.391885 33 H 5.793998 4.974002 6.893738 6.218413 7.075089 34 H 7.004494 6.441774 8.237049 7.763124 8.570192 35 H 6.184677 4.663379 7.125226 5.846788 6.979259 36 H 7.651394 6.350138 8.709216 7.585780 8.679478 37 H 6.461313 5.534635 7.555007 6.775413 7.690675 38 H 6.962731 5.268600 7.825785 6.358719 7.562017 39 H 8.745071 6.945764 9.631631 8.025410 9.311106 40 H 11.158250 10.231453 12.394076 11.563452 12.578619 41 H 11.162330 9.422292 12.094417 10.502070 11.793530 42 H 9.289288 8.602821 10.445460 9.838481 10.693830 43 H 2.915840 4.304320 4.246508 5.302448 5.276724 44 H 9.947909 8.450071 10.721592 9.342844 10.443869 45 H 1.084491 3.404089 2.133906 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400789 3.328656 0.000000 34 H 9.948926 2.561722 1.782501 0.000000 35 H 8.227838 3.061641 4.270747 4.700124 0.000000 36 H 9.964100 2.502124 4.748384 4.521420 1.777446 37 H 9.003274 2.487970 4.909418 4.831386 1.774742 38 H 8.742584 4.038741 2.568721 3.507329 3.451260 39 H 10.468100 4.301949 4.513872 4.670640 3.444756 40 H 13.943657 4.520843 6.127501 4.696106 6.452384 41 H 12.943708 5.786635 6.577093 6.217059 5.483998 42 H 12.002979 4.678386 3.636197 2.534512 6.707324 43 H 6.618753 5.166376 4.632637 5.208063 5.933092 44 H 11.474915 6.864969 4.778420 5.186551 7.124944 45 H 4.587306 6.825584 5.997947 7.008206 6.640066 46 H 4.600529 5.593218 4.470825 5.942111 3.823049 47 H 2.674481 8.950897 7.788170 9.076936 8.139927 48 H 2.673190 8.068398 6.704306 8.303098 6.075142 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801582 0.000000 39 H 3.097205 4.633682 2.389004 0.000000 40 H 4.973715 6.199894 5.988070 4.955817 0.000000 41 H 4.461144 6.230690 4.723857 2.501634 4.297755 42 H 6.204797 6.991365 4.582098 5.345887 4.213217 43 H 6.842572 5.654556 6.600926 8.272238 9.366267 44 H 7.148840 8.296946 3.767695 4.597787 6.605418 45 H 7.950995 6.661048 7.482515 9.248836 11.197192 46 H 5.534278 4.945477 4.347602 5.923996 9.469601 47 H 9.689408 8.460484 8.859930 10.691186 13.301846 48 H 7.841389 7.199169 6.451449 8.004082 11.903503 41 42 43 44 45 41 H 0.000000 42 H 6.127478 0.000000 43 H 10.431394 7.514592 0.000000 44 H 5.501815 4.169017 9.341492 0.000000 45 H 11.600508 9.311816 2.266668 10.393350 0.000000 46 H 8.400484 8.024975 4.774339 7.656890 4.295509 47 H 13.147519 11.272966 4.702315 11.668728 2.461122 48 H 10.446424 10.258305 6.322344 9.332834 4.959565 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911521319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000790 -0.000003105 -0.000001964 2 9 0.000000525 -0.000002417 -0.000000090 3 9 -0.000000312 0.000001278 0.000000720 4 8 -0.000000326 0.000001405 0.000000696 5 7 0.000000018 -0.000001099 0.000003102 6 7 0.000000161 -0.000000088 -0.000001594 7 7 -0.000000260 0.000000247 0.000003946 8 7 -0.000000103 -0.000001281 0.000005314 9 7 -0.000000468 0.000002750 -0.000001242 10 6 -0.000000010 0.000000011 0.000000285 11 6 0.000000185 -0.000000514 -0.000001576 12 6 0.000000165 -0.000001393 0.000001495 13 6 -0.000000069 0.000000363 0.000000385 14 6 -0.000000071 0.000001050 -0.000002730 15 6 0.000000297 -0.000001097 -0.000001647 16 6 0.000000153 -0.000000889 0.000000215 17 6 -0.000000465 0.000001929 0.000000696 18 6 0.000000366 -0.000001055 -0.000001737 19 6 0.000000106 -0.000000608 0.000000307 20 6 -0.000000544 0.000002260 0.000000832 21 6 0.000000187 -0.000002044 0.000004043 22 6 0.000000756 -0.000002897 -0.000001988 23 6 -0.000000235 0.000000988 0.000000584 24 6 0.000000158 -0.000000326 -0.000001652 25 6 -0.000000292 0.000000126 0.000005287 26 6 0.000000320 -0.000001047 -0.000002000 27 6 -0.000000233 0.000001187 -0.000001101 28 6 0.000000223 -0.000000366 -0.000001929 29 6 -0.000000381 0.000002128 -0.000001014 30 6 -0.000000164 0.000001279 -0.000001450 31 6 -0.000000417 0.000002095 -0.000001278 32 1 0.000000428 -0.000001439 -0.000001909 33 1 0.000000203 -0.000001420 0.000001588 34 1 0.000000496 -0.000002586 0.000001066 35 1 -0.000000283 0.000002007 -0.000002399 36 1 -0.000000146 0.000001477 -0.000002670 37 1 0.000000107 0.000000668 -0.000004009 38 1 -0.000000436 0.000001538 0.000001891 39 1 -0.000000686 0.000002891 0.000000858 40 1 0.000000331 -0.000001596 0.000000139 41 1 -0.000000806 0.000003479 0.000001070 42 1 0.000000450 -0.000003137 0.000003493 43 1 0.000000930 -0.000003762 -0.000002111 44 1 -0.000000601 0.000001026 0.000006244 45 1 0.000000656 -0.000002345 -0.000002501 46 1 -0.000000369 0.000001946 -0.000000790 47 1 0.000000353 -0.000000969 -0.000002276 48 1 -0.000000684 0.000003349 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000028 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= 1.27D-11 DEPred=-1.37D-12 R=-9.27D+00 Trust test=-9.27D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00210 0.00266 0.00338 0.00459 0.00642 Eigenvalues --- 0.00894 0.00940 0.01309 0.01504 0.01531 Eigenvalues --- 0.01606 0.01845 0.01986 0.02080 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02311 0.02319 0.02490 Eigenvalues --- 0.02508 0.02810 0.02907 0.03034 0.04099 Eigenvalues --- 0.04886 0.05190 0.05317 0.05635 0.05701 Eigenvalues --- 0.05726 0.05850 0.06552 0.06800 0.07268 Eigenvalues --- 0.07776 0.08447 0.08828 0.09228 0.12310 Eigenvalues --- 0.14215 0.15091 0.15337 0.15956 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16038 0.16050 0.16101 0.16328 0.17277 Eigenvalues --- 0.17677 0.20375 0.20504 0.20956 0.22055 Eigenvalues --- 0.22482 0.22772 0.23084 0.23728 0.24096 Eigenvalues --- 0.24269 0.24471 0.24929 0.25011 0.25254 Eigenvalues --- 0.25559 0.25968 0.26702 0.26819 0.28118 Eigenvalues --- 0.28500 0.29229 0.29839 0.31109 0.31724 Eigenvalues --- 0.32635 0.33842 0.34124 0.34307 0.34568 Eigenvalues --- 0.34584 0.34655 0.34977 0.35078 0.35237 Eigenvalues --- 0.35458 0.35479 0.35547 0.35617 0.35696 Eigenvalues --- 0.35751 0.35897 0.35935 0.36271 0.36560 Eigenvalues --- 0.37079 0.39983 0.40724 0.42164 0.42712 Eigenvalues --- 0.42929 0.43541 0.44477 0.45980 0.46147 Eigenvalues --- 0.46618 0.46888 0.47298 0.47560 0.47718 Eigenvalues --- 0.48225 0.49396 0.50244 0.51050 0.52349 Eigenvalues --- 0.52918 0.53417 0.55376 0.56581 0.60660 Eigenvalues --- 0.63585 0.65753 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.11672075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09609920D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07691 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12665 0.00000 0.00000 0.00001 0.00001 3.12666 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 0.00000 -0.00001 -0.00001 1.96669 D14 -2.23902 -0.00000 0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16976 -0.00000 0.00000 -0.00001 -0.00001 -0.16977 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12975 -0.00000 0.00000 0.00000 0.00000 0.12976 D20 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00731 D29 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25644 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00001 -0.00001 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95741 -0.00000 0.00000 -0.00008 -0.00008 -2.95749 D90 0.18424 -0.00000 0.00000 -0.00008 -0.00008 0.18416 D91 0.19228 -0.00000 0.00000 -0.00009 -0.00009 0.19219 D92 -2.94925 -0.00000 0.00000 -0.00009 -0.00009 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02097 -0.00000 0.00000 -0.00001 -0.00001 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00001 -0.00001 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12444 0.00000 0.00000 0.00001 0.00001 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.317883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549771 2.613158 2 9 0 -3.555809 -0.925780 1.739882 3 9 0 -6.938349 -0.987071 -1.492564 4 8 0 -0.783351 0.307719 -1.220962 5 7 0 -2.204891 2.004745 0.785064 6 7 0 1.569474 -1.036502 0.238549 7 7 0 -1.995508 2.742863 -0.324592 8 7 0 -3.831072 3.466070 0.764892 9 7 0 8.697607 0.778779 -1.731845 10 6 0 -1.506805 -0.179098 -0.116109 11 6 0 -0.867423 -1.537313 0.291550 12 6 0 -1.388676 0.834271 1.047760 13 6 0 -2.976216 -0.397395 -0.489824 14 6 0 -0.783725 -2.490942 -0.902943 15 6 0 0.499034 -1.348829 0.899831 16 6 0 -3.934696 -0.765130 0.452713 17 6 0 -3.419990 -0.236709 -1.803083 18 6 0 2.669534 -0.932279 1.066361 19 6 0 -5.270005 -0.969422 0.152021 20 6 0 -4.751628 -0.432633 -2.158582 21 6 0 -3.307949 2.438364 1.413197 22 6 0 2.416825 -1.173167 2.389461 23 6 0 -5.651475 -0.795730 -1.169784 24 6 0 3.974365 -0.574138 0.479066 25 6 0 -2.994503 3.608087 -0.292224 26 6 0 5.158473 -0.666097 1.222941 27 6 0 4.034981 -0.132623 -0.849039 28 6 0 6.375833 -0.316988 0.660362 29 6 0 5.247865 0.217497 -1.423050 30 6 0 6.421636 0.126959 -0.666857 31 6 0 7.682353 0.487996 -1.256642 32 1 0 -1.519059 -1.968848 1.058449 33 1 0 -0.344505 1.144792 1.133306 34 1 0 -1.720161 0.407368 1.994168 35 1 0 -0.125940 -2.073298 -1.665878 36 1 0 -1.773975 -2.651231 -1.335292 37 1 0 -0.383420 -3.454982 -0.582199 38 1 0 -1.027226 1.242332 -1.341103 39 1 0 -2.694794 0.040889 -2.558925 40 1 0 -5.980315 -1.250636 0.919212 41 1 0 -5.092950 -0.308914 -3.179134 42 1 0 -3.676147 1.985225 2.323174 43 1 0 3.096206 -1.142911 3.228376 44 1 0 -3.115928 4.364881 -1.053821 45 1 0 5.135630 -1.024024 2.246408 46 1 0 3.118269 -0.065541 -1.422782 47 1 0 7.289905 -0.391359 1.238468 48 1 0 5.291616 0.561337 -2.450354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530783 4.239651 6.295574 0.000000 5 N 4.975751 3.365209 6.045178 2.987443 0.000000 6 N 2.561234 5.341796 8.682295 3.077805 4.877877 7 N 5.885708 4.489492 6.301448 2.864041 1.349073 8 N 7.045478 4.507186 5.880625 4.817406 2.186399 9 N 9.345100 12.849304 15.737173 9.506390 11.256211 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387237 3.818186 12 C 3.569933 2.876331 6.369412 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826757 14 C 3.953123 4.137476 6.363071 2.816671 5.008021 15 C 1.744472 4.162500 7.821067 2.981010 4.309389 16 C 5.225813 1.351358 3.585428 3.726013 3.282512 17 C 6.219884 3.611906 3.610861 2.754475 3.633054 18 C 2.534955 6.261675 9.942963 4.323408 5.697830 19 C 6.537329 2.337022 2.342722 4.862739 4.317560 20 C 7.374200 4.107457 2.352176 4.144210 4.592573 21 C 5.820739 3.389045 5.775540 4.225167 1.341384 22 C 1.715217 6.012945 10.130352 5.046712 5.833822 23 C 7.481096 3.588159 1.340464 4.991879 4.852116 24 C 3.980968 7.643090 11.097080 5.128706 6.702797 25 C 7.009255 5.000047 6.173348 4.079727 2.086802 26 C 4.698244 8.733463 12.402020 6.498172 7.845015 27 C 4.972983 8.059262 11.025343 4.852685 6.795193 28 C 6.073532 10.008672 13.503761 7.428563 8.890153 29 C 6.290370 9.424218 12.245801 6.035275 7.975813 30 C 6.755829 10.317463 13.431755 7.228522 8.947129 31 C 8.189495 11.716408 14.696817 8.467698 10.209148 32 H 2.789256 2.387612 6.069617 3.304503 4.041602 33 H 3.266070 3.868809 7.410724 2.536899 2.078901 34 H 3.218263 2.282881 6.428938 3.350314 2.061191 35 H 4.400731 4.967897 6.900641 2.509856 5.192262 36 H 4.818383 3.950799 5.428160 3.122466 5.134171 37 H 3.891540 4.674717 7.063034 3.837432 5.915724 38 H 5.159533 4.537280 6.319380 0.973350 2.547304 39 H 6.419172 4.489492 4.494617 2.348396 3.908836 40 H 6.954879 2.580167 2.608440 5.832431 4.986915 41 H 8.326443 5.190380 2.590350 4.773607 5.422985 42 H 5.678576 2.971306 5.834069 4.872699 2.128557 43 H 2.451321 6.819975 11.090710 6.078807 6.631677 44 H 7.964980 5.999114 6.591418 4.682885 3.127576 45 H 4.423837 8.706741 12.639709 6.987885 8.074170 46 H 4.905135 7.435441 10.098993 3.924626 6.123456 47 H 6.774301 10.870443 14.500228 8.468468 9.802961 48 H 7.116546 9.901845 12.364748 6.203302 8.291501 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962696 13.054616 0.000000 10 C 3.213162 2.969874 4.411987 10.375844 0.000000 11 C 2.488390 4.469017 5.834476 10.047299 1.555552 12 C 3.592390 2.427822 3.601621 10.462427 1.547728 13 C 4.647825 3.293981 4.151078 11.798480 1.531824 14 C 2.992648 5.403298 6.895940 10.063489 2.546875 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515015 4.082973 4.243966 12.912437 2.561572 17 C 5.450016 3.618416 4.524827 12.160281 2.551368 18 C 1.380676 6.099512 7.854568 6.862604 4.405375 19 C 6.840354 4.972982 4.703161 14.202089 3.854631 20 C 6.787283 4.587318 4.959235 13.510423 3.842506 21 C 6.102765 2.198893 1.322927 12.521137 3.526188 22 C 2.315838 6.493849 7.949714 7.761667 4.760350 23 C 7.360942 5.157721 5.021930 14.446146 4.320736 24 C 2.460718 6.876609 8.793738 5.387720 5.527523 25 C 6.533284 1.321987 1.355548 12.115400 4.072718 26 C 3.739939 8.074361 9.904369 4.831552 6.815875 27 C 2.842283 6.701512 8.799440 4.832192 5.590236 28 C 4.878188 8.967284 10.885925 3.509130 7.921989 29 C 4.226581 7.749228 9.887740 3.508719 6.891367 30 C 5.071181 8.820908 10.877388 2.595980 7.953437 31 C 6.475105 9.980689 12.062938 1.158064 9.283666 32 H 3.328745 4.933562 5.913536 10.941456 2.140781 33 H 3.036766 2.721234 4.204784 9.492251 2.159784 34 H 3.998582 3.302576 3.914425 11.070276 2.200621 35 H 2.752492 5.337578 7.093747 9.273277 2.810083 36 H 4.032738 5.492435 6.787031 11.026162 2.769337 37 H 3.215038 6.409250 7.848689 10.085210 3.494374 38 H 3.798846 2.054862 4.152322 9.743712 1.936768 39 H 5.212544 3.575180 4.906195 11.446194 2.725264 40 H 7.583434 5.777004 5.185593 15.052841 4.715123 41 H 7.523153 5.201528 5.603408 13.908889 4.717988 42 H 6.402580 3.226334 2.155260 13.077021 3.916688 43 H 3.358764 7.324506 8.677479 7.724790 5.770808 44 H 7.266233 2.101917 2.151048 12.364443 4.910837 45 H 4.092570 8.464787 10.136941 5.635981 7.100516 46 H 2.470133 5.936656 8.096390 5.651319 4.807452 47 H 5.842891 9.923981 11.780499 3.489070 8.902922 48 H 4.861855 7.898108 10.099441 3.487736 7.226027 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839903 4.494283 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426073 5.880672 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853316 5.829663 20 C 4.723400 4.816131 2.436818 4.643007 6.145140 21 C 4.797944 2.527897 3.431190 6.002855 5.394395 22 C 3.914093 4.506863 6.162548 4.777026 2.434704 23 C 5.056935 5.074038 2.788912 5.161389 6.512909 24 C 4.940221 5.573979 7.020011 5.312580 3.585403 25 C 5.598250 3.473945 4.010394 6.516031 6.180357 26 C 6.159377 6.719148 8.317387 6.569563 4.720264 27 C 5.225673 5.826559 7.025384 5.365119 4.128029 28 C 7.354589 7.858949 9.422856 7.643904 5.971500 29 C 6.589079 7.108374 8.299669 6.632211 5.513669 30 C 7.537820 8.027526 9.414133 7.669835 6.301561 31 C 8.921740 9.365562 10.722734 8.981851 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642767 34 H 2.721737 1.089870 2.897504 4.203613 3.034243 35 H 2.160695 4.172804 3.509391 1.090494 2.738304 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009983 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735668 3.917088 2.133652 3.578356 4.908650 40 H 5.159245 5.044454 3.426079 5.644746 6.480122 41 H 5.604435 5.735430 3.423563 5.339636 6.999261 42 H 4.942135 2.860751 3.752298 6.229768 5.529372 43 H 4.948824 5.364560 7.159267 5.825706 3.494256 44 H 6.457684 4.457045 4.797591 7.243220 7.037839 45 H 6.334160 6.888874 8.583803 6.863602 4.839090 46 H 4.581571 5.217835 6.174406 4.623674 3.728506 47 H 8.291674 8.766773 10.410584 8.612629 6.866393 48 H 7.060888 7.545701 8.551017 6.972851 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402604 4.184857 6.871087 4.129556 4.804626 22 C 6.652767 7.247261 1.368387 8.008433 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745873 1.475047 9.258595 9.117026 25 C 4.534746 4.152853 7.385255 5.131164 4.785206 26 C 9.126269 9.106657 2.508024 10.487708 10.473743 27 C 8.100023 7.516490 2.484482 9.396016 8.888723 28 C 10.322353 10.101146 3.778898 11.675171 11.479556 29 C 9.423559 8.688062 3.763899 10.701178 10.047563 30 C 10.454801 9.913670 4.266649 11.771451 11.286284 31 C 11.808813 11.139381 5.704549 13.109995 12.500597 32 H 2.766072 3.847363 4.314957 3.986233 4.812353 33 H 4.123165 4.470966 3.661030 5.449162 5.722546 34 H 2.941938 4.209913 4.682404 4.229709 5.209676 35 H 4.550424 3.773943 4.072066 5.566391 4.932700 36 H 3.379801 2.959410 5.335495 4.154854 3.803472 37 H 4.573611 4.590054 4.289791 5.531347 5.540832 38 H 3.962457 2.850668 4.918420 5.012230 4.164726 39 H 3.355144 1.083635 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336154 4.693464 7.096413 3.998028 5.204694 43 H 7.568395 8.282366 2.213758 8.915578 9.545276 44 H 5.408977 4.672095 8.125679 5.877830 5.187692 45 H 9.249605 9.498256 2.735427 10.614456 10.840274 46 H 7.331523 6.551546 2.673655 8.582549 7.912739 47 H 11.258276 11.134486 4.655109 12.620057 12.511601 48 H 9.762795 8.771996 4.633949 10.984690 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838808 0.000000 23 C 4.756393 8.826560 0.000000 24 C 7.935986 2.536607 9.768552 0.000000 25 C 2.091641 7.702876 5.217587 8.164007 0.000000 26 C 9.019655 3.022337 11.072349 1.401398 9.329275 27 C 8.102241 3.766835 9.714423 1.400883 7.982268 28 C 10.096255 4.404154 12.175170 2.421992 10.203765 29 C 9.283237 4.948128 10.949264 2.422092 8.983957 30 C 10.214403 5.202876 12.118758 2.791740 10.046007 31 C 11.476877 6.616594 13.395763 4.229656 11.165138 32 H 4.769643 4.230354 4.839224 5.697246 5.924817 33 H 3.245561 3.817827 6.101950 4.694187 3.888759 34 H 2.642639 4.446235 5.187800 5.973820 4.134748 35 H 6.321469 4.870489 5.692963 4.864233 6.511045 36 H 5.984250 5.798385 4.301777 6.375706 6.461946 37 H 6.875028 4.677480 5.930370 5.330651 7.535834 38 H 3.770724 5.622565 5.056355 5.623922 3.250711 39 H 4.679914 7.217279 3.372181 7.354274 4.237058 40 H 4.581952 8.525234 2.163095 9.987344 5.830081 41 H 5.641211 9.388978 2.141594 9.781052 5.299115 42 H 1.081186 6.863246 4.882253 8.275349 3.152559 43 H 7.558678 1.079931 9.797258 2.941661 8.489013 44 H 3.136003 8.552048 5.751030 8.775871 1.080514 45 H 9.163864 2.726648 11.317426 2.162044 9.695369 46 H 7.457117 4.031384 8.803726 2.146765 7.220782 47 H 10.970522 5.067831 13.169757 3.406303 11.140360 48 H 9.612636 5.890394 11.101024 3.406751 9.088453 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400249 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391884 33 H 5.793972 4.974070 6.893723 6.218475 7.075113 34 H 7.004479 6.441823 8.237042 7.763171 8.570212 35 H 6.184699 4.663336 7.125242 5.846749 6.979249 36 H 7.651414 6.350102 8.709231 7.585745 8.679469 37 H 6.461345 5.534577 7.555029 6.775360 7.690660 38 H 6.962707 5.268640 7.825767 6.358755 7.562024 39 H 8.745064 6.945768 9.631624 8.025412 9.311102 40 H 11.158250 10.231463 12.394076 11.563461 12.578624 41 H 11.162326 9.422290 12.094412 10.502067 11.793524 42 H 9.289269 8.602890 10.445450 9.838549 10.693860 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947868 8.450147 10.721560 9.342920 10.443890 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400814 3.328654 0.000000 34 H 9.948947 2.561721 1.782501 0.000000 35 H 8.227827 3.061641 4.270750 4.700126 0.000000 36 H 9.964089 2.502124 4.748385 4.521419 1.777446 37 H 9.003257 2.487970 4.909419 4.831386 1.774742 38 H 8.742592 4.038741 2.568721 3.507329 3.451260 39 H 10.468096 4.301952 4.513872 4.670640 3.444754 40 H 13.943661 4.520843 6.127502 4.696107 6.452378 41 H 12.943702 5.786638 6.577092 6.217059 5.483994 42 H 12.003012 4.678381 3.636200 2.534513 6.707318 43 H 6.618761 5.166375 4.632644 5.208073 5.933090 44 H 11.474940 6.864969 4.778419 5.186551 7.124941 45 H 4.587305 6.825601 5.997886 7.008166 6.640111 46 H 4.600529 5.593201 4.470939 5.942188 3.822966 47 H 2.674482 8.950906 7.788134 9.076912 8.139956 48 H 2.673191 8.068385 6.704394 8.303163 6.075081 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801582 0.000000 39 H 3.097208 4.633683 2.389004 0.000000 40 H 4.973707 6.199889 5.988072 4.955817 0.000000 41 H 4.461144 6.230690 4.723858 2.501634 4.297755 42 H 6.204785 6.991359 4.582096 5.345876 4.213205 43 H 6.842569 5.654551 6.600925 8.272238 9.366274 44 H 7.148838 8.296944 3.767694 4.597782 6.605422 45 H 7.951039 6.661117 7.482473 9.248828 11.197189 46 H 5.534212 4.945373 4.347681 5.924007 9.469616 47 H 9.689436 8.460527 8.859898 10.691176 13.301843 48 H 7.841335 7.199087 6.451508 8.004087 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127463 0.000000 43 H 10.431395 7.514611 0.000000 44 H 5.501811 4.169017 9.341498 0.000000 45 H 11.600507 9.311761 2.266637 10.393268 0.000000 46 H 8.400484 8.025081 4.774357 7.657022 4.295509 47 H 13.147513 11.272933 4.702305 11.668666 2.461119 48 H 10.446420 10.258402 6.322362 9.332955 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907227174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 794. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 794. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2308 2046. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000782 -0.000003119 -0.000001934 2 9 0.000000497 -0.000002413 -0.000000102 3 9 -0.000000322 0.000001288 0.000000702 4 8 -0.000000447 0.000001461 0.000000691 5 7 -0.000000010 -0.000001232 0.000003016 6 7 0.000000103 -0.000000273 -0.000001520 7 7 -0.000000134 0.000000373 0.000004125 8 7 0.000000091 -0.000001033 0.000005535 9 7 -0.000000505 0.000002777 -0.000001215 10 6 -0.000000007 0.000000019 0.000000287 11 6 0.000000213 -0.000000481 -0.000001489 12 6 0.000000241 -0.000001409 0.000001428 13 6 -0.000000112 0.000000362 0.000000477 14 6 -0.000000053 0.000001013 -0.000002734 15 6 0.000000340 -0.000001076 -0.000001786 16 6 0.000000267 -0.000000841 0.000000170 17 6 -0.000000475 0.000001948 0.000000718 18 6 0.000000376 -0.000001058 -0.000001668 19 6 0.000000072 -0.000000602 0.000000264 20 6 -0.000000481 0.000002268 0.000000805 21 6 0.000000103 -0.000001972 0.000003840 22 6 0.000000703 -0.000002783 -0.000002020 23 6 -0.000000271 0.000000952 0.000000669 24 6 0.000000154 -0.000000322 -0.000001639 25 6 -0.000000550 -0.000000211 0.000005146 26 6 0.000000351 -0.000001118 -0.000002087 27 6 -0.000000181 0.000001320 -0.000001097 28 6 0.000000238 -0.000000309 -0.000002039 29 6 -0.000000393 0.000002106 -0.000000993 30 6 -0.000000199 0.000001273 -0.000001344 31 6 -0.000000385 0.000002035 -0.000001315 32 1 0.000000450 -0.000001436 -0.000001921 33 1 0.000000207 -0.000001435 0.000001599 34 1 0.000000474 -0.000002597 0.000001043 35 1 -0.000000282 0.000002002 -0.000002396 36 1 -0.000000154 0.000001460 -0.000002674 37 1 0.000000116 0.000000652 -0.000004022 38 1 -0.000000423 0.000001534 0.000001891 39 1 -0.000000655 0.000002903 0.000000848 40 1 0.000000342 -0.000001592 0.000000142 41 1 -0.000000815 0.000003474 0.000001062 42 1 0.000000453 -0.000003149 0.000003498 43 1 0.000000943 -0.000003730 -0.000002101 44 1 -0.000000598 0.000001032 0.000006275 45 1 0.000000657 -0.000002412 -0.000002481 46 1 -0.000000381 0.000001965 -0.000000782 47 1 0.000000338 -0.000001004 -0.000002303 48 1 -0.000000678 0.000003387 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006275 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000031 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= -8.64D-12 DEPred=-3.32D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00210 0.00266 0.00338 0.00459 0.00642 Eigenvalues --- 0.00894 0.00940 0.01309 0.01504 0.01531 Eigenvalues --- 0.01606 0.01845 0.01986 0.02080 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02311 0.02319 0.02490 Eigenvalues --- 0.02508 0.02810 0.02907 0.03034 0.04099 Eigenvalues --- 0.04886 0.05190 0.05317 0.05635 0.05701 Eigenvalues --- 0.05726 0.05850 0.06552 0.06800 0.07268 Eigenvalues --- 0.07776 0.08447 0.08828 0.09228 0.12310 Eigenvalues --- 0.14215 0.15091 0.15337 0.15956 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16038 0.16050 0.16101 0.16328 0.17277 Eigenvalues --- 0.17677 0.20375 0.20504 0.20956 0.22055 Eigenvalues --- 0.22482 0.22772 0.23084 0.23728 0.24096 Eigenvalues --- 0.24269 0.24470 0.24929 0.25011 0.25254 Eigenvalues --- 0.25559 0.25968 0.26702 0.26819 0.28118 Eigenvalues --- 0.28500 0.29229 0.29839 0.31109 0.31724 Eigenvalues --- 0.32635 0.33842 0.34124 0.34307 0.34568 Eigenvalues --- 0.34584 0.34655 0.34977 0.35078 0.35237 Eigenvalues --- 0.35458 0.35479 0.35547 0.35617 0.35696 Eigenvalues --- 0.35751 0.35897 0.35935 0.36271 0.36560 Eigenvalues --- 0.37079 0.39983 0.40724 0.42164 0.42712 Eigenvalues --- 0.42929 0.43541 0.44477 0.45980 0.46147 Eigenvalues --- 0.46618 0.46888 0.47298 0.47560 0.47718 Eigenvalues --- 0.48225 0.49396 0.50244 0.51050 0.52349 Eigenvalues --- 0.52918 0.53417 0.55376 0.56581 0.60660 Eigenvalues --- 0.63585 0.65753 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.98453071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09609919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 -0.00000 0.00000 0.00000 0.00000 1.05770 D12 3.12696 0.00000 0.00000 0.00000 0.00000 3.12696 D13 1.96669 0.00000 0.00000 0.00001 0.00001 1.96670 D14 -2.23903 0.00000 0.00000 0.00001 0.00001 -2.23902 D15 -0.16977 0.00000 0.00000 0.00001 0.00001 -0.16976 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 0.00000 0.00000 -0.00000 -0.00000 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 0.00000 0.00000 0.00004 0.00004 -2.95745 D90 0.18416 0.00000 0.00000 0.00004 0.00004 0.18420 D91 0.19219 0.00000 0.00000 0.00004 0.00004 0.19223 D92 -2.94934 0.00000 0.00000 0.00004 0.00004 -2.94930 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.588645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549766 2.613161 2 9 0 -3.555808 -0.925772 1.739886 3 9 0 -6.938352 -0.987076 -1.492555 4 8 0 -0.783353 0.307710 -1.220969 5 7 0 -2.204888 2.004746 0.785051 6 7 0 1.569473 -1.036503 0.238551 7 7 0 -1.995507 2.742858 -0.324610 8 7 0 -3.831061 3.466080 0.764881 9 7 0 8.697605 0.778791 -1.731838 10 6 0 -1.506805 -0.179102 -0.116112 11 6 0 -0.867424 -1.537315 0.291552 12 6 0 -1.388674 0.834273 1.047752 13 6 0 -2.976217 -0.397399 -0.489823 14 6 0 -0.783726 -2.490949 -0.902937 15 6 0 0.499033 -1.348829 0.899833 16 6 0 -3.934696 -0.765128 0.452717 17 6 0 -3.419992 -0.236720 -1.803083 18 6 0 2.669533 -0.932279 1.066362 19 6 0 -5.270005 -0.969420 0.152028 20 6 0 -4.751631 -0.432644 -2.158579 21 6 0 -3.307940 2.438375 1.413188 22 6 0 2.416824 -1.173163 2.389463 23 6 0 -5.651477 -0.795735 -1.169778 24 6 0 3.974364 -0.574137 0.479068 25 6 0 -2.994499 3.608085 -0.292242 26 6 0 5.158477 -0.666138 1.222929 27 6 0 4.034974 -0.132578 -0.849023 28 6 0 6.375837 -0.317026 0.660352 29 6 0 5.247858 0.217545 -1.423031 30 6 0 6.421634 0.126966 -0.666852 31 6 0 7.682351 0.488005 -1.256636 32 1 0 -1.519060 -1.968847 1.058453 33 1 0 -0.344502 1.144793 1.133296 34 1 0 -1.720159 0.407374 1.994162 35 1 0 -0.125941 -2.073308 -1.665873 36 1 0 -1.773976 -2.651241 -1.335284 37 1 0 -0.383420 -3.454988 -0.582188 38 1 0 -1.027227 1.242323 -1.341114 39 1 0 -2.694798 0.040873 -2.558927 40 1 0 -5.980315 -1.250629 0.919221 41 1 0 -5.092955 -0.308930 -3.179131 42 1 0 -3.676134 1.985243 2.323171 43 1 0 3.096205 -1.142902 3.228378 44 1 0 -3.115925 4.364875 -1.053843 45 1 0 5.135638 -1.024103 2.246384 46 1 0 3.118258 -0.065463 -1.422756 47 1 0 7.289913 -0.391431 1.238446 48 1 0 5.291605 0.561421 -2.450324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530786 4.239651 6.295574 0.000000 5 N 4.975752 3.365208 6.045178 2.987442 0.000000 6 N 2.561234 5.341795 8.682296 3.077807 4.877875 7 N 5.885710 4.489491 6.301446 2.864040 1.349073 8 N 7.045478 4.507190 5.880636 4.817409 2.186399 9 N 9.345098 12.849300 15.737176 9.506391 11.256200 10 C 3.802523 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818187 12 C 3.569934 2.876331 6.369412 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137479 6.363074 2.816671 5.008022 15 C 1.744472 4.162499 7.821067 2.981012 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282512 17 C 6.219883 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261673 9.942964 4.323410 5.697827 19 C 6.537327 2.337022 2.342722 4.862739 4.317560 20 C 7.374199 4.107457 2.352176 4.144209 4.592573 21 C 5.820738 3.389049 5.775548 4.225169 1.341384 22 C 1.715217 6.012943 10.130352 5.046716 5.833821 23 C 7.481094 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643088 11.097081 5.128708 6.702792 25 C 7.009256 5.000047 6.173349 4.079728 2.086802 26 C 4.698244 8.733465 12.402021 6.498181 7.845030 27 C 4.972981 8.059254 11.025343 4.852677 6.795162 28 C 6.073532 10.008673 13.503763 7.428571 8.890164 29 C 6.290369 9.424211 12.245802 6.035268 7.975785 30 C 6.755828 10.317460 13.431757 7.228523 8.947120 31 C 8.189494 11.716404 14.696819 8.467699 10.209138 32 H 2.789255 2.387614 6.069617 3.304503 4.041603 33 H 3.266072 3.868808 7.410723 2.536900 2.078901 34 H 3.218263 2.282880 6.428937 3.350314 2.061191 35 H 4.400732 4.967899 6.900644 2.509856 5.192262 36 H 4.818383 3.950803 5.428164 3.122465 5.134172 37 H 3.891538 4.674720 7.063037 3.837432 5.915724 38 H 5.159536 4.537280 6.319379 0.973350 2.547303 39 H 6.419173 4.489492 4.494617 2.348394 3.908836 40 H 6.954877 2.580167 2.608440 5.832431 4.986915 41 H 8.326442 5.190380 2.590350 4.773606 5.422985 42 H 5.678574 2.971313 5.834082 4.872702 2.128557 43 H 2.451322 6.819973 11.090709 6.078810 6.631676 44 H 7.964981 5.999113 6.591419 4.682885 3.127575 45 H 4.423837 8.706746 12.639710 6.987897 8.074202 46 H 4.905132 7.435428 10.098993 3.924608 6.123403 47 H 6.774302 10.870447 14.500231 8.468479 9.802983 48 H 7.116544 9.901834 12.364750 6.203290 8.291457 6 7 8 9 10 6 N 0.000000 7 N 5.225878 0.000000 8 N 7.050960 2.253730 0.000000 9 N 7.614984 10.962687 13.054600 0.000000 10 C 3.213162 2.969874 4.411991 10.375842 0.000000 11 C 2.488391 4.469017 5.834479 10.047300 1.555552 12 C 3.592387 2.427822 3.601622 10.462419 1.547728 13 C 4.647825 3.293979 4.151086 11.798480 1.531824 14 C 2.992650 5.403297 6.895945 10.063494 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515015 4.082972 4.243973 12.912436 2.561572 17 C 5.450017 3.618414 4.524836 12.160283 2.551367 18 C 1.380677 6.099511 7.854564 6.862604 4.405374 19 C 6.840355 4.972980 4.703170 14.202089 3.854631 20 C 6.787284 4.587316 4.959246 13.510426 3.842506 21 C 6.102762 2.198893 1.322927 12.521122 3.526192 22 C 2.315838 6.493850 7.949711 7.761665 4.760350 23 C 7.360943 5.157719 5.021941 14.446148 4.320736 24 C 2.460718 6.876607 8.793731 5.387719 5.527523 25 C 6.533282 1.321987 1.355548 12.115388 4.072719 26 C 3.739936 8.074380 9.904384 4.831552 6.815880 27 C 2.842287 6.701481 8.799405 4.832192 5.590227 28 C 4.878186 8.967299 10.885935 3.509130 7.921993 29 C 4.226584 7.749198 9.887705 3.508719 6.891360 30 C 5.071181 8.820901 10.877375 2.595980 7.953435 31 C 6.475105 9.980681 12.062923 1.158064 9.283664 32 H 3.328745 4.933562 5.913541 10.941457 2.140781 33 H 3.036762 2.721235 4.204782 9.492241 2.159784 34 H 3.998578 3.302576 3.914425 11.070267 2.200621 35 H 2.752494 5.337577 7.093751 9.273283 2.810083 36 H 4.032739 5.492435 6.787040 11.026168 2.769338 37 H 3.215039 6.409249 7.848695 10.085217 3.494375 38 H 3.798847 2.054861 4.152324 9.743710 1.936768 39 H 5.212545 3.575179 4.906204 11.446197 2.725264 40 H 7.583434 5.777002 5.185601 15.052840 4.715123 41 H 7.523155 5.201527 5.603420 13.908894 4.717988 42 H 6.402576 3.226334 2.155260 13.077004 3.916692 43 H 3.358764 7.324506 8.677473 7.724786 5.770808 44 H 7.266231 2.101917 2.151048 12.364431 4.910838 45 H 4.092564 8.464824 10.136976 5.635982 7.100525 46 H 2.470140 5.936598 8.096332 5.651319 4.807436 47 H 5.842888 9.924008 11.780522 3.489069 8.902930 48 H 4.861860 7.898059 10.099388 3.487736 7.226016 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839905 4.494283 17 C 3.548894 3.660675 1.395495 3.583534 4.888895 18 C 3.671031 4.426070 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853319 5.829663 20 C 4.723400 4.816131 2.436818 4.643009 6.145140 21 C 4.797947 2.527898 3.431196 6.002860 5.394394 22 C 3.914093 4.506862 6.162548 4.777026 2.434704 23 C 5.056936 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573975 7.020011 5.312582 3.585403 25 C 5.598250 3.473945 4.010396 6.516033 6.180356 26 C 6.159374 6.719159 8.317390 6.569552 4.720262 27 C 5.225678 5.826535 7.025379 5.365137 4.128031 28 C 7.354587 7.858957 9.422859 7.643897 5.971499 29 C 6.589082 7.108353 8.299665 6.632228 5.513671 30 C 7.537820 8.027519 9.414133 7.669839 6.301561 31 C 8.921741 9.365554 10.722734 8.981856 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642765 34 H 2.721737 1.089870 2.897503 4.203613 3.034241 35 H 2.160695 4.172803 3.509393 1.090494 2.738304 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227619 2.450271 2.685506 3.766777 3.750384 39 H 3.735667 3.917088 2.133652 3.578355 4.908650 40 H 5.159246 5.044453 3.426079 5.644749 6.480121 41 H 5.604434 5.735430 3.423563 5.339637 6.999262 42 H 4.942139 2.860751 3.752306 6.229774 5.529371 43 H 4.948824 5.364559 7.159267 5.825706 3.494257 44 H 6.457685 4.457045 4.797592 7.243221 7.037839 45 H 6.334153 6.888898 8.583808 6.863579 4.839086 46 H 4.581579 5.217794 6.174396 4.623708 3.728510 47 H 8.291670 8.766788 10.410589 8.612615 6.866391 48 H 7.060894 7.545669 8.551011 6.972878 6.151533 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767558 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402610 4.184864 6.871083 4.129563 4.804634 22 C 6.652766 7.247261 1.368387 8.008432 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911410 7.745874 1.475047 9.258594 9.117027 25 C 4.534747 4.152855 7.385253 5.131165 4.785208 26 C 9.126271 9.106661 2.508024 10.487709 10.473746 27 C 8.100018 7.516489 2.484482 9.396013 8.888724 28 C 10.322355 10.101150 3.778898 11.675173 11.479559 29 C 9.423555 8.688062 3.763899 10.701175 10.047565 30 C 10.454800 9.913672 4.266648 11.771451 11.286286 31 C 11.808811 11.139383 5.704548 13.109995 12.500600 32 H 2.766072 3.847362 4.314957 3.986233 4.812352 33 H 4.123164 4.470966 3.661027 5.449162 5.722546 34 H 2.941937 4.209912 4.682401 4.229708 5.209675 35 H 4.550426 3.773945 4.072068 5.566393 4.932702 36 H 3.379805 2.959412 5.335495 4.154858 3.803474 37 H 4.573614 4.590055 4.289791 5.531351 5.540834 38 H 3.962457 2.850668 4.918421 5.012229 4.164726 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336164 4.693473 7.096407 3.998039 5.204704 43 H 7.568394 8.282366 2.213757 8.915576 9.545276 44 H 5.408977 4.672097 8.125678 5.877830 5.187693 45 H 9.249609 9.498261 2.735425 10.614458 10.840277 46 H 7.331514 6.551542 2.673655 8.582543 7.912737 47 H 11.258280 11.134491 4.655108 12.620060 12.511605 48 H 9.762788 8.771994 4.633949 10.984686 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838804 0.000000 23 C 4.756401 8.826559 0.000000 24 C 7.935978 2.536606 9.768553 0.000000 25 C 2.091640 7.702876 5.217589 8.164003 0.000000 26 C 9.019667 3.022339 11.072351 1.401398 9.329294 27 C 8.102208 3.766831 9.714423 1.400883 7.982234 28 C 10.096263 4.404155 12.175173 2.421992 10.203780 29 C 9.283205 4.948125 10.949264 2.422092 8.983924 30 C 10.214391 5.202874 12.118759 2.791739 10.045998 31 C 11.476864 6.616592 13.395765 4.229655 11.165128 32 H 4.769647 4.230353 4.839223 5.697246 5.924818 33 H 3.245560 3.817827 6.101950 4.694181 3.888759 34 H 2.642639 4.446233 5.187799 5.973815 4.134747 35 H 6.321473 4.870490 5.692966 4.864236 6.511046 36 H 5.984257 5.798385 4.301780 6.375708 6.461948 37 H 6.875032 4.677479 5.930372 5.330653 7.535835 38 H 3.770725 5.622568 5.056355 5.623922 3.250711 39 H 4.679921 7.217280 3.372181 7.354276 4.237061 40 H 4.581958 8.525231 2.163095 9.987343 5.830081 41 H 5.641220 9.388979 2.141594 9.781055 5.299118 42 H 1.081186 6.863240 4.882265 8.275340 3.152559 43 H 7.558672 1.079931 9.797257 2.941659 8.489012 44 H 3.136003 8.552049 5.751031 8.775868 1.080514 45 H 9.163895 2.726653 11.317427 2.162043 9.695407 46 H 7.457064 4.031380 8.803724 2.146765 7.220721 47 H 10.970543 5.067833 13.169760 3.406303 11.140389 48 H 9.612589 5.890390 11.101024 3.406751 9.088399 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805410 6.152857 8.075667 7.531883 8.391885 33 H 5.793986 4.974040 6.893732 6.218447 7.075104 34 H 7.004488 6.441801 8.237048 7.763150 8.570205 35 H 6.184689 4.663357 7.125235 5.846768 6.979254 36 H 7.651404 6.350119 8.709224 7.585762 8.679473 37 H 6.461328 5.534603 7.555017 6.775383 7.690665 38 H 6.962720 5.268623 7.825778 6.358740 7.562022 39 H 8.745068 6.945768 9.631628 8.025413 9.311106 40 H 11.158251 10.231459 12.394077 11.563458 12.578622 41 H 11.162329 9.422293 12.094415 10.502070 11.793528 42 H 9.289279 8.602858 10.445455 9.838517 10.693846 43 H 2.915835 4.304328 4.246506 5.302456 5.276728 44 H 9.947889 8.450112 10.721577 9.342886 10.443882 45 H 1.084491 3.404089 2.133905 3.875422 3.386103 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400804 3.328655 0.000000 34 H 9.948939 2.561722 1.782501 0.000000 35 H 8.227833 3.061641 4.270749 4.700125 0.000000 36 H 9.964094 2.502124 4.748385 4.521419 1.777446 37 H 9.003263 2.487970 4.909419 4.831386 1.774742 38 H 8.742591 4.038741 2.568721 3.507329 3.451260 39 H 10.468100 4.301950 4.513872 4.670639 3.444755 40 H 13.943660 4.520843 6.127501 4.696105 6.452381 41 H 12.943707 5.786637 6.577092 6.217058 5.483996 42 H 12.002997 4.678387 3.636197 2.534513 6.707323 43 H 6.618757 5.166375 4.632643 5.208071 5.933091 44 H 11.474930 6.864970 4.778419 5.186551 7.124942 45 H 4.587306 6.825593 5.997917 7.008187 6.640090 46 H 4.600529 5.593209 4.470887 5.942153 3.823006 47 H 2.674482 8.950902 7.788153 9.076926 8.139943 48 H 2.673190 8.068391 6.704354 8.303133 6.075111 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801582 0.000000 39 H 3.097207 4.633682 2.389004 0.000000 40 H 4.973711 6.199892 5.988072 4.955817 0.000000 41 H 4.461145 6.230691 4.723858 2.501634 4.297755 42 H 6.204795 6.991365 4.582097 5.345884 4.213216 43 H 6.842570 5.654551 6.600927 8.272239 9.366271 44 H 7.148840 8.296946 3.767694 4.597784 6.605422 45 H 7.951018 6.661083 7.482495 9.248833 11.197191 46 H 5.534244 4.945421 4.347645 5.924003 9.469610 47 H 9.689422 8.460504 8.859915 10.691182 13.301845 48 H 7.841361 7.199124 6.451482 8.004086 11.903510 41 42 43 44 45 41 H 0.000000 42 H 6.127474 0.000000 43 H 10.431396 7.514604 0.000000 44 H 5.501814 4.169017 9.341498 0.000000 45 H 11.600508 9.311787 2.266652 10.393309 0.000000 46 H 8.400485 8.025031 4.774348 7.656960 4.295509 47 H 13.147517 11.272949 4.702310 11.668697 2.461121 48 H 10.446424 10.258356 6.322353 9.332899 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907067788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3417 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000857 -0.000003166 -0.000002001 2 9 0.000000530 -0.000002424 -0.000000086 3 9 -0.000000320 0.000001273 0.000000714 4 8 -0.000000297 0.000001379 0.000000707 5 7 0.000000016 -0.000001131 0.000003266 6 7 0.000000002 -0.000000165 -0.000001658 7 7 -0.000000298 0.000000167 0.000003889 8 7 -0.000000134 -0.000001453 0.000005250 9 7 -0.000000491 0.000002732 -0.000001238 10 6 -0.000000046 -0.000000008 0.000000261 11 6 0.000000169 -0.000000421 -0.000001571 12 6 0.000000210 -0.000001418 0.000001505 13 6 -0.000000103 0.000000360 0.000000354 14 6 -0.000000048 0.000001039 -0.000002737 15 6 0.000000440 -0.000001068 -0.000001676 16 6 0.000000141 -0.000000873 0.000000185 17 6 -0.000000436 0.000001915 0.000000728 18 6 0.000000228 -0.000001172 -0.000001752 19 6 0.000000136 -0.000000616 0.000000324 20 6 -0.000000538 0.000002264 0.000000828 21 6 0.000000222 -0.000001982 0.000003983 22 6 0.000000672 -0.000002802 -0.000001781 23 6 -0.000000243 0.000000993 0.000000599 24 6 0.000000224 -0.000000285 -0.000001623 25 6 -0.000000290 0.000000336 0.000005378 26 6 0.000000534 -0.000001108 -0.000001953 27 6 -0.000000215 0.000001340 -0.000001292 28 6 0.000000182 -0.000000231 -0.000002149 29 6 -0.000000114 0.000002056 -0.000000903 30 6 -0.000000030 0.000001318 -0.000001534 31 6 -0.000000742 0.000002013 -0.000001123 32 1 0.000000411 -0.000001423 -0.000001900 33 1 0.000000214 -0.000001425 0.000001591 34 1 0.000000498 -0.000002580 0.000001051 35 1 -0.000000287 0.000001999 -0.000002389 36 1 -0.000000142 0.000001481 -0.000002661 37 1 0.000000104 0.000000668 -0.000004016 38 1 -0.000000453 0.000001543 0.000001890 39 1 -0.000000691 0.000002903 0.000000869 40 1 0.000000329 -0.000001601 0.000000138 41 1 -0.000000814 0.000003485 0.000001055 42 1 0.000000468 -0.000003129 0.000003453 43 1 0.000000930 -0.000003734 -0.000002107 44 1 -0.000000598 0.000001032 0.000006238 45 1 0.000000634 -0.000002321 -0.000002473 46 1 -0.000000402 0.000001886 -0.000000803 47 1 0.000000305 -0.000000943 -0.000002245 48 1 -0.000000721 0.000003294 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000079 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= 0.00D+00 DEPred=-8.59D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00210 0.00266 0.00338 0.00459 0.00642 Eigenvalues --- 0.00894 0.00940 0.01309 0.01504 0.01531 Eigenvalues --- 0.01606 0.01845 0.01986 0.02080 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02311 0.02319 0.02490 Eigenvalues --- 0.02508 0.02810 0.02907 0.03034 0.04099 Eigenvalues --- 0.04886 0.05190 0.05317 0.05635 0.05701 Eigenvalues --- 0.05726 0.05850 0.06552 0.06800 0.07268 Eigenvalues --- 0.07776 0.08447 0.08828 0.09228 0.12310 Eigenvalues --- 0.14215 0.15091 0.15337 0.15956 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16038 0.16050 0.16101 0.16328 0.17277 Eigenvalues --- 0.17677 0.20375 0.20504 0.20956 0.22055 Eigenvalues --- 0.22482 0.22772 0.23084 0.23728 0.24096 Eigenvalues --- 0.24269 0.24471 0.24929 0.25011 0.25254 Eigenvalues --- 0.25559 0.25968 0.26702 0.26819 0.28118 Eigenvalues --- 0.28500 0.29229 0.29839 0.31109 0.31724 Eigenvalues --- 0.32635 0.33842 0.34124 0.34307 0.34568 Eigenvalues --- 0.34584 0.34655 0.34977 0.35078 0.35237 Eigenvalues --- 0.35458 0.35479 0.35547 0.35617 0.35696 Eigenvalues --- 0.35751 0.35897 0.35935 0.36271 0.36560 Eigenvalues --- 0.37079 0.39983 0.40724 0.42164 0.42712 Eigenvalues --- 0.42929 0.43541 0.44477 0.45980 0.46147 Eigenvalues --- 0.46618 0.46888 0.47298 0.47560 0.47718 Eigenvalues --- 0.48225 0.49396 0.50244 0.51050 0.52349 Eigenvalues --- 0.52918 0.53417 0.55376 0.56581 0.60660 Eigenvalues --- 0.63585 0.65753 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.68692332D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20660 0.79340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29658 0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91858 0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 0.00000 -0.00000 -2.90086 D6 -0.82200 -0.00000 -0.00000 0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 -0.00000 0.00000 -0.00000 3.02898 D9 0.01396 0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 0.00000 -0.00000 -1.01976 D11 1.05770 -0.00000 -0.00000 0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 -0.00000 0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00001 0.00000 -0.00000 1.96670 D14 -2.23902 -0.00000 -0.00001 0.00000 -0.00000 -2.23902 D15 -0.16976 -0.00000 -0.00001 0.00000 -0.00000 -0.16976 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 -0.00000 0.00000 -3.01910 D19 0.12975 -0.00000 0.00000 -0.00000 0.00000 0.12976 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 -0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 -0.00000 0.00000 -0.00000 2.20573 D54 1.10590 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95745 -0.00000 -0.00003 -0.00000 -0.00003 -2.95749 D90 0.18420 -0.00000 -0.00003 0.00000 -0.00003 0.18417 D91 0.19223 -0.00000 -0.00003 -0.00000 -0.00003 0.19220 D92 -2.94930 -0.00000 -0.00003 -0.00000 -0.00003 -2.94934 D93 3.14106 0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.384508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549766 2.613159 2 9 0 -3.555810 -0.925780 1.739882 3 9 0 -6.938349 -0.987073 -1.492565 4 8 0 -0.783351 0.307718 -1.220963 5 7 0 -2.204892 2.004744 0.785063 6 7 0 1.569474 -1.036503 0.238549 7 7 0 -1.995510 2.742862 -0.324595 8 7 0 -3.831069 3.466073 0.764894 9 7 0 8.697607 0.778779 -1.731845 10 6 0 -1.506805 -0.179099 -0.116110 11 6 0 -0.867423 -1.537313 0.291550 12 6 0 -1.388677 0.834271 1.047759 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783725 -2.490943 -0.902942 15 6 0 0.499034 -1.348829 0.899831 16 6 0 -3.934697 -0.765130 0.452713 17 6 0 -3.419989 -0.236711 -1.803084 18 6 0 2.669534 -0.932278 1.066361 19 6 0 -5.270005 -0.969422 0.152021 20 6 0 -4.751627 -0.432635 -2.158583 21 6 0 -3.307947 2.438367 1.413198 22 6 0 2.416825 -1.173162 2.389462 23 6 0 -5.651475 -0.795731 -1.169785 24 6 0 3.974365 -0.574138 0.479066 25 6 0 -2.994503 3.608087 -0.292225 26 6 0 5.158474 -0.666103 1.222938 27 6 0 4.034980 -0.132616 -0.849037 28 6 0 6.375834 -0.316995 0.660360 29 6 0 5.247864 0.217503 -1.423047 30 6 0 6.421636 0.126959 -0.666857 31 6 0 7.682353 0.487995 -1.256642 32 1 0 -1.519059 -1.968848 1.058450 33 1 0 -0.344505 1.144792 1.133306 34 1 0 -1.720162 0.407368 1.994167 35 1 0 -0.125940 -2.073299 -1.665878 36 1 0 -1.773975 -2.651234 -1.335290 37 1 0 -0.383418 -3.454983 -0.582197 38 1 0 -1.027227 1.242331 -1.341104 39 1 0 -2.694794 0.040887 -2.558926 40 1 0 -5.980316 -1.250636 0.919211 41 1 0 -5.092950 -0.308916 -3.179135 42 1 0 -3.676143 1.985229 2.323177 43 1 0 3.096205 -1.142904 3.228377 44 1 0 -3.115929 4.364880 -1.053822 45 1 0 5.135631 -1.024037 2.246404 46 1 0 3.118268 -0.065529 -1.422778 47 1 0 7.289906 -0.391372 1.238463 48 1 0 5.291615 0.561349 -2.450350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530783 4.239651 6.295574 0.000000 5 N 4.975748 3.365208 6.045177 2.987443 0.000000 6 N 2.561234 5.341797 8.682295 3.077806 4.877878 7 N 5.885706 4.489491 6.301446 2.864041 1.349073 8 N 7.045475 4.507188 5.880631 4.817408 2.186399 9 N 9.345099 12.849305 15.737173 9.506391 11.256212 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818186 12 C 3.569931 2.876331 6.369412 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953124 4.137476 6.363072 2.816672 5.008022 15 C 1.744472 4.162501 7.821067 2.981010 4.309389 16 C 5.225812 1.351358 3.585428 3.726013 3.282512 17 C 6.219883 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261676 9.942964 4.323408 5.697829 19 C 6.537329 2.337022 2.342722 4.862739 4.317560 20 C 7.374199 4.107457 2.352176 4.144209 4.592573 21 C 5.820736 3.389047 5.775544 4.225168 1.341384 22 C 1.715217 6.012946 10.130352 5.046712 5.833820 23 C 7.481096 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643091 11.097080 5.128707 6.702797 25 C 7.009252 5.000047 6.173348 4.079728 2.086802 26 C 4.698244 8.733464 12.402020 6.498174 7.845019 27 C 4.972982 8.059262 11.025343 4.852684 6.795189 28 C 6.073532 10.008673 13.503761 7.428565 8.890157 29 C 6.290370 9.424219 12.245801 6.035275 7.975811 30 C 6.755828 10.317464 13.431756 7.228523 8.947130 31 C 8.189495 11.716408 14.696817 8.467699 10.209148 32 H 2.789256 2.387613 6.069618 3.304503 4.041601 33 H 3.266067 3.868809 7.410723 2.536899 2.078901 34 H 3.218261 2.282881 6.428938 3.350314 2.061191 35 H 4.400733 4.967897 6.900641 2.509857 5.192262 36 H 4.818384 3.950799 5.428161 3.122467 5.134171 37 H 3.891541 4.674718 7.063036 3.837433 5.915724 38 H 5.159532 4.537280 6.319379 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348395 3.908836 40 H 6.954879 2.580167 2.608440 5.832431 4.986915 41 H 8.326442 5.190380 2.590350 4.773606 5.422985 42 H 5.678573 2.971310 5.834076 4.872701 2.128557 43 H 2.451321 6.819975 11.090710 6.078806 6.631674 44 H 7.964977 5.999113 6.591418 4.682886 3.127576 45 H 4.423837 8.706743 12.639710 6.987887 8.074176 46 H 4.905134 7.435440 10.098993 3.924624 6.123449 47 H 6.774302 10.870445 14.500229 8.468470 9.802966 48 H 7.116546 9.901844 12.364748 6.203301 8.291496 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050964 2.253730 0.000000 9 N 7.614984 10.962697 13.054615 0.000000 10 C 3.213163 2.969874 4.411989 10.375845 0.000000 11 C 2.488390 4.469017 5.834478 10.047299 1.555552 12 C 3.592390 2.427822 3.601621 10.462428 1.547728 13 C 4.647825 3.293980 4.151082 11.798480 1.531824 14 C 2.992648 5.403298 6.895943 10.063489 2.546876 15 C 1.296412 4.946099 6.476981 8.869557 2.534520 16 C 5.515016 4.082972 4.243970 12.912437 2.561572 17 C 5.450016 3.618415 4.524832 12.160281 2.551367 18 C 1.380677 6.099512 7.854567 6.862604 4.405375 19 C 6.840355 4.972980 4.703166 14.202089 3.854631 20 C 6.787284 4.587317 4.959241 13.510423 3.842506 21 C 6.102766 2.198893 1.322927 12.521136 3.526190 22 C 2.315838 6.493847 7.949711 7.761667 4.760349 23 C 7.360943 5.157720 5.021936 14.446146 4.320736 24 C 2.460718 6.876610 8.793737 5.387720 5.527524 25 C 6.533285 1.321987 1.355548 12.115400 4.072718 26 C 3.739938 8.074366 9.904371 4.831552 6.815876 27 C 2.842284 6.701509 8.799436 4.832192 5.590235 28 C 4.878188 8.967288 10.885927 3.509130 7.921990 29 C 4.226582 7.749226 9.887736 3.508719 6.891367 30 C 5.071181 8.820909 10.877387 2.595980 7.953437 31 C 6.475105 9.980690 12.062937 1.158064 9.283666 32 H 3.328744 4.933562 5.913539 10.941456 2.140781 33 H 3.036766 2.721234 4.204783 9.492252 2.159784 34 H 3.998582 3.302576 3.914425 11.070277 2.200621 35 H 2.752493 5.337578 7.093749 9.273278 2.810083 36 H 4.032738 5.492436 6.787036 11.026163 2.769338 37 H 3.215037 6.409250 7.848693 10.085209 3.494375 38 H 3.798847 2.054862 4.152323 9.743713 1.936768 39 H 5.212544 3.575179 4.906200 11.446193 2.725264 40 H 7.583434 5.777002 5.185597 15.052842 4.715123 41 H 7.523153 5.201527 5.603415 13.908889 4.717988 42 H 6.402580 3.226334 2.155260 13.077019 3.916690 43 H 3.358764 7.324503 8.677474 7.724789 5.770807 44 H 7.266234 2.101917 2.151048 12.364444 4.910838 45 H 4.092568 8.464794 10.136946 5.635981 7.100518 46 H 2.470134 5.936648 8.096382 5.651319 4.807450 47 H 5.842891 9.923987 11.780503 3.489069 8.902924 48 H 4.861856 7.898103 10.099435 3.487736 7.226026 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839903 4.494283 17 C 3.548895 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426072 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853317 5.829664 20 C 4.723400 4.816131 2.436818 4.643007 6.145140 21 C 4.797945 2.527898 3.431193 6.002857 5.394395 22 C 3.914093 4.506861 6.162547 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161389 6.512909 24 C 4.940221 5.573979 7.020012 5.312580 3.585404 25 C 5.598250 3.473945 4.010395 6.516033 6.180357 26 C 6.159377 6.719151 8.317387 6.569561 4.720264 27 C 5.225674 5.826556 7.025384 5.365122 4.128030 28 C 7.354589 7.858952 9.422857 7.643903 5.971500 29 C 6.589079 7.108373 8.299669 6.632214 5.513670 30 C 7.537820 8.027526 9.414133 7.669835 6.301561 31 C 8.921740 9.365562 10.722734 8.981851 7.721682 32 H 1.094982 2.806170 2.643846 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190202 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034242 35 H 2.160695 4.172804 3.509391 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766778 3.750383 39 H 3.735668 3.917088 2.133652 3.578356 4.908650 40 H 5.159246 5.044454 3.426079 5.644747 6.480123 41 H 5.604435 5.735429 3.423563 5.339636 6.999261 42 H 4.942137 2.860751 3.752302 6.229771 5.529372 43 H 4.948824 5.364557 7.159266 5.825707 3.494257 44 H 6.457685 4.457045 4.797592 7.243221 7.037839 45 H 6.334159 6.888879 8.583804 6.863598 4.839090 46 H 4.581572 5.217829 6.174405 4.623679 3.728507 47 H 8.291673 8.766776 10.410585 8.612626 6.866392 48 H 7.060889 7.545698 8.551017 6.972856 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402608 4.184860 6.871086 4.129560 4.804631 22 C 6.652767 7.247260 1.368387 8.008433 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745873 1.475047 9.258595 9.117026 25 C 4.534746 4.152854 7.385255 5.131164 4.785207 26 C 9.126270 9.106658 2.508024 10.487709 10.473743 27 C 8.100023 7.516489 2.484482 9.396016 8.888723 28 C 10.322354 10.101146 3.778898 11.675172 11.479556 29 C 9.423559 8.688062 3.763899 10.701178 10.047563 30 C 10.454802 9.913670 4.266649 11.771452 11.286284 31 C 11.808813 11.139381 5.704548 13.109995 12.500597 32 H 2.766073 3.847364 4.314957 3.986234 4.812354 33 H 4.123165 4.470966 3.661029 5.449162 5.722546 34 H 2.941937 4.209912 4.682404 4.229709 5.209675 35 H 4.550424 3.773942 4.072068 5.566390 4.932699 36 H 3.379802 2.959412 5.335495 4.154854 3.803473 37 H 4.573612 4.590055 4.289791 5.531349 5.540833 38 H 3.962457 2.850667 4.918420 5.012229 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336160 4.693469 7.096412 3.998034 5.204700 43 H 7.568395 8.282365 2.213758 8.915578 9.545276 44 H 5.408977 4.672096 8.125678 5.877829 5.187692 45 H 9.249606 9.498257 2.735426 10.614457 10.840275 46 H 7.331522 6.551545 2.673655 8.582548 7.912738 47 H 11.258277 11.134487 4.655109 12.620058 12.511601 48 H 9.762794 8.771996 4.633949 10.984690 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838804 0.000000 23 C 4.756397 8.826560 0.000000 24 C 7.935985 2.536607 9.768552 0.000000 25 C 2.091640 7.702873 5.217588 8.164007 0.000000 26 C 9.019657 3.022338 11.072349 1.401398 9.329279 27 C 8.102237 3.766834 9.714423 1.400883 7.982264 28 C 10.096257 4.404154 12.175171 2.421992 10.203769 29 C 9.283234 4.948127 10.949264 2.422092 8.983954 30 C 10.214402 5.202875 12.118758 2.791739 10.046008 31 C 11.476876 6.616593 13.395763 4.229655 11.165139 32 H 4.769644 4.230353 4.839225 5.697246 5.924817 33 H 3.245560 3.817825 6.101950 4.694187 3.888759 34 H 2.642639 4.446234 5.187799 5.973820 4.134748 35 H 6.321471 4.870491 5.692962 4.864234 6.511046 36 H 5.984253 5.798385 4.301777 6.375706 6.461948 37 H 6.875030 4.677481 5.930371 5.330650 7.535835 38 H 3.770725 5.622564 5.056354 5.623922 3.250711 39 H 4.679918 7.217278 3.372181 7.354273 4.237059 40 H 4.581955 8.525234 2.163095 9.987345 5.830081 41 H 5.641216 9.388978 2.141594 9.781052 5.299117 42 H 1.081186 6.863242 4.882259 8.275348 3.152559 43 H 7.558673 1.079931 9.797258 2.941661 8.489009 44 H 3.136003 8.552046 5.751030 8.775871 1.080514 45 H 9.163869 2.726649 11.317426 2.162044 9.695375 46 H 7.457110 4.031383 8.803726 2.146765 7.220774 47 H 10.970526 5.067832 13.169758 3.406303 11.140366 48 H 9.612631 5.890393 11.101024 3.406751 9.088447 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075669 7.531880 8.391884 33 H 5.793975 4.974067 6.893726 6.218473 7.075114 34 H 7.004482 6.441821 8.237045 7.763169 8.570213 35 H 6.184698 4.663340 7.125241 5.846753 6.979250 36 H 7.651413 6.350105 8.709229 7.585748 8.679470 37 H 6.461341 5.534580 7.555026 6.775362 7.690659 38 H 6.962710 5.268638 7.825769 6.358754 7.562025 39 H 8.745064 6.945767 9.631624 8.025412 9.311102 40 H 11.158251 10.231463 12.394077 11.563461 12.578624 41 H 11.162326 9.422290 12.094412 10.502066 11.793524 42 H 9.289270 8.602885 10.445451 9.838545 10.693859 43 H 2.915832 4.304333 4.246505 5.302461 5.276731 44 H 9.947873 8.450143 10.721564 9.342917 10.443891 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400815 3.328654 0.000000 34 H 9.948948 2.561720 1.782501 0.000000 35 H 8.227828 3.061641 4.270750 4.700125 0.000000 36 H 9.964090 2.502123 4.748385 4.521418 1.777446 37 H 9.003256 2.487971 4.909419 4.831386 1.774742 38 H 8.742593 4.038741 2.568721 3.507329 3.451260 39 H 10.468096 4.301952 4.513872 4.670639 3.444753 40 H 13.943662 4.520844 6.127501 4.696106 6.452377 41 H 12.943702 5.786639 6.577092 6.217058 5.483993 42 H 12.003010 4.678384 3.636199 2.534513 6.707320 43 H 6.618760 5.166375 4.632641 5.208072 5.933092 44 H 11.474941 6.864969 4.778419 5.186551 7.124942 45 H 4.587305 6.825599 5.997892 7.008170 6.640108 46 H 4.600529 5.593203 4.470933 5.942184 3.822973 47 H 2.674482 8.950905 7.788138 9.076916 8.139954 48 H 2.673190 8.068386 6.704390 8.303160 6.075087 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801582 0.000000 39 H 3.097209 4.633683 2.389004 0.000000 40 H 4.973707 6.199890 5.988072 4.955817 0.000000 41 H 4.461144 6.230691 4.723858 2.501634 4.297755 42 H 6.204789 6.991362 4.582097 5.345880 4.213211 43 H 6.842570 5.654552 6.600924 8.272237 9.366274 44 H 7.148840 8.296946 3.767694 4.597783 6.605421 45 H 7.951035 6.661111 7.482477 9.248828 11.197190 46 H 5.534218 4.945380 4.347677 5.924006 9.469616 47 H 9.689434 8.460522 8.859902 10.691176 13.301844 48 H 7.841340 7.199092 6.451506 8.004087 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127469 0.000000 43 H 10.431395 7.514606 0.000000 44 H 5.501812 4.169017 9.341495 0.000000 45 H 11.600506 9.311764 2.266640 10.393275 0.000000 46 H 8.400483 8.025074 4.774355 7.657014 4.295509 47 H 13.147513 11.272936 4.702306 11.668672 2.461120 48 H 10.446420 10.258396 6.322360 9.332949 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906600773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3131 2891. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000779 -0.000003130 -0.000001961 2 9 0.000000515 -0.000002413 -0.000000108 3 9 -0.000000306 0.000001281 0.000000718 4 8 -0.000000354 0.000001399 0.000000689 5 7 0.000000074 -0.000001145 0.000003056 6 7 0.000000204 -0.000000194 -0.000001579 7 7 -0.000000315 0.000000240 0.000003968 8 7 -0.000000082 -0.000001238 0.000005311 9 7 -0.000000461 0.000002761 -0.000001243 10 6 -0.000000004 0.000000017 0.000000287 11 6 0.000000202 -0.000000476 -0.000001545 12 6 0.000000195 -0.000001404 0.000001490 13 6 -0.000000084 0.000000360 0.000000431 14 6 -0.000000058 0.000001034 -0.000002732 15 6 0.000000267 -0.000001096 -0.000001670 16 6 0.000000173 -0.000000875 0.000000225 17 6 -0.000000477 0.000001927 0.000000677 18 6 0.000000409 -0.000001090 -0.000001730 19 6 0.000000105 -0.000000605 0.000000288 20 6 -0.000000531 0.000002262 0.000000829 21 6 0.000000167 -0.000002000 0.000004021 22 6 0.000000733 -0.000002779 -0.000002016 23 6 -0.000000254 0.000000978 0.000000611 24 6 0.000000111 -0.000000306 -0.000001641 25 6 -0.000000295 0.000000088 0.000005305 26 6 0.000000308 -0.000001160 -0.000002062 27 6 -0.000000227 0.000001310 -0.000001041 28 6 0.000000240 -0.000000350 -0.000001946 29 6 -0.000000421 0.000002127 -0.000001019 30 6 -0.000000147 0.000001279 -0.000001422 31 6 -0.000000422 0.000002077 -0.000001285 32 1 0.000000420 -0.000001431 -0.000001918 33 1 0.000000205 -0.000001423 0.000001594 34 1 0.000000488 -0.000002591 0.000001055 35 1 -0.000000278 0.000002006 -0.000002402 36 1 -0.000000150 0.000001475 -0.000002667 37 1 0.000000111 0.000000663 -0.000004012 38 1 -0.000000437 0.000001546 0.000001893 39 1 -0.000000672 0.000002895 0.000000857 40 1 0.000000334 -0.000001594 0.000000140 41 1 -0.000000808 0.000003477 0.000001065 42 1 0.000000452 -0.000003147 0.000003511 43 1 0.000000928 -0.000003736 -0.000002103 44 1 -0.000000604 0.000001028 0.000006248 45 1 0.000000666 -0.000002385 -0.000002502 46 1 -0.000000365 0.000001955 -0.000000791 47 1 0.000000352 -0.000000992 -0.000002285 48 1 -0.000000682 0.000003374 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006248 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000018 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -2.64D-11 DEPred=-4.38D-11 R= 6.02D-01 Trust test= 6.02D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00210 0.00266 0.00338 0.00459 0.00642 Eigenvalues --- 0.00894 0.00940 0.01309 0.01504 0.01531 Eigenvalues --- 0.01606 0.01845 0.01986 0.02080 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02311 0.02319 0.02490 Eigenvalues --- 0.02508 0.02810 0.02907 0.03034 0.04099 Eigenvalues --- 0.04886 0.05190 0.05317 0.05635 0.05701 Eigenvalues --- 0.05726 0.05850 0.06552 0.06800 0.07268 Eigenvalues --- 0.07776 0.08447 0.08828 0.09228 0.12310 Eigenvalues --- 0.14215 0.15091 0.15337 0.15956 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16038 0.16050 0.16101 0.16328 0.17277 Eigenvalues --- 0.17677 0.20375 0.20504 0.20956 0.22055 Eigenvalues --- 0.22482 0.22772 0.23084 0.23728 0.24096 Eigenvalues --- 0.24269 0.24471 0.24929 0.25011 0.25254 Eigenvalues --- 0.25559 0.25968 0.26702 0.26819 0.28118 Eigenvalues --- 0.28500 0.29229 0.29839 0.31109 0.31724 Eigenvalues --- 0.32635 0.33842 0.34124 0.34307 0.34568 Eigenvalues --- 0.34584 0.34655 0.34977 0.35078 0.35237 Eigenvalues --- 0.35458 0.35479 0.35547 0.35617 0.35696 Eigenvalues --- 0.35751 0.35897 0.35935 0.36271 0.36560 Eigenvalues --- 0.37079 0.39983 0.40724 0.42164 0.42712 Eigenvalues --- 0.42929 0.43541 0.44477 0.45980 0.46147 Eigenvalues --- 0.46618 0.46888 0.47298 0.47560 0.47718 Eigenvalues --- 0.48225 0.49396 0.50244 0.51050 0.52349 Eigenvalues --- 0.52918 0.53417 0.55376 0.56581 0.60660 Eigenvalues --- 0.63585 0.65753 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.96327390D-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: 0.86354 0.13646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 -0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 -0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01976 0.00000 0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 0.00000 0.00000 -0.00000 -0.00000 1.96670 D14 -2.23902 -0.00000 0.00000 -0.00000 -0.00000 -2.23902 D15 -0.16976 0.00000 0.00000 -0.00000 -0.00000 -0.16976 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01910 0.00000 -0.00000 0.00000 0.00000 -3.01910 D19 0.12976 0.00000 -0.00000 0.00000 0.00000 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16422 0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 -0.00000 -0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 0.00000 2.96504 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00000 0.00000 -2.95748 D90 0.18417 0.00000 0.00000 0.00000 0.00000 0.18417 D91 0.19220 0.00000 0.00000 0.00000 0.00000 0.19220 D92 -2.94934 0.00000 0.00000 -0.00000 0.00000 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 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=-1.124501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549766 2.613160 2 9 0 -3.555809 -0.925779 1.739883 3 9 0 -6.938350 -0.987073 -1.492562 4 8 0 -0.783352 0.307717 -1.220963 5 7 0 -2.204892 2.004745 0.785061 6 7 0 1.569474 -1.036502 0.238550 7 7 0 -1.995509 2.742862 -0.324597 8 7 0 -3.831069 3.466074 0.764890 9 7 0 8.697607 0.778780 -1.731844 10 6 0 -1.506805 -0.179099 -0.116110 11 6 0 -0.867423 -1.537313 0.291550 12 6 0 -1.388676 0.834272 1.047758 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783725 -2.490943 -0.902942 15 6 0 0.499034 -1.348828 0.899831 16 6 0 -3.934696 -0.765130 0.452714 17 6 0 -3.419990 -0.236712 -1.803083 18 6 0 2.669534 -0.932278 1.066361 19 6 0 -5.270005 -0.969422 0.152022 20 6 0 -4.751628 -0.432636 -2.158582 21 6 0 -3.307947 2.438367 1.413195 22 6 0 2.416825 -1.173163 2.389462 23 6 0 -5.651476 -0.795732 -1.169783 24 6 0 3.974365 -0.574137 0.479067 25 6 0 -2.994503 3.608086 -0.292229 26 6 0 5.158474 -0.666108 1.222937 27 6 0 4.034980 -0.132610 -0.849034 28 6 0 6.375835 -0.316999 0.660358 29 6 0 5.247864 0.217510 -1.423045 30 6 0 6.421636 0.126960 -0.666856 31 6 0 7.682353 0.487996 -1.256641 32 1 0 -1.519059 -1.968848 1.058450 33 1 0 -0.344505 1.144793 1.133304 34 1 0 -1.720162 0.407369 1.994166 35 1 0 -0.125940 -2.073299 -1.665877 36 1 0 -1.773975 -2.651234 -1.335290 37 1 0 -0.383418 -3.454983 -0.582196 38 1 0 -1.027227 1.242330 -1.341105 39 1 0 -2.694795 0.040885 -2.558926 40 1 0 -5.980315 -1.250635 0.919214 41 1 0 -5.092951 -0.308918 -3.179133 42 1 0 -3.676144 1.985230 2.323174 43 1 0 3.096205 -1.142905 3.228377 44 1 0 -3.115928 4.364879 -1.053826 45 1 0 5.135632 -1.024047 2.246401 46 1 0 3.118267 -0.065519 -1.422775 47 1 0 7.289907 -0.391381 1.238461 48 1 0 5.291614 0.561360 -2.450346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445794 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530783 4.239651 6.295574 0.000000 5 N 4.975749 3.365209 6.045177 2.987442 0.000000 6 N 2.561234 5.341796 8.682295 3.077806 4.877878 7 N 5.885706 4.489492 6.301447 2.864041 1.349073 8 N 7.045476 4.507189 5.880630 4.817407 2.186399 9 N 9.345099 12.849304 15.737174 9.506391 11.256210 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387238 3.818186 12 C 3.569931 2.876331 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953123 4.137477 6.363072 2.816671 5.008021 15 C 1.744472 4.162500 7.821067 2.981011 4.309389 16 C 5.225812 1.351358 3.585428 3.726013 3.282512 17 C 6.219883 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261675 9.942964 4.323409 5.697829 19 C 6.537328 2.337022 2.342722 4.862739 4.317560 20 C 7.374199 4.107457 2.352176 4.144209 4.592572 21 C 5.820736 3.389047 5.775543 4.225168 1.341384 22 C 1.715217 6.012945 10.130352 5.046713 5.833821 23 C 7.481095 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643090 11.097080 5.128707 6.702796 25 C 7.009252 5.000048 6.173348 4.079727 2.086802 26 C 4.698244 8.733464 12.402020 6.498175 7.845021 27 C 4.972982 8.059260 11.025343 4.852683 6.795185 28 C 6.073532 10.008673 13.503762 7.428566 8.890158 29 C 6.290370 9.424217 12.245801 6.035274 7.975807 30 C 6.755828 10.317463 13.431756 7.228523 8.947129 31 C 8.189494 11.716407 14.696817 8.467699 10.209147 32 H 2.789256 2.387613 6.069618 3.304503 4.041602 33 H 3.266068 3.868809 7.410723 2.536899 2.078901 34 H 3.218262 2.282881 6.428937 3.350314 2.061191 35 H 4.400733 4.967897 6.900641 2.509856 5.192261 36 H 4.818384 3.950799 5.428162 3.122467 5.134171 37 H 3.891541 4.674718 7.063036 3.837432 5.915724 38 H 5.159532 4.537281 6.319380 0.973350 2.547303 39 H 6.419172 4.489492 4.494617 2.348395 3.908835 40 H 6.954878 2.580167 2.608440 5.832431 4.986915 41 H 8.326442 5.190380 2.590350 4.773606 5.422984 42 H 5.678574 2.971310 5.834074 4.872700 2.128557 43 H 2.451321 6.819974 11.090710 6.078807 6.631675 44 H 7.964978 5.999114 6.591418 4.682885 3.127576 45 H 4.423837 8.706743 12.639710 6.987889 8.074180 46 H 4.905134 7.435438 10.098993 3.924622 6.123442 47 H 6.774302 10.870445 14.500229 8.468472 9.802969 48 H 7.116545 9.901843 12.364749 6.203299 8.291490 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962695 13.054614 0.000000 10 C 3.213163 2.969874 4.411989 10.375844 0.000000 11 C 2.488390 4.469017 5.834477 10.047299 1.555552 12 C 3.592390 2.427822 3.601621 10.462427 1.547728 13 C 4.647825 3.293980 4.151082 11.798481 1.531824 14 C 2.992648 5.403297 6.895942 10.063489 2.546875 15 C 1.296412 4.946099 6.476980 8.869556 2.534520 16 C 5.515016 4.082973 4.243970 12.912437 2.561572 17 C 5.450016 3.618415 4.524830 12.160282 2.551367 18 C 1.380677 6.099512 7.854567 6.862604 4.405375 19 C 6.840355 4.972981 4.703166 14.202089 3.854631 20 C 6.787284 4.587317 4.959239 13.510424 3.842506 21 C 6.102765 2.198893 1.322927 12.521135 3.526190 22 C 2.315838 6.493848 7.949712 7.761666 4.760349 23 C 7.360943 5.157720 5.021935 14.446147 4.320736 24 C 2.460718 6.876609 8.793736 5.387720 5.527524 25 C 6.533285 1.321987 1.355548 12.115399 4.072718 26 C 3.739938 8.074368 9.904374 4.831552 6.815876 27 C 2.842284 6.701505 8.799431 4.832192 5.590234 28 C 4.878188 8.967290 10.885929 3.509129 7.921990 29 C 4.226582 7.749222 9.887732 3.508719 6.891366 30 C 5.071181 8.820907 10.877386 2.595980 7.953437 31 C 6.475105 9.980688 12.062936 1.158064 9.283666 32 H 3.328744 4.933562 5.913539 10.941456 2.140781 33 H 3.036766 2.721234 4.204783 9.492250 2.159784 34 H 3.998582 3.302576 3.914425 11.070276 2.200621 35 H 2.752493 5.337577 7.093748 9.273278 2.810082 36 H 4.032738 5.492436 6.787035 11.026163 2.769338 37 H 3.215036 6.409249 7.848692 10.085209 3.494375 38 H 3.798847 2.054861 4.152323 9.743713 1.936768 39 H 5.212545 3.575179 4.906199 11.446195 2.725264 40 H 7.583434 5.777003 5.185597 15.052841 4.715123 41 H 7.523154 5.201527 5.603412 13.908890 4.717988 42 H 6.402580 3.226334 2.155260 13.077018 3.916690 43 H 3.358764 7.324504 8.677475 7.724789 5.770807 44 H 7.266233 2.101917 2.151048 12.364442 4.910837 45 H 4.092568 8.464799 10.136952 5.635981 7.100519 46 H 2.470135 5.936640 8.096375 5.651319 4.807448 47 H 5.842890 9.923990 11.780507 3.489069 8.902925 48 H 4.861856 7.898096 10.099428 3.487736 7.226025 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839903 4.494283 17 C 3.548895 3.660674 1.395495 3.583533 4.888895 18 C 3.671031 4.426072 5.880672 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853317 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797945 2.527898 3.431192 6.002857 5.394395 22 C 3.914093 4.506862 6.162547 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161390 6.512909 24 C 4.940221 5.573979 7.020012 5.312580 3.585403 25 C 5.598250 3.473944 4.010395 6.516032 6.180356 26 C 6.159376 6.719152 8.317388 6.569559 4.720264 27 C 5.225675 5.826553 7.025383 5.365123 4.128030 28 C 7.354588 7.858953 9.422857 7.643901 5.971500 29 C 6.589080 7.108370 8.299668 6.632215 5.513670 30 C 7.537820 8.027525 9.414133 7.669835 6.301561 31 C 8.921740 9.365561 10.722734 8.981851 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897503 4.203613 3.034242 35 H 2.160695 4.172804 3.509391 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735668 3.917088 2.133652 3.578356 4.908650 40 H 5.159245 5.044454 3.426079 5.644747 6.480122 41 H 5.604435 5.735429 3.423563 5.339637 6.999262 42 H 4.942137 2.860751 3.752301 6.229771 5.529372 43 H 4.948824 5.364558 7.159267 5.825706 3.494257 44 H 6.457684 4.457044 4.797591 7.243220 7.037839 45 H 6.334158 6.888882 8.583805 6.863595 4.839089 46 H 4.581573 5.217824 6.174404 4.623683 3.728507 47 H 8.291673 8.766779 10.410586 8.612624 6.866392 48 H 7.060889 7.545693 8.551016 6.972858 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402607 4.184859 6.871086 4.129559 4.804629 22 C 6.652767 7.247261 1.368387 8.008433 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745873 1.475047 9.258595 9.117027 25 C 4.534747 4.152853 7.385255 5.131165 4.785206 26 C 9.126270 9.106659 2.508024 10.487709 10.473744 27 C 8.100023 7.516490 2.484482 9.396015 8.888723 28 C 10.322354 10.101147 3.778898 11.675172 11.479557 29 C 9.423559 8.688063 3.763899 10.701177 10.047564 30 C 10.454802 9.913671 4.266649 11.771452 11.286285 31 C 11.808813 11.139382 5.704548 13.109995 12.500598 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123164 4.470966 3.661029 5.449162 5.722546 34 H 2.941937 4.209912 4.682404 4.229709 5.209675 35 H 4.550424 3.773943 4.072068 5.566391 4.932699 36 H 3.379802 2.959412 5.335495 4.154855 3.803474 37 H 4.573612 4.590055 4.289790 5.531349 5.540834 38 H 3.962457 2.850668 4.918420 5.012230 4.164726 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336159 4.693468 7.096412 3.998033 5.204698 43 H 7.568395 8.282365 2.213758 8.915578 9.545276 44 H 5.408978 4.672095 8.125678 5.877830 5.187692 45 H 9.249606 9.498258 2.735426 10.614457 10.840275 46 H 7.331521 6.551545 2.673655 8.582548 7.912738 47 H 11.258278 11.134488 4.655109 12.620058 12.511602 48 H 9.762793 8.771996 4.633949 10.984690 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838806 0.000000 23 C 4.756396 8.826560 0.000000 24 C 7.935985 2.536607 9.768553 0.000000 25 C 2.091640 7.702875 5.217588 8.164007 0.000000 26 C 9.019659 3.022338 11.072350 1.401398 9.329282 27 C 8.102233 3.766834 9.714423 1.400883 7.982259 28 C 10.096259 4.404154 12.175171 2.421992 10.203771 29 C 9.283230 4.948127 10.949264 2.422092 8.983950 30 C 10.214401 5.202875 12.118759 2.791739 10.046006 31 C 11.476875 6.616593 13.395764 4.229655 11.165138 32 H 4.769645 4.230353 4.839224 5.697246 5.924817 33 H 3.245561 3.817826 6.101949 4.694186 3.888759 34 H 2.642639 4.446234 5.187799 5.973820 4.134748 35 H 6.321470 4.870491 5.692963 4.864234 6.511045 36 H 5.984253 5.798385 4.301778 6.375706 6.461947 37 H 6.875030 4.677480 5.930372 5.330649 7.535834 38 H 3.770724 5.622565 5.056355 5.623922 3.250710 39 H 4.679916 7.217279 3.372181 7.354274 4.237058 40 H 4.581955 8.525233 2.163095 9.987344 5.830081 41 H 5.641214 9.388978 2.141594 9.781053 5.299116 42 H 1.081186 6.863243 4.882258 8.275348 3.152559 43 H 7.558675 1.079931 9.797258 2.941661 8.489011 44 H 3.136003 8.552047 5.751031 8.775871 1.080514 45 H 9.163874 2.726649 11.317427 2.162043 9.695380 46 H 7.457103 4.031383 8.803726 2.146765 7.220766 47 H 10.970530 5.067832 13.169758 3.406303 11.140370 48 H 9.612625 5.890392 11.101025 3.406751 9.088440 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805412 6.152854 8.075669 7.531880 8.391884 33 H 5.793978 4.974064 6.893728 6.218469 7.075112 34 H 7.004483 6.441818 8.237045 7.763167 8.570212 35 H 6.184697 4.663342 7.125240 5.846755 6.979250 36 H 7.651411 6.350107 8.709228 7.585750 8.679470 37 H 6.461339 5.534582 7.555023 6.775364 7.690659 38 H 6.962711 5.268636 7.825771 6.358752 7.562024 39 H 8.745065 6.945768 9.631625 8.025413 9.311104 40 H 11.158251 10.231462 12.394077 11.563461 12.578624 41 H 11.162327 9.422291 12.094413 10.502068 11.793525 42 H 9.289273 8.602882 10.445453 9.838541 10.693858 43 H 2.915832 4.304332 4.246505 5.302460 5.276730 44 H 9.947875 8.450138 10.721566 9.342912 10.443889 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400813 3.328654 0.000000 34 H 9.948946 2.561721 1.782501 0.000000 35 H 8.227828 3.061641 4.270750 4.700125 0.000000 36 H 9.964090 2.502123 4.748385 4.521419 1.777446 37 H 9.003256 2.487971 4.909419 4.831386 1.774742 38 H 8.742593 4.038741 2.568720 3.507329 3.451260 39 H 10.468097 4.301952 4.513872 4.670639 3.444754 40 H 13.943661 4.520843 6.127501 4.696106 6.452378 41 H 12.943703 5.786639 6.577092 6.217058 5.483993 42 H 12.003009 4.678384 3.636199 2.534513 6.707320 43 H 6.618759 5.166375 4.632642 5.208072 5.933092 44 H 11.474939 6.864969 4.778419 5.186551 7.124940 45 H 4.587305 6.825599 5.997896 7.008173 6.640106 46 H 4.600529 5.593204 4.470926 5.942180 3.822978 47 H 2.674482 8.950905 7.788141 9.076918 8.139953 48 H 2.673190 8.068387 6.704385 8.303156 6.075089 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801582 0.000000 39 H 3.097209 4.633683 2.389004 0.000000 40 H 4.973707 6.199891 5.988072 4.955817 0.000000 41 H 4.461145 6.230691 4.723858 2.501634 4.297755 42 H 6.204789 6.991362 4.582096 5.345879 4.213210 43 H 6.842570 5.654551 6.600924 8.272238 9.366273 44 H 7.148840 8.296945 3.767694 4.597782 6.605422 45 H 7.951032 6.661106 7.482480 9.248829 11.197190 46 H 5.534221 4.945385 4.347672 5.924006 9.469615 47 H 9.689432 8.460518 8.859904 10.691178 13.301844 48 H 7.841342 7.199095 6.451502 8.004087 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127467 0.000000 43 H 10.431395 7.514608 0.000000 44 H 5.501811 4.169017 9.341496 0.000000 45 H 11.600507 9.311769 2.266642 10.393281 0.000000 46 H 8.400484 8.025068 4.774354 7.657005 4.295509 47 H 13.147514 11.272939 4.702307 11.668676 2.461120 48 H 10.446421 10.258390 6.322359 9.332941 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906987053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000773 -0.000003189 -0.000001992 2 9 0.000000513 -0.000002412 -0.000000108 3 9 -0.000000303 0.000001283 0.000000714 4 8 -0.000000356 0.000001418 0.000000682 5 7 0.000000122 -0.000001128 0.000003005 6 7 0.000000252 -0.000000197 -0.000001562 7 7 -0.000000343 0.000000243 0.000004025 8 7 -0.000000099 -0.000001156 0.000005332 9 7 -0.000000466 0.000002759 -0.000001244 10 6 0.000000009 0.000000012 0.000000296 11 6 0.000000202 -0.000000448 -0.000001547 12 6 0.000000198 -0.000001392 0.000001494 13 6 -0.000000086 0.000000353 0.000000398 14 6 -0.000000051 0.000001009 -0.000002739 15 6 0.000000220 -0.000001090 -0.000001624 16 6 0.000000162 -0.000000885 0.000000248 17 6 -0.000000479 0.000001935 0.000000680 18 6 0.000000450 -0.000001116 -0.000001728 19 6 0.000000109 -0.000000601 0.000000281 20 6 -0.000000547 0.000002252 0.000000832 21 6 0.000000173 -0.000002032 0.000003985 22 6 0.000000727 -0.000002706 -0.000002047 23 6 -0.000000248 0.000000978 0.000000604 24 6 0.000000094 -0.000000319 -0.000001645 25 6 -0.000000285 0.000000024 0.000005291 26 6 0.000000281 -0.000001097 -0.000002080 27 6 -0.000000215 0.000001258 -0.000001031 28 6 0.000000210 -0.000000326 -0.000001916 29 6 -0.000000420 0.000002077 -0.000001019 30 6 -0.000000127 0.000001291 -0.000001450 31 6 -0.000000437 0.000002069 -0.000001274 32 1 0.000000429 -0.000001430 -0.000001906 33 1 0.000000206 -0.000001437 0.000001597 34 1 0.000000486 -0.000002598 0.000001053 35 1 -0.000000279 0.000002007 -0.000002397 36 1 -0.000000155 0.000001477 -0.000002669 37 1 0.000000107 0.000000660 -0.000004014 38 1 -0.000000447 0.000001544 0.000001894 39 1 -0.000000661 0.000002904 0.000000862 40 1 0.000000337 -0.000001596 0.000000143 41 1 -0.000000806 0.000003479 0.000001065 42 1 0.000000440 -0.000003149 0.000003519 43 1 0.000000922 -0.000003728 -0.000002100 44 1 -0.000000613 0.000001038 0.000006258 45 1 0.000000672 -0.000002353 -0.000002482 46 1 -0.000000349 0.000001931 -0.000000805 47 1 0.000000354 -0.000000961 -0.000002271 48 1 -0.000000677 0.000003345 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000044 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= -4.55D-12 DEPred=-1.12D-12 R= 4.04D+00 Trust test= 4.04D+00 RLast= 9.66D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00210 0.00266 0.00338 0.00459 0.00642 Eigenvalues --- 0.00894 0.00940 0.01309 0.01504 0.01531 Eigenvalues --- 0.01606 0.01845 0.01986 0.02080 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02311 0.02319 0.02490 Eigenvalues --- 0.02508 0.02810 0.02907 0.03034 0.04099 Eigenvalues --- 0.04886 0.05190 0.05317 0.05635 0.05701 Eigenvalues --- 0.05726 0.05850 0.06552 0.06800 0.07268 Eigenvalues --- 0.07776 0.08447 0.08828 0.09228 0.12310 Eigenvalues --- 0.14215 0.15091 0.15337 0.15956 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16038 0.16050 0.16101 0.16328 0.17277 Eigenvalues --- 0.17677 0.20375 0.20504 0.20956 0.22055 Eigenvalues --- 0.22482 0.22772 0.23084 0.23728 0.24096 Eigenvalues --- 0.24269 0.24471 0.24929 0.25011 0.25254 Eigenvalues --- 0.25559 0.25968 0.26702 0.26819 0.28118 Eigenvalues --- 0.28500 0.29229 0.29839 0.31109 0.31724 Eigenvalues --- 0.32635 0.33842 0.34124 0.34307 0.34568 Eigenvalues --- 0.34584 0.34655 0.34977 0.35078 0.35237 Eigenvalues --- 0.35458 0.35479 0.35547 0.35617 0.35696 Eigenvalues --- 0.35751 0.35897 0.35935 0.36271 0.36560 Eigenvalues --- 0.37079 0.39983 0.40724 0.42164 0.42712 Eigenvalues --- 0.42929 0.43541 0.44477 0.45980 0.46147 Eigenvalues --- 0.46618 0.46888 0.47298 0.47560 0.47718 Eigenvalues --- 0.48225 0.49396 0.50244 0.51050 0.52349 Eigenvalues --- 0.52918 0.53417 0.55376 0.56581 0.60660 Eigenvalues --- 0.63585 0.65753 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.06857186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09609919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00000 1.05770 D12 3.12696 -0.00000 0.00000 0.00000 0.00000 3.12696 D13 1.96670 -0.00000 0.00000 0.00000 0.00000 1.96670 D14 -2.23902 0.00000 0.00000 0.00000 0.00000 -2.23902 D15 -0.16976 0.00000 0.00000 0.00000 0.00000 -0.16976 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00000 -0.00000 -3.01910 D19 0.12976 -0.00000 0.00000 -0.00000 -0.00000 0.12976 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00731 D29 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20720 D36 1.16423 -0.00000 0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00001 -0.00001 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00001 -0.00001 -1.28327 D65 -2.25645 -0.00000 0.00000 -0.00001 -0.00001 -2.25646 D66 0.88159 -0.00000 0.00000 -0.00001 -0.00001 0.88158 D67 -0.17300 -0.00000 0.00000 -0.00001 -0.00001 -0.17301 D68 2.96504 -0.00000 0.00000 -0.00001 -0.00001 2.96503 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00001 -0.00001 -3.12671 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 0.00000 -0.00007 -0.00007 -2.95756 D90 0.18417 -0.00000 0.00000 -0.00007 -0.00007 0.18410 D91 0.19220 -0.00000 0.00000 -0.00008 -0.00008 0.19212 D92 -2.94933 -0.00000 0.00000 -0.00008 -0.00008 -2.94941 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 0.00000 -0.00001 -0.00001 0.02095 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00001 -0.00001 -3.12070 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00001 0.00001 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01061 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.998047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549763 2.613154 2 9 0 -3.555815 -0.925798 1.739872 3 9 0 -6.938343 -0.987067 -1.492587 4 8 0 -0.783349 0.307737 -1.220951 5 7 0 -2.204901 2.004739 0.785088 6 7 0 1.569476 -1.036503 0.238545 7 7 0 -1.995519 2.742869 -0.324561 8 7 0 -3.831083 3.466064 0.764931 9 7 0 8.697613 0.778750 -1.731859 10 6 0 -1.506806 -0.179092 -0.116105 11 6 0 -0.867422 -1.537309 0.291543 12 6 0 -1.388683 0.834266 1.047775 13 6 0 -2.976215 -0.397389 -0.489827 14 6 0 -0.783721 -2.490929 -0.902958 15 6 0 0.499035 -1.348827 0.899825 16 6 0 -3.934698 -0.765136 0.452703 17 6 0 -3.419984 -0.236692 -1.803086 18 6 0 2.669536 -0.932276 1.066357 19 6 0 -5.270004 -0.969429 0.152004 20 6 0 -4.751620 -0.432616 -2.158592 21 6 0 -3.307959 2.438352 1.413225 22 6 0 2.416824 -1.173157 2.389458 23 6 0 -5.651470 -0.795725 -1.169801 24 6 0 3.974367 -0.574140 0.479062 25 6 0 -2.994514 3.608091 -0.292184 26 6 0 5.158466 -0.666024 1.222961 27 6 0 4.034995 -0.132705 -0.849070 28 6 0 6.375827 -0.316923 0.660379 29 6 0 5.247880 0.217406 -1.423083 30 6 0 6.421641 0.126942 -0.666866 31 6 0 7.682359 0.487972 -1.256654 32 1 0 -1.519057 -1.968852 1.058439 33 1 0 -0.344513 1.144789 1.133327 34 1 0 -1.720170 0.407352 1.994177 35 1 0 -0.125938 -2.073277 -1.665890 36 1 0 -1.773971 -2.651218 -1.335306 37 1 0 -0.383412 -3.454971 -0.582221 38 1 0 -1.027228 1.242351 -1.341084 39 1 0 -2.694787 0.040915 -2.558923 40 1 0 -5.980317 -1.250652 0.919189 41 1 0 -5.092940 -0.308889 -3.179144 42 1 0 -3.676156 1.985204 2.323199 43 1 0 3.096202 -1.142902 3.228375 44 1 0 -3.115941 4.364892 -1.053774 45 1 0 5.135616 -1.023884 2.246452 46 1 0 3.118291 -0.065679 -1.422832 47 1 0 7.289890 -0.391236 1.238505 48 1 0 5.291639 0.561183 -2.450408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445797 0.000000 3 F 8.741559 4.679107 0.000000 4 O 4.530773 4.239651 6.295574 0.000000 5 N 4.975736 3.365208 6.045178 2.987443 0.000000 6 N 2.561233 5.341802 8.682295 3.077807 4.877888 7 N 5.885693 4.489490 6.301445 2.864042 1.349073 8 N 7.045463 4.507187 5.880632 4.817409 2.186399 9 N 9.345101 12.849315 15.737169 9.506394 11.256238 10 C 3.802515 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114332 6.351533 2.387237 3.818186 12 C 3.569919 2.876331 6.369412 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826757 14 C 3.953128 4.137473 6.363068 2.816674 5.008022 15 C 1.744472 4.162504 7.821067 2.981007 4.309390 16 C 5.225813 1.351358 3.585428 3.726013 3.282512 17 C 6.219880 3.611907 3.610861 2.754475 3.633055 18 C 2.534955 6.261681 9.942964 4.323404 5.697833 19 C 6.537331 2.337022 2.342722 4.862739 4.317560 20 C 7.374198 4.107457 2.352176 4.144209 4.592574 21 C 5.820724 3.389046 5.775546 4.225169 1.341384 22 C 1.715217 6.012949 10.130353 5.046703 5.833813 23 C 7.481097 3.588160 1.340464 4.991878 4.852116 24 C 3.980969 7.643098 11.097079 5.128705 6.702808 25 C 7.009239 5.000046 6.173349 4.079730 2.086802 26 C 4.698244 8.733462 12.402018 6.498159 7.844991 27 C 4.972985 8.059280 11.025343 4.852703 6.795252 28 C 6.073532 10.008673 13.503758 7.428553 8.890139 29 C 6.290373 9.424237 12.245800 6.035291 7.975872 30 C 6.755830 10.317474 13.431753 7.228525 8.947152 31 C 8.189496 11.716418 14.696813 8.467701 10.209173 32 H 2.789257 2.387613 6.069621 3.304503 4.041600 33 H 3.266052 3.868809 7.410724 2.536899 2.078901 34 H 3.218252 2.282882 6.428939 3.350314 2.061191 35 H 4.400737 4.967894 6.900633 2.509858 5.192263 36 H 4.818388 3.950793 5.428155 3.122472 5.134171 37 H 3.891550 4.674716 7.063033 3.837434 5.915724 38 H 5.159521 4.537280 6.319377 0.973350 2.547305 39 H 6.419167 4.489492 4.494617 2.348395 3.908837 40 H 6.954883 2.580167 2.608440 5.832431 4.986915 41 H 8.326441 5.190380 2.590350 4.773607 5.422986 42 H 5.678563 2.971310 5.834079 4.872702 2.128557 43 H 2.451320 6.819978 11.090710 6.078796 6.631666 44 H 7.964964 5.999112 6.591418 4.682888 3.127576 45 H 4.423836 8.706734 12.639709 6.987864 8.074115 46 H 4.905139 7.435468 10.098995 3.924664 6.123554 47 H 6.774300 10.870439 14.500224 8.468452 9.802926 48 H 7.116549 9.901869 12.364747 6.203329 8.291587 6 7 8 9 10 6 N 0.000000 7 N 5.225890 0.000000 8 N 7.050973 2.253730 0.000000 9 N 7.614983 10.962724 13.054648 0.000000 10 C 3.213166 2.969874 4.411990 10.375851 0.000000 11 C 2.488390 4.469017 5.834478 10.047297 1.555552 12 C 3.592400 2.427822 3.601621 10.462448 1.547728 13 C 4.647827 3.293979 4.151083 11.798483 1.531824 14 C 2.992645 5.403299 6.895943 10.063477 2.546876 15 C 1.296412 4.946100 6.476982 8.869556 2.534520 16 C 5.515019 4.082971 4.243970 12.912443 2.561572 17 C 5.450016 3.618414 4.524834 12.160278 2.551367 18 C 1.380676 6.099515 7.854571 6.862604 4.405375 19 C 6.840357 4.972979 4.703166 14.202092 3.854631 20 C 6.787283 4.587316 4.959242 13.510418 3.842506 21 C 6.102775 2.198893 1.322927 12.521166 3.526191 22 C 2.315837 6.493838 7.949704 7.761670 4.760344 23 C 7.360943 5.157718 5.021937 14.446144 4.320736 24 C 2.460717 6.876620 8.793749 5.387720 5.527526 25 C 6.533294 1.321987 1.355548 12.115431 4.072719 26 C 3.739943 8.074334 9.904338 4.831552 6.815867 27 C 2.842277 6.701577 8.799506 4.832192 5.590254 28 C 4.878191 8.967267 10.885905 3.509130 7.921983 29 C 4.226576 7.749293 9.887808 3.508719 6.891384 30 C 5.071181 8.820931 10.877413 2.595980 7.953443 31 C 6.475104 9.980715 12.062967 1.158064 9.283672 32 H 3.328744 4.933560 5.913537 10.941454 2.140781 33 H 3.036778 2.721235 4.204783 9.492277 2.159784 34 H 3.998591 3.302576 3.914425 11.070298 2.200621 35 H 2.752490 5.337579 7.093749 9.273266 2.810082 36 H 4.032735 5.492437 6.787035 11.026151 2.769339 37 H 3.215030 6.409251 7.848692 10.085191 3.494375 38 H 3.798852 2.054863 4.152325 9.743725 1.936768 39 H 5.212542 3.575179 4.906202 11.446188 2.725264 40 H 7.583437 5.777001 5.185597 15.052846 4.715123 41 H 7.523151 5.201527 5.603417 13.908880 4.717988 42 H 6.402590 3.226334 2.155260 13.077048 3.916690 43 H 3.358764 7.324493 8.677465 7.724796 5.770802 44 H 7.266243 2.101917 2.151048 12.364476 4.910838 45 H 4.092579 8.464728 10.136874 5.635980 7.100501 46 H 2.470121 5.936766 8.096500 5.651318 4.807485 47 H 5.842896 9.923942 11.780453 3.489070 8.902912 48 H 4.861848 7.898206 10.099544 3.487736 7.226052 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059512 0.000000 15 C 1.507560 2.889855 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839900 4.494285 17 C 3.548895 3.660675 1.395495 3.583531 4.888894 18 C 3.671031 4.426077 5.880673 4.269963 2.216376 19 C 4.441249 4.372685 2.449622 4.853312 5.829665 20 C 4.723400 4.816132 2.436818 4.643005 6.145140 21 C 4.797945 2.527898 3.431194 6.002857 5.394396 22 C 3.914093 4.506855 6.162545 4.777030 2.434703 23 C 5.056936 5.074039 2.788912 5.161385 6.512910 24 C 4.940221 5.573989 7.020013 5.312576 3.585404 25 C 5.598251 3.473945 4.010396 6.516034 6.180357 26 C 6.159383 6.719131 8.317381 6.569581 4.720268 27 C 5.225667 5.826606 7.025395 5.365086 4.128026 28 C 7.354593 7.858940 9.422852 7.643916 5.971503 29 C 6.589073 7.108419 8.299679 6.632181 5.513666 30 C 7.537819 8.027544 9.414136 7.669826 6.301561 31 C 8.921739 9.365581 10.722736 8.981841 7.721682 32 H 1.094982 2.806168 2.643847 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190203 2.642767 34 H 2.721737 1.089870 2.897505 4.203612 3.034245 35 H 2.160695 4.172805 3.509387 1.090494 2.738305 36 H 2.170084 4.239825 2.690719 1.092343 3.443631 37 H 2.162210 4.697340 4.009983 1.092015 2.722318 38 H 3.227618 2.450272 2.685505 3.766779 3.750381 39 H 3.735668 3.917088 2.133652 3.578355 4.908648 40 H 5.159246 5.044454 3.426079 5.644742 6.480125 41 H 5.604435 5.735430 3.423563 5.339634 6.999260 42 H 4.942137 2.860751 3.752304 6.229770 5.529374 43 H 4.948823 5.364551 7.159264 5.825709 3.494256 44 H 6.457685 4.457045 4.797592 7.243223 7.037840 45 H 6.334172 6.888833 8.583793 6.863640 4.839098 46 H 4.581558 5.217913 6.174425 4.623614 3.728499 47 H 8.291680 8.766748 10.410576 8.612652 6.866397 48 H 7.060878 7.545765 8.551032 6.972804 6.151525 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634788 6.767555 0.000000 19 C 1.383907 2.789598 7.992104 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402608 4.184862 6.871091 4.129560 4.804633 22 C 6.652768 7.247256 1.368387 8.008435 8.521722 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911415 7.745870 1.475047 9.258598 9.117023 25 C 4.534746 4.152856 7.385258 5.131164 4.785208 26 C 9.126267 9.106651 2.508024 10.487707 10.473738 27 C 8.100036 7.516493 2.484482 9.396024 8.888723 28 C 10.322352 10.101139 3.778898 11.675170 11.479550 29 C 9.423571 8.688065 3.763899 10.701185 10.047562 30 C 10.454807 9.913667 4.266650 11.771454 11.286280 31 C 11.808818 11.139378 5.704549 13.109998 12.500592 32 H 2.766074 3.847366 4.314958 3.986236 4.812356 33 H 4.123165 4.470966 3.661034 5.449163 5.722546 34 H 2.941939 4.209913 4.682410 4.229710 5.209677 35 H 4.550419 3.773937 4.072068 5.566384 4.932692 36 H 3.379796 2.959411 5.335495 4.154847 3.803471 37 H 4.573610 4.590054 4.289789 5.531346 5.540831 38 H 3.962456 2.850665 4.918418 5.012228 4.164724 39 H 3.355144 1.083636 6.547192 3.873198 2.148269 40 H 2.153577 3.872235 8.656961 1.082684 3.413447 41 H 3.839271 2.167378 8.869550 3.400619 1.083205 42 H 3.336161 4.693472 7.096418 3.998036 5.204702 43 H 7.568396 8.282361 2.213758 8.915580 9.545273 44 H 5.408977 4.672097 8.125680 5.877829 5.187693 45 H 9.249599 9.498248 2.735428 10.614453 10.840270 46 H 7.331543 6.551555 2.673655 8.582562 7.912742 47 H 11.258271 11.134477 4.655109 12.620053 12.511593 48 H 9.762811 8.772002 4.633949 10.984700 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838798 0.000000 23 C 4.756399 8.826559 0.000000 24 C 7.935997 2.536608 9.768552 0.000000 25 C 2.091640 7.702864 5.217589 8.164018 0.000000 26 C 9.019628 3.022334 11.072346 1.401398 9.329245 27 C 8.102301 3.766840 9.714426 1.400883 7.982335 28 C 10.096238 4.404153 12.175167 2.421992 10.203745 29 C 9.283298 4.948133 10.949266 2.422093 8.984027 30 C 10.214426 5.202878 12.118757 2.791740 10.046032 31 C 11.476904 6.616596 13.395761 4.229656 11.165167 32 H 4.769642 4.230354 4.839227 5.697246 5.924817 33 H 3.245560 3.817816 6.101950 4.694199 3.888759 34 H 2.642639 4.446231 5.187801 5.973831 4.134747 35 H 6.321471 4.870493 5.692956 4.864231 6.511047 36 H 5.984252 5.798388 4.301772 6.375703 6.461949 37 H 6.875030 4.677486 5.930369 5.330643 7.535836 38 H 3.770726 5.622555 5.056353 5.623925 3.250713 39 H 4.679920 7.217272 3.372181 7.354269 4.237061 40 H 4.581956 8.525237 2.163095 9.987348 5.830080 41 H 5.641218 9.388974 2.141594 9.781047 5.299118 42 H 1.081186 6.863238 4.882262 8.275361 3.152559 43 H 7.558666 1.079931 9.797258 2.941664 8.488999 44 H 3.136003 8.552036 5.751030 8.775881 1.080514 45 H 9.163804 2.726640 11.317423 2.162044 9.695302 46 H 7.457216 4.031392 8.803732 2.146765 7.220896 47 H 10.970484 5.067827 13.169752 3.406303 11.140315 48 H 9.612727 5.890400 11.101027 3.406752 9.088560 26 27 28 29 30 26 C 0.000000 27 C 2.416593 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400249 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805419 6.152846 8.075674 7.531872 8.391883 33 H 5.793949 4.974131 6.893711 6.218531 7.075135 34 H 7.004466 6.441866 8.237036 7.763212 8.570231 35 H 6.184719 4.663301 7.125255 5.846717 6.979241 36 H 7.651432 6.350072 8.709243 7.585717 8.679461 37 H 6.461371 5.534526 7.555046 6.775312 7.690644 38 H 6.962688 5.268677 7.825754 6.358791 7.562034 39 H 8.745055 6.945769 9.631614 8.025412 9.311097 40 H 11.158250 10.231472 12.394077 11.563470 12.578629 41 H 11.162320 9.422286 12.094404 10.502061 11.793517 42 H 9.289245 8.602946 10.445436 9.838605 10.693883 43 H 2.915824 4.304344 4.246502 5.302472 5.276737 44 H 9.947836 8.450217 10.721537 9.342993 10.443915 45 H 1.084491 3.404089 2.133904 3.875421 3.386102 46 H 3.394546 1.083532 3.874846 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400838 3.328651 0.000000 34 H 9.948967 2.561717 1.782501 0.000000 35 H 8.227817 3.061642 4.270754 4.700126 0.000000 36 H 9.964079 2.502123 4.748386 4.521416 1.777446 37 H 9.003239 2.487972 4.909420 4.831385 1.774742 38 H 8.742604 4.038741 2.568722 3.507330 3.451261 39 H 10.468091 4.301954 4.513872 4.670640 3.444749 40 H 13.943666 4.520846 6.127502 4.696108 6.452372 41 H 12.943694 5.786642 6.577092 6.217059 5.483986 42 H 12.003038 4.678381 3.636198 2.534513 6.707320 43 H 6.618766 5.166375 4.632631 5.208068 5.933095 44 H 11.474970 6.864969 4.778419 5.186551 7.124943 45 H 4.587304 6.825614 5.997833 7.008129 6.640150 46 H 4.600528 5.593189 4.471039 5.942256 3.822898 47 H 2.674482 8.950913 7.788103 9.076892 8.139981 48 H 2.673190 8.068374 6.704474 8.303221 6.075031 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964535 4.801583 0.000000 39 H 3.097212 4.633683 2.389002 0.000000 40 H 4.973699 6.199887 5.988071 4.955817 0.000000 41 H 4.461143 6.230689 4.723856 2.501634 4.297755 42 H 6.204787 6.991361 4.582098 5.345883 4.213213 43 H 6.842572 5.654557 6.600914 8.272230 9.366277 44 H 7.148843 8.296947 3.767696 4.597785 6.605420 45 H 7.951075 6.661174 7.482438 9.248818 11.197188 46 H 5.534158 4.945285 4.347753 5.924014 9.469630 47 H 9.689459 8.460561 8.859873 10.691165 13.301841 48 H 7.841290 7.199016 6.451564 8.004090 11.903526 41 42 43 44 45 41 H 0.000000 42 H 6.127472 0.000000 43 H 10.431391 7.514601 0.000000 44 H 5.501814 4.169017 9.341483 0.000000 45 H 11.600502 9.311704 2.266615 10.393199 0.000000 46 H 8.400482 8.025171 4.774371 7.657141 4.295509 47 H 13.147505 11.272897 4.702298 11.668617 2.461118 48 H 10.446414 10.258485 6.322375 9.333070 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484414 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617287 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5903891283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000854 -0.000002997 -0.000001856 2 9 0.000000508 -0.000002414 -0.000000093 3 9 -0.000000331 0.000001284 0.000000709 4 8 -0.000000453 0.000001406 0.000000719 5 7 -0.000000159 -0.000001228 0.000003156 6 7 -0.000000086 -0.000000300 -0.000001657 7 7 -0.000000051 0.000000386 0.000004043 8 7 0.000000088 -0.000001237 0.000005545 9 7 -0.000000550 0.000002744 -0.000001194 10 6 -0.000000006 0.000000031 0.000000267 11 6 0.000000212 -0.000000615 -0.000001533 12 6 0.000000188 -0.000001427 0.000001407 13 6 -0.000000093 0.000000377 0.000000502 14 6 -0.000000067 0.000001081 -0.000002731 15 6 0.000000481 -0.000001030 -0.000001856 16 6 0.000000258 -0.000000829 0.000000107 17 6 -0.000000463 0.000001940 0.000000731 18 6 0.000000206 -0.000001002 -0.000001707 19 6 0.000000075 -0.000000611 0.000000287 20 6 -0.000000453 0.000002284 0.000000823 21 6 0.000000100 -0.000001946 0.000003924 22 6 0.000000706 -0.000002933 -0.000001802 23 6 -0.000000272 0.000000946 0.000000673 24 6 0.000000273 -0.000000286 -0.000001630 25 6 -0.000000540 -0.000000060 0.000005098 26 6 0.000000392 -0.000001191 -0.000001986 27 6 -0.000000251 0.000001348 -0.000001132 28 6 0.000000257 -0.000000341 -0.000001981 29 6 -0.000000383 0.000002162 -0.000001060 30 6 -0.000000242 0.000001249 -0.000001330 31 6 -0.000000237 0.000002106 -0.000001386 32 1 0.000000439 -0.000001455 -0.000001940 33 1 0.000000217 -0.000001403 0.000001597 34 1 0.000000483 -0.000002568 0.000001038 35 1 -0.000000294 0.000001991 -0.000002385 36 1 -0.000000133 0.000001464 -0.000002665 37 1 0.000000116 0.000000665 -0.000004009 38 1 -0.000000390 0.000001546 0.000001881 39 1 -0.000000685 0.000002883 0.000000856 40 1 0.000000338 -0.000001591 0.000000134 41 1 -0.000000820 0.000003473 0.000001058 42 1 0.000000496 -0.000003119 0.000003431 43 1 0.000000942 -0.000003752 -0.000002112 44 1 -0.000000584 0.000001025 0.000006248 45 1 0.000000645 -0.000002392 -0.000002538 46 1 -0.000000406 0.000001955 -0.000000781 47 1 0.000000349 -0.000000988 -0.000002306 48 1 -0.000000675 0.000003369 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006248 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000047 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= 2.00D-11 DEPred=-3.00D-11 R=-6.67D-01 Trust test=-6.67D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00266 0.00338 0.00459 0.00642 Eigenvalues --- 0.00894 0.00940 0.01309 0.01504 0.01531 Eigenvalues --- 0.01606 0.01845 0.01986 0.02080 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02311 0.02319 0.02490 Eigenvalues --- 0.02508 0.02810 0.02907 0.03034 0.04099 Eigenvalues --- 0.04886 0.05190 0.05317 0.05635 0.05701 Eigenvalues --- 0.05726 0.05850 0.06552 0.06800 0.07268 Eigenvalues --- 0.07776 0.08447 0.08828 0.09228 0.12310 Eigenvalues --- 0.14215 0.15091 0.15337 0.15956 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16038 0.16050 0.16101 0.16328 0.17277 Eigenvalues --- 0.17677 0.20375 0.20504 0.20956 0.22055 Eigenvalues --- 0.22482 0.22772 0.23084 0.23728 0.24096 Eigenvalues --- 0.24269 0.24471 0.24929 0.25011 0.25254 Eigenvalues --- 0.25559 0.25968 0.26702 0.26819 0.28118 Eigenvalues --- 0.28500 0.29229 0.29839 0.31109 0.31724 Eigenvalues --- 0.32635 0.33842 0.34124 0.34307 0.34568 Eigenvalues --- 0.34584 0.34655 0.34977 0.35078 0.35237 Eigenvalues --- 0.35458 0.35479 0.35547 0.35617 0.35696 Eigenvalues --- 0.35751 0.35897 0.35935 0.36271 0.36560 Eigenvalues --- 0.37079 0.39983 0.40724 0.42164 0.42712 Eigenvalues --- 0.42929 0.43541 0.44477 0.45980 0.46147 Eigenvalues --- 0.46618 0.46888 0.47298 0.47560 0.47718 Eigenvalues --- 0.48225 0.49396 0.50244 0.51050 0.52349 Eigenvalues --- 0.52918 0.53417 0.55376 0.56581 0.60660 Eigenvalues --- 0.63585 0.65753 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.90789592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09609919D-03 Quartic linear search produced a step of -0.74097. Iteration 1 RMS(Cart)= 0.00003727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 -0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 0.00000 2.12739 A43 2.06358 0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A78 2.08709 0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 -0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 0.00000 -0.00000 -1.01976 D11 1.05770 -0.00000 -0.00000 0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 -0.00000 0.00000 -0.00000 3.12696 D13 1.96670 0.00000 -0.00000 0.00000 0.00000 1.96670 D14 -2.23902 0.00000 -0.00000 0.00000 0.00000 -2.23902 D15 -0.16976 0.00000 -0.00000 0.00000 0.00000 -0.16976 D16 -0.01977 0.00000 0.00000 -0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 0.00000 0.00000 -0.00000 -0.00000 -3.01910 D19 0.12976 0.00000 0.00000 -0.00000 -0.00000 0.12975 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00731 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 -0.00000 0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00000 0.00000 1.22382 D32 -3.00989 0.00000 0.00000 -0.00000 0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 0.00000 -0.84227 D35 1.20720 0.00000 0.00000 -0.00000 0.00000 1.20721 D36 1.16422 0.00000 0.00000 -0.00000 0.00000 1.16422 D37 -2.96542 0.00000 0.00000 -0.00000 0.00000 -2.96542 D38 -0.91595 0.00000 0.00000 -0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 -0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 -0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99528 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00001 -0.00001 0.00000 1.86188 D64 -1.28327 0.00000 0.00001 -0.00000 0.00000 -1.28327 D65 -2.25646 0.00000 0.00001 -0.00001 0.00000 -2.25646 D66 0.88158 -0.00000 0.00001 -0.00000 0.00000 0.88158 D67 -0.17301 0.00000 0.00001 -0.00001 0.00000 -0.17301 D68 2.96503 -0.00000 0.00001 -0.00000 0.00000 2.96503 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12671 -0.00000 0.00000 0.00000 0.00001 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95756 0.00000 0.00006 0.00001 0.00006 -2.95749 D90 0.18410 0.00000 0.00006 0.00001 0.00006 0.18416 D91 0.19212 0.00000 0.00006 0.00001 0.00007 0.19219 D92 -2.94941 0.00000 0.00006 0.00001 0.00007 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13353 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02095 0.00000 0.00001 0.00000 0.00001 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00001 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D106 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01061 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.337034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549757 2.613159 2 9 0 -3.555811 -0.925786 1.739879 3 9 0 -6.938348 -0.987071 -1.492571 4 8 0 -0.783351 0.307722 -1.220960 5 7 0 -2.204894 2.004742 0.785069 6 7 0 1.569475 -1.036506 0.238548 7 7 0 -1.995512 2.742863 -0.324586 8 7 0 -3.831071 3.466071 0.764905 9 7 0 8.697609 0.778769 -1.731848 10 6 0 -1.506805 -0.179098 -0.116109 11 6 0 -0.867423 -1.537313 0.291548 12 6 0 -1.388678 0.834269 1.047763 13 6 0 -2.976215 -0.397395 -0.489825 14 6 0 -0.783724 -2.490941 -0.902946 15 6 0 0.499034 -1.348828 0.899829 16 6 0 -3.934697 -0.765133 0.452710 17 6 0 -3.419988 -0.236706 -1.803085 18 6 0 2.669534 -0.932275 1.066360 19 6 0 -5.270005 -0.969424 0.152016 20 6 0 -4.751626 -0.432630 -2.158585 21 6 0 -3.307949 2.438363 1.413206 22 6 0 2.416823 -1.173152 2.389462 23 6 0 -5.651474 -0.795730 -1.169790 24 6 0 3.974365 -0.574137 0.479065 25 6 0 -2.994506 3.608087 -0.292214 26 6 0 5.158472 -0.666088 1.222942 27 6 0 4.034983 -0.132633 -0.849044 28 6 0 6.375833 -0.316982 0.660363 29 6 0 5.247868 0.217483 -1.423055 30 6 0 6.421637 0.126954 -0.666859 31 6 0 7.682355 0.487987 -1.256645 32 1 0 -1.519058 -1.968850 1.058447 33 1 0 -0.344507 1.144790 1.133310 34 1 0 -1.720164 0.407362 1.994169 35 1 0 -0.125940 -2.073295 -1.665881 36 1 0 -1.773974 -2.651232 -1.335294 37 1 0 -0.383416 -3.454981 -0.582203 38 1 0 -1.027227 1.242335 -1.341099 39 1 0 -2.694792 0.040894 -2.558925 40 1 0 -5.980316 -1.250641 0.919205 41 1 0 -5.092948 -0.308909 -3.179137 42 1 0 -3.676145 1.985222 2.323183 43 1 0 3.096201 -1.142888 3.228378 44 1 0 -3.115932 4.364883 -1.053809 45 1 0 5.135628 -1.024008 2.246413 46 1 0 3.118273 -0.065558 -1.422790 47 1 0 7.289903 -0.391347 1.238471 48 1 0 5.291621 0.561314 -2.450362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530777 4.239651 6.295574 0.000000 5 N 4.975737 3.365209 6.045177 2.987443 0.000000 6 N 2.561234 5.341798 8.682296 3.077807 4.877882 7 N 5.885695 4.489491 6.301445 2.864041 1.349073 8 N 7.045464 4.507189 5.880633 4.817409 2.186399 9 N 9.345100 12.849307 15.737172 9.506392 11.256219 10 C 3.802516 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114331 6.351534 2.387238 3.818186 12 C 3.569921 2.876331 6.369412 2.406403 1.450939 13 C 4.990431 2.363622 4.129371 2.416693 2.826757 14 C 3.953128 4.137475 6.363072 2.816673 5.008022 15 C 1.744472 4.162501 7.821067 2.981009 4.309389 16 C 5.225810 1.351358 3.585428 3.726013 3.282512 17 C 6.219880 3.611907 3.610861 2.754474 3.633054 18 C 2.534955 6.261676 9.942963 4.323406 5.697828 19 C 6.537327 2.337022 2.342722 4.862739 4.317560 20 C 7.374198 4.107457 2.352176 4.144209 4.592572 21 C 5.820724 3.389048 5.775545 4.225169 1.341384 22 C 1.715217 6.012944 10.130351 5.046706 5.833811 23 C 7.481094 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643093 11.097079 5.128706 6.702798 25 C 7.009241 5.000047 6.173348 4.079729 2.086802 26 C 4.698244 8.733464 12.402019 6.498170 7.845013 27 C 4.972983 8.059266 11.025343 4.852688 6.795202 28 C 6.073532 10.008673 13.503760 7.428562 8.890153 29 C 6.290370 9.424223 12.245801 6.035278 7.975824 30 C 6.755829 10.317467 13.431755 7.228524 8.947135 31 C 8.189495 11.716411 14.696816 8.467700 10.209155 32 H 2.789257 2.387613 6.069619 3.304503 4.041601 33 H 3.266055 3.868809 7.410723 2.536899 2.078901 34 H 3.218251 2.282881 6.428938 3.350314 2.061191 35 H 4.400736 4.967896 6.900639 2.509857 5.192262 36 H 4.818387 3.950797 5.428161 3.122469 5.134172 37 H 3.891549 4.674717 7.063036 3.837433 5.915724 38 H 5.159524 4.537280 6.319378 0.973350 2.547304 39 H 6.419168 4.489492 4.494617 2.348395 3.908836 40 H 6.954878 2.580167 2.608440 5.832431 4.986915 41 H 8.326441 5.190380 2.590350 4.773606 5.422984 42 H 5.678562 2.971312 5.834079 4.872702 2.128557 43 H 2.451321 6.819973 11.090708 6.078799 6.631662 44 H 7.964966 5.999113 6.591417 4.682887 3.127575 45 H 4.423837 8.706740 12.639709 6.987881 8.074163 46 H 4.905135 7.435446 10.098993 3.924632 6.123470 47 H 6.774301 10.870444 14.500227 8.468467 9.802958 48 H 7.116546 9.901850 12.364748 6.203307 8.291516 6 7 8 9 10 6 N 0.000000 7 N 5.225886 0.000000 8 N 7.050968 2.253730 0.000000 9 N 7.614984 10.962705 13.054623 0.000000 10 C 3.213165 2.969874 4.411990 10.375846 0.000000 11 C 2.488390 4.469017 5.834478 10.047298 1.555552 12 C 3.592394 2.427822 3.601621 10.462433 1.547728 13 C 4.647826 3.293980 4.151084 11.798481 1.531824 14 C 2.992646 5.403298 6.895944 10.063486 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515017 4.082972 4.243971 12.912439 2.561572 17 C 5.450017 3.618414 4.524834 12.160281 2.551367 18 C 1.380677 6.099511 7.854565 6.862604 4.405374 19 C 6.840356 4.972979 4.703168 14.202090 3.854631 20 C 6.787284 4.587316 4.959243 13.510422 3.842506 21 C 6.102769 2.198893 1.322927 12.521144 3.526191 22 C 2.315838 6.493838 7.949701 7.761667 4.760345 23 C 7.360943 5.157719 5.021938 14.446146 4.320736 24 C 2.460718 6.876611 8.793738 5.387720 5.527524 25 C 6.533289 1.321987 1.355548 12.115409 4.072719 26 C 3.739939 8.074359 9.904364 4.831552 6.815873 27 C 2.842283 6.701523 8.799450 4.832192 5.590239 28 C 4.878188 8.967285 10.885922 3.509130 7.921988 29 C 4.226581 7.749241 9.887751 3.508719 6.891371 30 C 5.071181 8.820915 10.877393 2.595980 7.953439 31 C 6.475105 9.980697 12.062944 1.158064 9.283668 32 H 3.328744 4.933561 5.913539 10.941455 2.140781 33 H 3.036771 2.721235 4.204783 9.492258 2.159784 34 H 3.998586 3.302576 3.914424 11.070282 2.200621 35 H 2.752492 5.337579 7.093750 9.273275 2.810083 36 H 4.032737 5.492437 6.787038 11.026160 2.769338 37 H 3.215033 6.409250 7.848694 10.085204 3.494375 38 H 3.798850 2.054862 4.152325 9.743717 1.936768 39 H 5.212545 3.575178 4.906202 11.446193 2.725264 40 H 7.583436 5.777002 5.185599 15.052843 4.715123 41 H 7.523154 5.201526 5.603416 13.908887 4.717988 42 H 6.402583 3.226334 2.155260 13.077026 3.916691 43 H 3.358764 7.324491 8.677460 7.724790 5.770802 44 H 7.266238 2.101917 2.151048 12.364453 4.910838 45 H 4.092570 8.464780 10.136930 5.635981 7.100514 46 H 2.470133 5.936672 8.096406 5.651318 4.807458 47 H 5.842891 9.923979 11.780492 3.489070 8.902921 48 H 4.861855 7.898126 10.099459 3.487736 7.226032 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839902 4.494284 17 C 3.548895 3.660674 1.395495 3.583534 4.888895 18 C 3.671031 4.426072 5.880671 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853316 5.829664 20 C 4.723401 4.816131 2.436818 4.643008 6.145140 21 C 4.797946 2.527898 3.431194 6.002858 5.394394 22 C 3.914093 4.506853 6.162544 4.777030 2.434704 23 C 5.056936 5.074038 2.788912 5.161389 6.512909 24 C 4.940221 5.573981 7.020011 5.312579 3.585403 25 C 5.598251 3.473945 4.010396 6.516034 6.180356 26 C 6.159377 6.719146 8.317386 6.569564 4.720264 27 C 5.225673 5.826566 7.025386 5.365115 4.128029 28 C 7.354589 7.858949 9.422855 7.643905 5.971500 29 C 6.589078 7.108383 8.299671 6.632207 5.513669 30 C 7.537819 8.027530 9.414134 7.669833 6.301561 31 C 8.921740 9.365567 10.722735 8.981848 7.721682 32 H 1.094982 2.806169 2.643846 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190202 2.642765 34 H 2.721737 1.089870 2.897504 4.203613 3.034242 35 H 2.160695 4.172804 3.509390 1.090494 2.738305 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227618 2.450271 2.685505 3.766778 3.750382 39 H 3.735668 3.917088 2.133652 3.578357 4.908649 40 H 5.159246 5.044454 3.426079 5.644746 6.480123 41 H 5.604435 5.735429 3.423563 5.339637 6.999261 42 H 4.942138 2.860751 3.752304 6.229771 5.529372 43 H 4.948824 5.364548 7.159262 5.825710 3.494256 44 H 6.457685 4.457045 4.797592 7.243223 7.037839 45 H 6.334161 6.888869 8.583801 6.863605 4.839091 46 H 4.581570 5.217846 6.174409 4.623667 3.728506 47 H 8.291674 8.766771 10.410583 8.612631 6.866393 48 H 7.060887 7.545712 8.551020 6.972845 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767556 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402609 4.184862 6.871085 4.129561 4.804632 22 C 6.652765 7.247257 1.368387 8.008432 8.521723 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745872 1.475047 9.258596 9.117025 25 C 4.534746 4.152855 7.385253 5.131164 4.785207 26 C 9.126269 9.106656 2.508024 10.487708 10.473741 27 C 8.100026 7.516490 2.484482 9.396017 8.888723 28 C 10.322353 10.101145 3.778898 11.675172 11.479555 29 C 9.423562 8.688063 3.763899 10.701180 10.047563 30 C 10.454803 9.913670 4.266649 11.771452 11.286283 31 C 11.808815 11.139381 5.704548 13.109996 12.500596 32 H 2.766073 3.847365 4.314957 3.986235 4.812355 33 H 4.123165 4.470966 3.661028 5.449162 5.722546 34 H 2.941938 4.209912 4.682404 4.229709 5.209675 35 H 4.550423 3.773942 4.072068 5.566389 4.932698 36 H 3.379801 2.959413 5.335496 4.154853 3.803474 37 H 4.573612 4.590056 4.289792 5.531349 5.540834 38 H 3.962456 2.850666 4.918418 5.012229 4.164725 39 H 3.355144 1.083636 6.547194 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839271 2.167378 8.869552 3.400619 1.083205 42 H 3.336162 4.693471 7.096410 3.998036 5.204702 43 H 7.568392 8.282361 2.213758 8.915576 9.545273 44 H 5.408977 4.672097 8.125676 5.877829 5.187692 45 H 9.249604 9.498254 2.735426 10.614455 10.840273 46 H 7.331527 6.551547 2.673655 8.582551 7.912739 47 H 11.258276 11.134484 4.655108 12.620057 12.511599 48 H 9.762798 8.771997 4.633949 10.984693 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838795 0.000000 23 C 4.756399 8.826558 0.000000 24 C 7.935986 2.536607 9.768552 0.000000 25 C 2.091640 7.702864 5.217588 8.164009 0.000000 26 C 9.019650 3.022337 11.072348 1.401398 9.329272 27 C 8.102249 3.766834 9.714424 1.400883 7.982278 28 C 10.096253 4.404154 12.175170 2.421992 10.203765 29 C 9.283247 4.948128 10.949265 2.422092 8.983970 30 C 10.214408 5.202876 12.118758 2.791740 10.046014 31 C 11.476883 6.616594 13.395763 4.229655 11.165147 32 H 4.769644 4.230354 4.839226 5.697246 5.924817 33 H 3.245560 3.817815 6.101949 4.694189 3.888759 34 H 2.642639 4.446227 5.187800 5.973822 4.134747 35 H 6.321472 4.870493 5.692961 4.864234 6.511047 36 H 5.984254 5.798388 4.301777 6.375705 6.461949 37 H 6.875031 4.677486 5.930372 5.330648 7.535836 38 H 3.770725 5.622557 5.056354 5.623922 3.250712 39 H 4.679919 7.217275 3.372181 7.354272 4.237060 40 H 4.581957 8.525233 2.163095 9.987345 5.830080 41 H 5.641217 9.388975 2.141594 9.781051 5.299117 42 H 1.081186 6.863233 4.882262 8.275349 3.152559 43 H 7.558660 1.079931 9.797256 2.941661 8.488996 44 H 3.136003 8.552036 5.751030 8.775872 1.080514 45 H 9.163854 2.726648 11.317425 2.162044 9.695360 46 H 7.457131 4.031384 8.803727 2.146765 7.220798 47 H 10.970517 5.067831 13.169756 3.406303 11.140356 48 H 9.612651 5.890394 11.101025 3.406751 9.088472 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152852 8.075670 7.531878 8.391884 33 H 5.793970 4.974080 6.893723 6.218485 7.075119 34 H 7.004478 6.441830 8.237043 7.763179 8.570217 35 H 6.184702 4.663332 7.125243 5.846746 6.979248 36 H 7.651416 6.350099 8.709231 7.585742 8.679467 37 H 6.461346 5.534569 7.555029 6.775351 7.690655 38 H 6.962705 5.268646 7.825766 6.358762 7.562027 39 H 8.745062 6.945768 9.631622 8.025412 9.311101 40 H 11.158250 10.231465 12.394077 11.563463 12.578625 41 H 11.162324 9.422289 12.094410 10.502065 11.793523 42 H 9.289264 8.602897 10.445447 9.838557 10.693864 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947865 8.450158 10.721559 9.342934 10.443897 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400821 3.328653 0.000000 34 H 9.948953 2.561719 1.782501 0.000000 35 H 8.227825 3.061642 4.270751 4.700125 0.000000 36 H 9.964087 2.502123 4.748385 4.521418 1.777446 37 H 9.003251 2.487971 4.909419 4.831386 1.774742 38 H 8.742596 4.038741 2.568721 3.507329 3.451261 39 H 10.468095 4.301953 4.513871 4.670639 3.444753 40 H 13.943663 4.520845 6.127502 4.696107 6.452376 41 H 12.943700 5.786640 6.577092 6.217058 5.483992 42 H 12.003017 4.678384 3.636198 2.534513 6.707321 43 H 6.618760 5.166376 4.632629 5.208063 5.933095 44 H 11.474949 6.864969 4.778419 5.186551 7.124943 45 H 4.587305 6.825602 5.997879 7.008161 6.640116 46 H 4.600529 5.593201 4.470954 5.942199 3.822959 47 H 2.674482 8.950906 7.788131 9.076911 8.139959 48 H 2.673190 8.068384 6.704408 8.303173 6.075075 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964533 4.801583 0.000000 39 H 3.097212 4.633685 2.389003 0.000000 40 H 4.973705 6.199890 5.988071 4.955817 0.000000 41 H 4.461146 6.230692 4.723857 2.501634 4.297755 42 H 6.204790 6.991363 4.582098 5.345882 4.213214 43 H 6.842573 5.654559 6.600915 8.272232 9.366272 44 H 7.148842 8.296947 3.767695 4.597784 6.605421 45 H 7.951042 6.661122 7.482468 9.248825 11.197189 46 H 5.534206 4.945362 4.347692 5.924007 9.469619 47 H 9.689438 8.460528 8.859896 10.691174 13.301843 48 H 7.841330 7.199076 6.451519 8.004088 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127471 0.000000 43 H 10.431392 7.514594 0.000000 44 H 5.501812 4.169017 9.341481 0.000000 45 H 11.600505 9.311750 2.266638 10.393259 0.000000 46 H 8.400483 8.025093 4.774357 7.657040 4.295509 47 H 13.147511 11.272927 4.702305 11.668662 2.461119 48 H 10.446419 10.258415 6.322362 9.332976 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617288 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907680201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3383 455. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000832 -0.000003108 -0.000001920 2 9 0.000000532 -0.000002414 -0.000000072 3 9 -0.000000298 0.000001282 0.000000729 4 8 -0.000000338 0.000001363 0.000000715 5 7 -0.000000060 -0.000001245 0.000003302 6 7 -0.000000052 -0.000000167 -0.000001620 7 7 -0.000000146 0.000000298 0.000003755 8 7 0.000000078 -0.000001442 0.000005303 9 7 -0.000000507 0.000002741 -0.000001222 10 6 0.000000065 -0.000000006 0.000000257 11 6 0.000000189 -0.000000558 -0.000001545 12 6 0.000000216 -0.000001450 0.000001453 13 6 -0.000000040 0.000000405 0.000000406 14 6 -0.000000062 0.000001070 -0.000002742 15 6 0.000000514 -0.000000992 -0.000001775 16 6 0.000000099 -0.000000897 0.000000254 17 6 -0.000000530 0.000001932 0.000000617 18 6 0.000000115 -0.000001091 -0.000001813 19 6 0.000000076 -0.000000602 0.000000262 20 6 -0.000000536 0.000002257 0.000000878 21 6 0.000000041 -0.000001827 0.000003983 22 6 0.000000741 -0.000002911 -0.000001764 23 6 -0.000000213 0.000000983 0.000000587 24 6 0.000000267 -0.000000303 -0.000001637 25 6 -0.000000517 0.000000234 0.000005397 26 6 0.000000497 -0.000001081 -0.000001937 27 6 -0.000000243 0.000001270 -0.000001246 28 6 0.000000213 -0.000000328 -0.000002016 29 6 -0.000000276 0.000002132 -0.000000977 30 6 -0.000000167 0.000001269 -0.000001422 31 6 -0.000000451 0.000002083 -0.000001272 32 1 0.000000423 -0.000001449 -0.000001923 33 1 0.000000226 -0.000001398 0.000001596 34 1 0.000000474 -0.000002586 0.000001064 35 1 -0.000000290 0.000002000 -0.000002384 36 1 -0.000000148 0.000001475 -0.000002664 37 1 0.000000106 0.000000677 -0.000004007 38 1 -0.000000443 0.000001565 0.000001889 39 1 -0.000000667 0.000002885 0.000000871 40 1 0.000000343 -0.000001592 0.000000142 41 1 -0.000000803 0.000003474 0.000001074 42 1 0.000000497 -0.000003131 0.000003441 43 1 0.000000943 -0.000003755 -0.000002105 44 1 -0.000000568 0.000000989 0.000006245 45 1 0.000000636 -0.000002352 -0.000002517 46 1 -0.000000399 0.000001932 -0.000000779 47 1 0.000000329 -0.000000968 -0.000002288 48 1 -0.000000697 0.000003338 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000041 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= 1.55D-11 DEPred=-1.34D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00266 0.00338 0.00459 0.00642 Eigenvalues --- 0.00894 0.00940 0.01309 0.01504 0.01531 Eigenvalues --- 0.01606 0.01845 0.01986 0.02080 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02311 0.02319 0.02490 Eigenvalues --- 0.02508 0.02810 0.02907 0.03034 0.04099 Eigenvalues --- 0.04886 0.05190 0.05317 0.05635 0.05701 Eigenvalues --- 0.05726 0.05850 0.06552 0.06800 0.07268 Eigenvalues --- 0.07776 0.08447 0.08828 0.09228 0.12310 Eigenvalues --- 0.14215 0.15091 0.15337 0.15956 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16038 0.16050 0.16101 0.16328 0.17277 Eigenvalues --- 0.17677 0.20375 0.20504 0.20956 0.22055 Eigenvalues --- 0.22482 0.22772 0.23084 0.23728 0.24096 Eigenvalues --- 0.24269 0.24471 0.24929 0.25011 0.25254 Eigenvalues --- 0.25559 0.25968 0.26702 0.26819 0.28118 Eigenvalues --- 0.28500 0.29229 0.29839 0.31109 0.31724 Eigenvalues --- 0.32635 0.33842 0.34124 0.34307 0.34568 Eigenvalues --- 0.34584 0.34655 0.34977 0.35078 0.35237 Eigenvalues --- 0.35458 0.35479 0.35547 0.35617 0.35696 Eigenvalues --- 0.35751 0.35897 0.35935 0.36271 0.36560 Eigenvalues --- 0.37079 0.39983 0.40724 0.42164 0.42712 Eigenvalues --- 0.42929 0.43541 0.44477 0.45980 0.46147 Eigenvalues --- 0.46618 0.46888 0.47298 0.47560 0.47718 Eigenvalues --- 0.48225 0.49396 0.50244 0.51050 0.52349 Eigenvalues --- 0.52918 0.53417 0.55376 0.56581 0.60660 Eigenvalues --- 0.63585 0.65753 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.57546391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09609919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00001 0.00001 3.12667 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02898 -0.00000 0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 0.00000 -0.00001 -0.00001 1.96669 D14 -2.23902 -0.00000 0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16976 -0.00000 0.00000 -0.00001 -0.00001 -0.16977 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12975 -0.00000 0.00000 0.00000 0.00000 0.12976 D20 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00731 D29 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20720 D36 1.16422 0.00000 0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95864 0.00000 0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28327 -0.00000 0.00000 -0.00000 -0.00000 -1.28327 D65 -2.25646 -0.00000 0.00000 -0.00000 -0.00000 -2.25646 D66 0.88158 -0.00000 0.00000 -0.00000 -0.00000 0.88158 D67 -0.17301 -0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96503 -0.00000 0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00001 -0.00001 -3.12671 D87 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00006 -0.00006 -2.95756 D90 0.18416 -0.00000 0.00000 -0.00006 -0.00006 0.18410 D91 0.19219 -0.00000 0.00000 -0.00007 -0.00007 0.19212 D92 -2.94934 -0.00000 0.00000 -0.00007 -0.00007 -2.94941 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 0.00000 -0.00001 -0.00001 0.02095 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00001 -0.00001 -3.12070 D105 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00001 0.00001 3.12446 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01061 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.948539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549766 2.613154 2 9 0 -3.555813 -0.925799 1.739873 3 9 0 -6.938344 -0.987064 -1.492583 4 8 0 -0.783349 0.307737 -1.220951 5 7 0 -2.204901 2.004739 0.785087 6 7 0 1.569476 -1.036502 0.238545 7 7 0 -1.995517 2.742870 -0.324562 8 7 0 -3.831085 3.466061 0.764924 9 7 0 8.697613 0.778753 -1.731857 10 6 0 -1.506805 -0.179093 -0.116105 11 6 0 -0.867421 -1.537310 0.291543 12 6 0 -1.388683 0.834266 1.047774 13 6 0 -2.976215 -0.397389 -0.489826 14 6 0 -0.783721 -2.490928 -0.902958 15 6 0 0.499035 -1.348827 0.899825 16 6 0 -3.934697 -0.765136 0.452705 17 6 0 -3.419985 -0.236691 -1.803085 18 6 0 2.669536 -0.932277 1.066357 19 6 0 -5.270004 -0.969428 0.152007 20 6 0 -4.751622 -0.432614 -2.158589 21 6 0 -3.307962 2.438350 1.413220 22 6 0 2.416825 -1.173162 2.389458 23 6 0 -5.651471 -0.795723 -1.169798 24 6 0 3.974368 -0.574140 0.479062 25 6 0 -2.994514 3.608090 -0.292188 26 6 0 5.158466 -0.666024 1.222961 27 6 0 4.034995 -0.132705 -0.849069 28 6 0 6.375827 -0.316922 0.660380 29 6 0 5.247880 0.217407 -1.423082 30 6 0 6.421641 0.126944 -0.666866 31 6 0 7.682359 0.487974 -1.256653 32 1 0 -1.519057 -1.968853 1.058438 33 1 0 -0.344513 1.144790 1.133326 34 1 0 -1.720170 0.407353 1.994177 35 1 0 -0.125938 -2.073275 -1.665890 36 1 0 -1.773970 -2.651217 -1.335307 37 1 0 -0.383412 -3.454970 -0.582222 38 1 0 -1.027226 1.242350 -1.341084 39 1 0 -2.694789 0.040916 -2.558922 40 1 0 -5.980317 -1.250651 0.919193 41 1 0 -5.092942 -0.308885 -3.179141 42 1 0 -3.676161 1.985201 2.323192 43 1 0 3.096204 -1.142909 3.228374 44 1 0 -3.115939 4.364891 -1.053778 45 1 0 5.135616 -1.023884 2.246452 46 1 0 3.118291 -0.065680 -1.422831 47 1 0 7.289891 -0.391234 1.238506 48 1 0 5.291640 0.561184 -2.450407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741559 4.679107 0.000000 4 O 4.530775 4.239652 6.295574 0.000000 5 N 4.975739 3.365209 6.045175 2.987443 0.000000 6 N 2.561234 5.341800 8.682295 3.077806 4.877887 7 N 5.885695 4.489493 6.301446 2.864042 1.349073 8 N 7.045467 4.507186 5.880622 4.817407 2.186399 9 N 9.345101 12.849314 15.737170 9.506394 11.256237 10 C 3.802516 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114331 6.351534 2.387237 3.818187 12 C 3.569922 2.876332 6.369411 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826756 14 C 3.953128 4.137473 6.363070 2.816672 5.008021 15 C 1.744472 4.162503 7.821068 2.981008 4.309391 16 C 5.225813 1.351358 3.585428 3.726013 3.282512 17 C 6.219881 3.611907 3.610861 2.754475 3.633052 18 C 2.534955 6.261680 9.942964 4.323405 5.697834 19 C 6.537330 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144210 4.592571 21 C 5.820728 3.389045 5.775537 4.225167 1.341385 22 C 1.715217 6.012949 10.130353 5.046705 5.833816 23 C 7.481097 3.588160 1.340464 4.991879 4.852114 24 C 3.980969 7.643097 11.097080 5.128706 6.702808 25 C 7.009242 5.000048 6.173344 4.079728 2.086802 26 C 4.698244 8.733461 12.402019 6.498160 7.844991 27 C 4.972985 8.059280 11.025344 4.852703 6.795251 28 C 6.073532 10.008672 13.503759 7.428554 8.890139 29 C 6.290373 9.424236 12.245801 6.035292 7.975871 30 C 6.755830 10.317473 13.431754 7.228525 8.947151 31 C 8.189496 11.716417 14.696814 8.467702 10.209172 32 H 2.789258 2.387612 6.069621 3.304503 4.041601 33 H 3.266055 3.868810 7.410723 2.536899 2.078901 34 H 3.218254 2.282882 6.428937 3.350314 2.061191 35 H 4.400736 4.967894 6.900636 2.509856 5.192262 36 H 4.818388 3.950794 5.428158 3.122469 5.134170 37 H 3.891549 4.674716 7.063035 3.837432 5.915724 38 H 5.159522 4.537281 6.319379 0.973350 2.547304 39 H 6.419168 4.489492 4.494617 2.348395 3.908834 40 H 6.954882 2.580167 2.608439 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773607 5.422982 42 H 5.678568 2.971307 5.834067 4.872699 2.128557 43 H 2.451320 6.819978 11.090711 6.078799 6.631671 44 H 7.964967 5.999114 6.591415 4.682886 3.127576 45 H 4.423836 8.706732 12.639710 6.987864 8.074116 46 H 4.905139 7.435467 10.098996 3.924665 6.123554 47 H 6.774301 10.870438 14.500225 8.468453 9.802926 48 H 7.116549 9.901868 12.364749 6.203329 8.291586 6 7 8 9 10 6 N 0.000000 7 N 5.225889 0.000000 8 N 7.050972 2.253730 0.000000 9 N 7.614983 10.962721 13.054647 0.000000 10 C 3.213166 2.969875 4.411987 10.375851 0.000000 11 C 2.488390 4.469018 5.834476 10.047297 1.555552 12 C 3.592399 2.427822 3.601621 10.462447 1.547728 13 C 4.647827 3.293981 4.151078 11.798483 1.531824 14 C 2.992644 5.403298 6.895939 10.063477 2.546875 15 C 1.296411 4.946100 6.476981 8.869556 2.534520 16 C 5.515018 4.082973 4.243966 12.912442 2.561572 17 C 5.450016 3.618414 4.524825 12.160279 2.551368 18 C 1.380677 6.099515 7.854573 6.862605 4.405375 19 C 6.840357 4.972981 4.703160 14.202092 3.854631 20 C 6.787283 4.587316 4.959232 13.510419 3.842506 21 C 6.102775 2.198893 1.322927 12.521166 3.526188 22 C 2.315838 6.493841 7.949709 7.761670 4.760346 23 C 7.360943 5.157719 5.021928 14.446145 4.320736 24 C 2.460718 6.876619 8.793750 5.387720 5.527526 25 C 6.533293 1.321987 1.355548 12.115429 4.072718 26 C 3.739944 8.074333 9.904340 4.831552 6.815867 27 C 2.842277 6.701575 8.799506 4.832192 5.590254 28 C 4.878192 8.967265 10.885906 3.509130 7.921983 29 C 4.226576 7.749291 9.887807 3.508719 6.891384 30 C 5.071181 8.820929 10.877413 2.595980 7.953443 31 C 6.475105 9.980712 12.062967 1.158064 9.283672 32 H 3.328744 4.933562 5.913536 10.941454 2.140781 33 H 3.036778 2.721234 4.204784 9.492276 2.159784 34 H 3.998591 3.302576 3.914425 11.070297 2.200621 35 H 2.752490 5.337578 7.093745 9.273266 2.810081 36 H 4.032735 5.492437 6.787031 11.026151 2.769338 37 H 3.215030 6.409250 7.848689 10.085191 3.494374 38 H 3.798850 2.054863 4.152323 9.743722 1.936768 39 H 5.212543 3.575178 4.906194 11.446190 2.725264 40 H 7.583437 5.777003 5.185592 15.052846 4.715123 41 H 7.523152 5.201526 5.603405 13.908882 4.717988 42 H 6.402589 3.226334 2.155260 13.077050 3.916688 43 H 3.358764 7.324497 8.677472 7.724796 5.770804 44 H 7.266241 2.101917 2.151048 12.364473 4.910838 45 H 4.092579 8.464727 10.136877 5.635980 7.100501 46 H 2.470120 5.936765 8.096499 5.651318 4.807485 47 H 5.842896 9.923940 11.780455 3.489070 8.902912 48 H 4.861848 7.898204 10.099543 3.487736 7.226052 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059512 0.000000 15 C 1.507560 2.889856 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839900 4.494285 17 C 3.548895 3.660674 1.395495 3.583533 4.888895 18 C 3.671031 4.426077 5.880673 4.269962 2.216376 19 C 4.441250 4.372684 2.449622 4.853314 5.829665 20 C 4.723401 4.816130 2.436818 4.643007 6.145140 21 C 4.797944 2.527898 3.431189 6.002854 5.394396 22 C 3.914093 4.506858 6.162546 4.777029 2.434703 23 C 5.056936 5.074037 2.788912 5.161387 6.512910 24 C 4.940221 5.573989 7.020013 5.312576 3.585404 25 C 5.598250 3.473945 4.010394 6.516032 6.180357 26 C 6.159383 6.719131 8.317382 6.569581 4.720268 27 C 5.225667 5.826605 7.025395 5.365085 4.128026 28 C 7.354593 7.858939 9.422852 7.643916 5.971503 29 C 6.589073 7.108419 8.299679 6.632180 5.513666 30 C 7.537819 8.027543 9.414136 7.669826 6.301562 31 C 8.921739 9.365580 10.722737 8.981840 7.721682 32 H 1.094982 2.806169 2.643847 2.158786 2.117141 33 H 2.859316 1.092719 3.455256 4.190203 2.642768 34 H 2.721737 1.089870 2.897504 4.203613 3.034245 35 H 2.160695 4.172804 3.509388 1.090494 2.738305 36 H 2.170084 4.239825 2.690720 1.092343 3.443631 37 H 2.162210 4.697340 4.009983 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766778 3.750380 39 H 3.735669 3.917087 2.133652 3.578356 4.908649 40 H 5.159246 5.044454 3.426079 5.644744 6.480124 41 H 5.604436 5.735429 3.423563 5.339636 6.999261 42 H 4.942135 2.860751 3.752297 6.229766 5.529374 43 H 4.948823 5.364555 7.159265 5.825708 3.494256 44 H 6.457685 4.457045 4.797591 7.243220 7.037839 45 H 6.334172 6.888834 8.583794 6.863640 4.839099 46 H 4.581558 5.217912 6.174426 4.623612 3.728499 47 H 8.291680 8.766748 10.410576 8.612652 6.866397 48 H 7.060878 7.545764 8.551033 6.972804 6.151525 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634787 6.767556 0.000000 19 C 1.383907 2.789598 7.992103 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402603 4.184855 6.871093 4.129554 4.804624 22 C 6.652769 7.247258 1.368388 8.008435 8.521724 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911415 7.745872 1.475047 9.258598 9.117024 25 C 4.534746 4.152851 7.385258 5.131163 4.785203 26 C 9.126266 9.106652 2.508025 10.487707 10.473739 27 C 8.100036 7.516495 2.484482 9.396024 8.888725 28 C 10.322352 10.101141 3.778899 11.675170 11.479551 29 C 9.423571 8.688066 3.763900 10.701186 10.047564 30 C 10.454807 9.913669 4.266650 11.771455 11.286281 31 C 11.808818 11.139379 5.704549 13.109998 12.500594 32 H 2.766074 3.847366 4.314958 3.986236 4.812356 33 H 4.123165 4.470965 3.661035 5.449162 5.722545 34 H 2.941938 4.209912 4.682411 4.229709 5.209675 35 H 4.550420 3.773939 4.072066 5.566386 4.932695 36 H 3.379797 2.959412 5.335494 4.154849 3.803473 37 H 4.573610 4.590055 4.289788 5.531347 5.540833 38 H 3.962457 2.850667 4.918417 5.012230 4.164726 39 H 3.355144 1.083636 6.547193 3.873198 2.148269 40 H 2.153577 3.872235 8.656961 1.082684 3.413447 41 H 3.839271 2.167378 8.869551 3.400619 1.083205 42 H 3.336153 4.693463 7.096420 3.998026 5.204691 43 H 7.568396 8.282363 2.213759 8.915580 9.545274 44 H 5.408977 4.672094 8.125680 5.877828 5.187689 45 H 9.249598 9.498249 2.735428 10.614453 10.840271 46 H 7.331543 6.551557 2.673655 8.582562 7.912744 47 H 11.258271 11.134478 4.655109 12.620053 12.511594 48 H 9.762811 8.772003 4.633949 10.984701 10.096529 21 22 23 24 25 21 C 0.000000 22 C 6.838804 0.000000 23 C 4.756390 8.826560 0.000000 24 C 7.935999 2.536608 9.768553 0.000000 25 C 2.091641 7.702868 5.217585 8.164018 0.000000 26 C 9.019631 3.022334 11.072347 1.401398 9.329245 27 C 8.102302 3.766840 9.714427 1.400883 7.982334 28 C 10.096240 4.404153 12.175168 2.421992 10.203744 29 C 9.283298 4.948133 10.949267 2.422093 8.984025 30 C 10.214427 5.202878 12.118758 2.791740 10.046031 31 C 11.476904 6.616596 13.395762 4.229656 11.165166 32 H 4.769642 4.230355 4.839227 5.697246 5.924817 33 H 3.245561 3.817820 6.101949 4.694200 3.888759 34 H 2.642640 4.446234 5.187799 5.973831 4.134748 35 H 6.321468 4.870492 5.692958 4.864230 6.511044 36 H 5.984248 5.798387 4.301775 6.375702 6.461946 37 H 6.875028 4.677484 5.930370 5.330642 7.535834 38 H 3.770724 5.622556 5.056355 5.623924 3.250712 39 H 4.679913 7.217274 3.372181 7.354271 4.237056 40 H 4.581951 8.525237 2.163095 9.987348 5.830080 41 H 5.641209 9.388976 2.141594 9.781049 5.299112 42 H 1.081186 6.863244 4.882251 8.275363 3.152559 43 H 7.558673 1.079931 9.797259 2.941664 8.489004 44 H 3.136003 8.552039 5.751028 8.775881 1.080514 45 H 9.163807 2.726639 11.317424 2.162044 9.695303 46 H 7.457217 4.031392 8.803733 2.146765 7.220895 47 H 10.970485 5.067827 13.169753 3.406303 11.140314 48 H 9.612727 5.890400 11.101029 3.406752 9.088558 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428700 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805420 6.152846 8.075675 7.531873 8.391884 33 H 5.793950 4.974130 6.893711 6.218530 7.075135 34 H 7.004466 6.441866 8.237036 7.763212 8.570231 35 H 6.184718 4.663300 7.125255 5.846717 6.979240 36 H 7.651432 6.350071 8.709243 7.585716 8.679460 37 H 6.461371 5.534525 7.555046 6.775311 7.690644 38 H 6.962687 5.268676 7.825752 6.358789 7.562032 39 H 8.745057 6.945771 9.631616 8.025414 9.311099 40 H 11.158250 10.231472 12.394076 11.563470 12.578629 41 H 11.162322 9.422288 12.094406 10.502063 11.793519 42 H 9.289249 8.602947 10.445438 9.838607 10.693885 43 H 2.915824 4.304345 4.246502 5.302473 5.276737 44 H 9.947835 8.450215 10.721536 9.342991 10.443913 45 H 1.084491 3.404089 2.133904 3.875421 3.386102 46 H 3.394546 1.083532 3.874846 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400837 3.328653 0.000000 34 H 9.948967 2.561719 1.782501 0.000000 35 H 8.227816 3.061642 4.270753 4.700126 0.000000 36 H 9.964079 2.502123 4.748386 4.521417 1.777446 37 H 9.003239 2.487971 4.909421 4.831386 1.774742 38 H 8.742602 4.038741 2.568720 3.507329 3.451260 39 H 10.468092 4.301954 4.513871 4.670639 3.444751 40 H 13.943666 4.520845 6.127502 4.696107 6.452373 41 H 12.943696 5.786642 6.577091 6.217058 5.483989 42 H 12.003039 4.678380 3.636200 2.534513 6.707316 43 H 6.618766 5.166375 4.632637 5.208071 5.933093 44 H 11.474967 6.864969 4.778418 5.186551 7.124940 45 H 4.587304 6.825615 5.997834 7.008130 6.640150 46 H 4.600528 5.593188 4.471039 5.942256 3.822896 47 H 2.674482 8.950914 7.788103 9.076892 8.139981 48 H 2.673190 8.068374 6.704473 8.303220 6.075030 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964534 4.801582 0.000000 39 H 3.097212 4.633684 2.389003 0.000000 40 H 4.973701 6.199888 5.988072 4.955817 0.000000 41 H 4.461145 6.230692 4.723857 2.501634 4.297754 42 H 6.204782 6.991359 4.582096 5.345875 4.213204 43 H 6.842571 5.654555 6.600916 8.272233 9.366277 44 H 7.148840 8.296945 3.767695 4.597780 6.605421 45 H 7.951075 6.661174 7.482437 9.248820 11.197187 46 H 5.534156 4.945284 4.347751 5.924016 9.469630 47 H 9.689459 8.460561 8.859871 10.691166 13.301841 48 H 7.841289 7.199015 6.451562 8.004092 11.903527 41 42 43 44 45 41 H 0.000000 42 H 6.127460 0.000000 43 H 10.431393 7.514609 0.000000 44 H 5.501808 4.169017 9.341489 0.000000 45 H 11.600504 9.311708 2.266614 10.393199 0.000000 46 H 8.400484 8.025172 4.774371 7.657139 4.295509 47 H 13.147507 11.272900 4.702298 11.668615 2.461118 48 H 10.446416 10.258486 6.322375 9.333067 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484414 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617287 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5904692630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2466 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3374 2812. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000790 -0.000003119 -0.000001969 2 9 0.000000484 -0.000002406 -0.000000141 3 9 -0.000000384 0.000001276 0.000000685 4 8 -0.000000436 0.000001478 0.000000696 5 7 -0.000000019 -0.000001142 0.000003008 6 7 0.000000207 -0.000000251 -0.000001542 7 7 -0.000000213 0.000000254 0.000004229 8 7 -0.000000071 -0.000000996 0.000005514 9 7 -0.000000496 0.000002770 -0.000001224 10 6 -0.000000109 0.000000022 0.000000329 11 6 0.000000179 -0.000000449 -0.000001514 12 6 0.000000205 -0.000001362 0.000001446 13 6 -0.000000204 0.000000316 0.000000443 14 6 -0.000000056 0.000001005 -0.000002740 15 6 0.000000220 -0.000001131 -0.000001696 16 6 0.000000367 -0.000000810 0.000000071 17 6 -0.000000366 0.000001937 0.000000873 18 6 0.000000491 -0.000001078 -0.000001615 19 6 0.000000123 -0.000000608 0.000000341 20 6 -0.000000460 0.000002281 0.000000749 21 6 0.000000303 -0.000002108 0.000003828 22 6 0.000000698 -0.000002736 -0.000002089 23 6 -0.000000285 0.000000947 0.000000696 24 6 0.000000133 -0.000000319 -0.000001636 25 6 -0.000000420 -0.000000150 0.000005102 26 6 0.000000284 -0.000001143 -0.000002089 27 6 -0.000000202 0.000001312 -0.000001031 28 6 0.000000242 -0.000000349 -0.000001992 29 6 -0.000000429 0.000002130 -0.000001017 30 6 -0.000000214 0.000001273 -0.000001365 31 6 -0.000000335 0.000002063 -0.000001336 32 1 0.000000471 -0.000001428 -0.000001929 33 1 0.000000183 -0.000001441 0.000001602 34 1 0.000000501 -0.000002583 0.000001017 35 1 -0.000000284 0.000001994 -0.000002397 36 1 -0.000000140 0.000001465 -0.000002664 37 1 0.000000118 0.000000639 -0.000004018 38 1 -0.000000410 0.000001520 0.000001873 39 1 -0.000000683 0.000002898 0.000000845 40 1 0.000000327 -0.000001597 0.000000143 41 1 -0.000000831 0.000003473 0.000001039 42 1 0.000000439 -0.000003137 0.000003509 43 1 0.000000928 -0.000003720 -0.000002125 44 1 -0.000000614 0.000001065 0.000006245 45 1 0.000000663 -0.000002416 -0.000002493 46 1 -0.000000376 0.000001978 -0.000000783 47 1 0.000000356 -0.000001012 -0.000002295 48 1 -0.000000677 0.000003397 -0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000045 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= -2.14D-11 DEPred=-1.95D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00266 0.00338 0.00459 0.00642 Eigenvalues --- 0.00894 0.00940 0.01309 0.01504 0.01531 Eigenvalues --- 0.01606 0.01845 0.01986 0.02080 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02311 0.02319 0.02490 Eigenvalues --- 0.02508 0.02810 0.02907 0.03034 0.04099 Eigenvalues --- 0.04886 0.05190 0.05317 0.05635 0.05701 Eigenvalues --- 0.05726 0.05850 0.06552 0.06800 0.07268 Eigenvalues --- 0.07776 0.08447 0.08828 0.09228 0.12310 Eigenvalues --- 0.14215 0.15091 0.15337 0.15956 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16038 0.16050 0.16101 0.16328 0.17277 Eigenvalues --- 0.17677 0.20375 0.20504 0.20956 0.22055 Eigenvalues --- 0.22482 0.22772 0.23084 0.23728 0.24096 Eigenvalues --- 0.24269 0.24471 0.24929 0.25011 0.25254 Eigenvalues --- 0.25559 0.25968 0.26702 0.26819 0.28118 Eigenvalues --- 0.28500 0.29229 0.29839 0.31109 0.31724 Eigenvalues --- 0.32635 0.33842 0.34124 0.34307 0.34568 Eigenvalues --- 0.34584 0.34655 0.34977 0.35078 0.35237 Eigenvalues --- 0.35458 0.35479 0.35547 0.35617 0.35696 Eigenvalues --- 0.35751 0.35897 0.35935 0.36271 0.36560 Eigenvalues --- 0.37079 0.39983 0.40724 0.42164 0.42712 Eigenvalues --- 0.42929 0.43541 0.44477 0.45980 0.46147 Eigenvalues --- 0.46618 0.46888 0.47298 0.47560 0.47718 Eigenvalues --- 0.48225 0.49396 0.50244 0.51050 0.52349 Eigenvalues --- 0.52918 0.53417 0.55376 0.56581 0.60660 Eigenvalues --- 0.63585 0.65753 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.08825061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09609919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12667 0.00000 0.00000 -0.00001 -0.00001 3.12666 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82199 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.30000 D8 3.02898 -0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 -0.00000 0.00000 0.00000 0.00000 1.05770 D12 3.12696 0.00000 0.00000 0.00000 0.00000 3.12696 D13 1.96669 0.00000 0.00000 0.00001 0.00001 1.96670 D14 -2.23903 0.00000 0.00000 0.00001 0.00001 -2.23902 D15 -0.16977 0.00000 0.00000 0.00001 0.00001 -0.16976 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00000 -0.00000 -3.01911 D19 0.12976 0.00000 0.00000 -0.00000 -0.00000 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20720 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16422 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91595 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00000 0.00000 0.00000 -1.28327 D65 -2.25646 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88158 0.00000 0.00000 0.00000 0.00000 0.88158 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17301 D68 2.96503 -0.00000 0.00000 0.00000 0.00000 2.96503 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12671 0.00000 0.00000 0.00001 0.00001 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95756 0.00000 0.00000 0.00007 0.00007 -2.95748 D90 0.18410 0.00000 0.00000 0.00007 0.00007 0.18417 D91 0.19212 0.00000 0.00000 0.00008 0.00008 0.19220 D92 -2.94941 0.00000 0.00000 0.00008 0.00008 -2.94933 D93 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13353 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02095 0.00000 0.00000 0.00001 0.00001 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00001 0.00001 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12446 -0.00000 0.00000 -0.00001 -0.00001 3.12445 D112 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.707263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549758 2.613160 2 9 0 -3.555810 -0.925784 1.739881 3 9 0 -6.938350 -0.987074 -1.492565 4 8 0 -0.783353 0.307720 -1.220962 5 7 0 -2.204895 2.004744 0.785063 6 7 0 1.569475 -1.036503 0.238549 7 7 0 -1.995513 2.742862 -0.324594 8 7 0 -3.831070 3.466075 0.764897 9 7 0 8.697610 0.778773 -1.731845 10 6 0 -1.506806 -0.179098 -0.116109 11 6 0 -0.867422 -1.537313 0.291549 12 6 0 -1.388679 0.834271 1.047760 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783723 -2.490941 -0.902944 15 6 0 0.499034 -1.348827 0.899830 16 6 0 -3.934697 -0.765133 0.452712 17 6 0 -3.419990 -0.236709 -1.803083 18 6 0 2.669535 -0.932276 1.066361 19 6 0 -5.270005 -0.969425 0.152020 20 6 0 -4.751628 -0.432634 -2.158583 21 6 0 -3.307949 2.438367 1.413200 22 6 0 2.416824 -1.173156 2.389462 23 6 0 -5.651475 -0.795733 -1.169785 24 6 0 3.974366 -0.574138 0.479066 25 6 0 -2.994506 3.608087 -0.292224 26 6 0 5.158474 -0.666103 1.222939 27 6 0 4.034982 -0.132618 -0.849038 28 6 0 6.375835 -0.316996 0.660360 29 6 0 5.247867 0.217499 -1.423048 30 6 0 6.421638 0.126956 -0.666857 31 6 0 7.682356 0.487990 -1.256642 32 1 0 -1.519058 -1.968849 1.058448 33 1 0 -0.344508 1.144793 1.133307 34 1 0 -1.720165 0.407367 1.994167 35 1 0 -0.125940 -2.073295 -1.665880 36 1 0 -1.773973 -2.651234 -1.335292 37 1 0 -0.383414 -3.454981 -0.582200 38 1 0 -1.027228 1.242333 -1.341102 39 1 0 -2.694795 0.040890 -2.558925 40 1 0 -5.980316 -1.250641 0.919210 41 1 0 -5.092951 -0.308914 -3.179134 42 1 0 -3.676145 1.985230 2.323179 43 1 0 3.096204 -1.142895 3.228377 44 1 0 -3.115932 4.364880 -1.053821 45 1 0 5.135631 -1.024035 2.246405 46 1 0 3.118270 -0.065531 -1.422780 47 1 0 7.289907 -0.391373 1.238464 48 1 0 5.291618 0.561343 -2.450351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530780 4.239651 6.295574 0.000000 5 N 4.975743 3.365210 6.045176 2.987442 0.000000 6 N 2.561234 5.341797 8.682297 3.077808 4.877882 7 N 5.885700 4.489493 6.301446 2.864040 1.349073 8 N 7.045470 4.507193 5.880634 4.817408 2.186399 9 N 9.345099 12.849307 15.737175 9.506395 11.256218 10 C 3.802518 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114331 6.351534 2.387238 3.818187 12 C 3.569926 2.876331 6.369411 2.406403 1.450939 13 C 4.990432 2.363622 4.129372 2.416693 2.826756 14 C 3.953126 4.137476 6.363073 2.816672 5.008022 15 C 1.744473 4.162500 7.821068 2.981010 4.309389 16 C 5.225810 1.351358 3.585428 3.726013 3.282512 17 C 6.219882 3.611906 3.610861 2.754474 3.633052 18 C 2.534955 6.261676 9.942965 4.323409 5.697831 19 C 6.537327 2.337022 2.342722 4.862739 4.317560 20 C 7.374198 4.107456 2.352177 4.144209 4.592571 21 C 5.820730 3.389052 5.775545 4.225169 1.341384 22 C 1.715217 6.012945 10.130352 5.046711 5.833818 23 C 7.481095 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643092 11.097081 5.128709 6.702800 25 C 7.009246 5.000050 6.173348 4.079727 2.086802 26 C 4.698244 8.733465 12.402021 6.498176 7.845022 27 C 4.972982 8.059264 11.025345 4.852688 6.795195 28 C 6.073532 10.008674 13.503763 7.428568 8.890161 29 C 6.290370 9.424221 12.245803 6.035278 7.975817 30 C 6.755828 10.317466 13.431758 7.228526 8.947135 31 C 8.189494 11.716410 14.696819 8.467703 10.209154 32 H 2.789257 2.387613 6.069619 3.304503 4.041603 33 H 3.266061 3.868809 7.410723 2.536900 2.078901 34 H 3.218257 2.282881 6.428936 3.350314 2.061191 35 H 4.400735 4.967897 6.900641 2.509856 5.192261 36 H 4.818386 3.950798 5.428163 3.122468 5.134172 37 H 3.891546 4.674718 7.063038 3.837432 5.915724 38 H 5.159527 4.537281 6.319380 0.973350 2.547303 39 H 6.419170 4.489492 4.494617 2.348394 3.908834 40 H 6.954878 2.580167 2.608440 5.832431 4.986915 41 H 8.326441 5.190380 2.590350 4.773606 5.422982 42 H 5.678568 2.971316 5.834079 4.872701 2.128557 43 H 2.451321 6.819974 11.090710 6.078805 6.631671 44 H 7.964972 5.999116 6.591418 4.682885 3.127575 45 H 4.423837 8.706743 12.639710 6.987888 8.074178 46 H 4.905134 7.435442 10.098995 3.924628 6.123455 47 H 6.774302 10.870446 14.500230 8.468473 9.802970 48 H 7.116546 9.901847 12.364751 6.203305 8.291503 6 7 8 9 10 6 N 0.000000 7 N 5.225884 0.000000 8 N 7.050967 2.253730 0.000000 9 N 7.614984 10.962703 13.054621 0.000000 10 C 3.213165 2.969874 4.411991 10.375847 0.000000 11 C 2.488390 4.469017 5.834480 10.047299 1.555552 12 C 3.592394 2.427822 3.601622 10.462433 1.547728 13 C 4.647827 3.293980 4.151085 11.798483 1.531824 14 C 2.992647 5.403297 6.895945 10.063487 2.546876 15 C 1.296412 4.946099 6.476981 8.869557 2.534520 16 C 5.515017 4.082973 4.243974 12.912440 2.561572 17 C 5.450018 3.618413 4.524834 12.160284 2.551367 18 C 1.380677 6.099513 7.854568 6.862604 4.405375 19 C 6.840356 4.972981 4.703171 14.202091 3.854631 20 C 6.787285 4.587315 4.959242 13.510426 3.842505 21 C 6.102769 2.198893 1.322927 12.521142 3.526192 22 C 2.315838 6.493844 7.949708 7.761667 4.760348 23 C 7.360944 5.157719 5.021939 14.446149 4.320736 24 C 2.460718 6.876613 8.793740 5.387720 5.527525 25 C 6.533288 1.321987 1.355548 12.115407 4.072719 26 C 3.739938 8.074369 9.904373 4.831552 6.815877 27 C 2.842284 6.701515 8.799441 4.832192 5.590238 28 C 4.878188 8.967292 10.885930 3.509129 7.921992 29 C 4.226582 7.749232 9.887742 3.508719 6.891370 30 C 5.071181 8.820914 10.877392 2.595980 7.953440 31 C 6.475105 9.980696 12.062942 1.158064 9.283669 32 H 3.328744 4.933562 5.913542 10.941456 2.140781 33 H 3.036771 2.721234 4.204782 9.492258 2.159784 34 H 3.998586 3.302576 3.914425 11.070282 2.200621 35 H 2.752492 5.337576 7.093750 9.273277 2.810082 36 H 4.032737 5.492436 6.787039 11.026161 2.769339 37 H 3.215033 6.409249 7.848695 10.085204 3.494375 38 H 3.798850 2.054861 4.152324 9.743717 1.936768 39 H 5.212546 3.575176 4.906201 11.446197 2.725264 40 H 7.583435 5.777003 5.185603 15.052844 4.715123 41 H 7.523155 5.201525 5.603415 13.908892 4.717988 42 H 6.402584 3.226334 2.155260 13.077024 3.916692 43 H 3.358764 7.324499 8.677469 7.724789 5.770805 44 H 7.266237 2.101917 2.151048 12.364451 4.910838 45 H 4.092568 8.464796 10.136947 5.635981 7.100519 46 H 2.470135 5.936654 8.096388 5.651319 4.807454 47 H 5.842891 9.923991 11.780505 3.489069 8.902926 48 H 4.861856 7.898110 10.099442 3.487736 7.226030 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393660 3.839903 4.494283 17 C 3.548895 3.660673 1.395495 3.583534 4.888895 18 C 3.671031 4.426074 5.880673 4.269963 2.216375 19 C 4.441250 4.372684 2.449622 4.853317 5.829664 20 C 4.723401 4.816130 2.436818 4.643009 6.145141 21 C 4.797947 2.527898 3.431195 6.002859 5.394396 22 C 3.914093 4.506860 6.162546 4.777028 2.434704 23 C 5.056936 5.074037 2.788912 5.161391 6.512909 24 C 4.940221 5.573982 7.020013 5.312579 3.585404 25 C 5.598251 3.473945 4.010396 6.516033 6.180356 26 C 6.159377 6.719154 8.317389 6.569560 4.720264 27 C 5.225674 5.826561 7.025386 5.365120 4.128030 28 C 7.354589 7.858955 9.422858 7.643901 5.971500 29 C 6.589080 7.108378 8.299671 6.632211 5.513670 30 C 7.537820 8.027531 9.414136 7.669833 6.301561 31 C 8.921740 9.365567 10.722736 8.981849 7.721682 32 H 1.094982 2.806171 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642766 34 H 2.721738 1.089870 2.897503 4.203614 3.034243 35 H 2.160695 4.172804 3.509391 1.090494 2.738305 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697341 4.009985 1.092015 2.722318 38 H 3.227618 2.450270 2.685507 3.766778 3.750382 39 H 3.735668 3.917087 2.133652 3.578357 4.908650 40 H 5.159246 5.044453 3.426079 5.644747 6.480123 41 H 5.604436 5.735428 3.423563 5.339638 6.999262 42 H 4.942140 2.860751 3.752305 6.229774 5.529373 43 H 4.948824 5.364555 7.159265 5.825708 3.494257 44 H 6.457685 4.457045 4.797592 7.243221 7.037839 45 H 6.334159 6.888881 8.583804 6.863597 4.839089 46 H 4.581573 5.217835 6.174407 4.623677 3.728507 47 H 8.291673 8.766780 10.410586 8.612625 6.866393 48 H 7.060889 7.545703 8.551020 6.972853 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767558 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402611 4.184861 6.871087 4.129563 4.804631 22 C 6.652767 7.247260 1.368387 8.008433 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911413 7.745874 1.475047 9.258597 9.117027 25 C 4.534748 4.152853 7.385256 5.131166 4.785206 26 C 9.126271 9.106659 2.508024 10.487710 10.473744 27 C 8.100025 7.516492 2.484482 9.396018 8.888725 28 C 10.322355 10.101148 3.778898 11.675173 11.479558 29 C 9.423562 8.688065 3.763899 10.701180 10.047566 30 C 10.454804 9.913673 4.266649 11.771454 11.286286 31 C 11.808815 11.139384 5.704548 13.109997 12.500600 32 H 2.766073 3.847365 4.314957 3.986235 4.812354 33 H 4.123164 4.470965 3.661031 5.449162 5.722545 34 H 2.941937 4.209911 4.682407 4.229708 5.209674 35 H 4.550423 3.773943 4.072068 5.566390 4.932699 36 H 3.379802 2.959414 5.335495 4.154855 3.803475 37 H 4.573613 4.590057 4.289789 5.531350 5.540835 38 H 3.962457 2.850668 4.918420 5.012230 4.164726 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336164 4.693471 7.096413 3.998038 5.204701 43 H 7.568394 8.282364 2.213758 8.915577 9.545275 44 H 5.408979 4.672095 8.125679 5.877831 5.187691 45 H 9.249606 9.498258 2.735426 10.614457 10.840275 46 H 7.331525 6.551548 2.673655 8.582551 7.912741 47 H 11.258279 11.134488 4.655109 12.620059 12.511602 48 H 9.762797 8.771999 4.633949 10.984693 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838802 0.000000 23 C 4.756399 8.826559 0.000000 24 C 7.935988 2.536607 9.768554 0.000000 25 C 2.091640 7.702871 5.217588 8.164011 0.000000 26 C 9.019659 3.022338 11.072351 1.401398 9.329282 27 C 8.102242 3.766834 9.714425 1.400883 7.982269 28 C 10.096260 4.404154 12.175173 2.421992 10.203773 29 C 9.283239 4.948127 10.949267 2.422092 8.983961 30 C 10.214407 5.202875 12.118760 2.791739 10.046013 31 C 11.476882 6.616593 13.395766 4.229655 11.165146 32 H 4.769648 4.230354 4.839225 5.697246 5.924819 33 H 3.245560 3.817822 6.101949 4.694191 3.888759 34 H 2.642639 4.446233 5.187798 5.973824 4.134747 35 H 6.321472 4.870492 5.692963 4.864234 6.511045 36 H 5.984256 5.798386 4.301779 6.375705 6.461949 37 H 6.875033 4.677482 5.930373 5.330646 7.535835 38 H 3.770725 5.622561 5.056355 5.623924 3.250711 39 H 4.679918 7.217278 3.372181 7.354275 4.237057 40 H 4.581959 8.525233 2.163095 9.987346 5.830083 41 H 5.641216 9.388978 2.141594 9.781054 5.299115 42 H 1.081186 6.863240 4.882262 8.275351 3.152559 43 H 7.558669 1.079931 9.797257 2.941660 8.489005 44 H 3.136003 8.552043 5.751031 8.775874 1.080514 45 H 9.163870 2.726649 11.317427 2.162043 9.695376 46 H 7.457116 4.031383 8.803728 2.146765 7.220779 47 H 10.970529 5.067832 13.169759 3.406303 11.140369 48 H 9.612637 5.890393 11.101027 3.406751 9.088455 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805412 6.152853 8.075669 7.531879 8.391884 33 H 5.793979 4.974073 6.893730 6.218479 7.075119 34 H 7.004485 6.441826 8.237048 7.763174 8.570218 35 H 6.184698 4.663339 7.125241 5.846751 6.979249 36 H 7.651412 6.350104 8.709228 7.585747 8.679468 37 H 6.461338 5.534575 7.555022 6.775357 7.690654 38 H 6.962711 5.268642 7.825772 6.358758 7.562028 39 H 8.745066 6.945770 9.631626 8.025415 9.311105 40 H 11.158251 10.231464 12.394078 11.563463 12.578626 41 H 11.162327 9.422292 12.094414 10.502069 11.793527 42 H 9.289272 8.602890 10.445454 9.838550 10.693863 43 H 2.915832 4.304332 4.246505 5.302460 5.276730 44 H 9.947875 8.450148 10.721568 9.342924 10.443897 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400820 3.328654 0.000000 34 H 9.948952 2.561722 1.782501 0.000000 35 H 8.227827 3.061641 4.270751 4.700126 0.000000 36 H 9.964088 2.502123 4.748386 4.521419 1.777446 37 H 9.003251 2.487971 4.909419 4.831387 1.774742 38 H 8.742597 4.038741 2.568720 3.507329 3.451259 39 H 10.468099 4.301953 4.513871 4.670638 3.444754 40 H 13.943664 4.520844 6.127501 4.696105 6.452377 41 H 12.943705 5.786640 6.577091 6.217056 5.483993 42 H 12.003015 4.678387 3.636197 2.534513 6.707322 43 H 6.618759 5.166375 4.632638 5.208070 5.933094 44 H 11.474948 6.864970 4.778418 5.186551 7.124940 45 H 4.587305 6.825599 5.997894 7.008172 6.640109 46 H 4.600529 5.593203 4.470939 5.942189 3.822971 47 H 2.674482 8.950905 7.788142 9.076920 8.139954 48 H 2.673190 8.068386 6.704397 8.303165 6.075084 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964533 4.801582 0.000000 39 H 3.097212 4.633685 2.389004 0.000000 40 H 4.973707 6.199892 5.988073 4.955817 0.000000 41 H 4.461147 6.230693 4.723858 2.501634 4.297755 42 H 6.204793 6.991366 4.582097 5.345881 4.213216 43 H 6.842571 5.654554 6.600920 8.272236 9.366273 44 H 7.148842 8.296946 3.767694 4.597781 6.605424 45 H 7.951035 6.661108 7.482477 9.248829 11.197190 46 H 5.534216 4.945375 4.347681 5.924009 9.469618 47 H 9.689433 8.460518 8.859903 10.691178 13.301845 48 H 7.841338 7.199086 6.451511 8.004090 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127469 0.000000 43 H 10.431394 7.514603 0.000000 44 H 5.501810 4.169017 9.341490 0.000000 45 H 11.600507 9.311765 2.266641 10.393276 0.000000 46 H 8.400486 8.025079 4.774355 7.657020 4.295509 47 H 13.147515 11.272938 4.702306 11.668676 2.461120 48 H 10.446423 10.258402 6.322360 9.332957 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905215043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000815 -0.000003223 -0.000002015 2 9 0.000000539 -0.000002420 -0.000000069 3 9 -0.000000299 0.000001273 0.000000727 4 8 -0.000000254 0.000001371 0.000000685 5 7 0.000000061 -0.000001054 0.000003194 6 7 0.000000119 -0.000000147 -0.000001615 7 7 -0.000000418 0.000000075 0.000003847 8 7 -0.000000202 -0.000001445 0.000005187 9 7 -0.000000547 0.000002718 -0.000001213 10 6 -0.000000022 -0.000000013 0.000000278 11 6 0.000000154 -0.000000363 -0.000001577 12 6 0.000000201 -0.000001394 0.000001532 13 6 -0.000000092 0.000000360 0.000000299 14 6 -0.000000043 0.000001024 -0.000002745 15 6 0.000000420 -0.000001058 -0.000001622 16 6 0.000000093 -0.000000891 0.000000252 17 6 -0.000000454 0.000001904 0.000000695 18 6 0.000000245 -0.000001210 -0.000001819 19 6 0.000000129 -0.000000611 0.000000317 20 6 -0.000000575 0.000002247 0.000000837 21 6 0.000000287 -0.000002047 0.000004056 22 6 0.000000697 -0.000002729 -0.000001844 23 6 -0.000000226 0.000001008 0.000000555 24 6 0.000000211 -0.000000288 -0.000001631 25 6 -0.000000159 0.000000395 0.000005421 26 6 0.000000439 -0.000001138 -0.000002031 27 6 -0.000000246 0.000001344 -0.000001182 28 6 0.000000131 -0.000000369 -0.000001882 29 6 -0.000000371 0.000002097 -0.000000989 30 6 -0.000000170 0.000001279 -0.000001482 31 6 -0.000000341 0.000002131 -0.000001307 32 1 0.000000400 -0.000001424 -0.000001881 33 1 0.000000218 -0.000001439 0.000001591 34 1 0.000000498 -0.000002591 0.000001060 35 1 -0.000000281 0.000002005 -0.000002388 36 1 -0.000000150 0.000001485 -0.000002659 37 1 0.000000100 0.000000672 -0.000004009 38 1 -0.000000472 0.000001537 0.000001900 39 1 -0.000000685 0.000002901 0.000000869 40 1 0.000000328 -0.000001597 0.000000144 41 1 -0.000000807 0.000003480 0.000001066 42 1 0.000000447 -0.000003119 0.000003477 43 1 0.000000923 -0.000003722 -0.000002096 44 1 -0.000000615 0.000001028 0.000006235 45 1 0.000000665 -0.000002351 -0.000002498 46 1 -0.000000363 0.000001929 -0.000000793 47 1 0.000000363 -0.000000977 -0.000002267 48 1 -0.000000693 0.000003356 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000031 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 1.73D-11 DEPred=-2.71D-11 R=-6.38D-01 Trust test=-6.38D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00210 0.00266 0.00338 0.00459 0.00642 Eigenvalues --- 0.00894 0.00940 0.01309 0.01504 0.01531 Eigenvalues --- 0.01606 0.01845 0.01986 0.02080 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02311 0.02319 0.02490 Eigenvalues --- 0.02508 0.02810 0.02907 0.03034 0.04099 Eigenvalues --- 0.04886 0.05190 0.05317 0.05635 0.05701 Eigenvalues --- 0.05726 0.05850 0.06552 0.06800 0.07268 Eigenvalues --- 0.07776 0.08447 0.08828 0.09228 0.12310 Eigenvalues --- 0.14215 0.15091 0.15337 0.15956 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16038 0.16050 0.16101 0.16328 0.17277 Eigenvalues --- 0.17677 0.20375 0.20504 0.20956 0.22055 Eigenvalues --- 0.22482 0.22772 0.23084 0.23728 0.24096 Eigenvalues --- 0.24269 0.24471 0.24929 0.25011 0.25254 Eigenvalues --- 0.25559 0.25968 0.26702 0.26819 0.28118 Eigenvalues --- 0.28500 0.29229 0.29839 0.31109 0.31724 Eigenvalues --- 0.32635 0.33842 0.34124 0.34307 0.34568 Eigenvalues --- 0.34584 0.34655 0.34977 0.35078 0.35237 Eigenvalues --- 0.35458 0.35479 0.35547 0.35617 0.35696 Eigenvalues --- 0.35751 0.35897 0.35935 0.36271 0.36560 Eigenvalues --- 0.37079 0.39983 0.40724 0.42164 0.42712 Eigenvalues --- 0.42929 0.43541 0.44477 0.45980 0.46147 Eigenvalues --- 0.46618 0.46888 0.47298 0.47560 0.47718 Eigenvalues --- 0.48225 0.49396 0.50244 0.51050 0.52349 Eigenvalues --- 0.52918 0.53417 0.55376 0.56581 0.60660 Eigenvalues --- 0.63585 0.65753 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.83263815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09609919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82199 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.30000 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 0.00000 -0.00001 -0.00001 1.96669 D14 -2.23902 -0.00000 0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16976 -0.00000 0.00000 -0.00001 -0.00001 -0.16977 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12975 -0.00000 0.00000 0.00000 0.00000 0.12976 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20720 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 0.00000 0.00000 -1.95864 D52 -0.93700 0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28327 -0.00000 0.00000 -0.00000 -0.00000 -1.28327 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25646 D66 0.88158 -0.00000 0.00000 -0.00000 -0.00000 0.88158 D67 -0.17301 -0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96503 -0.00000 0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12671 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 0.00000 -0.00004 -0.00004 -2.95752 D90 0.18417 -0.00000 0.00000 -0.00004 -0.00004 0.18413 D91 0.19220 -0.00000 0.00000 -0.00004 -0.00004 0.19216 D92 -2.94933 -0.00000 0.00000 -0.00004 -0.00004 -2.94937 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.246928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549760 2.613158 2 9 0 -3.555812 -0.925792 1.739877 3 9 0 -6.938345 -0.987070 -1.492577 4 8 0 -0.783350 0.307730 -1.220954 5 7 0 -2.204899 2.004742 0.785076 6 7 0 1.569476 -1.036502 0.238548 7 7 0 -1.995515 2.742867 -0.324576 8 7 0 -3.831082 3.466064 0.764908 9 7 0 8.697611 0.778760 -1.731854 10 6 0 -1.506805 -0.179094 -0.116106 11 6 0 -0.867422 -1.537310 0.291548 12 6 0 -1.388682 0.834269 1.047769 13 6 0 -2.976215 -0.397392 -0.489825 14 6 0 -0.783722 -2.490934 -0.902949 15 6 0 0.499035 -1.348826 0.899829 16 6 0 -3.934697 -0.765135 0.452708 17 6 0 -3.419986 -0.236699 -1.803084 18 6 0 2.669536 -0.932276 1.066359 19 6 0 -5.270004 -0.969427 0.152012 20 6 0 -4.751623 -0.432623 -2.158587 21 6 0 -3.307959 2.438356 1.413209 22 6 0 2.416825 -1.173157 2.389461 23 6 0 -5.651472 -0.795728 -1.169794 24 6 0 3.974367 -0.574139 0.479064 25 6 0 -2.994511 3.608088 -0.292206 26 6 0 5.158471 -0.666065 1.222949 27 6 0 4.034988 -0.132661 -0.849053 28 6 0 6.375832 -0.316961 0.660368 29 6 0 5.247873 0.217454 -1.423066 30 6 0 6.421639 0.126948 -0.666863 31 6 0 7.682357 0.487980 -1.256650 32 1 0 -1.519057 -1.968850 1.058445 33 1 0 -0.344511 1.144793 1.133319 34 1 0 -1.720168 0.407360 1.994174 35 1 0 -0.125939 -2.073285 -1.665883 36 1 0 -1.773972 -2.651225 -1.335297 37 1 0 -0.383413 -3.454974 -0.582209 38 1 0 -1.027226 1.242343 -1.341091 39 1 0 -2.694790 0.040905 -2.558923 40 1 0 -5.980316 -1.250647 0.919199 41 1 0 -5.092944 -0.308899 -3.179139 42 1 0 -3.676158 1.985212 2.323183 43 1 0 3.096205 -1.142900 3.228376 44 1 0 -3.115937 4.364885 -1.053799 45 1 0 5.135625 -1.023963 2.246427 46 1 0 3.118280 -0.065603 -1.422805 47 1 0 7.289900 -0.391308 1.238482 48 1 0 5.291628 0.561265 -2.450380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741559 4.679107 0.000000 4 O 4.530776 4.239651 6.295574 0.000000 5 N 4.975741 3.365209 6.045176 2.987443 0.000000 6 N 2.561234 5.341800 8.682295 3.077806 4.877885 7 N 5.885697 4.489493 6.301447 2.864041 1.349073 8 N 7.045469 4.507187 5.880623 4.817406 2.186399 9 N 9.345100 12.849311 15.737171 9.506393 11.256230 10 C 3.802517 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114331 6.351534 2.387237 3.818186 12 C 3.569924 2.876331 6.369411 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826756 14 C 3.953127 4.137473 6.363070 2.816673 5.008021 15 C 1.744472 4.162502 7.821068 2.981008 4.309390 16 C 5.225813 1.351358 3.585428 3.726013 3.282512 17 C 6.219882 3.611906 3.610861 2.754474 3.633052 18 C 2.534955 6.261679 9.942964 4.323405 5.697834 19 C 6.537330 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592571 21 C 5.820730 3.389046 5.775538 4.225167 1.341384 22 C 1.715217 6.012948 10.130353 5.046706 5.833818 23 C 7.481097 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643096 11.097080 5.128706 6.702806 25 C 7.009244 5.000048 6.173345 4.079727 2.086802 26 C 4.698244 8.733465 12.402019 6.498167 7.845009 27 C 4.972984 8.059272 11.025343 4.852693 6.795224 28 C 6.073532 10.008675 13.503760 7.428559 8.890152 29 C 6.290371 9.424229 12.245800 6.035283 7.975845 30 C 6.755829 10.317471 13.431754 7.228524 8.947145 31 C 8.189495 11.716415 14.696815 8.467701 10.209165 32 H 2.789257 2.387612 6.069620 3.304503 4.041601 33 H 3.266058 3.868809 7.410723 2.536899 2.078901 34 H 3.218257 2.282882 6.428937 3.350314 2.061191 35 H 4.400736 4.967894 6.900636 2.509856 5.192261 36 H 4.818387 3.950793 5.428158 3.122470 5.134171 37 H 3.891547 4.674716 7.063035 3.837432 5.915724 38 H 5.159524 4.537281 6.319379 0.973350 2.547304 39 H 6.419169 4.489492 4.494617 2.348395 3.908834 40 H 6.954882 2.580167 2.608440 5.832431 4.986915 41 H 8.326442 5.190380 2.590350 4.773607 5.422982 42 H 5.678570 2.971308 5.834068 4.872699 2.128557 43 H 2.451320 6.819978 11.090711 6.078800 6.631672 44 H 7.964969 5.999115 6.591415 4.682885 3.127576 45 H 4.423836 8.706740 12.639710 6.987875 8.074150 46 H 4.905136 7.435454 10.098994 3.924644 6.123504 47 H 6.774301 10.870444 14.500227 8.468462 9.802951 48 H 7.116547 9.901858 12.364747 6.203315 8.291545 6 7 8 9 10 6 N 0.000000 7 N 5.225887 0.000000 8 N 7.050970 2.253730 0.000000 9 N 7.614984 10.962714 13.054639 0.000000 10 C 3.213165 2.969875 4.411987 10.375849 0.000000 11 C 2.488390 4.469018 5.834476 10.047298 1.555552 12 C 3.592398 2.427822 3.601621 10.462442 1.547728 13 C 4.647826 3.293981 4.151078 11.798482 1.531824 14 C 2.992645 5.403298 6.895939 10.063481 2.546875 15 C 1.296411 4.946099 6.476981 8.869556 2.534520 16 C 5.515018 4.082973 4.243966 12.912441 2.561572 17 C 5.450016 3.618414 4.524825 12.160279 2.551367 18 C 1.380677 6.099514 7.854572 6.862604 4.405375 19 C 6.840356 4.972981 4.703161 14.202091 3.854631 20 C 6.787283 4.587316 4.959232 13.510420 3.842506 21 C 6.102773 2.198893 1.322927 12.521158 3.526188 22 C 2.315838 6.493842 7.949710 7.761668 4.760347 23 C 7.360943 5.157720 5.021928 14.446145 4.320736 24 C 2.460718 6.876617 8.793747 5.387720 5.527526 25 C 6.533291 1.321987 1.355548 12.115421 4.072718 26 C 3.739941 8.074352 9.904361 4.831552 6.815872 27 C 2.842280 6.701545 8.799475 4.832192 5.590245 28 C 4.878190 8.967280 10.885923 3.509130 7.921988 29 C 4.226579 7.749262 9.887777 3.508719 6.891377 30 C 5.071181 8.820922 10.877406 2.595980 7.953441 31 C 6.475105 9.980706 12.062959 1.158064 9.283670 32 H 3.328744 4.933562 5.913537 10.941455 2.140781 33 H 3.036776 2.721233 4.204784 9.492270 2.159784 34 H 3.998590 3.302576 3.914425 11.070292 2.200621 35 H 2.752491 5.337578 7.093745 9.273271 2.810082 36 H 4.032736 5.492437 6.787031 11.026156 2.769338 37 H 3.215031 6.409250 7.848690 10.085196 3.494375 38 H 3.798849 2.054862 4.152322 9.743719 1.936768 39 H 5.212543 3.575178 4.906193 11.446191 2.725264 40 H 7.583436 5.777004 5.185593 15.052845 4.715123 41 H 7.523152 5.201526 5.603405 13.908884 4.717988 42 H 6.402588 3.226334 2.155260 13.077042 3.916688 43 H 3.358764 7.324497 8.677473 7.724792 5.770804 44 H 7.266239 2.101917 2.151048 12.364464 4.910837 45 H 4.092574 8.464763 10.136917 5.635980 7.100510 46 H 2.470128 5.936708 8.096443 5.651318 4.807469 47 H 5.842893 9.923967 11.780486 3.489070 8.902919 48 H 4.861852 7.898157 10.099494 3.487736 7.226041 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059512 0.000000 15 C 1.507560 2.889856 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839900 4.494284 17 C 3.548895 3.660674 1.395495 3.583533 4.888895 18 C 3.671031 4.426077 5.880673 4.269962 2.216375 19 C 4.441249 4.372684 2.449622 4.853314 5.829664 20 C 4.723401 4.816130 2.436818 4.643007 6.145140 21 C 4.797944 2.527898 3.431189 6.002854 5.394396 22 C 3.914093 4.506860 6.162546 4.777028 2.434704 23 C 5.056936 5.074037 2.788912 5.161387 6.512910 24 C 4.940221 5.573987 7.020013 5.312577 3.585404 25 C 5.598250 3.473944 4.010394 6.516031 6.180357 26 C 6.159380 6.719144 8.317385 6.569569 4.720266 27 C 5.225671 5.826584 7.025389 5.365102 4.128028 28 C 7.354591 7.858950 9.422855 7.643908 5.971502 29 C 6.589076 7.108400 8.299674 6.632196 5.513668 30 C 7.537819 8.027539 9.414135 7.669829 6.301561 31 C 8.921739 9.365576 10.722736 8.981844 7.721682 32 H 1.094982 2.806170 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190203 2.642768 34 H 2.721737 1.089870 2.897504 4.203613 3.034245 35 H 2.160695 4.172804 3.509388 1.090494 2.738305 36 H 2.170084 4.239826 2.690720 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766778 3.750380 39 H 3.735669 3.917087 2.133652 3.578357 4.908649 40 H 5.159245 5.044454 3.426079 5.644743 6.480124 41 H 5.604436 5.735429 3.423563 5.339636 6.999261 42 H 4.942135 2.860751 3.752297 6.229767 5.529374 43 H 4.948823 5.364555 7.159265 5.825708 3.494256 44 H 6.457684 4.457044 4.797591 7.243220 7.037839 45 H 6.334165 6.888860 8.583799 6.863617 4.839094 46 H 4.581565 5.217874 6.174415 4.623645 3.728503 47 H 8.291677 8.766766 10.410581 8.612638 6.866395 48 H 7.060884 7.545735 8.551025 6.972828 6.151528 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634787 6.767556 0.000000 19 C 1.383907 2.789598 7.992103 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402604 4.184855 6.871092 4.129555 4.804624 22 C 6.652769 7.247258 1.368387 8.008435 8.521724 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911414 7.745872 1.475047 9.258597 9.117025 25 C 4.534746 4.152851 7.385258 5.131163 4.785203 26 C 9.126269 9.106654 2.508025 10.487709 10.473741 27 C 8.100030 7.516491 2.484482 9.396020 8.888723 28 C 10.322354 10.101143 3.778898 11.675172 11.479553 29 C 9.423566 8.688064 3.763899 10.701182 10.047562 30 C 10.454805 9.913669 4.266649 11.771454 11.286282 31 C 11.808816 11.139380 5.704549 13.109997 12.500594 32 H 2.766074 3.847366 4.314957 3.986235 4.812356 33 H 4.123165 4.470965 3.661035 5.449162 5.722545 34 H 2.941938 4.209912 4.682411 4.229709 5.209675 35 H 4.550420 3.773939 4.072067 5.566386 4.932695 36 H 3.379797 2.959413 5.335494 4.154849 3.803473 37 H 4.573610 4.590056 4.289788 5.531347 5.540834 38 H 3.962457 2.850667 4.918418 5.012230 4.164726 39 H 3.355144 1.083636 6.547194 3.873198 2.148269 40 H 2.153577 3.872235 8.656960 1.082684 3.413447 41 H 3.839271 2.167378 8.869552 3.400619 1.083205 42 H 3.336154 4.693463 7.096420 3.998027 5.204691 43 H 7.568396 8.282363 2.213758 8.915580 9.545275 44 H 5.408977 4.672093 8.125680 5.877829 5.187689 45 H 9.249603 9.498253 2.735427 10.614456 10.840272 46 H 7.331533 6.551550 2.673655 8.582555 7.912740 47 H 11.258275 11.134482 4.655109 12.620057 12.511597 48 H 9.762803 8.771999 4.633949 10.984695 10.096526 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756391 8.826560 0.000000 24 C 7.935996 2.536608 9.768552 0.000000 25 C 2.091641 7.702870 5.217585 8.164015 0.000000 26 C 9.019649 3.022336 11.072348 1.401398 9.329266 27 C 8.102273 3.766837 9.714425 1.400883 7.982302 28 C 10.096255 4.404154 12.175169 2.421992 10.203761 29 C 9.283271 4.948130 10.949265 2.422093 8.983994 30 C 10.214421 5.202877 12.118758 2.791740 10.046024 31 C 11.476897 6.616595 13.395762 4.229656 11.165158 32 H 4.769642 4.230354 4.839227 5.697246 5.924817 33 H 3.245561 3.817822 6.101949 4.694197 3.888759 34 H 2.642639 4.446235 5.187799 5.973829 4.134748 35 H 6.321468 4.870492 5.692958 4.864232 6.511044 36 H 5.984249 5.798386 4.301775 6.375704 6.461947 37 H 6.875028 4.677483 5.930371 5.330644 7.535834 38 H 3.770724 5.622557 5.056355 5.623923 3.250711 39 H 4.679912 7.217275 3.372181 7.354271 4.237055 40 H 4.581952 8.525237 2.163095 9.987347 5.830080 41 H 5.641209 9.388976 2.141594 9.781050 5.299112 42 H 1.081186 6.863245 4.882251 8.275361 3.152559 43 H 7.558673 1.079931 9.797259 2.941662 8.489005 44 H 3.136003 8.552041 5.751028 8.775878 1.080514 45 H 9.163843 2.726645 11.317425 2.162044 9.695343 46 H 7.457166 4.031387 8.803729 2.146765 7.220836 47 H 10.970513 5.067830 13.169755 3.406303 11.140345 48 H 9.612684 5.890396 11.101026 3.406752 9.088507 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805416 6.152850 8.075672 7.531876 8.391884 33 H 5.793967 4.974103 6.893723 6.218506 7.075129 34 H 7.004478 6.441847 8.237045 7.763195 8.570226 35 H 6.184708 4.663320 7.125247 5.846734 6.979244 36 H 7.651421 6.350088 8.709235 7.585732 8.679464 37 H 6.461353 5.534550 7.555032 6.775334 7.690648 38 H 6.962699 5.268657 7.825761 6.358772 7.562029 39 H 8.745060 6.945768 9.631619 8.025412 9.311100 40 H 11.158252 10.231468 12.394078 11.563466 12.578627 41 H 11.162323 9.422287 12.094408 10.502063 11.793520 42 H 9.289266 8.602921 10.445452 9.838581 10.693878 43 H 2.915828 4.304338 4.246504 5.302466 5.276734 44 H 9.947857 8.450181 10.721554 9.342957 10.443906 45 H 1.084491 3.404089 2.133904 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400832 3.328653 0.000000 34 H 9.948962 2.561720 1.782501 0.000000 35 H 8.227821 3.061641 4.270753 4.700126 0.000000 36 H 9.964083 2.502123 4.748386 4.521417 1.777446 37 H 9.003244 2.487971 4.909420 4.831386 1.774742 38 H 8.742599 4.038741 2.568720 3.507329 3.451260 39 H 10.468093 4.301954 4.513871 4.670639 3.444751 40 H 13.943665 4.520845 6.127502 4.696107 6.452373 41 H 12.943697 5.786642 6.577091 6.217058 5.483989 42 H 12.003032 4.678381 3.636200 2.534513 6.707317 43 H 6.618763 5.166375 4.632637 5.208072 5.933094 44 H 11.474959 6.864969 4.778418 5.186551 7.124939 45 H 4.587305 6.825607 5.997867 7.008154 6.640129 46 H 4.600529 5.593196 4.470990 5.942223 3.822935 47 H 2.674482 8.950909 7.788126 9.076909 8.139967 48 H 2.673190 8.068380 6.704436 8.303194 6.075057 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964535 4.801582 0.000000 39 H 3.097213 4.633685 2.389004 0.000000 40 H 4.973701 6.199888 5.988073 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297755 42 H 6.204783 6.991359 4.582096 5.345874 4.213205 43 H 6.842571 5.654554 6.600916 8.272233 9.366277 44 H 7.148840 8.296945 3.767694 4.597779 6.605422 45 H 7.951054 6.661139 7.482457 9.248823 11.197190 46 H 5.534187 4.945330 4.347714 5.924009 9.469623 47 H 9.689445 8.460538 8.859887 10.691171 13.301844 48 H 7.841314 7.199050 6.451535 8.004088 11.903521 41 42 43 44 45 41 H 0.000000 42 H 6.127460 0.000000 43 H 10.431393 7.514610 0.000000 44 H 5.501807 4.169017 9.341489 0.000000 45 H 11.600504 9.311742 2.266629 10.393240 0.000000 46 H 8.400482 8.025126 4.774363 7.657078 4.295509 47 H 13.147509 11.272926 4.702302 11.668649 2.461119 48 H 10.446416 10.258446 6.322367 9.333012 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905971458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1623 869. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1623 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000742 -0.000003129 -0.000001960 2 9 0.000000511 -0.000002404 -0.000000104 3 9 -0.000000307 0.000001288 0.000000719 4 8 -0.000000388 0.000001421 0.000000664 5 7 0.000000100 -0.000001216 0.000003049 6 7 0.000000285 -0.000000219 -0.000001493 7 7 -0.000000254 0.000000294 0.000003980 8 7 0.000000059 -0.000001085 0.000005388 9 7 -0.000000517 0.000002766 -0.000001209 10 6 0.000000039 0.000000008 0.000000293 11 6 0.000000195 -0.000000483 -0.000001531 12 6 0.000000221 -0.000001407 0.000001467 13 6 -0.000000097 0.000000355 0.000000458 14 6 -0.000000056 0.000000997 -0.000002735 15 6 0.000000221 -0.000001099 -0.000001682 16 6 0.000000181 -0.000000882 0.000000224 17 6 -0.000000490 0.000001936 0.000000664 18 6 0.000000461 -0.000001059 -0.000001699 19 6 0.000000092 -0.000000590 0.000000267 20 6 -0.000000528 0.000002251 0.000000823 21 6 0.000000092 -0.000001935 0.000003918 22 6 0.000000767 -0.000002746 -0.000002130 23 6 -0.000000256 0.000000966 0.000000629 24 6 0.000000121 -0.000000332 -0.000001646 25 6 -0.000000485 -0.000000066 0.000005295 26 6 0.000000186 -0.000001166 -0.000002147 27 6 -0.000000228 0.000001297 -0.000000931 28 6 0.000000222 -0.000000465 -0.000001760 29 6 -0.000000646 0.000002172 -0.000001094 30 6 -0.000000314 0.000001244 -0.000001333 31 6 -0.000000039 0.000002157 -0.000001474 32 1 0.000000431 -0.000001433 -0.000001910 33 1 0.000000213 -0.000001428 0.000001597 34 1 0.000000475 -0.000002597 0.000001057 35 1 -0.000000275 0.000002011 -0.000002398 36 1 -0.000000157 0.000001468 -0.000002674 37 1 0.000000110 0.000000657 -0.000004013 38 1 -0.000000441 0.000001549 0.000001895 39 1 -0.000000652 0.000002896 0.000000855 40 1 0.000000340 -0.000001588 0.000000143 41 1 -0.000000808 0.000003472 0.000001066 42 1 0.000000454 -0.000003148 0.000003525 43 1 0.000000927 -0.000003733 -0.000002111 44 1 -0.000000598 0.000001012 0.000006267 45 1 0.000000688 -0.000002437 -0.000002517 46 1 -0.000000342 0.000002015 -0.000000774 47 1 0.000000402 -0.000001032 -0.000002317 48 1 -0.000000651 0.000003445 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006267 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000082 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= -9.09D-12 DEPred=-7.25D-12 R= 1.26D+00 Trust test= 1.26D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00210 0.00266 0.00338 0.00459 0.00642 Eigenvalues --- 0.00894 0.00940 0.01309 0.01504 0.01531 Eigenvalues --- 0.01606 0.01845 0.01986 0.02080 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02311 0.02319 0.02490 Eigenvalues --- 0.02508 0.02810 0.02907 0.03034 0.04099 Eigenvalues --- 0.04886 0.05190 0.05317 0.05635 0.05701 Eigenvalues --- 0.05726 0.05850 0.06552 0.06800 0.07268 Eigenvalues --- 0.07776 0.08447 0.08828 0.09228 0.12310 Eigenvalues --- 0.14215 0.15091 0.15337 0.15956 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16038 0.16050 0.16101 0.16328 0.17277 Eigenvalues --- 0.17677 0.20375 0.20504 0.20956 0.22055 Eigenvalues --- 0.22482 0.22772 0.23084 0.23728 0.24096 Eigenvalues --- 0.24269 0.24471 0.24929 0.25011 0.25254 Eigenvalues --- 0.25559 0.25968 0.26702 0.26819 0.28118 Eigenvalues --- 0.28500 0.29229 0.29839 0.31109 0.31724 Eigenvalues --- 0.32635 0.33842 0.34124 0.34307 0.34568 Eigenvalues --- 0.34584 0.34655 0.34977 0.35078 0.35237 Eigenvalues --- 0.35458 0.35479 0.35547 0.35617 0.35696 Eigenvalues --- 0.35751 0.35897 0.35935 0.36271 0.36560 Eigenvalues --- 0.37079 0.39983 0.40724 0.42164 0.42712 Eigenvalues --- 0.42929 0.43541 0.44477 0.45980 0.46147 Eigenvalues --- 0.46618 0.46888 0.47298 0.47560 0.47718 Eigenvalues --- 0.48225 0.49396 0.50244 0.51050 0.52349 Eigenvalues --- 0.52918 0.53417 0.55376 0.56581 0.60660 Eigenvalues --- 0.63585 0.65753 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.88725837D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18290 0.81710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 0.00000 -0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 0.00000 -0.00000 0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 -0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 -0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 -0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 0.00000 1.29999 D8 3.02898 -0.00000 0.00000 -0.00000 0.00000 3.02898 D9 0.01396 -0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 -0.00000 0.00000 -1.01977 D11 1.05770 0.00000 0.00000 -0.00000 0.00000 1.05770 D12 3.12696 0.00000 0.00000 -0.00000 0.00000 3.12696 D13 1.96669 0.00000 0.00001 -0.00000 0.00000 1.96670 D14 -2.23903 0.00000 0.00001 -0.00000 0.00000 -2.23902 D15 -0.16977 0.00000 0.00001 -0.00000 0.00000 -0.16976 D16 -0.01977 -0.00000 0.00000 -0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 -0.00000 0.00000 -0.00000 -3.01910 D19 0.12976 0.00000 -0.00000 0.00000 -0.00000 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 -0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00000 -0.00000 0.00000 1.22382 D32 -3.00989 0.00000 0.00000 -0.00000 0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 -0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 -0.00000 0.00000 -0.84227 D35 1.20720 0.00000 0.00000 -0.00000 0.00000 1.20721 D36 1.16422 0.00000 0.00000 -0.00000 0.00000 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00000 0.00000 -2.96542 D38 -0.91595 0.00000 0.00000 -0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 -0.00000 0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 -0.00000 0.00000 0.00000 -1.95864 D52 -0.93700 -0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 0.00000 2.20573 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 0.00000 0.00000 -0.00000 0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25646 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88158 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17301 D68 2.96503 0.00000 0.00000 0.00000 0.00000 2.96503 D69 0.00755 0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12671 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95752 0.00000 0.00003 0.00000 0.00003 -2.95749 D90 0.18413 0.00000 0.00003 0.00000 0.00003 0.18416 D91 0.19216 0.00000 0.00003 0.00000 0.00003 0.19219 D92 -2.94937 0.00000 0.00003 0.00000 0.00003 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.349005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549760 2.613160 2 9 0 -3.555810 -0.925784 1.739881 3 9 0 -6.938348 -0.987073 -1.492568 4 8 0 -0.783351 0.307722 -1.220960 5 7 0 -2.204896 2.004744 0.785066 6 7 0 1.569475 -1.036502 0.238549 7 7 0 -1.995512 2.742863 -0.324590 8 7 0 -3.831075 3.466070 0.764896 9 7 0 8.697609 0.778771 -1.731848 10 6 0 -1.506805 -0.179097 -0.116108 11 6 0 -0.867422 -1.537312 0.291550 12 6 0 -1.388679 0.834271 1.047762 13 6 0 -2.976216 -0.397395 -0.489824 14 6 0 -0.783723 -2.490940 -0.902944 15 6 0 0.499034 -1.348826 0.899831 16 6 0 -3.934697 -0.765132 0.452712 17 6 0 -3.419989 -0.236708 -1.803083 18 6 0 2.669535 -0.932276 1.066361 19 6 0 -5.270005 -0.969425 0.152019 20 6 0 -4.751626 -0.432632 -2.158583 21 6 0 -3.307952 2.438364 1.413199 22 6 0 2.416825 -1.173158 2.389462 23 6 0 -5.651474 -0.795731 -1.169787 24 6 0 3.974366 -0.574138 0.479066 25 6 0 -2.994507 3.608086 -0.292222 26 6 0 5.158474 -0.666097 1.222940 27 6 0 4.034983 -0.132625 -0.849040 28 6 0 6.375835 -0.316991 0.660361 29 6 0 5.247867 0.217493 -1.423051 30 6 0 6.421638 0.126955 -0.666858 31 6 0 7.682355 0.487989 -1.256644 32 1 0 -1.519058 -1.968849 1.058448 33 1 0 -0.344508 1.144794 1.133310 34 1 0 -1.720165 0.407366 1.994169 35 1 0 -0.125940 -2.073293 -1.665879 36 1 0 -1.773973 -2.651231 -1.335292 37 1 0 -0.383414 -3.454979 -0.582201 38 1 0 -1.027227 1.242335 -1.341100 39 1 0 -2.694794 0.040892 -2.558925 40 1 0 -5.980316 -1.250641 0.919208 41 1 0 -5.092949 -0.308912 -3.179135 42 1 0 -3.676149 1.985224 2.323177 43 1 0 3.096205 -1.142899 3.228377 44 1 0 -3.115933 4.364881 -1.053818 45 1 0 5.135631 -1.024025 2.246408 46 1 0 3.118271 -0.065542 -1.422783 47 1 0 7.289906 -0.391363 1.238466 48 1 0 5.291619 0.561332 -2.450356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445794 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530780 4.239651 6.295574 0.000000 5 N 4.975745 3.365209 6.045176 2.987442 0.000000 6 N 2.561234 5.341798 8.682296 3.077807 4.877882 7 N 5.885701 4.489493 6.301446 2.864041 1.349073 8 N 7.045472 4.507189 5.880627 4.817407 2.186399 9 N 9.345099 12.849307 15.737173 9.506393 11.256219 10 C 3.802519 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114331 6.351534 2.387237 3.818187 12 C 3.569927 2.876331 6.369411 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826756 14 C 3.953126 4.137475 6.363072 2.816672 5.008021 15 C 1.744473 4.162501 7.821067 2.981010 4.309390 16 C 5.225812 1.351358 3.585428 3.726013 3.282512 17 C 6.219882 3.611906 3.610861 2.754474 3.633052 18 C 2.534955 6.261677 9.942964 4.323408 5.697832 19 C 6.537328 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592571 21 C 5.820733 3.389048 5.775541 4.225168 1.341384 22 C 1.715217 6.012946 10.130353 5.046710 5.833819 23 C 7.481096 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643093 11.097080 5.128707 6.702801 25 C 7.009248 5.000048 6.173346 4.079727 2.086802 26 C 4.698244 8.733465 12.402020 6.498173 7.845020 27 C 4.972983 8.059265 11.025343 4.852687 6.795199 28 C 6.073532 10.008675 13.503762 7.428565 8.890160 29 C 6.290370 9.424222 12.245801 6.035278 7.975821 30 C 6.755829 10.317467 13.431756 7.228525 8.947136 31 C 8.189495 11.716411 14.696817 8.467701 10.209156 32 H 2.789257 2.387613 6.069619 3.304503 4.041602 33 H 3.266063 3.868809 7.410723 2.536899 2.078901 34 H 3.218259 2.282881 6.428937 3.350314 2.061191 35 H 4.400735 4.967896 6.900639 2.509856 5.192261 36 H 4.818385 3.950797 5.428161 3.122468 5.134171 37 H 3.891544 4.674718 7.063037 3.837432 5.915724 38 H 5.159528 4.537281 6.319380 0.973350 2.547303 39 H 6.419170 4.489492 4.494617 2.348395 3.908834 40 H 6.954879 2.580167 2.608440 5.832431 4.986915 41 H 8.326442 5.190380 2.590350 4.773606 5.422983 42 H 5.678571 2.971311 5.834072 4.872700 2.128557 43 H 2.451321 6.819975 11.090710 6.078804 6.631673 44 H 7.964973 5.999115 6.591416 4.682885 3.127576 45 H 4.423837 8.706743 12.639710 6.987885 8.074174 46 H 4.905134 7.435443 10.098994 3.924629 6.123462 47 H 6.774302 10.870446 14.500229 8.468470 9.802967 48 H 7.116546 9.901848 12.364749 6.203305 8.291509 6 7 8 9 10 6 N 0.000000 7 N 5.225884 0.000000 8 N 7.050967 2.253730 0.000000 9 N 7.614984 10.962704 13.054625 0.000000 10 C 3.213164 2.969874 4.411989 10.375847 0.000000 11 C 2.488390 4.469017 5.834477 10.047298 1.555552 12 C 3.592394 2.427822 3.601621 10.462434 1.547728 13 C 4.647826 3.293980 4.151081 11.798482 1.531824 14 C 2.992646 5.403297 6.895942 10.063486 2.546875 15 C 1.296412 4.946099 6.476981 8.869557 2.534520 16 C 5.515017 4.082973 4.243969 12.912439 2.561572 17 C 5.450017 3.618414 4.524829 12.160282 2.551367 18 C 1.380677 6.099513 7.854569 6.862604 4.405375 19 C 6.840356 4.972981 4.703164 14.202091 3.854631 20 C 6.787284 4.587316 4.959236 13.510423 3.842506 21 C 6.102769 2.198893 1.322927 12.521145 3.526190 22 C 2.315838 6.493845 7.949711 7.761667 4.760348 23 C 7.360943 5.157719 5.021933 14.446147 4.320736 24 C 2.460718 6.876613 8.793742 5.387720 5.527525 25 C 6.533288 1.321987 1.355548 12.115409 4.072718 26 C 3.739939 8.074366 9.904373 4.831552 6.815876 27 C 2.842283 6.701518 8.799446 4.832192 5.590238 28 C 4.878188 8.967290 10.885930 3.509130 7.921991 29 C 4.226581 7.749236 9.887747 3.508719 6.891370 30 C 5.071181 8.820915 10.877395 2.595980 7.953440 31 C 6.475105 9.980697 12.062946 1.158064 9.283668 32 H 3.328744 4.933562 5.913539 10.941456 2.140781 33 H 3.036771 2.721234 4.204783 9.492259 2.159784 34 H 3.998586 3.302576 3.914425 11.070283 2.200621 35 H 2.752492 5.337577 7.093747 9.273275 2.810082 36 H 4.032737 5.492436 6.787035 11.026160 2.769338 37 H 3.215033 6.409249 7.848692 10.085203 3.494375 38 H 3.798848 2.054861 4.152323 9.743716 1.936768 39 H 5.212545 3.575177 4.906197 11.446194 2.725264 40 H 7.583435 5.777003 5.185597 15.052843 4.715123 41 H 7.523154 5.201526 5.603409 13.908889 4.717988 42 H 6.402584 3.226334 2.155260 13.077028 3.916689 43 H 3.358764 7.324501 8.677473 7.724790 5.770806 44 H 7.266237 2.101917 2.151048 12.364452 4.910837 45 H 4.092569 8.464791 10.136944 5.635981 7.100517 46 H 2.470133 5.936661 8.096396 5.651319 4.807455 47 H 5.842891 9.923987 11.780504 3.489070 8.902924 48 H 4.861856 7.898116 10.099450 3.487736 7.226031 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889855 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839902 4.494284 17 C 3.548895 3.660674 1.395495 3.583533 4.888895 18 C 3.671031 4.426075 5.880673 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853316 5.829664 20 C 4.723401 4.816130 2.436818 4.643008 6.145140 21 C 4.797945 2.527898 3.431191 6.002856 5.394395 22 C 3.914093 4.506861 6.162547 4.777028 2.434704 23 C 5.056936 5.074037 2.788912 5.161389 6.512909 24 C 4.940221 5.573983 7.020013 5.312579 3.585404 25 C 5.598250 3.473944 4.010394 6.516032 6.180356 26 C 6.159377 6.719152 8.317388 6.569561 4.720264 27 C 5.225674 5.826564 7.025386 5.365117 4.128029 28 C 7.354589 7.858954 9.422857 7.643902 5.971500 29 C 6.589079 7.108381 8.299671 6.632209 5.513669 30 C 7.537820 8.027532 9.414135 7.669832 6.301561 31 C 8.921740 9.365568 10.722736 8.981848 7.721682 32 H 1.094982 2.806171 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642767 34 H 2.721738 1.089870 2.897503 4.203613 3.034244 35 H 2.160695 4.172804 3.509390 1.090494 2.738305 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766778 3.750381 39 H 3.735668 3.917087 2.133652 3.578356 4.908650 40 H 5.159245 5.044453 3.426079 5.644746 6.480123 41 H 5.604435 5.735429 3.423563 5.339637 6.999262 42 H 4.942137 2.860751 3.752300 6.229770 5.529373 43 H 4.948824 5.364557 7.159266 5.825707 3.494257 44 H 6.457684 4.457044 4.797591 7.243220 7.037839 45 H 6.334160 6.888878 8.583804 6.863600 4.839090 46 H 4.581571 5.217840 6.174407 4.623672 3.728506 47 H 8.291674 8.766777 10.410585 8.612627 6.866393 48 H 7.060888 7.545708 8.551019 6.972849 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402607 4.184858 6.871089 4.129558 4.804627 22 C 6.652767 7.247260 1.368387 8.008434 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911413 7.745873 1.475047 9.258596 9.117026 25 C 4.534746 4.152852 7.385257 5.131164 4.785204 26 C 9.126270 9.106658 2.508024 10.487709 10.473743 27 C 8.100025 7.516491 2.484482 9.396017 8.888724 28 C 10.322355 10.101147 3.778898 11.675173 11.479556 29 C 9.423562 8.688064 3.763899 10.701179 10.047564 30 C 10.454804 9.913671 4.266649 11.771453 11.286284 31 C 11.808815 11.139382 5.704549 13.109997 12.500598 32 H 2.766073 3.847365 4.314957 3.986234 4.812355 33 H 4.123164 4.470965 3.661032 5.449162 5.722545 34 H 2.941937 4.209912 4.682407 4.229708 5.209674 35 H 4.550422 3.773941 4.072067 5.566389 4.932698 36 H 3.379801 2.959413 5.335494 4.154853 3.803474 37 H 4.573612 4.590056 4.289788 5.531349 5.540834 38 H 3.962457 2.850668 4.918419 5.012230 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336158 4.693466 7.096415 3.998031 5.204696 43 H 7.568395 8.282364 2.213758 8.915578 9.545275 44 H 5.408978 4.672094 8.125679 5.877830 5.187690 45 H 9.249606 9.498256 2.735427 10.614457 10.840275 46 H 7.331525 6.551547 2.673655 8.582550 7.912739 47 H 11.258278 11.134487 4.655109 12.620059 12.511601 48 H 9.762797 8.771997 4.633949 10.984692 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756394 8.826560 0.000000 24 C 7.935990 2.536607 9.768553 0.000000 25 C 2.091641 7.702872 5.217586 8.164011 0.000000 26 C 9.019659 3.022337 11.072350 1.401398 9.329280 27 C 8.102247 3.766834 9.714424 1.400883 7.982274 28 C 10.096260 4.404154 12.175171 2.421992 10.203771 29 C 9.283244 4.948128 10.949265 2.422092 8.983965 30 C 10.214410 5.202876 12.118759 2.791740 10.046015 31 C 11.476885 6.616594 13.395764 4.229655 11.165147 32 H 4.769645 4.230354 4.839225 5.697246 5.924818 33 H 3.245561 3.817824 6.101949 4.694192 3.888759 34 H 2.642639 4.446234 5.187799 5.973824 4.134748 35 H 6.321470 4.870492 5.692961 4.864233 6.511044 36 H 5.984252 5.798386 4.301777 6.375705 6.461947 37 H 6.875030 4.677481 5.930372 5.330646 7.535834 38 H 3.770724 5.622561 5.056355 5.623923 3.250711 39 H 4.679915 7.217277 3.372181 7.354274 4.237056 40 H 4.581954 8.525234 2.163095 9.987346 5.830081 41 H 5.641212 9.388978 2.141594 9.781052 5.299113 42 H 1.081186 6.863243 4.882256 8.275353 3.152559 43 H 7.558673 1.079931 9.797258 2.941661 8.489007 44 H 3.136003 8.552044 5.751029 8.775875 1.080514 45 H 9.163867 2.726648 11.317426 2.162044 9.695372 46 H 7.457123 4.031384 8.803727 2.146765 7.220787 47 H 10.970528 5.067831 13.169758 3.406303 11.140366 48 H 9.612644 5.890393 11.101025 3.406751 9.088462 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531879 8.391884 33 H 5.793977 4.974077 6.893729 6.218483 7.075120 34 H 7.004484 6.441828 8.237048 7.763177 8.570219 35 H 6.184699 4.663335 7.125241 5.846748 6.979248 36 H 7.651413 6.350101 8.709229 7.585744 8.679467 37 H 6.461341 5.534571 7.555024 6.775353 7.690654 38 H 6.962708 5.268643 7.825769 6.358759 7.562027 39 H 8.745064 6.945769 9.631624 8.025413 9.311103 40 H 11.158252 10.231464 12.394078 11.563463 12.578626 41 H 11.162326 9.422290 12.094412 10.502067 11.793524 42 H 9.289273 8.602895 10.445456 9.838555 10.693867 43 H 2.915831 4.304333 4.246505 5.302461 5.276731 44 H 9.947873 8.450152 10.721566 9.342928 10.443898 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400822 3.328654 0.000000 34 H 9.948954 2.561721 1.782501 0.000000 35 H 8.227825 3.061641 4.270751 4.700126 0.000000 36 H 9.964087 2.502123 4.748386 4.521418 1.777446 37 H 9.003250 2.487971 4.909420 4.831387 1.774742 38 H 8.742596 4.038741 2.568720 3.507329 3.451259 39 H 10.468097 4.301953 4.513871 4.670639 3.444752 40 H 13.943663 4.520844 6.127501 4.696106 6.452376 41 H 12.943702 5.786640 6.577091 6.217057 5.483992 42 H 12.003019 4.678384 3.636199 2.534513 6.707319 43 H 6.618760 5.166375 4.632640 5.208072 5.933093 44 H 11.474949 6.864969 4.778418 5.186551 7.124939 45 H 4.587305 6.825600 5.997890 7.008170 6.640112 46 H 4.600529 5.593202 4.470946 5.942194 3.822965 47 H 2.674482 8.950906 7.788139 9.076918 8.139956 48 H 2.673190 8.068385 6.704402 8.303169 6.075080 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964533 4.801581 0.000000 39 H 3.097211 4.633684 2.389004 0.000000 40 H 4.973705 6.199890 5.988073 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297755 42 H 6.204788 6.991362 4.582096 5.345877 4.213209 43 H 6.842570 5.654553 6.600920 8.272236 9.366274 44 H 7.148840 8.296945 3.767694 4.597780 6.605422 45 H 7.951037 6.661113 7.482474 9.248828 11.197191 46 H 5.534211 4.945368 4.347685 5.924007 9.469618 47 H 9.689434 8.460521 8.859900 10.691176 13.301845 48 H 7.841334 7.199081 6.451513 8.004088 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127464 0.000000 43 H 10.431394 7.514607 0.000000 44 H 5.501809 4.169017 9.341492 0.000000 45 H 11.600506 9.311764 2.266639 10.393271 0.000000 46 H 8.400484 8.025086 4.774356 7.657028 4.295509 47 H 13.147513 11.272938 4.702306 11.668672 2.461120 48 H 10.446420 10.258409 6.322361 9.332964 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906345290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2399. 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 3.77D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1623 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000803 -0.000003173 -0.000002005 2 9 0.000000521 -0.000002414 -0.000000088 3 9 -0.000000330 0.000001278 0.000000712 4 8 -0.000000344 0.000001422 0.000000684 5 7 0.000000031 -0.000001137 0.000003174 6 7 0.000000089 -0.000000203 -0.000001546 7 7 -0.000000274 0.000000198 0.000004010 8 7 -0.000000071 -0.000001230 0.000005356 9 7 -0.000000544 0.000002738 -0.000001207 10 6 -0.000000021 -0.000000013 0.000000284 11 6 0.000000170 -0.000000418 -0.000001540 12 6 0.000000220 -0.000001389 0.000001488 13 6 -0.000000126 0.000000345 0.000000366 14 6 -0.000000047 0.000001000 -0.000002738 15 6 0.000000390 -0.000001071 -0.000001695 16 6 0.000000191 -0.000000869 0.000000173 17 6 -0.000000437 0.000001923 0.000000746 18 6 0.000000294 -0.000001139 -0.000001738 19 6 0.000000114 -0.000000605 0.000000312 20 6 -0.000000531 0.000002255 0.000000814 21 6 0.000000237 -0.000002023 0.000003895 22 6 0.000000709 -0.000002753 -0.000001918 23 6 -0.000000246 0.000000982 0.000000608 24 6 0.000000209 -0.000000312 -0.000001633 25 6 -0.000000389 0.000000131 0.000005287 26 6 0.000000422 -0.000001101 -0.000002052 27 6 -0.000000208 0.000001323 -0.000001173 28 6 0.000000165 -0.000000348 -0.000001952 29 6 -0.000000369 0.000002096 -0.000000986 30 6 -0.000000221 0.000001269 -0.000001412 31 6 -0.000000324 0.000002102 -0.000001328 32 1 0.000000429 -0.000001426 -0.000001897 33 1 0.000000207 -0.000001439 0.000001595 34 1 0.000000492 -0.000002585 0.000001045 35 1 -0.000000283 0.000002003 -0.000002389 36 1 -0.000000151 0.000001474 -0.000002670 37 1 0.000000104 0.000000657 -0.000004018 38 1 -0.000000448 0.000001534 0.000001887 39 1 -0.000000676 0.000002904 0.000000866 40 1 0.000000331 -0.000001596 0.000000144 41 1 -0.000000815 0.000003479 0.000001057 42 1 0.000000454 -0.000003126 0.000003476 43 1 0.000000935 -0.000003729 -0.000002103 44 1 -0.000000607 0.000001035 0.000006253 45 1 0.000000656 -0.000002375 -0.000002480 46 1 -0.000000373 0.000001945 -0.000000787 47 1 0.000000350 -0.000000981 -0.000002281 48 1 -0.000000686 0.000003364 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000016 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -1.82D-12 DEPred=-4.35D-11 R= 4.18D-02 Trust test= 4.18D-02 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00210 0.00266 0.00338 0.00459 0.00642 Eigenvalues --- 0.00894 0.00940 0.01309 0.01504 0.01531 Eigenvalues --- 0.01606 0.01845 0.01986 0.02080 0.02106 Eigenvalues --- 0.02148 0.02154 0.02188 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02226 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02311 0.02319 0.02490 Eigenvalues --- 0.02508 0.02810 0.02907 0.03034 0.04099 Eigenvalues --- 0.04886 0.05190 0.05317 0.05635 0.05701 Eigenvalues --- 0.05726 0.05850 0.06552 0.06800 0.07268 Eigenvalues --- 0.07776 0.08447 0.08828 0.09228 0.12310 Eigenvalues --- 0.14215 0.15091 0.15337 0.15956 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16038 0.16050 0.16101 0.16328 0.17277 Eigenvalues --- 0.17677 0.20375 0.20504 0.20956 0.22055 Eigenvalues --- 0.22482 0.22772 0.23084 0.23728 0.24096 Eigenvalues --- 0.24269 0.24471 0.24929 0.25011 0.25254 Eigenvalues --- 0.25559 0.25968 0.26702 0.26819 0.28118 Eigenvalues --- 0.28500 0.29229 0.29839 0.31109 0.31724 Eigenvalues --- 0.32635 0.33842 0.34124 0.34307 0.34568 Eigenvalues --- 0.34584 0.34655 0.34977 0.35078 0.35237 Eigenvalues --- 0.35458 0.35479 0.35547 0.35617 0.35696 Eigenvalues --- 0.35751 0.35897 0.35935 0.36271 0.36560 Eigenvalues --- 0.37079 0.39983 0.40724 0.42164 0.42712 Eigenvalues --- 0.42929 0.43541 0.44477 0.45980 0.46147 Eigenvalues --- 0.46618 0.46888 0.47298 0.47560 0.47718 Eigenvalues --- 0.48225 0.49396 0.50244 0.51050 0.52349 Eigenvalues --- 0.52918 0.53417 0.55376 0.56581 0.60660 Eigenvalues --- 0.63585 0.65753 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.44933557D-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: 0.88083 0.11917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 -0.00000 0.00000 -0.00000 2.15988 A42 2.12739 0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82200 -0.00000 -0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 -0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 -0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 -0.00000 0.00000 -0.00000 -1.01977 D11 1.05770 0.00000 -0.00000 0.00000 0.00000 1.05770 D12 3.12696 -0.00000 -0.00000 0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00000 0.00000 0.00000 1.96670 D14 -2.23902 0.00000 -0.00000 0.00000 0.00000 -2.23902 D15 -0.16976 -0.00000 -0.00000 0.00000 0.00000 -0.16976 D16 -0.01977 -0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00000 -0.00000 -3.01910 D19 0.12976 -0.00000 0.00000 -0.00000 -0.00000 0.12976 D20 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 -0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 -0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16422 -0.00000 -0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 -0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 0.00000 0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 -0.00000 0.00000 0.00000 -1.95864 D52 -0.93700 0.00000 -0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 -0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 -0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 -0.00000 0.00000 0.00000 -0.99529 D56 -3.08750 -0.00000 -0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 0.00000 -1.03935 D63 1.86188 -0.00000 -0.00000 0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 -0.00000 0.00000 -0.00000 0.88159 D67 -0.17301 -0.00000 -0.00000 0.00000 -0.00000 -0.17301 D68 2.96503 -0.00000 -0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 -0.00000 0.00000 -0.00000 -2.95749 D90 0.18416 -0.00000 -0.00000 0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 -0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 -0.00000 0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 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=-7.953121D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549760 2.613160 2 9 0 -3.555811 -0.925785 1.739880 3 9 0 -6.938347 -0.987073 -1.492571 4 8 0 -0.783351 0.307723 -1.220959 5 7 0 -2.204897 2.004743 0.785068 6 7 0 1.569475 -1.036502 0.238549 7 7 0 -1.995513 2.742864 -0.324588 8 7 0 -3.831076 3.466070 0.764899 9 7 0 8.697610 0.778768 -1.731849 10 6 0 -1.506805 -0.179097 -0.116108 11 6 0 -0.867422 -1.537311 0.291550 12 6 0 -1.388680 0.834271 1.047763 13 6 0 -2.976216 -0.397395 -0.489824 14 6 0 -0.783723 -2.490939 -0.902944 15 6 0 0.499035 -1.348826 0.899831 16 6 0 -3.934697 -0.765133 0.452711 17 6 0 -3.419988 -0.236707 -1.803084 18 6 0 2.669535 -0.932276 1.066361 19 6 0 -5.270005 -0.969425 0.152017 20 6 0 -4.751625 -0.432631 -2.158585 21 6 0 -3.307953 2.438363 1.413201 22 6 0 2.416825 -1.173157 2.389462 23 6 0 -5.651474 -0.795732 -1.169789 24 6 0 3.974367 -0.574138 0.479065 25 6 0 -2.994508 3.608087 -0.292219 26 6 0 5.158474 -0.666093 1.222941 27 6 0 4.034983 -0.132629 -0.849042 28 6 0 6.375835 -0.316987 0.660361 29 6 0 5.247868 0.217488 -1.423053 30 6 0 6.421638 0.126954 -0.666859 31 6 0 7.682356 0.487987 -1.256646 32 1 0 -1.519058 -1.968848 1.058449 33 1 0 -0.344509 1.144794 1.133312 34 1 0 -1.720166 0.407366 1.994170 35 1 0 -0.125940 -2.073293 -1.665879 36 1 0 -1.773973 -2.651231 -1.335291 37 1 0 -0.383414 -3.454979 -0.582201 38 1 0 -1.027227 1.242336 -1.341099 39 1 0 -2.694792 0.040894 -2.558924 40 1 0 -5.980316 -1.250642 0.919206 41 1 0 -5.092947 -0.308911 -3.179137 42 1 0 -3.676151 1.985223 2.323178 43 1 0 3.096205 -1.142898 3.228377 44 1 0 -3.115933 4.364882 -1.053814 45 1 0 5.135630 -1.024017 2.246410 46 1 0 3.118272 -0.065550 -1.422786 47 1 0 7.289906 -0.391357 1.238468 48 1 0 5.291620 0.561323 -2.450359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741558 4.679107 0.000000 4 O 4.530779 4.239651 6.295574 0.000000 5 N 4.975744 3.365209 6.045176 2.987443 0.000000 6 N 2.561234 5.341799 8.682296 3.077807 4.877883 7 N 5.885701 4.489492 6.301446 2.864041 1.349073 8 N 7.045472 4.507189 5.880629 4.817407 2.186399 9 N 9.345100 12.849309 15.737173 9.506393 11.256222 10 C 3.802519 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114331 6.351534 2.387237 3.818187 12 C 3.569927 2.876331 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953126 4.137475 6.363071 2.816672 5.008021 15 C 1.744473 4.162502 7.821068 2.981009 4.309390 16 C 5.225813 1.351358 3.585428 3.726013 3.282512 17 C 6.219882 3.611906 3.610861 2.754474 3.633053 18 C 2.534955 6.261678 9.942964 4.323407 5.697833 19 C 6.537329 2.337022 2.342722 4.862739 4.317560 20 C 7.374199 4.107457 2.352176 4.144209 4.592571 21 C 5.820733 3.389048 5.775542 4.225168 1.341384 22 C 1.715217 6.012947 10.130353 5.046709 5.833819 23 C 7.481096 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643094 11.097080 5.128707 6.702803 25 C 7.009247 5.000048 6.173347 4.079728 2.086802 26 C 4.698244 8.733466 12.402020 6.498172 7.845019 27 C 4.972983 8.059267 11.025343 4.852688 6.795203 28 C 6.073532 10.008676 13.503761 7.428564 8.890160 29 C 6.290370 9.424223 12.245801 6.035278 7.975825 30 C 6.755829 10.317468 13.431756 7.228525 8.947139 31 C 8.189495 11.716412 14.696817 8.467701 10.209158 32 H 2.789257 2.387613 6.069620 3.304503 4.041602 33 H 3.266062 3.868809 7.410723 2.536899 2.078901 34 H 3.218259 2.282881 6.428937 3.350314 2.061191 35 H 4.400735 4.967896 6.900638 2.509856 5.192262 36 H 4.818385 3.950796 5.428160 3.122469 5.134171 37 H 3.891545 4.674717 7.063036 3.837432 5.915724 38 H 5.159527 4.537281 6.319379 0.973350 2.547303 39 H 6.419170 4.489492 4.494617 2.348395 3.908835 40 H 6.954880 2.580167 2.608440 5.832431 4.986915 41 H 8.326442 5.190380 2.590350 4.773606 5.422983 42 H 5.678571 2.971310 5.834073 4.872700 2.128557 43 H 2.451321 6.819977 11.090711 6.078803 6.631673 44 H 7.964973 5.999115 6.591417 4.682886 3.127576 45 H 4.423837 8.706743 12.639710 6.987884 8.074172 46 H 4.905135 7.435445 10.098993 3.924631 6.123468 47 H 6.774302 10.870446 14.500229 8.468469 9.802966 48 H 7.116546 9.901850 12.364748 6.203307 8.291515 6 7 8 9 10 6 N 0.000000 7 N 5.225885 0.000000 8 N 7.050968 2.253730 0.000000 9 N 7.614984 10.962707 13.054628 0.000000 10 C 3.213165 2.969874 4.411989 10.375848 0.000000 11 C 2.488390 4.469018 5.834478 10.047299 1.555552 12 C 3.592395 2.427822 3.601621 10.462436 1.547728 13 C 4.647826 3.293980 4.151082 11.798482 1.531824 14 C 2.992646 5.403298 6.895942 10.063485 2.546876 15 C 1.296411 4.946099 6.476981 8.869557 2.534520 16 C 5.515017 4.082973 4.243970 12.912440 2.561572 17 C 5.450016 3.618414 4.524830 12.160281 2.551367 18 C 1.380677 6.099514 7.854570 6.862604 4.405375 19 C 6.840356 4.972981 4.703165 14.202091 3.854631 20 C 6.787284 4.587316 4.959238 13.510422 3.842506 21 C 6.102770 2.198893 1.322927 12.521148 3.526190 22 C 2.315838 6.493845 7.949711 7.761667 4.760348 23 C 7.360943 5.157720 5.021934 14.446147 4.320736 24 C 2.460718 6.876615 8.793743 5.387720 5.527525 25 C 6.533289 1.321987 1.355548 12.115412 4.072718 26 C 3.739939 8.074365 9.904372 4.831552 6.815876 27 C 2.842283 6.701523 8.799451 4.832192 5.590239 28 C 4.878188 8.967290 10.885930 3.509130 7.921990 29 C 4.226581 7.749240 9.887752 3.508719 6.891371 30 C 5.071181 8.820917 10.877397 2.595980 7.953440 31 C 6.475105 9.980699 12.062949 1.158064 9.283669 32 H 3.328744 4.933562 5.913539 10.941456 2.140781 33 H 3.036772 2.721234 4.204783 9.492262 2.159784 34 H 3.998587 3.302576 3.914425 11.070285 2.200621 35 H 2.752492 5.337578 7.093748 9.273275 2.810082 36 H 4.032737 5.492437 6.787035 11.026160 2.769339 37 H 3.215033 6.409250 7.848692 10.085202 3.494375 38 H 3.798849 2.054862 4.152323 9.743717 1.936768 39 H 5.212544 3.575178 4.906198 11.446193 2.725264 40 H 7.583436 5.777003 5.185597 15.052844 4.715123 41 H 7.523153 5.201526 5.603411 13.908887 4.717988 42 H 6.402585 3.226334 2.155260 13.077031 3.916689 43 H 3.358764 7.324500 8.677473 7.724790 5.770806 44 H 7.266237 2.101917 2.151048 12.364455 4.910838 45 H 4.092570 8.464788 10.136941 5.635981 7.100516 46 H 2.470133 5.936668 8.096403 5.651319 4.807457 47 H 5.842891 9.923985 11.780502 3.489070 8.902924 48 H 4.861855 7.898123 10.099456 3.487736 7.226032 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889855 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839902 4.494284 17 C 3.548895 3.660674 1.395495 3.583533 4.888895 18 C 3.671031 4.426076 5.880673 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853315 5.829664 20 C 4.723401 4.816130 2.436818 4.643007 6.145140 21 C 4.797945 2.527898 3.431192 6.002857 5.394396 22 C 3.914093 4.506861 6.162547 4.777028 2.434704 23 C 5.056936 5.074038 2.788912 5.161389 6.512910 24 C 4.940221 5.573984 7.020013 5.312579 3.585404 25 C 5.598250 3.473945 4.010395 6.516032 6.180357 26 C 6.159378 6.719152 8.317387 6.569562 4.720265 27 C 5.225673 5.826568 7.025386 5.365115 4.128029 28 C 7.354589 7.858954 9.422857 7.643903 5.971500 29 C 6.589079 7.108384 8.299671 6.632207 5.513669 30 C 7.537820 8.027534 9.414135 7.669832 6.301561 31 C 8.921740 9.365570 10.722736 8.981848 7.721682 32 H 1.094982 2.806170 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642767 34 H 2.721737 1.089870 2.897503 4.203613 3.034244 35 H 2.160695 4.172804 3.509389 1.090494 2.738305 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766778 3.750381 39 H 3.735668 3.917087 2.133652 3.578356 4.908649 40 H 5.159246 5.044454 3.426079 5.644745 6.480123 41 H 5.604435 5.735429 3.423563 5.339636 6.999261 42 H 4.942137 2.860751 3.752301 6.229770 5.529374 43 H 4.948824 5.364557 7.159266 5.825707 3.494257 44 H 6.457685 4.457045 4.797592 7.243221 7.037839 45 H 6.334160 6.888876 8.583803 6.863602 4.839091 46 H 4.581571 5.217845 6.174408 4.623669 3.728505 47 H 8.291674 8.766777 10.410585 8.612628 6.866393 48 H 7.060888 7.545712 8.551020 6.972847 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634786 6.767556 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402607 4.184858 6.871090 4.129558 4.804628 22 C 6.652768 7.247259 1.368387 8.008435 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911413 7.745873 1.475047 9.258597 9.117026 25 C 4.534747 4.152853 7.385257 5.131165 4.785205 26 C 9.126271 9.106657 2.508024 10.487710 10.473743 27 C 8.100026 7.516490 2.484482 9.396018 8.888723 28 C 10.322355 10.101146 3.778898 11.675173 11.479556 29 C 9.423563 8.688063 3.763899 10.701180 10.047563 30 C 10.454804 9.913670 4.266649 11.771453 11.286283 31 C 11.808816 11.139381 5.704549 13.109997 12.500597 32 H 2.766074 3.847365 4.314957 3.986235 4.812355 33 H 4.123165 4.470965 3.661033 5.449162 5.722545 34 H 2.941937 4.209912 4.682408 4.229709 5.209675 35 H 4.550422 3.773940 4.072067 5.566388 4.932697 36 H 3.379800 2.959413 5.335494 4.154852 3.803474 37 H 4.573612 4.590056 4.289788 5.531349 5.540834 38 H 3.962457 2.850667 4.918419 5.012230 4.164726 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656959 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336158 4.693467 7.096416 3.998032 5.204696 43 H 7.568396 8.282364 2.213758 8.915579 9.545275 44 H 5.408978 4.672095 8.125680 5.877830 5.187691 45 H 9.249606 9.498256 2.735427 10.614457 10.840274 46 H 7.331526 6.551547 2.673655 8.582551 7.912739 47 H 11.258278 11.134486 4.655109 12.620059 12.511600 48 H 9.762798 8.771997 4.633949 10.984692 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756395 8.826560 0.000000 24 C 7.935991 2.536607 9.768553 0.000000 25 C 2.091640 7.702872 5.217587 8.164013 0.000000 26 C 9.019659 3.022337 11.072350 1.401398 9.329279 27 C 8.102251 3.766835 9.714424 1.400883 7.982278 28 C 10.096261 4.404154 12.175171 2.421992 10.203771 29 C 9.283249 4.948128 10.949265 2.422092 8.983970 30 C 10.214412 5.202876 12.118759 2.791740 10.046017 31 C 11.476888 6.616594 13.395764 4.229656 11.165150 32 H 4.769645 4.230354 4.839226 5.697246 5.924818 33 H 3.245560 3.817824 6.101949 4.694193 3.888759 34 H 2.642639 4.446235 5.187799 5.973826 4.134748 35 H 6.321470 4.870492 5.692960 4.864233 6.511045 36 H 5.984252 5.798386 4.301777 6.375705 6.461948 37 H 6.875030 4.677481 5.930372 5.330646 7.535835 38 H 3.770724 5.622560 5.056355 5.623923 3.250711 39 H 4.679916 7.217277 3.372181 7.354273 4.237057 40 H 4.581955 8.525235 2.163095 9.987346 5.830081 41 H 5.641213 9.388977 2.141594 9.781051 5.299114 42 H 1.081186 6.863244 4.882257 8.275355 3.152559 43 H 7.558673 1.079931 9.797259 2.941661 8.489007 44 H 3.136003 8.552044 5.751030 8.775876 1.080514 45 H 9.163865 2.726648 11.317427 2.162044 9.695369 46 H 7.457129 4.031384 8.803727 2.146765 7.220794 47 H 10.970527 5.067831 13.169758 3.406303 11.140364 48 H 9.612650 5.890394 11.101025 3.406751 9.088469 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152852 8.075670 7.531879 8.391884 33 H 5.793977 4.974082 6.893730 6.218487 7.075123 34 H 7.004484 6.441832 8.237048 7.763180 8.570221 35 H 6.184700 4.663333 7.125242 5.846747 6.979248 36 H 7.651414 6.350100 8.709230 7.585743 8.679467 37 H 6.461342 5.534568 7.555025 6.775351 7.690653 38 H 6.962707 5.268645 7.825768 6.358761 7.562028 39 H 8.745063 6.945768 9.631623 8.025412 9.311102 40 H 11.158252 10.231465 12.394078 11.563464 12.578626 41 H 11.162325 9.422289 12.094410 10.502065 11.793523 42 H 9.289273 8.602899 10.445456 9.838559 10.693869 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947871 8.450157 10.721565 9.342933 10.443900 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400824 3.328654 0.000000 34 H 9.948956 2.561720 1.782501 0.000000 35 H 8.227825 3.061641 4.270752 4.700126 0.000000 36 H 9.964087 2.502123 4.748386 4.521418 1.777446 37 H 9.003249 2.487971 4.909420 4.831387 1.774742 38 H 8.742597 4.038741 2.568720 3.507329 3.451260 39 H 10.468096 4.301953 4.513871 4.670639 3.444752 40 H 13.943664 4.520845 6.127501 4.696106 6.452375 41 H 12.943700 5.786641 6.577091 6.217057 5.483991 42 H 12.003022 4.678384 3.636199 2.534513 6.707319 43 H 6.618761 5.166375 4.632639 5.208072 5.933093 44 H 11.474951 6.864970 4.778418 5.186551 7.124941 45 H 4.587305 6.825601 5.997887 7.008169 6.640114 46 H 4.600529 5.593201 4.470953 5.942198 3.822962 47 H 2.674482 8.950906 7.788139 9.076918 8.139957 48 H 2.673190 8.068385 6.704408 8.303173 6.075077 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964534 4.801582 0.000000 39 H 3.097212 4.633684 2.389004 0.000000 40 H 4.973704 6.199890 5.988072 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297755 42 H 6.204787 6.991362 4.582096 5.345878 4.213210 43 H 6.842571 5.654553 6.600920 8.272235 9.366276 44 H 7.148841 8.296946 3.767694 4.597781 6.605422 45 H 7.951039 6.661116 7.482472 9.248827 11.197191 46 H 5.534208 4.945364 4.347689 5.924007 9.469619 47 H 9.689436 8.460523 8.859899 10.691175 13.301845 48 H 7.841332 7.199077 6.451516 8.004087 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127465 0.000000 43 H 10.431394 7.514608 0.000000 44 H 5.501810 4.169017 9.341492 0.000000 45 H 11.600506 9.311762 2.266638 10.393268 0.000000 46 H 8.400483 8.025092 4.774357 7.657035 4.295509 47 H 13.147512 11.272938 4.702305 11.668670 2.461120 48 H 10.446418 10.258415 6.322362 9.332971 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905351422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. 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 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000760 -0.000003157 -0.000002000 2 9 0.000000558 -0.000002406 -0.000000121 3 9 -0.000000309 0.000001297 0.000000755 4 8 -0.000000356 0.000001379 0.000000655 5 7 0.000000157 -0.000001149 0.000003051 6 7 0.000000284 -0.000000129 -0.000001546 7 7 -0.000000353 0.000000215 0.000003919 8 7 -0.000000051 -0.000001211 0.000005265 9 7 -0.000000448 0.000002818 -0.000001219 10 6 0.000000012 0.000000028 0.000000289 11 6 0.000000208 -0.000000435 -0.000001542 12 6 0.000000222 -0.000001411 0.000001501 13 6 -0.000000071 0.000000346 0.000000439 14 6 -0.000000053 0.000001018 -0.000002722 15 6 0.000000194 -0.000001141 -0.000001612 16 6 0.000000122 -0.000000883 0.000000266 17 6 -0.000000490 0.000001899 0.000000632 18 6 0.000000482 -0.000001108 -0.000001699 19 6 0.000000116 -0.000000574 0.000000292 20 6 -0.000000566 0.000002245 0.000000826 21 6 0.000000133 -0.000001914 0.000004044 22 6 0.000000734 -0.000002773 -0.000002109 23 6 -0.000000246 0.000000990 0.000000592 24 6 0.000000077 -0.000000335 -0.000001651 25 6 -0.000000326 0.000000022 0.000005321 26 6 0.000000287 -0.000001293 -0.000002164 27 6 -0.000000208 0.000001429 -0.000000970 28 6 0.000000250 -0.000000461 -0.000002011 29 6 -0.000000424 0.000002264 -0.000000947 30 6 -0.000000130 0.000001305 -0.000001442 31 6 -0.000000509 0.000002021 -0.000001263 32 1 0.000000411 -0.000001426 -0.000001900 33 1 0.000000208 -0.000001433 0.000001581 34 1 0.000000483 -0.000002590 0.000001076 35 1 -0.000000271 0.000002010 -0.000002406 36 1 -0.000000161 0.000001477 -0.000002674 37 1 0.000000104 0.000000662 -0.000004012 38 1 -0.000000446 0.000001549 0.000001898 39 1 -0.000000665 0.000002890 0.000000846 40 1 0.000000339 -0.000001583 0.000000147 41 1 -0.000000807 0.000003473 0.000001070 42 1 0.000000449 -0.000003148 0.000003543 43 1 0.000000924 -0.000003736 -0.000002097 44 1 -0.000000611 0.000001009 0.000006250 45 1 0.000000686 -0.000002474 -0.000002506 46 1 -0.000000364 0.000002030 -0.000000777 47 1 0.000000359 -0.000001065 -0.000002304 48 1 -0.000000693 0.000003457 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001727 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 0.000000171 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 58 129 Trust test= 0.00D+00 RLast= 7.62D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.62370331D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00001 0.00001 -3.13856 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82200 0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.29999 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02898 -0.00000 0.00000 0.00002 0.00002 3.02900 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00002 0.00002 -1.01975 D11 1.05770 0.00000 0.00000 0.00002 0.00002 1.05772 D12 3.12696 0.00000 0.00000 0.00002 0.00002 3.12698 D13 1.96670 0.00000 0.00000 0.00004 0.00004 1.96674 D14 -2.23902 -0.00000 0.00000 0.00004 0.00004 -2.23898 D15 -0.16976 0.00000 0.00000 0.00004 0.00004 -0.16972 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 -0.00002 -0.00002 -3.01912 D19 0.12976 0.00000 0.00000 -0.00002 -0.00002 0.12973 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 -0.00001 -0.00001 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00002 0.00002 -0.92970 D31 1.22382 0.00000 0.00000 0.00002 0.00002 1.22384 D32 -3.00989 0.00000 0.00000 0.00002 0.00002 -3.00987 D33 -2.99581 0.00000 0.00000 0.00002 0.00002 -2.99579 D34 -0.84227 0.00000 0.00000 0.00002 0.00002 -0.84225 D35 1.20721 0.00000 0.00000 0.00002 0.00002 1.20722 D36 1.16422 0.00000 0.00000 0.00002 0.00002 1.16424 D37 -2.96542 0.00000 0.00000 0.00002 0.00002 -2.96540 D38 -0.91595 0.00000 0.00000 0.00002 0.00002 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 -0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20573 -0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 0.00000 0.00000 0.00001 0.00001 1.10591 D55 -0.99529 0.00000 0.00000 0.00001 0.00001 -0.99528 D56 -3.08750 0.00000 0.00000 0.00001 0.00001 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00001 0.00001 -1.06343 D58 3.11857 -0.00000 0.00000 0.00001 0.00001 3.11857 D59 1.02635 -0.00000 0.00000 0.00001 0.00001 1.02635 D60 -3.12913 0.00000 0.00000 0.00001 0.00001 -3.12913 D61 1.05287 0.00000 0.00000 0.00001 0.00001 1.05287 D62 -1.03935 0.00000 0.00000 0.00001 0.00001 -1.03935 D63 1.86188 0.00000 0.00000 0.00001 0.00001 1.86189 D64 -1.28326 0.00000 0.00000 0.00002 0.00002 -1.28325 D65 -2.25645 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88159 0.00000 0.00000 0.00002 0.00002 0.88160 D67 -0.17301 0.00000 0.00000 0.00001 0.00001 -0.17300 D68 2.96503 0.00000 0.00000 0.00002 0.00002 2.96505 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00754 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00001 0.00001 -2.95749 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.491131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758468 -1.549801 2.613143 2 9 0 -3.555795 -0.925757 1.739891 3 9 0 -6.938373 -0.987052 -1.492515 4 8 0 -0.783360 0.307687 -1.220998 5 7 0 -2.204862 2.004738 0.785036 6 7 0 1.569468 -1.036519 0.238539 7 7 0 -1.995504 2.742836 -0.324639 8 7 0 -3.831003 3.466107 0.764912 9 7 0 8.697595 0.778851 -1.731798 10 6 0 -1.506804 -0.179116 -0.116133 11 6 0 -0.867429 -1.537333 0.291529 12 6 0 -1.388652 0.834260 1.047728 13 6 0 -2.976222 -0.397404 -0.489827 14 6 0 -0.783731 -2.490963 -0.902963 15 6 0 0.499026 -1.348853 0.899814 16 6 0 -3.934695 -0.765117 0.452725 17 6 0 -3.420009 -0.236731 -1.803084 18 6 0 2.669524 -0.932295 1.066356 19 6 0 -5.270009 -0.969399 0.152051 20 6 0 -4.751653 -0.432646 -2.158565 21 6 0 -3.307881 2.438397 1.413209 22 6 0 2.416810 -1.173189 2.389455 23 6 0 -5.651493 -0.795721 -1.169752 24 6 0 3.974355 -0.574140 0.479071 25 6 0 -2.994475 3.608086 -0.292242 26 6 0 5.158461 -0.666104 1.222948 27 6 0 4.034974 -0.132604 -0.849027 28 6 0 6.375821 -0.316978 0.660380 29 6 0 5.247858 0.217533 -1.423026 30 6 0 6.421626 0.126992 -0.666831 31 6 0 7.682343 0.488049 -1.256604 32 1 0 -1.519069 -1.968865 1.058427 33 1 0 -0.344477 1.144773 1.133259 34 1 0 -1.720129 0.407365 1.994142 35 1 0 -0.125939 -2.073324 -1.665895 36 1 0 -1.773980 -2.651246 -1.335317 37 1 0 -0.383434 -3.455007 -0.582216 38 1 0 -1.027234 1.242300 -1.341145 39 1 0 -2.694819 0.040850 -2.558937 40 1 0 -5.980314 -1.250596 0.919254 41 1 0 -5.092987 -0.308937 -3.179115 42 1 0 -3.676054 1.985280 2.323208 43 1 0 3.096187 -1.142931 3.228372 44 1 0 -3.115912 4.364871 -1.053845 45 1 0 5.135616 -1.024050 2.246410 46 1 0 3.118264 -0.065517 -1.422773 47 1 0 7.289891 -0.391353 1.238488 48 1 0 5.291611 0.561391 -2.450325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445769 0.000000 3 F 8.741537 4.679107 0.000000 4 O 4.530798 4.239652 6.295574 0.000000 5 N 4.975746 3.365200 6.045177 2.987444 0.000000 6 N 2.561234 5.341783 8.682301 3.077814 4.877855 7 N 5.885716 4.489473 6.301425 2.864036 1.349073 8 N 7.045462 4.507194 5.880676 4.817425 2.186399 9 N 9.345098 12.849276 15.737191 9.506389 11.256147 10 C 3.802523 2.863680 5.661195 1.407507 2.463454 11 C 2.834358 3.114336 6.351534 2.387238 3.818186 12 C 3.569929 2.876327 6.369412 2.406403 1.450939 13 C 4.990426 2.363622 4.129371 2.416693 2.826757 14 C 3.953121 4.137498 6.363092 2.816663 5.008022 15 C 1.744472 4.162489 7.821064 2.981021 4.309380 16 C 5.225793 1.351358 3.585428 3.726013 3.282507 17 C 6.219878 3.611907 3.610861 2.754475 3.633060 18 C 2.534955 6.261652 9.942963 4.323419 5.697802 19 C 6.537307 2.337022 2.342722 4.862739 4.317555 20 C 7.374189 4.107457 2.352176 4.144210 4.592578 21 C 5.820717 3.389058 5.775587 4.225183 1.341384 22 C 1.715217 6.012917 10.130340 5.046727 5.833801 23 C 7.481078 3.588159 1.340464 4.991879 4.852116 24 C 3.980968 7.643066 11.097085 5.128714 6.702757 25 C 7.009254 5.000038 6.173353 4.079736 2.086801 26 C 4.698244 8.733436 12.402021 6.498182 7.844979 27 C 4.972982 8.059240 11.025357 4.852686 6.795141 28 C 6.073532 10.008644 13.503767 7.428571 8.890109 29 C 6.290369 9.424196 12.245819 6.035274 7.975755 30 C 6.755828 10.317438 13.431769 7.228525 8.947075 31 C 8.189494 11.716380 14.696833 8.467699 10.209087 32 H 2.789253 2.387618 6.069606 3.304502 4.041605 33 H 3.266079 3.868806 7.410724 2.536899 2.078902 34 H 3.218245 2.282877 6.428938 3.350313 2.061190 35 H 4.400729 4.967917 6.900674 2.509850 5.192260 36 H 4.818382 3.950833 5.428186 3.122448 5.134174 37 H 3.891538 4.674736 7.063050 3.837427 5.915724 38 H 5.159549 4.537277 6.319374 0.973350 2.547305 39 H 6.419172 4.489492 4.494618 2.348395 3.908845 40 H 6.954852 2.580166 2.608440 5.832431 4.986908 41 H 8.326434 5.190380 2.590350 4.773607 5.422992 42 H 5.678542 2.971339 5.834143 4.872719 2.128558 43 H 2.451322 6.819941 11.090693 6.078822 6.631654 44 H 7.964984 5.999101 6.591413 4.682892 3.127575 45 H 4.423836 8.706713 12.639705 6.987898 8.074143 46 H 4.905134 7.435423 10.099012 3.924623 6.123401 47 H 6.774301 10.870413 14.500232 8.468477 9.802918 48 H 7.116545 9.901824 12.364772 6.203296 8.291436 6 7 8 9 10 6 N 0.000000 7 N 5.225870 0.000000 8 N 7.050943 2.253730 0.000000 9 N 7.614985 10.962651 13.054527 0.000000 10 C 3.213158 2.969866 4.412005 10.375830 0.000000 11 C 2.488391 4.469012 5.834490 10.047301 1.555552 12 C 3.592364 2.427822 3.601622 10.462372 1.547728 13 C 4.647826 3.293964 4.151113 11.798478 1.531824 14 C 2.992655 5.403287 6.895967 10.063509 2.546876 15 C 1.296412 4.946098 6.476974 8.869557 2.534520 16 C 5.515011 4.082952 4.243993 12.912426 2.561572 17 C 5.450025 3.618402 4.524879 12.160297 2.551368 18 C 1.380676 6.099503 7.854531 6.862603 4.405369 19 C 6.840353 4.972958 4.703196 14.202086 3.854631 20 C 6.787293 4.587301 4.959293 13.510446 3.842506 21 C 6.102739 2.198893 1.322927 12.521047 3.526207 22 C 2.315838 6.493849 7.949678 7.761665 4.760347 23 C 7.360948 5.157699 5.021981 14.446159 4.320736 24 C 2.460718 6.876591 8.793686 5.387720 5.527515 25 C 6.533273 1.321987 1.355548 12.115337 4.072723 26 C 3.739938 8.074349 9.904313 4.831552 6.815868 27 C 2.842284 6.701477 8.799381 4.832192 5.590224 28 C 4.878188 8.967263 10.885858 3.509130 7.921980 29 C 4.226582 7.749187 9.887670 3.508719 6.891354 30 C 5.071182 8.820874 10.877315 2.595980 7.953425 31 C 6.475106 9.980648 12.062855 1.158064 9.283652 32 H 3.328745 4.933557 5.913553 10.941459 2.140781 33 H 3.036732 2.721243 4.204775 9.492182 2.159783 34 H 3.998549 3.302575 3.914423 11.070213 2.200620 35 H 2.752497 5.337568 7.093773 9.273296 2.810084 36 H 4.032743 5.492419 6.787070 11.026181 2.769336 37 H 3.215050 6.409241 7.848713 10.085246 3.494375 38 H 3.798853 2.054857 4.152338 9.743701 1.936767 39 H 5.212557 3.575173 4.906248 11.446218 2.725263 40 H 7.583430 5.776978 5.185620 15.052832 4.715123 41 H 7.523167 5.201514 5.603473 13.908924 4.717989 42 H 6.402547 3.226334 2.155261 13.076916 3.916712 43 H 3.358764 7.324506 8.677432 7.724785 5.770804 44 H 7.266227 2.101917 2.151048 12.364389 4.910840 45 H 4.092568 8.464786 10.136893 5.635981 7.100512 46 H 2.470135 5.936613 8.096335 5.651318 4.807439 47 H 5.842891 9.923964 11.780431 3.489070 8.902914 48 H 4.861857 7.898056 10.099366 3.487736 7.226012 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902337 3.059524 0.000000 15 C 1.507560 2.889843 3.861827 2.489958 0.000000 16 C 3.167084 3.065024 1.393661 3.839923 4.494277 17 C 3.548892 3.660677 1.395495 3.583538 4.888897 18 C 3.671031 4.426043 5.880669 4.269970 2.216375 19 C 4.441251 4.372683 2.449622 4.853339 5.829657 20 C 4.723398 4.816133 2.436818 4.643017 6.145141 21 C 4.797958 2.527898 3.431226 6.002881 5.394384 22 C 3.914093 4.506842 6.162540 4.777030 2.434704 23 C 5.056936 5.074038 2.788912 5.161407 6.512906 24 C 4.940222 5.573941 7.020009 5.312591 3.585403 25 C 5.598254 3.473945 4.010402 6.516039 6.180355 26 C 6.159377 6.719113 8.317383 6.569570 4.720264 27 C 5.225676 5.826510 7.025383 5.365136 4.128030 28 C 7.354590 7.858908 9.422853 7.643916 5.971500 29 C 6.589081 7.108322 8.299668 6.632231 5.513670 30 C 7.537822 8.027477 9.414131 7.669852 6.301562 31 C 8.921742 9.365509 10.722732 8.981870 7.721683 32 H 1.094982 2.806178 2.643837 2.158786 2.117140 33 H 2.859314 1.092719 3.455257 4.190193 2.642757 34 H 2.721735 1.089870 2.897504 4.203614 3.034222 35 H 2.160694 4.172797 3.509409 1.090494 2.738303 36 H 2.170084 4.239827 2.690733 1.092343 3.443631 37 H 2.162210 4.697338 4.009990 1.092015 2.722321 38 H 3.227619 2.450272 2.685503 3.766770 3.750393 39 H 3.735663 3.917091 2.133652 3.578350 4.908654 40 H 5.159248 5.044451 3.426078 5.644772 6.480114 41 H 5.604432 5.735433 3.423563 5.339643 6.999264 42 H 4.942155 2.860752 3.752348 6.229805 5.529357 43 H 4.948823 5.364539 7.159258 5.825709 3.494256 44 H 6.457687 4.457045 4.797593 7.243225 7.037841 45 H 6.334159 6.888848 8.583798 6.863604 4.839089 46 H 4.581574 5.217783 6.174406 4.623695 3.728507 47 H 8.291675 8.766734 10.410580 8.612639 6.866393 48 H 7.060891 7.545644 8.551017 6.972875 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634773 6.767563 0.000000 19 C 1.383907 2.789598 7.992091 0.000000 20 C 2.756229 1.392130 8.107012 2.428115 0.000000 21 C 3.402636 4.184904 6.871043 4.129593 4.804679 22 C 6.652749 7.247261 1.368387 8.008414 8.521723 23 C 2.362364 2.386021 8.617318 1.386672 1.385383 24 C 7.911400 7.745883 1.475047 9.258588 9.117037 25 C 4.534743 4.152871 7.385237 5.131162 4.785222 26 C 9.126255 9.106666 2.508024 10.487697 10.473752 27 C 8.100016 7.516504 2.484482 9.396014 8.888741 28 C 10.322340 10.101158 3.778898 11.675162 11.479569 29 C 9.423552 8.688079 3.763899 10.701178 10.047585 30 C 10.454791 9.913685 4.266649 11.771447 11.286303 31 C 11.808802 11.139397 5.704548 13.109992 12.500618 32 H 2.766068 3.847350 4.314957 3.986227 4.812339 33 H 4.123163 4.470968 3.660996 5.449161 5.722548 34 H 2.941936 4.209914 4.682364 4.229708 5.209677 35 H 4.550448 3.773962 4.072071 5.566420 4.932725 36 H 3.379832 2.959409 5.335500 4.154888 3.803480 37 H 4.573627 4.590055 4.289804 5.531366 5.540837 38 H 3.962452 2.850666 4.918429 5.012224 4.164723 39 H 3.355143 1.083636 6.547209 3.873198 2.148269 40 H 2.153577 3.872235 8.656942 1.082684 3.413447 41 H 3.839271 2.167378 8.869564 3.400619 1.083205 42 H 3.336209 4.693525 7.096357 3.998093 5.204764 43 H 7.568373 8.282364 2.213757 8.915554 9.545271 44 H 5.408969 4.672106 8.125669 5.877819 5.187700 45 H 9.249589 9.498262 2.735426 10.614441 10.840279 46 H 7.331518 6.551562 2.673655 8.582552 7.912760 47 H 11.258262 11.134497 4.655108 12.620046 12.511613 48 H 9.762789 8.772015 4.633949 10.984694 10.096553 21 22 23 24 25 21 C 0.000000 22 C 6.838764 0.000000 23 C 4.756441 8.826548 0.000000 24 C 7.935928 2.536606 9.768555 0.000000 25 C 2.091641 7.702862 5.217594 8.163978 0.000000 26 C 9.019593 3.022337 11.072349 1.401398 9.329247 27 C 8.102176 3.766833 9.714434 1.400883 7.982225 28 C 10.096183 4.404153 12.175174 2.421992 10.203728 29 C 9.283164 4.948126 10.949277 2.422092 8.983906 30 C 10.214326 5.202874 12.118768 2.791740 10.045959 31 C 11.476793 6.616592 13.395775 4.229655 11.165082 32 H 4.769662 4.230352 4.839213 5.697247 5.924821 33 H 3.245550 3.817811 6.101950 4.694139 3.888760 34 H 2.642637 4.446199 5.187800 5.973771 4.134746 35 H 6.321491 4.870490 5.692993 4.864242 6.511055 36 H 5.984289 5.798388 4.301801 6.375714 6.461954 37 H 6.875050 4.677487 5.930383 5.330671 7.535841 38 H 3.770738 5.622580 5.056350 5.623925 3.250719 39 H 4.679960 7.217287 3.372181 7.354291 4.237083 40 H 4.581982 8.525208 2.163095 9.987331 5.830073 41 H 5.641266 9.388980 2.141594 9.781071 5.299137 42 H 1.081186 6.863185 4.882325 8.275278 3.152559 43 H 7.558625 1.079931 9.797242 2.941659 8.488996 44 H 3.136003 8.552043 5.751027 8.775851 1.080514 45 H 9.163809 2.726648 11.317421 2.162043 9.695350 46 H 7.457058 4.031383 8.803741 2.146765 7.220736 47 H 10.970450 5.067830 13.169759 3.406303 11.140324 48 H 9.612559 5.890391 11.101042 3.406751 9.088393 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407633 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805414 6.152855 8.075671 7.531882 8.391887 33 H 5.793932 4.974006 6.893674 6.218406 7.075051 34 H 7.004432 6.441769 8.236990 7.763113 8.570155 35 H 6.184704 4.663353 7.125251 5.846769 6.979264 36 H 7.651421 6.350117 8.709241 7.585763 8.679484 37 H 6.461361 5.534607 7.555051 6.775394 7.690690 38 H 6.962715 5.268632 7.825770 6.358744 7.562019 39 H 8.745081 6.945790 9.631644 8.025436 9.311126 40 H 11.158233 10.231456 12.394060 11.563456 12.578614 41 H 11.162343 9.422317 12.094434 10.502099 11.793554 42 H 9.289190 8.602816 10.445362 9.838465 10.693769 43 H 2.915830 4.304331 4.246503 5.302458 5.276728 44 H 9.947851 8.450112 10.721533 9.342877 10.443851 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400748 3.328664 0.000000 34 H 9.948886 2.561729 1.782501 0.000000 35 H 8.227844 3.061641 4.270733 4.700120 0.000000 36 H 9.964106 2.502125 4.748379 4.521427 1.777446 37 H 9.003290 2.487969 4.909414 4.831386 1.774742 38 H 8.742583 4.038741 2.568724 3.507330 3.451254 39 H 10.468120 4.301937 4.513875 4.670641 3.444764 40 H 13.943652 4.520839 6.127499 4.696104 6.452408 41 H 12.943735 5.786623 6.577095 6.217061 5.484018 42 H 12.002913 4.678410 3.636184 2.534510 6.707348 43 H 6.618756 5.166373 4.632630 5.208036 5.933092 44 H 11.474893 6.864970 4.778421 5.186550 7.124949 45 H 4.587305 6.825600 5.997859 7.008126 6.640110 46 H 4.600529 5.593204 4.470869 5.942135 3.822990 47 H 2.674482 8.950907 7.788089 9.076862 8.139963 48 H 2.673190 8.068388 6.704319 8.303102 6.075105 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964514 4.801577 0.000000 39 H 3.097188 4.633675 2.389004 0.000000 40 H 4.973746 6.199911 5.988066 4.955817 0.000000 41 H 4.461144 6.230692 4.723856 2.501635 4.297755 42 H 6.204842 6.991391 4.582112 5.345931 4.213264 43 H 6.842572 5.654559 6.600940 8.272245 9.366242 44 H 7.148840 8.296949 3.767701 4.597802 6.605406 45 H 7.951041 6.661125 7.482487 9.248843 11.197167 46 H 5.534229 4.945408 4.347666 5.924029 9.469615 47 H 9.689445 8.460547 8.859904 10.691196 13.301824 48 H 7.841356 7.199126 6.451490 8.004113 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127535 0.000000 43 H 10.431395 7.514537 0.000000 44 H 5.501825 4.169017 9.341491 0.000000 45 H 11.600518 9.311686 2.266639 10.393261 0.000000 46 H 8.400513 8.025017 4.774354 7.656984 4.295509 47 H 13.147534 11.272841 4.702304 11.668641 2.461120 48 H 10.446457 10.258318 6.322357 9.332902 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617291 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5912085598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2306 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2310 1082. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000001011 -0.000003135 -0.000001918 2 9 0.000000612 -0.000002420 -0.000000008 3 9 -0.000000267 0.000001259 0.000000720 4 8 -0.000000380 0.000001357 0.000000696 5 7 0.000000297 -0.000001148 0.000003608 6 7 -0.000000244 -0.000000187 -0.000001727 7 7 -0.000000307 0.000000465 0.000004235 8 7 -0.000000132 -0.000001337 0.000005428 9 7 -0.000000651 0.000002635 -0.000001162 10 6 -0.000000136 0.000000056 0.000000151 11 6 0.000000311 -0.000000626 -0.000001593 12 6 0.000000063 -0.000001553 0.000001511 13 6 0.000000161 0.000000334 0.000000420 14 6 -0.000000022 0.000001165 -0.000002675 15 6 0.000000530 -0.000001030 -0.000001764 16 6 0.000000039 -0.000000862 0.000000009 17 6 -0.000000418 0.000001916 0.000000759 18 6 0.000000233 -0.000001177 -0.000001758 19 6 0.000000151 -0.000000638 0.000000387 20 6 -0.000000502 0.000002264 0.000000829 21 6 -0.000000067 -0.000001964 0.000003580 22 6 0.000000534 -0.000002800 -0.000001757 23 6 -0.000000330 0.000001003 0.000000611 24 6 0.000000350 -0.000000262 -0.000001594 25 6 -0.000000426 0.000000170 0.000005030 26 6 0.000000498 -0.000001128 -0.000001962 27 6 -0.000000181 0.000001368 -0.000001221 28 6 0.000000173 -0.000000407 -0.000001949 29 6 -0.000000409 0.000002177 -0.000001137 30 6 -0.000000361 0.000001202 -0.000001318 31 6 -0.000000078 0.000002246 -0.000001435 32 1 0.000000432 -0.000001447 -0.000001881 33 1 0.000000240 -0.000001457 0.000001542 34 1 0.000000545 -0.000002508 0.000001087 35 1 -0.000000327 0.000001952 -0.000002367 36 1 -0.000000175 0.000001486 -0.000002684 37 1 0.000000087 0.000000630 -0.000004003 38 1 -0.000000461 0.000001497 0.000001880 39 1 -0.000000717 0.000002926 0.000000829 40 1 0.000000309 -0.000001598 0.000000097 41 1 -0.000000804 0.000003479 0.000001038 42 1 0.000000590 -0.000003111 0.000003411 43 1 0.000000920 -0.000003784 -0.000002052 44 1 -0.000000606 0.000001060 0.000006261 45 1 0.000000663 -0.000002365 -0.000002501 46 1 -0.000000404 0.000001944 -0.000000802 47 1 0.000000338 -0.000000986 -0.000002268 48 1 -0.000000681 0.000003337 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000086 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 1.23D-11 DEPred=-4.49D-11 R=-2.73D-01 Trust test=-2.73D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.28809606D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981799D-03 Quartic linear search produced a step of -0.62646. Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13856 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00001 -0.82199 D7 1.29999 0.00000 0.00000 0.00000 0.00001 1.30000 D8 3.02900 -0.00000 -0.00001 -0.00001 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00001 -0.00001 -0.00002 -1.01977 D11 1.05772 -0.00000 -0.00001 -0.00001 -0.00002 1.05770 D12 3.12698 -0.00000 -0.00001 -0.00001 -0.00002 3.12696 D13 1.96674 -0.00000 -0.00003 -0.00002 -0.00005 1.96669 D14 -2.23898 -0.00000 -0.00003 -0.00002 -0.00005 -2.23903 D15 -0.16972 -0.00000 -0.00003 -0.00002 -0.00005 -0.16977 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00001 0.00001 0.00002 -3.01910 D19 0.12973 0.00000 0.00001 0.00002 0.00003 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D22 -0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13236 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92970 -0.00000 -0.00001 -0.00000 -0.00001 -0.92971 D31 1.22384 -0.00000 -0.00001 -0.00000 -0.00001 1.22383 D32 -3.00987 0.00000 -0.00001 -0.00000 -0.00001 -3.00988 D33 -2.99579 -0.00000 -0.00001 -0.00000 -0.00001 -2.99580 D34 -0.84225 -0.00000 -0.00001 -0.00000 -0.00001 -0.84226 D35 1.20722 -0.00000 -0.00001 -0.00000 -0.00001 1.20721 D36 1.16424 -0.00000 -0.00001 -0.00000 -0.00001 1.16423 D37 -2.96540 -0.00000 -0.00001 -0.00000 -0.00001 -2.96542 D38 -0.91593 -0.00000 -0.00001 -0.00000 -0.00001 -0.91594 D39 1.29037 -0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00001 0.09974 D50 1.18183 0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 -0.00000 -0.00000 -0.00001 -1.95864 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00001 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00001 2.20573 D54 1.10591 0.00000 -0.00000 -0.00000 -0.00001 1.10590 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00001 -0.99529 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00001 -3.08751 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00001 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00001 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00001 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00001 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00001 1.05287 D62 -1.03935 0.00000 -0.00000 -0.00000 -0.00001 -1.03935 D63 1.86189 0.00000 -0.00001 0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 -0.00001 0.00000 -0.00001 -1.28326 D65 -2.25644 0.00000 -0.00001 0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 -0.00001 0.00000 -0.00001 0.88159 D67 -0.17300 -0.00000 -0.00001 0.00000 -0.00000 -0.17300 D68 2.96505 -0.00000 -0.00001 0.00000 -0.00001 2.96504 D69 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13514 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 -0.00000 -0.00000 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00001 -0.00000 -0.00001 0.18416 D91 0.19220 -0.00000 -0.00001 -0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 -0.00000 -0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.908567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549782 2.613154 2 9 0 -3.555804 -0.925772 1.739886 3 9 0 -6.938358 -0.987053 -1.492545 4 8 0 -0.783352 0.307706 -1.220972 5 7 0 -2.204878 2.004742 0.785056 6 7 0 1.569472 -1.036513 0.238545 7 7 0 -1.995497 2.742857 -0.324603 8 7 0 -3.831055 3.466071 0.764886 9 7 0 8.697601 0.778814 -1.731827 10 6 0 -1.506803 -0.179105 -0.116115 11 6 0 -0.867425 -1.537322 0.291545 12 6 0 -1.388666 0.834266 1.047751 13 6 0 -2.976217 -0.397397 -0.489823 14 6 0 -0.783730 -2.490952 -0.902948 15 6 0 0.499032 -1.348841 0.899825 16 6 0 -3.934696 -0.765124 0.452718 17 6 0 -3.419995 -0.236712 -1.803081 18 6 0 2.669532 -0.932288 1.066358 19 6 0 -5.270006 -0.969409 0.152033 20 6 0 -4.751636 -0.432629 -2.158574 21 6 0 -3.307933 2.438365 1.413191 22 6 0 2.416821 -1.173177 2.389458 23 6 0 -5.651481 -0.795719 -1.169772 24 6 0 3.974362 -0.574141 0.479066 25 6 0 -2.994491 3.608082 -0.292235 26 6 0 5.158469 -0.666098 1.222943 27 6 0 4.034978 -0.132621 -0.849037 28 6 0 6.375829 -0.316980 0.660368 29 6 0 5.247862 0.217508 -1.423043 30 6 0 6.421631 0.126974 -0.666848 31 6 0 7.682348 0.488021 -1.256629 32 1 0 -1.519062 -1.968855 1.058444 33 1 0 -0.344492 1.144784 1.133290 34 1 0 -1.720147 0.407367 1.994162 35 1 0 -0.125947 -2.073309 -1.665884 36 1 0 -1.773982 -2.651241 -1.335294 37 1 0 -0.383425 -3.454993 -0.582204 38 1 0 -1.027223 1.242320 -1.341113 39 1 0 -2.694802 0.040881 -2.558927 40 1 0 -5.980315 -1.250617 0.919227 41 1 0 -5.092962 -0.308910 -3.179125 42 1 0 -3.676128 1.985230 2.323172 43 1 0 3.096201 -1.142919 3.228374 44 1 0 -3.115918 4.364873 -1.053834 45 1 0 5.135626 -1.024031 2.246409 46 1 0 3.118267 -0.065540 -1.422781 47 1 0 7.289899 -0.391350 1.238475 48 1 0 5.291614 0.561354 -2.450346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445787 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530786 4.239651 6.295574 0.000000 5 N 4.975748 3.365207 6.045175 2.987443 0.000000 6 N 2.561234 5.341792 8.682298 3.077807 4.877871 7 N 5.885708 4.489489 6.301443 2.864041 1.349073 8 N 7.045474 4.507181 5.880615 4.817405 2.186399 9 N 9.345099 12.849293 15.737177 9.506387 11.256183 10 C 3.802521 2.863678 5.661194 1.407507 2.463454 11 C 2.834359 3.114332 6.351535 2.387237 3.818187 12 C 3.569931 2.876330 6.369411 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826756 14 C 3.953123 4.137481 6.363079 2.816669 5.008022 15 C 1.744472 4.162497 7.821067 2.981012 4.309387 16 C 5.225807 1.351358 3.585428 3.726012 3.282511 17 C 6.219882 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261668 9.942964 4.323410 5.697820 19 C 6.537323 2.337022 2.342722 4.862739 4.317558 20 C 7.374197 4.107457 2.352176 4.144209 4.592571 21 C 5.820734 3.389040 5.775533 4.225166 1.341385 22 C 1.715217 6.012936 10.130349 5.046715 5.833813 23 C 7.481092 3.588159 1.340464 4.991878 4.852113 24 C 3.980968 7.643083 11.097081 5.128707 6.702781 25 C 7.009253 5.000042 6.173337 4.079726 2.086802 26 C 4.698244 8.733454 12.402020 6.498173 7.844999 27 C 4.972983 8.059255 11.025347 4.852683 6.795174 28 C 6.073532 10.008662 13.503762 7.428563 8.890133 29 C 6.290370 9.424210 12.245805 6.035272 7.975791 30 C 6.755828 10.317454 13.431759 7.228520 8.947106 31 C 8.189494 11.716397 14.696821 8.467695 10.209121 32 H 2.789254 2.387614 6.069617 3.304503 4.041604 33 H 3.266073 3.868809 7.410722 2.536897 2.078901 34 H 3.218256 2.282883 6.428940 3.350314 2.061191 35 H 4.400734 4.967900 6.900648 2.509853 5.192260 36 H 4.818382 3.950806 5.428170 3.122464 5.134173 37 H 3.891540 4.674724 7.063044 3.837430 5.915724 38 H 5.159534 4.537280 6.319379 0.973350 2.547303 39 H 6.419173 4.489492 4.494617 2.348395 3.908836 40 H 6.954872 2.580167 2.608440 5.832431 4.986912 41 H 8.326441 5.190380 2.590350 4.773606 5.422983 42 H 5.678569 2.971302 5.834064 4.872698 2.128557 43 H 2.451321 6.819964 11.090705 6.078809 6.631667 44 H 7.964980 5.999108 6.591405 4.682884 3.127576 45 H 4.423836 8.706731 12.639708 6.987886 8.074157 46 H 4.905135 7.435435 10.098998 3.924624 6.123438 47 H 6.774301 10.870432 14.500229 8.468468 9.802940 48 H 7.116546 9.901837 12.364754 6.203298 8.291477 6 7 8 9 10 6 N 0.000000 7 N 5.225876 0.000000 8 N 7.050957 2.253730 0.000000 9 N 7.614985 10.962668 13.054584 0.000000 10 C 3.213161 2.969874 4.411986 10.375838 0.000000 11 C 2.488391 4.469018 5.834475 10.047301 1.555552 12 C 3.592382 2.427822 3.601621 10.462404 1.547728 13 C 4.647825 3.293980 4.151075 11.798477 1.531824 14 C 2.992651 5.403297 6.895939 10.063501 2.546875 15 C 1.296412 4.946099 6.476977 8.869557 2.534520 16 C 5.515014 4.082971 4.243960 12.912432 2.561572 17 C 5.450019 3.618414 4.524823 12.160284 2.551367 18 C 1.380677 6.099505 7.854558 6.862604 4.405372 19 C 6.840355 4.972978 4.703153 14.202087 3.854631 20 C 6.787287 4.587315 4.959228 13.510428 3.842506 21 C 6.102758 2.198893 1.322927 12.521106 3.526187 22 C 2.315838 6.493844 7.949705 7.761666 4.760347 23 C 7.360945 5.157717 5.021922 14.446149 4.320736 24 C 2.460718 6.876597 8.793722 5.387720 5.527520 25 C 6.533280 1.321987 1.355548 12.115370 4.072716 26 C 3.739939 8.074349 9.904352 4.831552 6.815871 27 C 2.842284 6.701496 8.799421 4.832192 5.590231 28 C 4.878189 8.967267 10.885903 3.509129 7.921984 29 C 4.226582 7.749207 9.887716 3.508719 6.891362 30 C 5.071182 8.820886 10.877363 2.595980 7.953431 31 C 6.475106 9.980664 12.062908 1.158064 9.283660 32 H 3.328745 4.933563 5.913536 10.941458 2.140781 33 H 3.036755 2.721233 4.204785 9.492222 2.159783 34 H 3.998571 3.302576 3.914425 11.070250 2.200622 35 H 2.752498 5.337575 7.093744 9.273292 2.810081 36 H 4.032741 5.492437 6.787033 11.026176 2.769339 37 H 3.215040 6.409249 7.848689 10.085226 3.494375 38 H 3.798845 2.054862 4.152322 9.743700 1.936768 39 H 5.212548 3.575179 4.906193 11.446199 2.725264 40 H 7.583433 5.776999 5.185584 15.052837 4.715122 41 H 7.523158 5.201525 5.603402 13.908898 4.717988 42 H 6.402571 3.226334 2.155260 13.076988 3.916687 43 H 3.358764 7.324500 8.677467 7.724787 5.770805 44 H 7.266230 2.101917 2.151048 12.364413 4.910836 45 H 4.092569 8.464778 10.136927 5.635981 7.100513 46 H 2.470134 5.936639 8.096373 5.651319 4.807448 47 H 5.842892 9.923964 11.780476 3.489069 8.902918 48 H 4.861856 7.898084 10.099415 3.487737 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889851 3.861829 2.489958 0.000000 16 C 3.167083 3.065026 1.393661 3.839908 4.494282 17 C 3.548895 3.660675 1.395495 3.583536 4.888896 18 C 3.671031 4.426062 5.880670 4.269967 2.216375 19 C 4.441251 4.372684 2.449622 4.853323 5.829662 20 C 4.723401 4.816131 2.436818 4.643012 6.145141 21 C 4.797943 2.527898 3.431187 6.002855 5.394391 22 C 3.914093 4.506854 6.162545 4.777029 2.434703 23 C 5.056937 5.074037 2.788912 5.161396 6.512909 24 C 4.940222 5.573965 7.020010 5.312586 3.585404 25 C 5.598248 3.473944 4.010391 6.516030 6.180355 26 C 6.159378 6.719134 8.317384 6.569569 4.720265 27 C 5.225675 5.826542 7.025382 5.365127 4.128030 28 C 7.354590 7.858932 9.422853 7.643912 5.971501 29 C 6.589080 7.108355 8.299667 6.632221 5.513670 30 C 7.537821 8.027506 9.414130 7.669845 6.301562 31 C 8.921742 9.365540 10.722731 8.981862 7.721683 32 H 1.094982 2.806173 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455255 4.190199 2.642764 34 H 2.721738 1.089870 2.897506 4.203614 3.034236 35 H 2.160695 4.172801 3.509393 1.090494 2.738306 36 H 2.170084 4.239827 2.690725 1.092343 3.443631 37 H 2.162210 4.697340 4.009987 1.092015 2.722318 38 H 3.227618 2.450270 2.685507 3.766776 3.750383 39 H 3.735668 3.917088 2.133652 3.578357 4.908652 40 H 5.159247 5.044453 3.426079 5.644754 6.480121 41 H 5.604436 5.735429 3.423563 5.339641 6.999263 42 H 4.942134 2.860751 3.752296 6.229768 5.529367 43 H 4.948823 5.364551 7.159263 5.825708 3.494256 44 H 6.457683 4.457044 4.797587 7.243218 7.037838 45 H 6.334160 6.888863 8.583800 6.863606 4.839090 46 H 4.581572 5.217818 6.174405 4.623682 3.728506 47 H 8.291675 8.766755 10.410581 8.612637 6.866393 48 H 7.060890 7.545680 8.551016 6.972863 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767558 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402600 4.184854 6.871076 4.129549 4.804622 22 C 6.652761 7.247260 1.368387 8.008428 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911407 7.745875 1.475047 9.258593 9.117029 25 C 4.534740 4.152848 7.385248 5.131156 4.785198 26 C 9.126264 9.106659 2.508024 10.487704 10.473745 27 C 8.100020 7.516493 2.484482 9.396015 8.888728 28 C 10.322348 10.101148 3.778898 11.675168 11.479559 29 C 9.423556 8.688066 3.763899 10.701177 10.047569 30 C 10.454797 9.913673 4.266649 11.771449 11.286288 31 C 11.808808 11.139384 5.704549 13.109993 12.500602 32 H 2.766073 3.847362 4.314957 3.986234 4.812352 33 H 4.123164 4.470964 3.661018 5.449162 5.722544 34 H 2.941940 4.209914 4.682390 4.229711 5.209677 35 H 4.550428 3.773946 4.072073 5.566396 4.932704 36 H 3.379809 2.959415 5.335498 4.154863 3.803479 37 H 4.573618 4.590058 4.289795 5.531357 5.540839 38 H 3.962457 2.850668 4.918418 5.012229 4.164727 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839270 2.167378 8.869557 3.400619 1.083205 42 H 3.336151 4.693463 7.096400 3.998023 5.204691 43 H 7.568388 8.282364 2.213758 8.915571 9.545274 44 H 5.408971 4.672089 8.125673 5.877821 5.187682 45 H 9.249599 9.498257 2.735426 10.614451 10.840275 46 H 7.331521 6.551550 2.673655 8.582549 7.912744 47 H 11.258270 11.134488 4.655109 12.620053 12.511603 48 H 9.762792 8.772000 4.633949 10.984690 10.096533 21 22 23 24 25 21 C 0.000000 22 C 6.838797 0.000000 23 C 4.756387 8.826556 0.000000 24 C 7.935969 2.536607 9.768553 0.000000 25 C 2.091640 7.702870 5.217578 8.163995 0.000000 26 C 9.019637 3.022337 11.072349 1.401398 9.329262 27 C 8.102221 3.766834 9.714426 1.400883 7.982250 28 C 10.096233 4.404153 12.175171 2.421992 10.203747 29 C 9.283214 4.948127 10.949267 2.422092 8.983935 30 C 10.214378 5.202875 12.118760 2.791740 10.045985 31 C 11.476849 6.616593 13.395765 4.229655 11.165112 32 H 4.769643 4.230352 4.839224 5.697246 5.924816 33 H 3.245563 3.817820 6.101948 4.694169 3.888759 34 H 2.642640 4.446221 5.187802 5.973802 4.134748 35 H 6.321467 4.870494 5.692969 4.864242 6.511041 36 H 5.984252 5.798386 4.301786 6.375712 6.461945 37 H 6.875028 4.677482 5.930379 5.330657 7.535832 38 H 3.770723 5.622564 5.056355 5.623917 3.250710 39 H 4.679913 7.217281 3.372181 7.354278 4.237054 40 H 4.581945 8.525226 2.163095 9.987340 5.830072 41 H 5.641207 9.388979 2.141594 9.781057 5.299107 42 H 1.081186 6.863232 4.882249 8.275331 3.152559 43 H 7.558665 1.079931 9.797253 2.941661 8.489006 44 H 3.136003 8.552044 5.751020 8.775860 1.080514 45 H 9.163849 2.726647 11.317424 2.162044 9.695358 46 H 7.457099 4.031384 8.803730 2.146765 7.220765 47 H 10.970499 5.067830 13.169757 3.406303 11.140341 48 H 9.612611 5.890393 11.101029 3.406751 9.088428 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805414 6.152854 8.075671 7.531880 8.391886 33 H 5.793955 4.974047 6.893702 6.218449 7.075088 34 H 7.004460 6.441804 8.237020 7.763149 8.570190 35 H 6.184708 4.663348 7.125253 5.846763 6.979262 36 H 7.651421 6.350111 8.709239 7.585757 8.679480 37 H 6.461352 5.534586 7.555039 6.775372 7.690672 38 H 6.962702 5.268632 7.825760 6.358745 7.562014 39 H 8.745068 6.945773 9.631628 8.025418 9.311108 40 H 11.158245 10.231461 12.394071 11.563459 12.578620 41 H 11.162330 9.422297 12.094417 10.502075 11.793532 42 H 9.289249 8.602869 10.445426 9.838524 10.693834 43 H 2.915830 4.304333 4.246503 5.302461 5.276729 44 H 9.947857 8.450131 10.721543 9.342899 10.443869 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400787 3.328658 0.000000 34 H 9.948922 2.561725 1.782501 0.000000 35 H 8.227841 3.061641 4.270745 4.700124 0.000000 36 H 9.964102 2.502123 4.748384 4.521422 1.777446 37 H 9.003272 2.487971 4.909417 4.831388 1.774742 38 H 8.742581 4.038741 2.568716 3.507328 3.451257 39 H 10.468101 4.301951 4.513870 4.670641 3.444755 40 H 13.943657 4.520844 6.127501 4.696108 6.452384 41 H 12.943710 5.786637 6.577090 6.217060 5.483998 42 H 12.002982 4.678382 3.636202 2.534514 6.707316 43 H 6.618758 5.166373 4.632638 5.208058 5.933096 44 H 11.474914 6.864968 4.778419 5.186551 7.124937 45 H 4.587305 6.825601 5.997874 7.008148 6.640118 46 H 4.600529 5.593202 4.470916 5.942171 3.822978 47 H 2.674482 8.950907 7.788113 9.076890 8.139967 48 H 2.673190 8.068387 6.704366 8.303141 6.075096 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801580 0.000000 39 H 3.097209 4.633684 2.389006 0.000000 40 H 4.973717 6.199899 5.988072 4.955817 0.000000 41 H 4.461150 6.230696 4.723859 2.501634 4.297755 42 H 6.204788 6.991360 4.582095 5.345875 4.213199 43 H 6.842571 5.654554 6.600924 8.272239 9.366264 44 H 7.148837 8.296942 3.767693 4.597777 6.605412 45 H 7.951043 6.661122 7.482470 9.248831 11.197183 46 H 5.534221 4.945383 4.347672 5.924012 9.469616 47 H 9.689444 8.460537 8.859891 10.691180 13.301837 48 H 7.841348 7.199101 6.451496 8.004093 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127460 0.000000 43 H 10.431395 7.514595 0.000000 44 H 5.501802 4.169017 9.341493 0.000000 45 H 11.600510 9.311742 2.266637 10.393260 0.000000 46 H 8.400492 8.025062 4.774356 7.657007 4.295509 47 H 13.147518 11.272908 4.702304 11.668649 2.461120 48 H 10.446430 10.258376 6.322360 9.332930 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5914484238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000707 -0.000003160 -0.000002000 2 9 0.000000538 -0.000002436 -0.000000105 3 9 -0.000000278 0.000001270 0.000000720 4 8 -0.000000325 0.000001432 0.000000643 5 7 -0.000000134 -0.000001293 0.000003001 6 7 0.000000165 -0.000000083 -0.000001456 7 7 -0.000000291 0.000000231 0.000003776 8 7 0.000000019 -0.000001266 0.000005331 9 7 -0.000000489 0.000002718 -0.000001250 10 6 0.000000103 0.000000024 0.000000240 11 6 0.000000185 -0.000000445 -0.000001499 12 6 0.000000340 -0.000001395 0.000001532 13 6 -0.000000054 0.000000400 0.000000443 14 6 -0.000000031 0.000001002 -0.000002739 15 6 0.000000332 -0.000001149 -0.000001690 16 6 0.000000117 -0.000000867 0.000000338 17 6 -0.000000542 0.000001906 0.000000574 18 6 0.000000386 -0.000001117 -0.000001836 19 6 0.000000063 -0.000000614 0.000000244 20 6 -0.000000546 0.000002245 0.000000865 21 6 0.000000182 -0.000001865 0.000004115 22 6 0.000000754 -0.000002740 -0.000001985 23 6 -0.000000235 0.000000995 0.000000578 24 6 0.000000169 -0.000000307 -0.000001603 25 6 -0.000000349 0.000000120 0.000005407 26 6 0.000000324 -0.000001113 -0.000002084 27 6 -0.000000229 0.000001316 -0.000001061 28 6 0.000000164 -0.000000357 -0.000001858 29 6 -0.000000414 0.000002077 -0.000001014 30 6 -0.000000197 0.000001277 -0.000001484 31 6 -0.000000359 0.000002123 -0.000001299 32 1 0.000000379 -0.000001423 -0.000001921 33 1 0.000000218 -0.000001417 0.000001661 34 1 0.000000431 -0.000002622 0.000001038 35 1 -0.000000272 0.000002004 -0.000002384 36 1 -0.000000162 0.000001489 -0.000002677 37 1 0.000000089 0.000000664 -0.000004006 38 1 -0.000000485 0.000001534 0.000001885 39 1 -0.000000649 0.000002908 0.000000877 40 1 0.000000346 -0.000001595 0.000000149 41 1 -0.000000802 0.000003475 0.000001077 42 1 0.000000452 -0.000003148 0.000003482 43 1 0.000000956 -0.000003741 -0.000002098 44 1 -0.000000584 0.000001012 0.000006251 45 1 0.000000668 -0.000002374 -0.000002490 46 1 -0.000000352 0.000001934 -0.000000797 47 1 0.000000365 -0.000000979 -0.000002280 48 1 -0.000000678 0.000003352 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000036 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= -5.41D-11 DEPred=-3.91D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.16314657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02897 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00003 0.00003 1.96672 D14 -2.23903 0.00000 0.00000 0.00003 0.00003 -2.23900 D15 -0.16977 0.00000 0.00000 0.00003 0.00003 -0.16974 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00002 -0.00002 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22383 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00988 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99580 0.00000 0.00000 0.00000 0.00000 -2.99580 D34 -0.84226 0.00000 0.00000 0.00000 0.00000 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99529 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08751 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25645 -0.00000 0.00000 0.00000 0.00000 -2.25644 D66 0.88159 -0.00000 0.00000 0.00000 0.00000 0.88160 D67 -0.17300 -0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18416 -0.00000 0.00000 0.00000 0.00000 0.18416 D91 0.19219 -0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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=-8.274564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758477 -1.549782 2.613151 2 9 0 -3.555803 -0.925771 1.739885 3 9 0 -6.938358 -0.987071 -1.492545 4 8 0 -0.783356 0.307708 -1.220978 5 7 0 -2.204881 2.004743 0.785052 6 7 0 1.569471 -1.036505 0.238545 7 7 0 -1.995511 2.742852 -0.324613 8 7 0 -3.831041 3.466091 0.764906 9 7 0 8.697605 0.778801 -1.731826 10 6 0 -1.506805 -0.179104 -0.116120 11 6 0 -0.867426 -1.537320 0.291540 12 6 0 -1.388668 0.834268 1.047746 13 6 0 -2.976219 -0.397399 -0.489826 14 6 0 -0.783727 -2.490949 -0.902952 15 6 0 0.499030 -1.348837 0.899823 16 6 0 -3.934696 -0.765126 0.452718 17 6 0 -3.419998 -0.236719 -1.803084 18 6 0 2.669530 -0.932283 1.066359 19 6 0 -5.270006 -0.969416 0.152033 20 6 0 -4.751638 -0.432642 -2.158576 21 6 0 -3.307919 2.438382 1.413206 22 6 0 2.416819 -1.173175 2.389458 23 6 0 -5.651482 -0.795731 -1.169772 24 6 0 3.974361 -0.574137 0.479069 25 6 0 -2.994493 3.608089 -0.292230 26 6 0 5.158468 -0.666100 1.222944 27 6 0 4.034979 -0.132613 -0.849033 28 6 0 6.375829 -0.316986 0.660370 29 6 0 5.247863 0.217512 -1.423039 30 6 0 6.421633 0.126971 -0.666846 31 6 0 7.682351 0.488013 -1.256626 32 1 0 -1.519063 -1.968854 1.058439 33 1 0 -0.344495 1.144786 1.133286 34 1 0 -1.720149 0.407367 1.994157 35 1 0 -0.125940 -2.073306 -1.665886 36 1 0 -1.773977 -2.651237 -1.335302 37 1 0 -0.383424 -3.454990 -0.582207 38 1 0 -1.027232 1.242320 -1.341122 39 1 0 -2.694806 0.040872 -2.558931 40 1 0 -5.980314 -1.250624 0.919228 41 1 0 -5.092965 -0.308928 -3.179127 42 1 0 -3.676103 1.985254 2.323194 43 1 0 3.096198 -1.142921 3.228374 44 1 0 -3.115925 4.364879 -1.053829 45 1 0 5.135624 -1.024036 2.246409 46 1 0 3.118268 -0.065528 -1.422778 47 1 0 7.289900 -0.391361 1.238476 48 1 0 5.291616 0.561360 -2.450341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445784 0.000000 3 F 8.741548 4.679107 0.000000 4 O 4.530790 4.239651 6.295574 0.000000 5 N 4.975750 3.365206 6.045180 2.987443 0.000000 6 N 2.561234 5.341790 8.682297 3.077809 4.877868 7 N 5.885713 4.489484 6.301439 2.864039 1.349073 8 N 7.045472 4.507194 5.880659 4.817417 2.186399 9 N 9.345099 12.849294 15.737182 9.506393 11.256190 10 C 3.802523 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114333 6.351532 2.387238 3.818187 12 C 3.569932 2.876329 6.369413 2.406403 1.450939 13 C 4.990431 2.363622 4.129371 2.416693 2.826758 14 C 3.953122 4.137484 6.363077 2.816668 5.008022 15 C 1.744472 4.162495 7.821065 2.981015 4.309386 16 C 5.225804 1.351358 3.585428 3.726013 3.282511 17 C 6.219881 3.611907 3.610861 2.754475 3.633058 18 C 2.534955 6.261666 9.942963 4.323414 5.697819 19 C 6.537319 2.337022 2.342722 4.862739 4.317560 20 C 7.374195 4.107457 2.352176 4.144209 4.592577 21 C 5.820730 3.389055 5.775570 4.225176 1.341384 22 C 1.715217 6.012934 10.130347 5.046720 5.833815 23 C 7.481088 3.588159 1.340464 4.991878 4.852118 24 C 3.980968 7.643081 11.097082 5.128712 6.702782 25 C 7.009255 5.000045 6.173355 4.079732 2.086802 26 C 4.698244 8.733452 12.402020 6.498179 7.845003 27 C 4.972983 8.059254 11.025350 4.852688 6.795173 28 C 6.073532 10.008661 13.503764 7.428569 8.890138 29 C 6.290370 9.424210 12.245809 6.035277 7.975792 30 C 6.755828 10.317454 13.431762 7.228527 8.947110 31 C 8.189494 11.716398 14.696825 8.467702 10.209127 32 H 2.789254 2.387614 6.069611 3.304503 4.041603 33 H 3.266074 3.868807 7.410724 2.536899 2.078901 34 H 3.218256 2.282880 6.428939 3.350314 2.061191 35 H 4.400731 4.967905 6.900652 2.509854 5.192261 36 H 4.818382 3.950812 5.428168 3.122459 5.134173 37 H 3.891538 4.674725 7.063038 3.837430 5.915724 38 H 5.159541 4.537279 6.319377 0.973350 2.547305 39 H 6.419172 4.489492 4.494617 2.348395 3.908841 40 H 6.954867 2.580167 2.608440 5.832431 4.986914 41 H 8.326439 5.190380 2.590350 4.773607 5.422990 42 H 5.678561 2.971328 5.834114 4.872710 2.128557 43 H 2.451321 6.819961 11.090703 6.078815 6.631670 44 H 7.964982 5.999109 6.591421 4.682889 3.127575 45 H 4.423836 8.706729 12.639707 6.987892 8.074162 46 H 4.905135 7.435434 10.099002 3.924627 6.123435 47 H 6.774301 10.870431 14.500230 8.468475 9.802947 48 H 7.116546 9.901838 12.364760 6.203303 8.291477 6 7 8 9 10 6 N 0.000000 7 N 5.225876 0.000000 8 N 7.050955 2.253730 0.000000 9 N 7.614984 10.962685 13.054584 0.000000 10 C 3.213160 2.969871 4.411998 10.375841 0.000000 11 C 2.488391 4.469015 5.834485 10.047300 1.555552 12 C 3.592378 2.427823 3.601622 10.462408 1.547728 13 C 4.647825 3.293973 4.151099 11.798482 1.531824 14 C 2.992652 5.403293 6.895955 10.063496 2.546875 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515014 4.082964 4.243984 12.912435 2.561572 17 C 5.450019 3.618410 4.524857 12.160290 2.551368 18 C 1.380676 6.099511 7.854553 6.862604 4.405373 19 C 6.840354 4.972972 4.703186 14.202089 3.854631 20 C 6.787287 4.587311 4.959270 13.510435 3.842506 21 C 6.102754 2.198893 1.322927 12.521103 3.526199 22 C 2.315838 6.493851 7.949699 7.761666 4.760349 23 C 7.360944 5.157712 5.021963 14.446154 4.320736 24 C 2.460718 6.876605 8.793717 5.387720 5.527521 25 C 6.533280 1.321987 1.355548 12.115381 4.072721 26 C 3.739938 8.074361 9.904346 4.831552 6.815873 27 C 2.842284 6.701501 8.799417 4.832192 5.590232 28 C 4.878188 8.967281 10.885899 3.509130 7.921987 29 C 4.226582 7.749216 9.887713 3.508719 6.891364 30 C 5.071182 8.820899 10.877360 2.595980 7.953434 31 C 6.475105 9.980679 12.062907 1.158064 9.283662 32 H 3.328745 4.933560 5.913547 10.941457 2.140781 33 H 3.036751 2.721239 4.204779 9.492227 2.159783 34 H 3.998568 3.302576 3.914424 11.070253 2.200621 35 H 2.752496 5.337573 7.093761 9.273285 2.810083 36 H 4.032741 5.492428 6.787053 11.026170 2.769337 37 H 3.215043 6.409246 7.848703 10.085222 3.494375 38 H 3.798850 2.054860 4.152331 9.743714 1.936767 39 H 5.212549 3.575176 4.906225 11.446207 2.725264 40 H 7.583432 5.776993 5.185614 15.052839 4.715123 41 H 7.523158 5.201523 5.603447 13.908906 4.717988 42 H 6.402566 3.226334 2.155260 13.076979 3.916702 43 H 3.358764 7.324510 8.677460 7.724788 5.770808 44 H 7.266231 2.101917 2.151048 12.364429 4.910839 45 H 4.092569 8.464791 10.136922 5.635981 7.100515 46 H 2.470134 5.936640 8.096369 5.651319 4.807448 47 H 5.842891 9.923980 11.780472 3.489070 8.902921 48 H 4.861856 7.898091 10.099413 3.487736 7.226023 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902338 3.059517 0.000000 15 C 1.507560 2.889850 3.861828 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839910 4.494280 17 C 3.548893 3.660676 1.395495 3.583534 4.888896 18 C 3.671031 4.426061 5.880671 4.269966 2.216375 19 C 4.441249 4.372684 2.449622 4.853324 5.829660 20 C 4.723398 4.816132 2.436818 4.643010 6.145140 21 C 4.797952 2.527898 3.431211 6.002869 5.394391 22 C 3.914093 4.506856 6.162545 4.777027 2.434704 23 C 5.056934 5.074039 2.788912 5.161395 6.512907 24 C 4.940222 5.573965 7.020011 5.312585 3.585404 25 C 5.598253 3.473945 4.010400 6.516036 6.180357 26 C 6.159377 6.719136 8.317386 6.569566 4.720264 27 C 5.225675 5.826540 7.025385 5.365127 4.128030 28 C 7.354590 7.858935 9.422856 7.643909 5.971500 29 C 6.589080 7.108355 8.299671 6.632220 5.513670 30 C 7.537821 8.027508 9.414134 7.669841 6.301562 31 C 8.921741 9.365543 10.722735 8.981858 7.721683 32 H 1.094982 2.806173 2.643842 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190198 2.642762 34 H 2.721736 1.089870 2.897504 4.203613 3.034234 35 H 2.160695 4.172801 3.509398 1.090494 2.738304 36 H 2.170084 4.239826 2.690725 1.092343 3.443631 37 H 2.162210 4.697339 4.009986 1.092015 2.722319 38 H 3.227619 2.450272 2.685504 3.766774 3.750388 39 H 3.735665 3.917090 2.133652 3.578352 4.908652 40 H 5.159246 5.044453 3.426079 5.644755 6.480118 41 H 5.604433 5.735431 3.423563 5.339637 6.999262 42 H 4.942147 2.860752 3.752327 6.229788 5.529366 43 H 4.948823 5.364554 7.159264 5.825706 3.494257 44 H 6.457686 4.457045 4.797593 7.243223 7.037841 45 H 6.334159 6.888866 8.583802 6.863602 4.839090 46 H 4.581573 5.217815 6.174407 4.623684 3.728507 47 H 8.291674 8.766760 10.410584 8.612632 6.866393 48 H 7.060890 7.545680 8.551019 6.972862 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634780 6.767560 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402624 4.184884 6.871069 4.129580 4.804657 22 C 6.652760 7.247261 1.368387 8.008425 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911407 7.745878 1.475047 9.258592 9.117031 25 C 4.534747 4.152864 7.385249 5.131167 4.785218 26 C 9.126264 9.106662 2.508024 10.487704 10.473747 27 C 8.100021 7.516497 2.484482 9.396016 8.888732 28 C 10.322349 10.101152 3.778898 11.675168 11.479563 29 C 9.423558 8.688071 3.763899 10.701179 10.047574 30 C 10.454798 9.913678 4.266649 11.771451 11.286293 31 C 11.808810 11.139390 5.704548 13.109995 12.500608 32 H 2.766070 3.847358 4.314957 3.986230 4.812346 33 H 4.123164 4.470967 3.661016 5.449162 5.722547 34 H 2.941937 4.209914 4.682388 4.229709 5.209677 35 H 4.550433 3.773949 4.072069 5.566401 4.932708 36 H 3.379813 2.959409 5.335497 4.154866 3.803474 37 H 4.573617 4.590054 4.289796 5.531354 5.540833 38 H 3.962454 2.850666 4.918426 5.012227 4.164724 39 H 3.355144 1.083636 6.547202 3.873198 2.148269 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839271 2.167378 8.869558 3.400619 1.083205 42 H 3.336187 4.693499 7.096388 3.998068 5.204735 43 H 7.568386 8.282366 2.213758 8.915568 9.545274 44 H 5.408976 4.672103 8.125676 5.877829 5.187699 45 H 9.249598 9.498260 2.735426 10.614450 10.840277 46 H 7.331523 6.551554 2.673655 8.582551 7.912749 47 H 11.258271 11.134492 4.655109 12.620053 12.511607 48 H 9.762794 8.772006 4.633949 10.984694 10.096540 21 22 23 24 25 21 C 0.000000 22 C 6.838789 0.000000 23 C 4.756422 8.826555 0.000000 24 C 7.935962 2.536607 9.768554 0.000000 25 C 2.091641 7.702872 5.217595 8.163997 0.000000 26 C 9.019630 3.022337 11.072349 1.401398 9.329267 27 C 8.102215 3.766834 9.714429 1.400883 7.982253 28 C 10.096227 4.404153 12.175173 2.421992 10.203754 29 C 9.283209 4.948127 10.949271 2.422092 8.983940 30 C 10.214373 5.202875 12.118763 2.791740 10.045992 31 C 11.476845 6.616593 13.395770 4.229655 11.165121 32 H 4.769654 4.230353 4.839218 5.697246 5.924820 33 H 3.245555 3.817822 6.101950 4.694168 3.888759 34 H 2.642638 4.446221 5.187800 5.973801 4.134747 35 H 6.321482 4.870490 5.692973 4.864238 6.511050 36 H 5.984271 5.798386 4.301784 6.375710 6.461951 37 H 6.875040 4.677482 5.930374 5.330658 7.535838 38 H 3.770731 5.622574 5.056352 5.623927 3.250715 39 H 4.679940 7.217283 3.372181 7.354282 4.237072 40 H 4.581973 8.525223 2.163095 9.987339 5.830081 41 H 5.641243 9.388979 2.141594 9.781061 5.299130 42 H 1.081186 6.863219 4.882296 8.275319 3.152559 43 H 7.558656 1.079931 9.797252 2.941660 8.489009 44 H 3.136003 8.552048 5.751034 8.775865 1.080514 45 H 9.163841 2.726647 11.317424 2.162043 9.695364 46 H 7.457094 4.031384 8.803734 2.146765 7.220765 47 H 10.970494 5.067831 13.169758 3.406303 11.140350 48 H 9.612607 5.890393 11.101034 3.406751 9.088433 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152854 8.075670 7.531880 8.391885 33 H 5.793958 4.974045 6.893706 6.218449 7.075090 34 H 7.004461 6.441801 8.237022 7.763148 8.570191 35 H 6.184702 4.663345 7.125246 5.846759 6.979256 36 H 7.651417 6.350110 8.709235 7.585754 8.679475 37 H 6.461350 5.534589 7.555036 6.775373 7.690670 38 H 6.962714 5.268641 7.825773 6.358755 7.562027 39 H 8.745073 6.945779 9.631634 8.025425 9.311114 40 H 11.158243 10.231461 12.394070 11.563460 12.578620 41 H 11.162333 9.422303 12.094422 10.502082 11.793538 42 H 9.289235 8.602859 10.445412 9.838514 10.693822 43 H 2.915830 4.304333 4.246504 5.302460 5.276730 44 H 9.947865 8.450135 10.721554 9.342907 10.443880 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400790 3.328658 0.000000 34 H 9.948924 2.561724 1.782501 0.000000 35 H 8.227834 3.061641 4.270743 4.700123 0.000000 36 H 9.964096 2.502124 4.748382 4.521422 1.777446 37 H 9.003268 2.487970 4.909416 4.831386 1.774742 38 H 8.742594 4.038741 2.568723 3.507330 3.451258 39 H 10.468109 4.301945 4.513873 4.670641 3.444757 40 H 13.943659 4.520840 6.127501 4.696106 6.452388 41 H 12.943718 5.786631 6.577094 6.217060 5.484001 42 H 12.002972 4.678398 3.636191 2.534512 6.707335 43 H 6.618759 5.166374 4.632641 5.208060 5.933091 44 H 11.474927 6.864970 4.778420 5.186550 7.124945 45 H 4.587305 6.825600 5.997877 7.008151 6.640111 46 H 4.600529 5.593203 4.470911 5.942167 3.822978 47 H 2.674482 8.950906 7.788118 9.076894 8.139960 48 H 2.673190 8.068387 6.704365 8.303140 6.075093 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964524 4.801580 0.000000 39 H 3.097199 4.633679 2.389003 0.000000 40 H 4.973721 6.199897 5.988069 4.955817 0.000000 41 H 4.461142 6.230689 4.723856 2.501634 4.297755 42 H 6.204815 6.991377 4.582105 5.345907 4.213243 43 H 6.842570 5.654552 6.600935 8.272242 9.366260 44 H 7.148841 8.296948 3.767697 4.597793 6.605419 45 H 7.951039 6.661118 7.482483 9.248835 11.197180 46 H 5.534221 4.945388 4.347678 5.924018 9.469617 47 H 9.689439 8.460532 8.859905 10.691186 13.301836 48 H 7.841345 7.199102 6.451505 8.004101 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127505 0.000000 43 H 10.431395 7.514579 0.000000 44 H 5.501822 4.169017 9.341498 0.000000 45 H 11.600511 9.311727 2.266638 10.393269 0.000000 46 H 8.400498 8.025054 4.774356 7.657008 4.295509 47 H 13.147523 11.272894 4.702304 11.668661 2.461120 48 H 10.446438 10.258368 6.322360 9.332938 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905548782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 5.21D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3374 2812. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000922 -0.000003192 -0.000002004 2 9 0.000000503 -0.000002405 -0.000000106 3 9 -0.000000394 0.000001292 0.000000691 4 8 -0.000000368 0.000001422 0.000000742 5 7 0.000000087 -0.000001086 0.000003191 6 7 0.000000034 -0.000000335 -0.000001677 7 7 -0.000000219 0.000000320 0.000004399 8 7 -0.000000300 -0.000001303 0.000005362 9 7 -0.000000609 0.000002762 -0.000001168 10 6 -0.000000234 0.000000021 0.000000269 11 6 0.000000213 -0.000000377 -0.000001587 12 6 0.000000202 -0.000001327 0.000001485 13 6 -0.000000187 0.000000291 0.000000367 14 6 -0.000000024 0.000001043 -0.000002705 15 6 0.000000390 -0.000001026 -0.000001647 16 6 0.000000289 -0.000000834 0.000000003 17 6 -0.000000296 0.000001907 0.000000946 18 6 0.000000290 -0.000001144 -0.000001630 19 6 0.000000192 -0.000000610 0.000000400 20 6 -0.000000515 0.000002280 0.000000744 21 6 0.000000353 -0.000002137 0.000003746 22 6 0.000000628 -0.000002759 -0.000001881 23 6 -0.000000277 0.000000961 0.000000656 24 6 0.000000204 -0.000000313 -0.000001662 25 6 -0.000000279 0.000000086 0.000005068 26 6 0.000000467 -0.000001106 -0.000002027 27 6 -0.000000179 0.000001319 -0.000001219 28 6 0.000000177 -0.000000338 -0.000002049 29 6 -0.000000340 0.000002111 -0.000001007 30 6 -0.000000242 0.000001262 -0.000001344 31 6 -0.000000270 0.000002065 -0.000001360 32 1 0.000000447 -0.000001439 -0.000001888 33 1 0.000000191 -0.000001448 0.000001594 34 1 0.000000522 -0.000002580 0.000001018 35 1 -0.000000288 0.000001985 -0.000002395 36 1 -0.000000140 0.000001476 -0.000002667 37 1 0.000000106 0.000000638 -0.000004025 38 1 -0.000000411 0.000001520 0.000001881 39 1 -0.000000717 0.000002908 0.000000847 40 1 0.000000306 -0.000001597 0.000000136 41 1 -0.000000827 0.000003494 0.000001032 42 1 0.000000426 -0.000003155 0.000003443 43 1 0.000000900 -0.000003712 -0.000002102 44 1 -0.000000644 0.000001083 0.000006243 45 1 0.000000659 -0.000002370 -0.000002469 46 1 -0.000000394 0.000001952 -0.000000796 47 1 0.000000338 -0.000000973 -0.000002270 48 1 -0.000000694 0.000003367 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000083 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 3.41D-11 DEPred=-8.27D-12 R=-4.12D+00 Trust test=-4.12D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.33774787D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90085 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02899 -0.00000 0.00000 -0.00003 -0.00003 3.02896 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00003 -0.00003 -1.01979 D11 1.05771 -0.00000 0.00000 -0.00003 -0.00003 1.05768 D12 3.12697 -0.00000 0.00000 -0.00003 -0.00003 3.12694 D13 1.96672 -0.00000 0.00000 -0.00007 -0.00007 1.96665 D14 -2.23900 -0.00000 0.00000 -0.00007 -0.00007 -2.23907 D15 -0.16974 -0.00000 0.00000 -0.00007 -0.00007 -0.16981 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00003 0.00003 -3.01908 D19 0.12975 0.00000 0.00000 0.00004 0.00004 0.12978 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92973 D31 1.22383 -0.00000 0.00000 -0.00002 -0.00002 1.22381 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99582 D34 -0.84226 -0.00000 0.00000 -0.00002 -0.00002 -0.84228 D35 1.20721 -0.00000 0.00000 -0.00001 -0.00001 1.20720 D36 1.16423 0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96541 -0.00000 0.00000 -0.00002 -0.00002 -2.96543 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00001 -0.00001 1.86188 D64 -1.28325 -0.00000 0.00000 -0.00001 -0.00001 -1.28326 D65 -2.25644 -0.00000 0.00000 -0.00001 -0.00001 -2.25645 D66 0.88160 -0.00000 0.00000 -0.00001 -0.00001 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00001 -0.00001 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00001 -0.00001 2.96503 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00001 0.00001 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18416 -0.00000 0.00000 -0.00001 -0.00001 0.18415 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19218 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.116595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758490 -1.549765 2.613166 2 9 0 -3.555812 -0.925793 1.739881 3 9 0 -6.938344 -0.987050 -1.492575 4 8 0 -0.783344 0.307724 -1.220946 5 7 0 -2.204896 2.004744 0.785075 6 7 0 1.569476 -1.036506 0.238553 7 7 0 -1.995491 2.742876 -0.324569 8 7 0 -3.831106 3.466036 0.764860 9 7 0 8.697604 0.778779 -1.731860 10 6 0 -1.506802 -0.179096 -0.116098 11 6 0 -0.867421 -1.537312 0.291560 12 6 0 -1.388680 0.834271 1.047775 13 6 0 -2.976211 -0.397391 -0.489819 14 6 0 -0.783726 -2.490940 -0.902933 15 6 0 0.499037 -1.348828 0.899838 16 6 0 -3.934695 -0.765133 0.452712 17 6 0 -3.419981 -0.236692 -1.803078 18 6 0 2.669539 -0.932281 1.066362 19 6 0 -5.270003 -0.969419 0.152014 20 6 0 -4.751619 -0.432610 -2.158582 21 6 0 -3.307985 2.438335 1.413172 22 6 0 2.416832 -1.173163 2.389464 23 6 0 -5.651470 -0.795715 -1.169791 24 6 0 3.974369 -0.574142 0.479063 25 6 0 -2.994505 3.608078 -0.292228 26 6 0 5.158477 -0.666090 1.222937 27 6 0 4.034982 -0.132638 -0.849046 28 6 0 6.375836 -0.316982 0.660355 29 6 0 5.247865 0.217482 -1.423060 30 6 0 6.421636 0.126955 -0.666867 31 6 0 7.682352 0.487993 -1.256656 32 1 0 -1.519055 -1.968847 1.058461 33 1 0 -0.344510 1.144794 1.133327 34 1 0 -1.720170 0.407366 1.994180 35 1 0 -0.125945 -2.073296 -1.665871 36 1 0 -1.773978 -2.651231 -1.335278 37 1 0 -0.383419 -3.454981 -0.582190 38 1 0 -1.027212 1.242340 -1.341081 39 1 0 -2.694784 0.040912 -2.558916 40 1 0 -5.980317 -1.250638 0.919201 41 1 0 -5.092939 -0.308880 -3.179134 42 1 0 -3.676203 1.985180 2.323134 43 1 0 3.096214 -1.142904 3.228377 44 1 0 -3.115920 4.364876 -1.053822 45 1 0 5.135637 -1.024009 2.246408 46 1 0 3.118270 -0.065563 -1.422789 47 1 0 7.289908 -0.391345 1.238461 48 1 0 5.291614 0.561314 -2.450367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445804 0.000000 3 F 8.741568 4.679107 0.000000 4 O 4.530776 4.239650 6.295573 0.000000 5 N 4.975752 3.365215 6.045167 2.987441 0.000000 6 N 2.561234 5.341800 8.682295 3.077800 4.877886 7 N 5.885700 4.489508 6.301459 2.864045 1.349073 8 N 7.045487 4.507173 5.880554 4.817386 2.186400 9 N 9.345100 12.849309 15.737162 9.506382 11.256219 10 C 3.802521 2.863678 5.661194 1.407507 2.463453 11 C 2.834360 3.114327 6.351538 2.387237 3.818187 12 C 3.569933 2.876333 6.369407 2.406403 1.450939 13 C 4.990438 2.363621 4.129372 2.416692 2.826753 14 C 3.953125 4.137464 6.363072 2.816675 5.008020 15 C 1.744473 4.162503 7.821071 2.981005 4.309393 16 C 5.225821 1.351358 3.585427 3.726012 3.282512 17 C 6.219887 3.611906 3.610862 2.754473 3.633043 18 C 2.534955 6.261682 9.942966 4.323400 5.697837 19 C 6.537339 2.337022 2.342722 4.862738 4.317556 20 C 7.374206 4.107456 2.352177 4.144208 4.592560 21 C 5.820751 3.389028 5.775477 4.225150 1.341385 22 C 1.715217 6.012955 10.130359 5.046703 5.833826 23 C 7.481106 3.588160 1.340464 4.991878 4.852106 24 C 3.980968 7.643098 11.097078 5.128699 6.702806 25 C 7.009253 5.000051 6.173321 4.079716 2.086803 26 C 4.698244 8.733471 12.402020 6.498163 7.845020 27 C 4.972983 8.059268 11.025336 4.852679 6.795206 28 C 6.073533 10.008679 13.503758 7.428554 8.890159 29 C 6.290371 9.424224 12.245791 6.035269 7.975826 30 C 6.755829 10.317470 13.431748 7.228514 8.947138 31 C 8.189495 11.716413 14.696807 8.467690 10.209156 32 H 2.789257 2.387608 6.069629 3.304503 4.041601 33 H 3.266065 3.868811 7.410719 2.536900 2.078901 34 H 3.218270 2.282884 6.428934 3.350314 2.061191 35 H 4.400735 4.967887 6.900634 2.509859 5.192262 36 H 4.818384 3.950781 5.428160 3.122474 5.134168 37 H 3.891543 4.674707 7.063039 3.837434 5.915723 38 H 5.159520 4.537284 6.319384 0.973350 2.547300 39 H 6.419174 4.489492 4.494617 2.348395 3.908823 40 H 6.954892 2.580168 2.608439 5.832431 4.986913 41 H 8.326449 5.190380 2.590350 4.773605 5.422969 42 H 5.678597 2.971269 5.833982 4.872678 2.128557 43 H 2.451320 6.819986 11.090718 6.078797 6.631680 44 H 7.964975 5.999121 6.591399 4.682875 3.127576 45 H 4.423838 8.706750 12.639714 6.987875 8.074172 46 H 4.905134 7.435445 10.098984 3.924624 6.123473 47 H 6.774302 10.870451 14.500226 8.468458 9.802964 48 H 7.116546 9.901849 12.364735 6.203298 8.291516 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050970 2.253730 0.000000 9 N 7.614985 10.962683 13.054637 0.000000 10 C 3.213163 2.969882 4.411968 10.375843 0.000000 11 C 2.488390 4.469023 5.834461 10.047299 1.555552 12 C 3.592400 2.427822 3.601620 10.462437 1.547729 13 C 4.647824 3.293995 4.151040 11.798475 1.531824 14 C 2.992646 5.403306 6.895914 10.063489 2.546875 15 C 1.296411 4.946098 6.476981 8.869557 2.534520 16 C 5.515017 4.082990 4.243932 12.912436 2.561571 17 C 5.450013 3.618424 4.524768 12.160268 2.551367 18 C 1.380677 6.099506 7.854583 6.862604 4.405374 19 C 6.840356 4.972997 4.703113 14.202085 3.854630 20 C 6.787281 4.587326 4.959163 13.510409 3.842505 21 C 6.102776 2.198893 1.322927 12.521163 3.526169 22 C 2.315838 6.493837 7.949732 7.761668 4.760348 23 C 7.360942 5.157733 5.021864 14.446137 4.320736 24 C 2.460718 6.876602 8.793757 5.387720 5.527523 25 C 6.533285 1.321987 1.355549 12.115399 4.072710 26 C 3.739940 8.074347 9.904388 4.831552 6.815873 27 C 2.842282 6.701512 8.799460 4.832192 5.590237 28 C 4.878189 8.967269 10.885946 3.509129 7.921987 29 C 4.226581 7.749226 9.887760 3.508720 6.891368 30 C 5.071181 8.820897 10.877409 2.595980 7.953436 31 C 6.475106 9.980677 12.062959 1.158064 9.283665 32 H 3.328744 4.933568 5.913521 10.941456 2.140782 33 H 3.036780 2.721225 4.204793 9.492265 2.159784 34 H 3.998596 3.302576 3.914427 11.070291 2.200622 35 H 2.752492 5.337585 7.093721 9.273279 2.810082 36 H 4.032736 5.492449 6.786996 11.026163 2.769338 37 H 3.215033 6.409257 7.848667 10.085209 3.494375 38 H 3.798838 2.054865 4.152305 9.743697 1.936769 39 H 5.212541 3.575183 4.906138 11.446177 2.725265 40 H 7.583437 5.777020 5.185552 15.052841 4.715122 41 H 7.523150 5.201533 5.603330 13.908870 4.717988 42 H 6.402595 3.226333 2.155260 13.077060 3.916662 43 H 3.358765 7.324491 8.677500 7.724791 5.770805 44 H 7.266230 2.101917 2.151048 12.364432 4.910832 45 H 4.092571 8.464770 10.136960 5.635980 7.100515 46 H 2.470131 5.936663 8.096408 5.651319 4.807455 47 H 5.842892 9.923962 11.780519 3.489069 8.902920 48 H 4.861855 7.898109 10.099461 3.487737 7.226029 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902341 3.059510 0.000000 15 C 1.507560 2.889860 3.861830 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839894 4.494286 17 C 3.548899 3.660670 1.395495 3.583537 4.888896 18 C 3.671030 4.426082 5.880672 4.269963 2.216375 19 C 4.441250 4.372682 2.449622 4.853310 5.829667 20 C 4.723405 4.816126 2.436818 4.643011 6.145143 21 C 4.797930 2.527897 3.431150 6.002831 5.394399 22 C 3.914093 4.506867 6.162549 4.777027 2.434703 23 C 5.056939 5.074034 2.788912 5.161388 6.512913 24 C 4.940221 5.573990 7.020010 5.312579 3.585404 25 C 5.598243 3.473943 4.010382 6.516021 6.180354 26 C 6.159378 6.719155 8.317385 6.569565 4.720265 27 C 5.225672 5.826574 7.025381 5.365114 4.128029 28 C 7.354590 7.858956 9.422853 7.643906 5.971501 29 C 6.589077 7.108388 8.299664 6.632207 5.513669 30 C 7.537819 8.027536 9.414128 7.669834 6.301561 31 C 8.921740 9.365572 10.722729 8.981851 7.721683 32 H 1.094982 2.806169 2.643850 2.158786 2.117140 33 H 2.859317 1.092719 3.455255 4.190206 2.642772 34 H 2.721740 1.089870 2.897503 4.203614 3.034252 35 H 2.160695 4.172807 3.509384 1.090494 2.738305 36 H 2.170084 4.239825 2.690717 1.092343 3.443630 37 H 2.162210 4.697342 4.009982 1.092015 2.722318 38 H 3.227618 2.450268 2.685510 3.766782 3.750375 39 H 3.735674 3.917084 2.133653 3.578365 4.908651 40 H 5.159246 5.044453 3.426079 5.644739 6.480127 41 H 5.604441 5.735423 3.423563 5.339643 6.999264 42 H 4.942115 2.860751 3.752245 6.229734 5.529378 43 H 4.948823 5.364562 7.159268 5.825707 3.494256 44 H 6.457679 4.457043 4.797584 7.243212 7.037835 45 H 6.334162 6.888878 8.583803 6.863607 4.839092 46 H 4.581568 5.217853 6.174402 4.623665 3.728504 47 H 8.291675 8.766778 10.410581 8.612632 6.866394 48 H 7.060886 7.545717 8.551012 6.972846 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634788 6.767554 0.000000 19 C 1.383907 2.789598 7.992105 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402566 4.184803 6.871108 4.129506 4.804564 22 C 6.652774 7.247260 1.368388 8.008441 8.521727 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911414 7.745867 1.475047 9.258597 9.117021 25 C 4.534740 4.152825 7.385257 5.131152 4.785173 26 C 9.126272 9.106652 2.508025 10.487711 10.473738 27 C 8.100024 7.516481 2.484482 9.396014 8.888714 28 C 10.322355 10.101138 3.778898 11.675173 11.479548 29 C 9.423559 8.688051 3.763899 10.701175 10.047551 30 C 10.454801 9.913659 4.266649 11.771450 11.286272 31 C 11.808812 11.139369 5.704549 13.109992 12.500584 32 H 2.766076 3.847373 4.314957 3.986240 4.812365 33 H 4.123165 4.470962 3.661040 5.449161 5.722541 34 H 2.941938 4.209910 4.682419 4.229707 5.209671 35 H 4.550414 3.773939 4.072068 5.566380 4.932695 36 H 3.379789 2.959419 5.335494 4.154843 3.803480 37 H 4.573606 4.590061 4.289789 5.531345 5.540840 38 H 3.962462 2.850671 4.918407 5.012235 4.164730 39 H 3.355144 1.083635 6.547191 3.873198 2.148269 40 H 2.153577 3.872235 8.656963 1.082684 3.413447 41 H 3.839270 2.167378 8.869550 3.400619 1.083205 42 H 3.336094 4.693399 7.096443 3.997951 5.204614 43 H 7.568402 8.282364 2.213758 8.915587 9.545278 44 H 5.408977 4.672074 8.125675 5.877825 5.187666 45 H 9.249610 9.498253 2.735427 10.614462 10.840273 46 H 7.331522 6.551536 2.673655 8.582545 7.912728 47 H 11.258279 11.134478 4.655109 12.620060 12.511593 48 H 9.762793 8.771984 4.633949 10.984685 10.096512 21 22 23 24 25 21 C 0.000000 22 C 6.838829 0.000000 23 C 4.756332 8.826565 0.000000 24 C 7.936010 2.536608 9.768551 0.000000 25 C 2.091640 7.702876 5.217563 8.164010 0.000000 26 C 9.019680 3.022338 11.072349 1.401398 9.329274 27 C 8.102265 3.766835 9.714417 1.400883 7.982273 28 C 10.096281 4.404155 12.175167 2.421992 10.203764 29 C 9.283262 4.948129 10.949256 2.422093 8.983962 30 C 10.214429 5.202876 12.118751 2.791739 10.046008 31 C 11.476904 6.616595 13.395755 4.229656 11.165139 32 H 4.769627 4.230354 4.839234 5.697246 5.924812 33 H 3.245573 3.817828 6.101946 4.694200 3.888759 34 H 2.642642 4.446247 5.187796 5.973836 4.134749 35 H 6.321448 4.870492 5.692955 4.864234 6.511032 36 H 5.984215 5.798385 4.301775 6.375705 6.461934 37 H 6.875007 4.677481 5.930374 5.330648 7.535824 38 H 3.770708 5.622549 5.056360 5.623908 3.250700 39 H 4.679865 7.217275 3.372181 7.354265 4.237025 40 H 4.581909 8.525244 2.163095 9.987349 5.830073 41 H 5.641146 9.388979 2.141594 9.781045 5.299076 42 H 1.081186 6.863280 4.882169 8.275384 3.152559 43 H 7.558704 1.079931 9.797264 2.941662 8.489013 44 H 3.136003 8.552043 5.751014 8.775866 1.080514 45 H 9.163888 2.726648 11.317429 2.162044 9.695365 46 H 7.457139 4.031385 8.803719 2.146765 7.220791 47 H 10.970549 5.067832 13.169755 3.406303 11.140356 48 H 9.612661 5.890395 11.101013 3.406752 9.088460 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805415 6.152851 8.075671 7.531878 8.391884 33 H 5.793980 4.974092 6.893732 6.218495 7.075127 34 H 7.004493 6.441841 8.237056 7.763189 8.570228 35 H 6.184703 4.663333 7.125245 5.846747 6.979249 36 H 7.651417 6.350099 8.709233 7.585743 8.679468 37 H 6.461347 5.534568 7.555030 6.775352 7.690657 38 H 6.962690 5.268631 7.825749 6.358745 7.562009 39 H 8.745055 6.945756 9.631612 8.025398 9.311088 40 H 11.158257 10.231463 12.394081 11.563461 12.578625 41 H 11.162319 9.422277 12.094401 10.502050 11.793509 42 H 9.289309 8.602922 10.445491 9.838583 10.693899 43 H 2.915831 4.304336 4.246506 5.302464 5.276732 44 H 9.947859 8.450146 10.721550 9.342917 10.443882 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400828 3.328651 0.000000 34 H 9.948963 2.561719 1.782501 0.000000 35 H 8.227828 3.061641 4.270759 4.700129 0.000000 36 H 9.964089 2.502122 4.748388 4.521416 1.777446 37 H 9.003255 2.487971 4.909424 4.831388 1.774742 38 H 8.742578 4.038742 2.568714 3.507327 3.451263 39 H 10.468081 4.301963 4.513868 4.670637 3.444756 40 H 13.943662 4.520848 6.127501 4.696106 6.452367 41 H 12.943685 5.786652 6.577086 6.217053 5.483991 42 H 12.003051 4.678356 3.636217 2.534517 6.707289 43 H 6.618762 5.166375 4.632643 5.208084 5.933093 44 H 11.474931 6.864966 4.778416 5.186552 7.124930 45 H 4.587305 6.825604 5.997888 7.008177 6.640118 46 H 4.600529 5.593199 4.470966 5.942209 3.822958 47 H 2.674482 8.950908 7.788139 9.076925 8.139961 48 H 2.673191 8.068383 6.704417 8.303182 6.075076 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964542 4.801584 0.000000 39 H 3.097226 4.633694 2.389006 0.000000 40 H 4.973693 6.199885 5.988077 4.955817 0.000000 41 H 4.461156 6.230702 4.723861 2.501633 4.297755 42 H 6.204736 6.991330 4.582078 5.345818 4.213133 43 H 6.842570 5.654553 6.600908 8.272233 9.366286 44 H 7.148831 8.296937 3.767685 4.597753 6.605422 45 H 7.951044 6.661123 7.482454 9.248821 11.197199 46 H 5.534205 4.945359 4.347678 5.923995 9.469614 47 H 9.689440 8.460531 8.859878 10.691164 13.301849 48 H 7.841331 7.199077 6.451502 8.004072 11.903512 41 42 43 44 45 41 H 0.000000 42 H 6.127381 0.000000 43 H 10.431396 7.514653 0.000000 44 H 5.501778 4.169017 9.341492 0.000000 45 H 11.600503 9.311801 2.266637 10.393257 0.000000 46 H 8.400470 8.025108 4.774358 7.657026 4.295509 47 H 13.147503 11.272976 4.702306 11.668652 2.461119 48 H 10.446400 10.258434 6.322364 9.332955 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894096 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5917279706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000002 -0.000000 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1623 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000553 -0.000003045 -0.000002018 2 9 0.000000448 -0.000002436 -0.000000120 3 9 -0.000000305 0.000001261 0.000000705 4 8 -0.000000278 0.000001440 0.000000653 5 7 -0.000000193 -0.000001064 0.000002721 6 7 0.000000439 -0.000000069 -0.000001407 7 7 -0.000000326 -0.000000038 0.000003600 8 7 0.000000032 -0.000001176 0.000005218 9 7 -0.000000316 0.000002772 -0.000001333 10 6 0.000000257 -0.000000102 0.000000366 11 6 0.000000068 -0.000000393 -0.000001534 12 6 0.000000316 -0.000001285 0.000001535 13 6 -0.000000274 0.000000381 0.000000394 14 6 -0.000000101 0.000000887 -0.000002808 15 6 0.000000159 -0.000001191 -0.000001608 16 6 0.000000244 -0.000000911 0.000000400 17 6 -0.000000581 0.000001982 0.000000578 18 6 0.000000440 -0.000001035 -0.000001726 19 6 0.000000019 -0.000000592 0.000000188 20 6 -0.000000538 0.000002250 0.000000842 21 6 0.000000373 -0.000002050 0.000004344 22 6 0.000000919 -0.000002797 -0.000002149 23 6 -0.000000182 0.000000993 0.000000595 24 6 0.000000033 -0.000000323 -0.000001630 25 6 -0.000000266 0.000000179 0.000005636 26 6 0.000000260 -0.000001119 -0.000002114 27 6 -0.000000262 0.000001310 -0.000001045 28 6 0.000000221 -0.000000280 -0.000001935 29 6 -0.000000344 0.000002046 -0.000000859 30 6 0.000000027 0.000001336 -0.000001583 31 6 -0.000000775 0.000002009 -0.000001106 32 1 0.000000418 -0.000001401 -0.000001935 33 1 0.000000162 -0.000001401 0.000001638 34 1 0.000000430 -0.000002667 0.000001051 35 1 -0.000000247 0.000002055 -0.000002407 36 1 -0.000000139 0.000001465 -0.000002667 37 1 0.000000116 0.000000696 -0.000004011 38 1 -0.000000470 0.000001573 0.000001890 39 1 -0.000000624 0.000002872 0.000000887 40 1 0.000000371 -0.000001601 0.000000179 41 1 -0.000000809 0.000003460 0.000001089 42 1 0.000000353 -0.000003143 0.000003565 43 1 0.000000974 -0.000003734 -0.000002154 44 1 -0.000000581 0.000000987 0.000006249 45 1 0.000000651 -0.000002413 -0.000002494 46 1 -0.000000334 0.000001948 -0.000000770 47 1 0.000000357 -0.000001016 -0.000002300 48 1 -0.000000695 0.000003378 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000082 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -1.96D-11 DEPred=-5.12D-11 R= 3.82D-01 Trust test= 3.82D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.11452285D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50565 0.49435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 0.00000 -0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90085 0.00000 -0.00001 0.00000 -0.00001 -2.90086 D6 -0.82199 -0.00000 -0.00001 0.00000 -0.00001 -0.82199 D7 1.30000 0.00000 -0.00001 0.00000 -0.00001 1.30000 D8 3.02896 0.00000 0.00002 0.00000 0.00002 3.02897 D9 0.01396 0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01979 0.00000 0.00002 -0.00000 0.00001 -1.01977 D11 1.05768 0.00000 0.00002 -0.00000 0.00001 1.05769 D12 3.12694 0.00000 0.00002 -0.00000 0.00001 3.12695 D13 1.96665 0.00000 0.00004 0.00000 0.00004 1.96668 D14 -2.23907 0.00000 0.00004 0.00000 0.00004 -2.23904 D15 -0.16981 0.00000 0.00004 0.00000 0.00004 -0.16978 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01908 -0.00000 -0.00002 -0.00000 -0.00002 -3.01910 D19 0.12978 -0.00000 -0.00002 -0.00000 -0.00002 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 -0.00000 0.00001 -0.00000 0.00000 -0.92972 D31 1.22381 0.00000 0.00001 -0.00000 0.00000 1.22382 D32 -3.00989 -0.00000 0.00001 -0.00000 0.00000 -3.00989 D33 -2.99582 0.00000 0.00001 -0.00000 0.00000 -2.99581 D34 -0.84228 0.00000 0.00001 -0.00000 0.00000 -0.84227 D35 1.20720 0.00000 0.00001 -0.00000 0.00000 1.20720 D36 1.16422 0.00000 0.00001 -0.00000 0.00000 1.16422 D37 -2.96543 0.00000 0.00001 -0.00000 0.00000 -2.96542 D38 -0.91595 -0.00000 0.00001 -0.00000 0.00000 -0.91595 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00001 -0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00001 -0.00000 0.00000 -1.95864 D52 -0.93701 -0.00000 0.00000 -0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00001 -0.00000 0.00001 2.20572 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 0.00000 -0.99529 D56 -3.08750 -0.00000 0.00000 -0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00000 0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 0.00000 -0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96503 0.00000 0.00000 -0.00000 0.00000 2.96503 D69 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 D71 -3.13513 -0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00001 0.00000 0.00001 -2.95749 D90 0.18415 0.00000 0.00000 0.00000 0.00001 0.18416 D91 0.19218 0.00000 0.00000 0.00000 0.00001 0.19219 D92 -2.94935 0.00000 0.00000 0.00000 0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.440249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758485 -1.549763 2.613162 2 9 0 -3.555811 -0.925787 1.739881 3 9 0 -6.938347 -0.987065 -1.492570 4 8 0 -0.783349 0.307721 -1.220956 5 7 0 -2.204894 2.004743 0.785068 6 7 0 1.569475 -1.036504 0.238551 7 7 0 -1.995503 2.742867 -0.324585 8 7 0 -3.831080 3.466063 0.764885 9 7 0 8.697606 0.778778 -1.731851 10 6 0 -1.506804 -0.179098 -0.116105 11 6 0 -0.867422 -1.537313 0.291554 12 6 0 -1.388679 0.834270 1.047765 13 6 0 -2.976214 -0.397395 -0.489823 14 6 0 -0.783725 -2.490942 -0.902939 15 6 0 0.499035 -1.348828 0.899833 16 6 0 -3.934697 -0.765133 0.452711 17 6 0 -3.419986 -0.236704 -1.803082 18 6 0 2.669536 -0.932278 1.066361 19 6 0 -5.270005 -0.969423 0.152017 20 6 0 -4.751624 -0.432625 -2.158584 21 6 0 -3.307960 2.438357 1.413191 22 6 0 2.416827 -1.173161 2.389463 23 6 0 -5.651473 -0.795726 -1.169788 24 6 0 3.974367 -0.574139 0.479065 25 6 0 -2.994502 3.608085 -0.292224 26 6 0 5.158475 -0.666096 1.222939 27 6 0 4.034981 -0.132627 -0.849041 28 6 0 6.375835 -0.316988 0.660358 29 6 0 5.247865 0.217492 -1.423053 30 6 0 6.421636 0.126957 -0.666861 31 6 0 7.682353 0.487993 -1.256648 32 1 0 -1.519058 -1.968848 1.058453 33 1 0 -0.344508 1.144792 1.133315 34 1 0 -1.720167 0.407366 1.994172 35 1 0 -0.125942 -2.073297 -1.665876 36 1 0 -1.773975 -2.651234 -1.335286 37 1 0 -0.383417 -3.454982 -0.582195 38 1 0 -1.027222 1.242335 -1.341095 39 1 0 -2.694790 0.040897 -2.558922 40 1 0 -5.980317 -1.250639 0.919206 41 1 0 -5.092946 -0.308903 -3.179135 42 1 0 -3.676164 1.985213 2.323163 43 1 0 3.096208 -1.142903 3.228377 44 1 0 -3.115923 4.364881 -1.053819 45 1 0 5.135633 -1.024022 2.246407 46 1 0 3.118269 -0.065546 -1.422784 47 1 0 7.289906 -0.391358 1.238463 48 1 0 5.291616 0.561331 -2.450358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445798 0.000000 3 F 8.741561 4.679107 0.000000 4 O 4.530779 4.239651 6.295574 0.000000 5 N 4.975747 3.365212 6.045174 2.987442 0.000000 6 N 2.561234 5.341798 8.682296 3.077804 4.877881 7 N 5.885701 4.489499 6.301451 2.864042 1.349073 8 N 7.045477 4.507187 5.880609 4.817401 2.186399 9 N 9.345099 12.849307 15.737169 9.506388 11.256215 10 C 3.802520 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114330 6.351535 2.387237 3.818187 12 C 3.569929 2.876332 6.369410 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826756 14 C 3.953125 4.137471 6.363072 2.816673 5.008021 15 C 1.744472 4.162502 7.821069 2.981008 4.309390 16 C 5.225815 1.351358 3.585428 3.726013 3.282513 17 C 6.219884 3.611906 3.610862 2.754474 3.633050 18 C 2.534955 6.261679 9.942965 4.323405 5.697832 19 C 6.537332 2.337022 2.342722 4.862739 4.317559 20 C 7.374202 4.107457 2.352176 4.144209 4.592568 21 C 5.820739 3.389044 5.775523 4.225163 1.341384 22 C 1.715217 6.012949 10.130355 5.046708 5.833821 23 C 7.481099 3.588159 1.340464 4.991878 4.852112 24 C 3.980968 7.643094 11.097079 5.128704 6.702801 25 C 7.009250 5.000052 6.173342 4.079724 2.086802 26 C 4.698244 8.733467 12.402020 6.498169 7.845019 27 C 4.972983 8.059265 11.025340 4.852683 6.795198 28 C 6.073532 10.008676 13.503760 7.428561 8.890157 29 C 6.290370 9.424221 12.245797 6.035273 7.975819 30 C 6.755829 10.317467 13.431753 7.228520 8.947134 31 C 8.189495 11.716411 14.696813 8.467696 10.209152 32 H 2.789256 2.387611 6.069623 3.304503 4.041601 33 H 3.266063 3.868809 7.410722 2.536900 2.078901 34 H 3.218263 2.282882 6.428935 3.350314 2.061191 35 H 4.400734 4.967893 6.900638 2.509857 5.192262 36 H 4.818385 3.950791 5.428161 3.122471 5.134171 37 H 3.891543 4.674714 7.063038 3.837433 5.915724 38 H 5.159526 4.537282 6.319381 0.973350 2.547302 39 H 6.419172 4.489492 4.494617 2.348395 3.908831 40 H 6.954884 2.580167 2.608440 5.832431 4.986915 41 H 8.326445 5.190380 2.590350 4.773606 5.422979 42 H 5.678580 2.971300 5.834046 4.872694 2.128557 43 H 2.451321 6.819980 11.090713 6.078802 6.631676 44 H 7.964974 5.999119 6.591415 4.682883 3.127576 45 H 4.423837 8.706746 12.639711 6.987882 8.074173 46 H 4.905134 7.435443 10.098990 3.924625 6.123461 47 H 6.774302 10.870447 14.500228 8.468465 9.802964 48 H 7.116546 9.901847 12.364743 6.203301 8.291507 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050966 2.253730 0.000000 9 N 7.614984 10.962693 13.054622 0.000000 10 C 3.213163 2.969877 4.411983 10.375844 0.000000 11 C 2.488390 4.469019 5.834473 10.047298 1.555552 12 C 3.592395 2.427822 3.601621 10.462433 1.547728 13 C 4.647825 3.293986 4.151071 11.798478 1.531824 14 C 2.992647 5.403301 6.895935 10.063488 2.546876 15 C 1.296411 4.946098 6.476981 8.869557 2.534520 16 C 5.515017 4.082979 4.243961 12.912437 2.561572 17 C 5.450015 3.618418 4.524813 12.160276 2.551367 18 C 1.380677 6.099509 7.854572 6.862604 4.405375 19 C 6.840356 4.972987 4.703152 14.202088 3.854631 20 C 6.787283 4.587320 4.959218 13.510417 3.842506 21 C 6.102770 2.198893 1.322927 12.521146 3.526184 22 C 2.315838 6.493842 7.949717 7.761667 4.760348 23 C 7.360943 5.157725 5.021915 14.446143 4.320736 24 C 2.460718 6.876607 8.793743 5.387720 5.527524 25 C 6.533285 1.321987 1.355548 12.115399 4.072717 26 C 3.739939 8.074358 9.904375 4.831552 6.815875 27 C 2.842283 6.701512 8.799446 4.832192 5.590236 28 C 4.878188 8.967281 10.885932 3.509129 7.921989 29 C 4.226581 7.749228 9.887746 3.508719 6.891368 30 C 5.071181 8.820905 10.877394 2.595980 7.953437 31 C 6.475105 9.980686 12.062944 1.158064 9.283666 32 H 3.328744 4.933564 5.913534 10.941456 2.140781 33 H 3.036772 2.721231 4.204786 9.492259 2.159784 34 H 3.998589 3.302576 3.914425 11.070284 2.200621 35 H 2.752493 5.337580 7.093741 9.273278 2.810082 36 H 4.032737 5.492441 6.787025 11.026162 2.769339 37 H 3.215034 6.409252 7.848686 10.085207 3.494375 38 H 3.798844 2.054863 4.152317 9.743708 1.936768 39 H 5.212543 3.575180 4.906181 11.446187 2.725264 40 H 7.583436 5.777010 5.185587 15.052842 4.715123 41 H 7.523153 5.201529 5.603388 13.908881 4.717988 42 H 6.402586 3.226334 2.155260 13.077034 3.916682 43 H 3.358764 7.324498 8.677481 7.724790 5.770806 44 H 7.266232 2.101917 2.151048 12.364438 4.910837 45 H 4.092570 8.464783 10.136948 5.635981 7.100516 46 H 2.470133 5.936657 8.096395 5.651319 4.807453 47 H 5.842891 9.923977 11.780505 3.489069 8.902923 48 H 4.861855 7.898108 10.099447 3.487736 7.226028 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059512 0.000000 15 C 1.507560 2.889856 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839900 4.494284 17 C 3.548896 3.660673 1.395495 3.583535 4.888896 18 C 3.671031 4.426076 5.880672 4.269963 2.216375 19 C 4.441250 4.372683 2.449622 4.853314 5.829665 20 C 4.723402 4.816129 2.436818 4.643009 6.145141 21 C 4.797941 2.527897 3.431181 6.002850 5.394396 22 C 3.914093 4.506863 6.162548 4.777027 2.434704 23 C 5.056937 5.074036 2.788912 5.161389 6.512911 24 C 4.940221 5.573984 7.020011 5.312580 3.585404 25 C 5.598249 3.473944 4.010393 6.516030 6.180355 26 C 6.159378 6.719152 8.317387 6.569563 4.720265 27 C 5.225673 5.826565 7.025383 5.365117 4.128029 28 C 7.354589 7.858954 9.422855 7.643904 5.971500 29 C 6.589078 7.108381 8.299668 6.632210 5.513669 30 C 7.537819 8.027531 9.414132 7.669834 6.301561 31 C 8.921740 9.365567 10.722732 8.981850 7.721682 32 H 1.094982 2.806169 2.643848 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190203 2.642767 34 H 2.721738 1.089870 2.897503 4.203613 3.034247 35 H 2.160695 4.172805 3.509388 1.090494 2.738305 36 H 2.170084 4.239826 2.690720 1.092343 3.443631 37 H 2.162210 4.697341 4.009984 1.092015 2.722318 38 H 3.227618 2.450270 2.685507 3.766779 3.750379 39 H 3.735670 3.917086 2.133652 3.578360 4.908650 40 H 5.159246 5.044453 3.426079 5.644744 6.480124 41 H 5.604438 5.735427 3.423563 5.339639 6.999262 42 H 4.942131 2.860751 3.752285 6.229760 5.529375 43 H 4.948824 5.364559 7.159267 5.825707 3.494257 44 H 6.457684 4.457044 4.797592 7.243219 7.037837 45 H 6.334161 6.888878 8.583803 6.863602 4.839091 46 H 4.581570 5.217841 6.174404 4.623672 3.728505 47 H 8.291674 8.766777 10.410583 8.612629 6.866393 48 H 7.060888 7.545708 8.551016 6.972850 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634786 6.767556 0.000000 19 C 1.383907 2.789598 7.992103 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402597 4.184843 6.871093 4.129545 4.804610 22 C 6.652770 7.247260 1.368387 8.008437 8.521726 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911413 7.745871 1.475047 9.258596 9.117024 25 C 4.534747 4.152846 7.385255 5.131164 4.785198 26 C 9.126271 9.106655 2.508024 10.487710 10.473741 27 C 8.100024 7.516487 2.484482 9.396016 8.888720 28 C 10.322355 10.101143 3.778898 11.675173 11.479553 29 C 9.423560 8.688059 3.763899 10.701177 10.047559 30 C 10.454802 9.913666 4.266649 11.771451 11.286280 31 C 11.808813 11.139377 5.704548 13.109994 12.500592 32 H 2.766074 3.847368 4.314957 3.986237 4.812358 33 H 4.123165 4.470965 3.661034 5.449162 5.722544 34 H 2.941937 4.209910 4.682411 4.229707 5.209673 35 H 4.550419 3.773941 4.072068 5.566386 4.932697 36 H 3.379797 2.959415 5.335495 4.154850 3.803476 37 H 4.573610 4.590058 4.289789 5.531348 5.540837 38 H 3.962459 2.850668 4.918415 5.012231 4.164727 39 H 3.355144 1.083636 6.547194 3.873198 2.148269 40 H 2.153577 3.872235 8.656960 1.082684 3.413447 41 H 3.839270 2.167378 8.869552 3.400619 1.083205 42 H 3.336140 4.693447 7.096423 3.998009 5.204672 43 H 7.568398 8.282365 2.213758 8.915582 9.545277 44 H 5.408980 4.672091 8.125676 5.877832 5.187687 45 H 9.249608 9.498255 2.735427 10.614459 10.840274 46 H 7.331523 6.551542 2.673655 8.582548 7.912735 47 H 11.258278 11.134483 4.655109 12.620059 12.511598 48 H 9.762794 8.771992 4.633949 10.984689 10.096521 21 22 23 24 25 21 C 0.000000 22 C 6.838812 0.000000 23 C 4.756377 8.826562 0.000000 24 C 7.935994 2.536607 9.768552 0.000000 25 C 2.091640 7.702873 5.217583 8.164008 0.000000 26 C 9.019664 3.022338 11.072349 1.401398 9.329275 27 C 8.102249 3.766835 9.714421 1.400883 7.982269 28 C 10.096264 4.404154 12.175170 2.421992 10.203765 29 C 9.283246 4.948128 10.949261 2.422092 8.983959 30 C 10.214412 5.202876 12.118756 2.791739 10.046007 31 C 11.476886 6.616594 13.395760 4.229655 11.165139 32 H 4.769640 4.230354 4.839229 5.697246 5.924817 33 H 3.245564 3.817825 6.101948 4.694193 3.888759 34 H 2.642640 4.446239 5.187797 5.973828 4.134748 35 H 6.321464 4.870492 5.692959 4.864234 6.511042 36 H 5.984242 5.798386 4.301777 6.375706 6.461945 37 H 6.875024 4.677481 5.930373 5.330648 7.535832 38 H 3.770719 5.622558 5.056356 5.623917 3.250708 39 H 4.679901 7.217277 3.372181 7.354270 4.237049 40 H 4.581943 8.525238 2.163095 9.987347 5.830082 41 H 5.641194 9.388978 2.141594 9.781049 5.299105 42 H 1.081186 6.863255 4.882231 8.275361 3.152559 43 H 7.558683 1.079931 9.797261 2.941661 8.489009 44 H 3.136003 8.552043 5.751028 8.775868 1.080514 45 H 9.163873 2.726648 11.317427 2.162044 9.695368 46 H 7.457124 4.031384 8.803724 2.146765 7.220783 47 H 10.970532 5.067831 13.169757 3.406303 11.140360 48 H 9.612644 5.890393 11.101020 3.406752 9.088455 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152852 8.075670 7.531879 8.391884 33 H 5.793977 4.974079 6.893729 6.218484 7.075120 34 H 7.004487 6.441831 8.237050 7.763179 8.570221 35 H 6.184701 4.663336 7.125243 5.846749 6.979250 36 H 7.651415 6.350102 8.709231 7.585745 8.679469 37 H 6.461343 5.534573 7.555027 6.775356 7.690657 38 H 6.962702 5.268637 7.825762 6.358752 7.562019 39 H 8.745060 6.945764 9.631619 8.025407 9.311097 40 H 11.158253 10.231463 12.394078 11.563462 12.578625 41 H 11.162323 9.422285 12.094408 10.502061 11.793519 42 H 9.289283 8.602900 10.445465 9.838560 10.693873 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947865 8.450145 10.721556 9.342918 10.443887 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400822 3.328652 0.000000 34 H 9.948955 2.561720 1.782501 0.000000 35 H 8.227827 3.061641 4.270754 4.700127 0.000000 36 H 9.964089 2.502123 4.748387 4.521417 1.777446 37 H 9.003254 2.487971 4.909420 4.831387 1.774742 38 H 8.742588 4.038741 2.568719 3.507328 3.451261 39 H 10.468090 4.301956 4.513871 4.670638 3.444754 40 H 13.943662 4.520846 6.127501 4.696105 6.452373 41 H 12.943695 5.786644 6.577090 6.217055 5.483992 42 H 12.003025 4.678376 3.636204 2.534514 6.707311 43 H 6.618760 5.166375 4.632641 5.208077 5.933093 44 H 11.474936 6.864969 4.778417 5.186551 7.124938 45 H 4.587305 6.825601 5.997889 7.008173 6.640113 46 H 4.600529 5.593201 4.470949 5.942197 3.822965 47 H 2.674482 8.950906 7.788138 9.076920 8.139958 48 H 2.673190 8.068385 6.704404 8.303171 6.075081 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964536 4.801583 0.000000 39 H 3.097217 4.633688 2.389004 0.000000 40 H 4.973701 6.199888 5.988074 4.955817 0.000000 41 H 4.461150 6.230696 4.723858 2.501634 4.297755 42 H 6.204773 6.991353 4.582091 5.345860 4.213188 43 H 6.842570 5.654552 6.600917 8.272235 9.366279 44 H 7.148840 8.296944 3.767691 4.597775 6.605425 45 H 7.951039 6.661116 7.482468 9.248825 11.197194 46 H 5.534211 4.945369 4.347680 5.924002 9.469616 47 H 9.689436 8.460525 8.859892 10.691172 13.301846 48 H 7.841335 7.199083 6.451506 8.004081 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127440 0.000000 43 H 10.431395 7.514622 0.000000 44 H 5.501803 4.169017 9.341492 0.000000 45 H 11.600505 9.311775 2.266638 10.393265 0.000000 46 H 8.400478 8.025089 4.774357 7.657021 4.295509 47 H 13.147509 11.272949 4.702306 11.668662 2.461120 48 H 10.446412 10.258412 6.322362 9.332954 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909197102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2057. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2759 1903. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3165. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1447 732. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000836 -0.000003197 -0.000001947 2 9 0.000000488 -0.000002417 -0.000000138 3 9 -0.000000351 0.000001281 0.000000695 4 8 -0.000000336 0.000001418 0.000000680 5 7 0.000000038 -0.000001234 0.000003099 6 7 0.000000190 -0.000000213 -0.000001609 7 7 -0.000000107 0.000000250 0.000004079 8 7 -0.000000078 -0.000001305 0.000005183 9 7 -0.000000538 0.000002733 -0.000001219 10 6 -0.000000051 -0.000000033 0.000000333 11 6 0.000000129 -0.000000427 -0.000001570 12 6 0.000000207 -0.000001314 0.000001495 13 6 -0.000000213 0.000000340 0.000000405 14 6 -0.000000060 0.000001007 -0.000002740 15 6 0.000000350 -0.000001030 -0.000001679 16 6 0.000000232 -0.000000854 0.000000168 17 6 -0.000000391 0.000001935 0.000000793 18 6 0.000000277 -0.000001158 -0.000001677 19 6 0.000000163 -0.000000605 0.000000306 20 6 -0.000000539 0.000002274 0.000000789 21 6 0.000000256 -0.000002001 0.000003938 22 6 0.000000731 -0.000002726 -0.000001951 23 6 -0.000000239 0.000000953 0.000000669 24 6 0.000000155 -0.000000302 -0.000001673 25 6 -0.000000536 0.000000178 0.000005393 26 6 0.000000370 -0.000001125 -0.000002046 27 6 -0.000000258 0.000001308 -0.000001103 28 6 0.000000200 -0.000000367 -0.000001830 29 6 -0.000000511 0.000002098 -0.000001052 30 6 -0.000000217 0.000001246 -0.000001360 31 6 -0.000000169 0.000002153 -0.000001397 32 1 0.000000432 -0.000001432 -0.000001918 33 1 0.000000208 -0.000001428 0.000001598 34 1 0.000000490 -0.000002592 0.000001023 35 1 -0.000000271 0.000002014 -0.000002398 36 1 -0.000000140 0.000001476 -0.000002663 37 1 0.000000113 0.000000666 -0.000004015 38 1 -0.000000429 0.000001558 0.000001886 39 1 -0.000000677 0.000002904 0.000000854 40 1 0.000000334 -0.000001601 0.000000140 41 1 -0.000000824 0.000003486 0.000001045 42 1 0.000000412 -0.000003168 0.000003484 43 1 0.000000911 -0.000003727 -0.000002133 44 1 -0.000000585 0.000001014 0.000006253 45 1 0.000000657 -0.000002367 -0.000002500 46 1 -0.000000354 0.000001938 -0.000000782 47 1 0.000000362 -0.000000975 -0.000002293 48 1 -0.000000669 0.000003367 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000054 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= 5.50D-11 DEPred=-3.44D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.55832971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00001 0.00001 -2.90085 D6 -0.82199 0.00000 0.00000 0.00001 0.00001 -0.82198 D7 1.30000 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02897 -0.00000 0.00000 -0.00002 -0.00002 3.02896 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 -0.00002 -0.00002 -1.01979 D11 1.05769 -0.00000 0.00000 -0.00002 -0.00002 1.05768 D12 3.12695 -0.00000 0.00000 -0.00002 -0.00002 3.12694 D13 1.96668 -0.00000 0.00000 -0.00004 -0.00004 1.96665 D14 -2.23904 -0.00000 0.00000 -0.00004 -0.00004 -2.23907 D15 -0.16978 -0.00000 0.00000 -0.00004 -0.00004 -0.16981 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00002 0.00002 -3.01908 D19 0.12976 -0.00000 0.00000 0.00002 0.00002 0.12978 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00001 -0.00001 -0.92973 D31 1.22382 -0.00000 0.00000 -0.00001 -0.00001 1.22381 D32 -3.00989 -0.00000 0.00000 -0.00001 -0.00001 -3.00990 D33 -2.99581 -0.00000 0.00000 -0.00001 -0.00001 -2.99582 D34 -0.84227 -0.00000 0.00000 -0.00001 -0.00001 -0.84228 D35 1.20720 -0.00000 0.00000 -0.00001 -0.00001 1.20720 D36 1.16422 0.00000 0.00000 -0.00001 -0.00001 1.16421 D37 -2.96542 -0.00000 0.00000 -0.00001 -0.00001 -2.96543 D38 -0.91595 0.00000 0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04300 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 -0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20572 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03936 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00001 -0.00001 -1.28327 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25646 D66 0.88159 -0.00000 0.00000 -0.00001 -0.00001 0.88158 D67 -0.17300 -0.00000 0.00000 -0.00001 -0.00001 -0.17301 D68 2.96503 -0.00000 0.00000 -0.00001 -0.00001 2.96503 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18416 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19218 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000021 0.000004 NO Predicted change in Energy=-1.644229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758493 -1.549747 2.613170 2 9 0 -3.555816 -0.925804 1.739877 3 9 0 -6.938337 -0.987065 -1.492589 4 8 0 -0.783344 0.307737 -1.220937 5 7 0 -2.204909 2.004746 0.785082 6 7 0 1.569479 -1.036497 0.238555 7 7 0 -1.995500 2.742883 -0.324558 8 7 0 -3.831124 3.466033 0.764863 9 7 0 8.697612 0.778744 -1.731875 10 6 0 -1.506804 -0.179089 -0.116092 11 6 0 -0.867418 -1.537303 0.291564 12 6 0 -1.388691 0.834276 1.047783 13 6 0 -2.976211 -0.397390 -0.489819 14 6 0 -0.783721 -2.490930 -0.902930 15 6 0 0.499040 -1.348817 0.899841 16 6 0 -3.934696 -0.765141 0.452707 17 6 0 -3.419978 -0.236687 -1.803079 18 6 0 2.669542 -0.932272 1.066363 19 6 0 -5.270001 -0.969433 0.152005 20 6 0 -4.751613 -0.432610 -2.158588 21 6 0 -3.308003 2.438331 1.413175 22 6 0 2.416836 -1.173148 2.389466 23 6 0 -5.651465 -0.795724 -1.169800 24 6 0 3.974373 -0.574139 0.479062 25 6 0 -2.994517 3.608081 -0.292220 26 6 0 5.158482 -0.666091 1.222935 27 6 0 4.034987 -0.132641 -0.849049 28 6 0 6.375842 -0.316991 0.660350 29 6 0 5.247870 0.217470 -1.423066 30 6 0 6.421642 0.126940 -0.666874 31 6 0 7.682359 0.487967 -1.256667 32 1 0 -1.519051 -1.968841 1.058464 33 1 0 -0.344522 1.144802 1.133341 34 1 0 -1.720184 0.407367 1.994186 35 1 0 -0.125942 -2.073282 -1.665868 36 1 0 -1.773972 -2.651225 -1.335274 37 1 0 -0.383408 -3.454969 -0.582189 38 1 0 -1.027214 1.242352 -1.341071 39 1 0 -2.694780 0.040924 -2.558913 40 1 0 -5.980316 -1.250659 0.919188 41 1 0 -5.092931 -0.308878 -3.179140 42 1 0 -3.676226 1.985172 2.323132 43 1 0 3.096218 -1.142889 3.228379 44 1 0 -3.115930 4.364882 -1.053811 45 1 0 5.135640 -1.024005 2.246408 46 1 0 3.118274 -0.065565 -1.422791 47 1 0 7.289914 -0.391356 1.238455 48 1 0 5.291620 0.561297 -2.450375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445808 0.000000 3 F 8.741571 4.679107 0.000000 4 O 4.530771 4.239651 6.295574 0.000000 5 N 4.975749 3.365219 6.045168 2.987440 0.000000 6 N 2.561234 5.341803 8.682294 3.077801 4.877895 7 N 5.885694 4.489514 6.301464 2.864045 1.349073 8 N 7.045486 4.507180 5.880556 4.817385 2.186400 9 N 9.345100 12.849321 15.737161 9.506389 11.256248 10 C 3.802519 2.863678 5.661194 1.407507 2.463453 11 C 2.834360 3.114325 6.351537 2.387237 3.818187 12 C 3.569930 2.876335 6.369407 2.406403 1.450939 13 C 4.990439 2.363622 4.129372 2.416692 2.826753 14 C 3.953127 4.137458 6.363066 2.816677 5.008020 15 C 1.744473 4.162505 7.821072 2.981003 4.309396 16 C 5.225823 1.351358 3.585427 3.726013 3.282515 17 C 6.219887 3.611906 3.610862 2.754474 3.633041 18 C 2.534955 6.261688 9.942966 4.323399 5.697847 19 C 6.537342 2.337022 2.342722 4.862739 4.317559 20 C 7.374208 4.107456 2.352177 4.144209 4.592559 21 C 5.820751 3.389034 5.775476 4.225148 1.341385 22 C 1.715217 6.012962 10.130362 5.046700 5.833831 23 C 7.481108 3.588159 1.340464 4.991878 4.852107 24 C 3.980968 7.643105 11.097078 5.128701 6.702822 25 C 7.009249 5.000059 6.173327 4.079715 2.086803 26 C 4.698244 8.733479 12.402021 6.498164 7.845037 27 C 4.972983 8.059276 11.025335 4.852684 6.795227 28 C 6.073533 10.008689 13.503759 7.428557 8.890180 29 C 6.290371 9.424233 12.245790 6.035275 7.975851 30 C 6.755829 10.317479 13.431748 7.228519 8.947163 31 C 8.189496 11.716424 14.696807 8.467697 10.209184 32 H 2.789258 2.387605 6.069630 3.304503 4.041600 33 H 3.266058 3.868812 7.410719 2.536901 2.078901 34 H 3.218272 2.282884 6.428932 3.350315 2.061191 35 H 4.400737 4.967881 6.900625 2.509859 5.192261 36 H 4.818386 3.950772 5.428153 3.122479 5.134168 37 H 3.891546 4.674702 7.063036 3.837435 5.915723 38 H 5.159514 4.537286 6.319386 0.973350 2.547299 39 H 6.419173 4.489492 4.494617 2.348395 3.908820 40 H 6.954896 2.580167 2.608439 5.832431 4.986917 41 H 8.326450 5.190380 2.590350 4.773606 5.422967 42 H 5.678601 2.971273 5.833977 4.872677 2.128557 43 H 2.451321 6.819994 11.090722 6.078793 6.631686 44 H 7.964970 5.999129 6.591408 4.682875 3.127576 45 H 4.423837 8.706757 12.639715 6.987874 8.074186 46 H 4.905134 7.435452 10.098983 3.924630 6.123493 47 H 6.774302 10.870460 14.500227 8.468461 9.802985 48 H 7.116547 9.901858 12.364733 6.203305 8.291543 6 7 8 9 10 6 N 0.000000 7 N 5.225886 0.000000 8 N 7.050978 2.253730 0.000000 9 N 7.614984 10.962711 13.054672 0.000000 10 C 3.213166 2.969883 4.411968 10.375852 0.000000 11 C 2.488390 4.469023 5.834461 10.047298 1.555552 12 C 3.592410 2.427822 3.601620 10.462461 1.547729 13 C 4.647825 3.293997 4.151040 11.798480 1.531824 14 C 2.992643 5.403307 6.895912 10.063478 2.546875 15 C 1.296411 4.946098 6.476983 8.869557 2.534520 16 C 5.515019 4.082995 4.243936 12.912443 2.561571 17 C 5.450013 3.618425 4.524765 12.160270 2.551367 18 C 1.380677 6.099511 7.854594 6.862605 4.405377 19 C 6.840357 4.973003 4.703118 14.202090 3.854631 20 C 6.787281 4.587329 4.959161 13.510408 3.842506 21 C 6.102786 2.198893 1.322927 12.521197 3.526168 22 C 2.315838 6.493838 7.949738 7.761668 4.760349 23 C 7.360942 5.157738 5.021866 14.446138 4.320736 24 C 2.460718 6.876614 8.793774 5.387720 5.527528 25 C 6.533291 1.321987 1.355548 12.115430 4.072710 26 C 3.739939 8.074360 9.904407 4.831552 6.815878 27 C 2.842282 6.701530 8.799481 4.832192 5.590244 28 C 4.878189 8.967287 10.885970 3.509130 7.921993 29 C 4.226580 7.749248 9.887787 3.508720 6.891376 30 C 5.071181 8.820919 10.877436 2.595981 7.953444 31 C 6.475105 9.980703 12.062991 1.158064 9.283673 32 H 3.328744 4.933568 5.913521 10.941455 2.140781 33 H 3.036793 2.721224 4.204793 9.492294 2.159785 34 H 3.998608 3.302576 3.914427 11.070317 2.200621 35 H 2.752490 5.337585 7.093718 9.273269 2.810081 36 H 4.032734 5.492452 6.786994 11.026153 2.769339 37 H 3.215026 6.409258 7.848666 10.085189 3.494375 38 H 3.798840 2.054865 4.152303 9.743711 1.936769 39 H 5.212540 3.575181 4.906132 11.446177 2.725265 40 H 7.583438 5.777027 5.185559 15.052847 4.715122 41 H 7.523149 5.201535 5.603326 13.908867 4.717988 42 H 6.402606 3.226333 2.155260 13.077095 3.916661 43 H 3.358764 7.324492 8.677508 7.724792 5.770807 44 H 7.266235 2.101917 2.151048 12.364463 4.910833 45 H 4.092571 8.464778 10.136976 5.635981 7.100518 46 H 2.470131 5.936681 8.096428 5.651319 4.807462 47 H 5.842892 9.923980 11.780544 3.489069 8.902926 48 H 4.861854 7.898135 10.099490 3.487737 7.226037 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902341 3.059507 0.000000 15 C 1.507560 2.889863 3.861831 2.489956 0.000000 16 C 3.167079 3.065027 1.393661 3.839889 4.494287 17 C 3.548900 3.660669 1.395495 3.583536 4.888896 18 C 3.671031 4.426092 5.880674 4.269960 2.216375 19 C 4.441249 4.372683 2.449622 4.853304 5.829668 20 C 4.723406 4.816125 2.436818 4.643009 6.145143 21 C 4.797930 2.527897 3.431149 6.002829 5.394402 22 C 3.914093 4.506872 6.162551 4.777027 2.434704 23 C 5.056939 5.074034 2.788912 5.161383 6.512913 24 C 4.940221 5.574005 7.020013 5.312574 3.585404 25 C 5.598244 3.473943 4.010384 6.516021 6.180355 26 C 6.159378 6.719170 8.317388 6.569560 4.720265 27 C 5.225672 5.826592 7.025384 5.365107 4.128029 28 C 7.354589 7.858975 9.422857 7.643899 5.971501 29 C 6.589077 7.108409 8.299669 6.632199 5.513669 30 C 7.537819 8.027557 9.414133 7.669825 6.301561 31 C 8.921739 9.365595 10.722734 8.981841 7.721682 32 H 1.094982 2.806167 2.643852 2.158786 2.117141 33 H 2.859318 1.092719 3.455255 4.190208 2.642774 34 H 2.721740 1.089870 2.897502 4.203614 3.034258 35 H 2.160695 4.172809 3.509379 1.090494 2.738306 36 H 2.170084 4.239825 2.690715 1.092343 3.443630 37 H 2.162210 4.697342 4.009981 1.092015 2.722316 38 H 3.227618 2.450268 2.685511 3.766783 3.750372 39 H 3.735676 3.917082 2.133653 3.578368 4.908650 40 H 5.159244 5.044454 3.426079 5.644731 6.480128 41 H 5.604442 5.735422 3.423563 5.339642 6.999264 42 H 4.942115 2.860751 3.752241 6.229731 5.529383 43 H 4.948824 5.364568 7.159271 5.825706 3.494256 44 H 6.457680 4.457043 4.797587 7.243213 7.037835 45 H 6.334162 6.888890 8.583805 6.863602 4.839092 46 H 4.581568 5.217871 6.174406 4.623658 3.728504 47 H 8.291674 8.766796 10.410585 8.612625 6.866394 48 H 7.060886 7.545739 8.551017 6.972836 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634792 6.767554 0.000000 19 C 1.383907 2.789598 7.992108 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402568 4.184799 6.871120 4.129508 4.804560 22 C 6.652778 7.247260 1.368387 8.008445 8.521728 23 C 2.362364 2.386022 8.617322 1.386672 1.385383 24 C 7.911418 7.745867 1.475047 9.258600 9.117020 25 C 4.534746 4.152825 7.385264 5.131159 4.785175 26 C 9.126277 9.106652 2.508025 10.487715 10.473738 27 C 8.100028 7.516481 2.484482 9.396017 8.888713 28 C 10.322361 10.101139 3.778898 11.675177 11.479548 29 C 9.423564 8.688052 3.763899 10.701178 10.047550 30 C 10.454808 9.913660 4.266649 11.771454 11.286272 31 C 11.808819 11.139371 5.704549 13.109997 12.500584 32 H 2.766075 3.847376 4.314957 3.986240 4.812368 33 H 4.123165 4.470962 3.661052 5.449161 5.722541 34 H 2.941937 4.209907 4.682433 4.229706 5.209669 35 H 4.550407 3.773934 4.072066 5.566372 4.932688 36 H 3.379781 2.959421 5.335492 4.154834 3.803478 37 H 4.573602 4.590062 4.289782 5.531341 5.540840 38 H 3.962463 2.850671 4.918407 5.012237 4.164731 39 H 3.355144 1.083636 6.547189 3.873198 2.148269 40 H 2.153577 3.872235 8.656967 1.082684 3.413447 41 H 3.839270 2.167378 8.869549 3.400619 1.083205 42 H 3.336093 4.693393 7.096458 3.997950 5.204608 43 H 7.568408 8.282365 2.213758 8.915593 9.545280 44 H 5.408984 4.672075 8.125679 5.877834 5.187670 45 H 9.249615 9.498253 2.735427 10.614466 10.840273 46 H 7.331526 6.551537 2.673655 8.582548 7.912726 47 H 11.258285 11.134479 4.655109 12.620064 12.511594 48 H 9.762798 8.771984 4.633949 10.984688 10.096511 21 22 23 24 25 21 C 0.000000 22 C 6.838838 0.000000 23 C 4.756331 8.826568 0.000000 24 C 7.936028 2.536608 9.768552 0.000000 25 C 2.091640 7.702878 5.217569 8.164023 0.000000 26 C 9.019700 3.022338 11.072350 1.401398 9.329289 27 C 8.102287 3.766835 9.714418 1.400883 7.982292 28 C 10.096306 4.404155 12.175169 2.421992 10.203784 29 C 9.283289 4.948129 10.949256 2.422093 8.983986 30 C 10.214457 5.202876 12.118752 2.791739 10.046032 31 C 11.476935 6.616595 13.395756 4.229656 11.165167 32 H 4.769626 4.230355 4.839236 5.697246 5.924813 33 H 3.245573 3.817832 6.101946 4.694219 3.888758 34 H 2.642642 4.446257 5.187794 5.973854 4.134749 35 H 6.321445 4.870492 5.692947 4.864230 6.511031 36 H 5.984213 5.798385 4.301769 6.375701 6.461936 37 H 6.875007 4.677478 5.930371 5.330636 7.535825 38 H 3.770707 5.622546 5.056361 5.623913 3.250699 39 H 4.679859 7.217274 3.372181 7.354264 4.237022 40 H 4.581913 8.525250 2.163095 9.987353 5.830082 41 H 5.641141 9.388979 2.141594 9.781043 5.299077 42 H 1.081186 6.863293 4.882164 8.275405 3.152559 43 H 7.558714 1.079931 9.797268 2.941662 8.489016 44 H 3.136003 8.552043 5.751022 8.775878 1.080514 45 H 9.163905 2.726648 11.317431 2.162044 9.695376 46 H 7.457160 4.031385 8.803718 2.146765 7.220809 47 H 10.970574 5.067832 13.169757 3.406303 11.140377 48 H 9.612689 5.890395 11.101013 3.406752 9.088487 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400249 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152851 8.075670 7.531877 8.391883 33 H 5.793998 4.974116 6.893754 6.218522 7.075153 34 H 7.004511 6.441861 8.237077 7.763211 8.570251 35 H 6.184699 4.663326 7.125239 5.846739 6.979242 36 H 7.651412 6.350093 8.709226 7.585736 8.679461 37 H 6.461335 5.534554 7.555016 6.775336 7.690640 38 H 6.962694 5.268640 7.825757 6.358757 7.562020 39 H 8.745054 6.945756 9.631611 8.025397 9.311088 40 H 11.158261 10.231467 12.394086 11.563465 12.578630 41 H 11.162317 9.422275 12.094399 10.502047 11.793507 42 H 9.289332 8.602945 10.445519 9.838611 10.693928 43 H 2.915831 4.304336 4.246506 5.302464 5.276733 44 H 9.947872 8.450163 10.721568 9.342940 10.443905 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400857 3.328649 0.000000 34 H 9.948988 2.561717 1.782501 0.000000 35 H 8.227819 3.061641 4.270763 4.700130 0.000000 36 H 9.964081 2.502122 4.748390 4.521413 1.777446 37 H 9.003236 2.487972 4.909425 4.831388 1.774742 38 H 8.742590 4.038742 2.568715 3.507327 3.451263 39 H 10.468081 4.301966 4.513868 4.670635 3.444754 40 H 13.943667 4.520848 6.127501 4.696104 6.452358 41 H 12.943682 5.786655 6.577086 6.217051 5.483985 42 H 12.003084 4.678355 3.636217 2.534517 6.707286 43 H 6.618763 5.166376 4.632646 5.208095 5.933094 44 H 11.474958 6.864967 4.778415 5.186552 7.124928 45 H 4.587305 6.825602 5.997902 7.008193 6.640116 46 H 4.600529 5.593199 4.470990 5.942227 3.822951 47 H 2.674482 8.950906 7.788160 9.076946 8.139956 48 H 2.673191 8.068383 6.704446 8.303205 6.075067 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964547 4.801585 0.000000 39 H 3.097233 4.633697 2.389005 0.000000 40 H 4.973682 6.199879 5.988079 4.955817 0.000000 41 H 4.461157 6.230702 4.723861 2.501633 4.297755 42 H 6.204731 6.991328 4.582077 5.345812 4.213133 43 H 6.842569 5.654550 6.600904 8.272232 9.366293 44 H 7.148835 8.296938 3.767684 4.597751 6.605432 45 H 7.951040 6.661114 7.482456 9.248820 11.197204 46 H 5.534200 4.945346 4.347688 5.923994 9.469617 47 H 9.689433 8.460516 8.859885 10.691164 13.301855 48 H 7.841323 7.199060 6.451516 8.004071 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127374 0.000000 43 H 10.431396 7.514668 0.000000 44 H 5.501780 4.169017 9.341493 0.000000 45 H 11.600502 9.311822 2.266637 10.393266 0.000000 46 H 8.400467 8.025128 4.774358 7.657043 4.295509 47 H 13.147501 11.273005 4.702306 11.668671 2.461120 48 H 10.446397 10.258462 6.322364 9.332982 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894096 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911252071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2135 1083. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000575 -0.000003121 -0.000002023 2 9 0.000000477 -0.000002418 -0.000000069 3 9 -0.000000270 0.000001277 0.000000726 4 8 -0.000000324 0.000001415 0.000000679 5 7 -0.000000117 -0.000001032 0.000002789 6 7 0.000000403 -0.000000182 -0.000001430 7 7 -0.000000410 0.000000082 0.000003626 8 7 0.000000032 -0.000001142 0.000005336 9 7 -0.000000354 0.000002797 -0.000001301 10 6 0.000000234 -0.000000052 0.000000322 11 6 0.000000143 -0.000000382 -0.000001506 12 6 0.000000310 -0.000001377 0.000001515 13 6 -0.000000140 0.000000409 0.000000358 14 6 -0.000000066 0.000000917 -0.000002791 15 6 0.000000141 -0.000001127 -0.000001619 16 6 0.000000183 -0.000000924 0.000000423 17 6 -0.000000630 0.000001960 0.000000515 18 6 0.000000499 -0.000001022 -0.000001788 19 6 -0.000000030 -0.000000597 0.000000171 20 6 -0.000000532 0.000002239 0.000000890 21 6 0.000000226 -0.000002046 0.000004301 22 6 0.000000849 -0.000002769 -0.000002138 23 6 -0.000000193 0.000000999 0.000000537 24 6 0.000000035 -0.000000330 -0.000001626 25 6 -0.000000178 0.000000046 0.000005503 26 6 0.000000210 -0.000001117 -0.000002132 27 6 -0.000000216 0.000001274 -0.000000993 28 6 0.000000230 -0.000000293 -0.000001998 29 6 -0.000000312 0.000002068 -0.000000883 30 6 -0.000000011 0.000001343 -0.000001553 31 6 -0.000000764 0.000001972 -0.000001122 32 1 0.000000423 -0.000001413 -0.000001921 33 1 0.000000186 -0.000001415 0.000001626 34 1 0.000000439 -0.000002657 0.000001061 35 1 -0.000000258 0.000002039 -0.000002407 36 1 -0.000000144 0.000001469 -0.000002665 37 1 0.000000114 0.000000686 -0.000004018 38 1 -0.000000468 0.000001563 0.000001908 39 1 -0.000000624 0.000002880 0.000000899 40 1 0.000000364 -0.000001597 0.000000178 41 1 -0.000000796 0.000003463 0.000001106 42 1 0.000000401 -0.000003132 0.000003543 43 1 0.000000964 -0.000003716 -0.000002109 44 1 -0.000000602 0.000001010 0.000006247 45 1 0.000000670 -0.000002396 -0.000002496 46 1 -0.000000349 0.000001962 -0.000000790 47 1 0.000000365 -0.000000999 -0.000002289 48 1 -0.000000689 0.000003383 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000081 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -1.46D-11 DEPred=-1.64D-11 R= 8.85D-01 Trust test= 8.85D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.06116489D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92740 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90085 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82198 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02896 0.00000 0.00000 0.00003 0.00003 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01979 0.00000 0.00000 0.00003 0.00003 -1.01976 D11 1.05768 0.00000 0.00000 0.00003 0.00003 1.05771 D12 3.12694 0.00000 0.00000 0.00003 0.00003 3.12697 D13 1.96665 0.00000 0.00000 0.00007 0.00007 1.96671 D14 -2.23907 0.00000 0.00000 0.00007 0.00007 -2.23900 D15 -0.16981 0.00000 0.00000 0.00007 0.00007 -0.16974 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01908 -0.00000 0.00000 -0.00003 -0.00003 -3.01911 D19 0.12978 -0.00000 0.00000 -0.00004 -0.00004 0.12974 D20 -0.00441 -0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00000 0.00001 0.00001 -0.92972 D31 1.22381 0.00000 0.00000 0.00001 0.00001 1.22382 D32 -3.00990 -0.00000 0.00000 0.00001 0.00001 -3.00989 D33 -2.99582 0.00000 0.00000 0.00001 0.00001 -2.99581 D34 -0.84228 0.00000 0.00000 0.00001 0.00001 -0.84227 D35 1.20720 0.00000 0.00000 0.00001 0.00001 1.20721 D36 1.16421 0.00000 0.00000 0.00001 0.00001 1.16422 D37 -2.96543 0.00000 0.00000 0.00001 0.00001 -2.96542 D38 -0.91595 -0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04300 0.00000 0.00000 0.00001 0.00001 -3.04299 D49 0.09973 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18182 -0.00000 0.00000 0.00001 0.00001 1.18182 D51 -1.95864 -0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93701 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D59 1.02634 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03936 -0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28327 0.00000 0.00000 0.00000 0.00000 -1.28327 D65 -2.25646 -0.00000 0.00000 0.00000 0.00000 -2.25646 D66 0.88158 0.00000 0.00000 0.00000 0.00000 0.88158 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17301 D68 2.96503 0.00000 0.00000 0.00000 0.00000 2.96503 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95750 0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19218 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94935 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.275726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549751 2.613161 2 9 0 -3.555813 -0.925785 1.739879 3 9 0 -6.938347 -0.987083 -1.492574 4 8 0 -0.783352 0.307724 -1.220961 5 7 0 -2.204900 2.004743 0.785065 6 7 0 1.569475 -1.036500 0.238549 7 7 0 -1.995521 2.742861 -0.324593 8 7 0 -3.831068 3.466082 0.764909 9 7 0 8.697611 0.778762 -1.731850 10 6 0 -1.506807 -0.179096 -0.116109 11 6 0 -0.867422 -1.537310 0.291550 12 6 0 -1.388683 0.834272 1.047761 13 6 0 -2.976217 -0.397397 -0.489826 14 6 0 -0.783721 -2.490939 -0.902944 15 6 0 0.499034 -1.348822 0.899831 16 6 0 -3.934698 -0.765135 0.452709 17 6 0 -3.419989 -0.236712 -1.803086 18 6 0 2.669535 -0.932272 1.066361 19 6 0 -5.270005 -0.969430 0.152015 20 6 0 -4.751625 -0.432639 -2.158588 21 6 0 -3.307947 2.438372 1.413209 22 6 0 2.416824 -1.173150 2.389463 23 6 0 -5.651474 -0.795739 -1.169792 24 6 0 3.974366 -0.574136 0.479066 25 6 0 -2.994509 3.608092 -0.292215 26 6 0 5.158474 -0.666101 1.222939 27 6 0 4.034983 -0.132620 -0.849039 28 6 0 6.375836 -0.316998 0.660359 29 6 0 5.247868 0.217495 -1.423050 30 6 0 6.421639 0.126951 -0.666859 31 6 0 7.682357 0.487982 -1.256646 32 1 0 -1.519057 -1.968847 1.058448 33 1 0 -0.344512 1.144795 1.133311 34 1 0 -1.720170 0.407365 1.994167 35 1 0 -0.125939 -2.073291 -1.665879 36 1 0 -1.773970 -2.651233 -1.335291 37 1 0 -0.383410 -3.454977 -0.582200 38 1 0 -1.027232 1.242336 -1.341102 39 1 0 -2.694793 0.040888 -2.558927 40 1 0 -5.980316 -1.250646 0.919204 41 1 0 -5.092947 -0.308921 -3.179140 42 1 0 -3.676141 1.985235 2.323190 43 1 0 3.096204 -1.142888 3.228378 44 1 0 -3.115935 4.364886 -1.053811 45 1 0 5.135631 -1.024032 2.246406 46 1 0 3.118271 -0.065533 -1.422781 47 1 0 7.289908 -0.391375 1.238463 48 1 0 5.291620 0.561336 -2.450354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445794 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530778 4.239653 6.295574 0.000000 5 N 4.975740 3.365210 6.045179 2.987442 0.000000 6 N 2.561234 5.341800 8.682296 3.077808 4.877883 7 N 5.885698 4.489490 6.301444 2.864039 1.349073 8 N 7.045465 4.507198 5.880654 4.817414 2.186399 9 N 9.345099 12.849311 15.737174 9.506395 11.256227 10 C 3.802517 2.863680 5.661195 1.407507 2.463454 11 C 2.834360 3.114332 6.351533 2.387238 3.818186 12 C 3.569923 2.876331 6.369412 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826757 14 C 3.953127 4.137477 6.363071 2.816673 5.008022 15 C 1.744472 4.162502 7.821067 2.981009 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282512 17 C 6.219881 3.611907 3.610861 2.754475 3.633055 18 C 2.534955 6.261679 9.942964 4.323408 5.697833 19 C 6.537328 2.337022 2.342722 4.862740 4.317561 20 C 7.374198 4.107457 2.352176 4.144209 4.592574 21 C 5.820725 3.389057 5.775562 4.225173 1.341384 22 C 1.715218 6.012948 10.130353 5.046709 5.833818 23 C 7.481095 3.588159 1.340464 4.991879 4.852117 24 C 3.980968 7.643096 11.097081 5.128709 6.702804 25 C 7.009242 5.000051 6.173358 4.079732 2.086802 26 C 4.698244 8.733468 12.402021 6.498175 7.845026 27 C 4.972982 8.059267 11.025344 4.852688 6.795201 28 C 6.073532 10.008678 13.503762 7.428568 8.890167 29 C 6.290370 9.424225 12.245802 6.035280 7.975825 30 C 6.755829 10.317470 13.431757 7.228527 8.947143 31 C 8.189494 11.716414 14.696818 8.467704 10.209163 32 H 2.789257 2.387614 6.069619 3.304503 4.041601 33 H 3.266056 3.868809 7.410724 2.536901 2.078901 34 H 3.218256 2.282879 6.428936 3.350314 2.061191 35 H 4.400736 4.967897 6.900637 2.509856 5.192261 36 H 4.818386 3.950798 5.428160 3.122470 5.134173 37 H 3.891546 4.674720 7.063036 3.837432 5.915724 38 H 5.159526 4.537281 6.319378 0.973350 2.547303 39 H 6.419168 4.489492 4.494617 2.348395 3.908837 40 H 6.954879 2.580166 2.608440 5.832432 4.986915 41 H 8.326441 5.190380 2.590350 4.773607 5.422986 42 H 5.678563 2.971325 5.834099 4.872707 2.128558 43 H 2.451322 6.819978 11.090711 6.078803 6.631671 44 H 7.964968 5.999117 6.591428 4.682889 3.127575 45 H 4.423837 8.706746 12.639710 6.987887 8.074181 46 H 4.905134 7.435446 10.098994 3.924629 6.123461 47 H 6.774302 10.870450 14.500230 8.468473 9.802975 48 H 7.116546 9.901851 12.364750 6.203307 8.291512 6 7 8 9 10 6 N 0.000000 7 N 5.225887 0.000000 8 N 7.050969 2.253730 0.000000 9 N 7.614983 10.962715 13.054628 0.000000 10 C 3.213165 2.969873 4.411996 10.375849 0.000000 11 C 2.488391 4.469016 5.834483 10.047298 1.555552 12 C 3.592396 2.427823 3.601622 10.462440 1.547728 13 C 4.647827 3.293977 4.151096 11.798484 1.531824 14 C 2.992646 5.403296 6.895952 10.063482 2.546876 15 C 1.296412 4.946099 6.476982 8.869556 2.534520 16 C 5.515018 4.082970 4.243984 12.912442 2.561572 17 C 5.450017 3.618412 4.524850 12.160283 2.551368 18 C 1.380676 6.099516 7.854567 6.862603 4.405376 19 C 6.840357 4.972978 4.703185 14.202092 3.854631 20 C 6.787284 4.587314 4.959262 13.510424 3.842506 21 C 6.102771 2.198893 1.322927 12.521148 3.526197 22 C 2.315837 6.493845 7.949705 7.761667 4.760348 23 C 7.360944 5.157717 5.021958 14.446148 4.320736 24 C 2.460717 6.876619 8.793741 5.387720 5.527526 25 C 6.533291 1.321987 1.355548 12.115417 4.072722 26 C 3.739938 8.074375 9.904373 4.831552 6.815878 27 C 2.842283 6.701523 8.799446 4.832191 5.590239 28 C 4.878187 8.967300 10.885932 3.509130 7.921993 29 C 4.226581 7.749243 9.887748 3.508719 6.891372 30 C 5.071181 8.820924 10.877397 2.595980 7.953442 31 C 6.475104 9.980707 12.062948 1.158064 9.283671 32 H 3.328744 4.933560 5.913545 10.941455 2.140781 33 H 3.036773 2.721237 4.204779 9.492267 2.159784 34 H 3.998588 3.302576 3.914424 11.070290 2.200620 35 H 2.752492 5.337575 7.093756 9.273273 2.810081 36 H 4.032737 5.492436 6.787049 11.026157 2.769339 37 H 3.215030 6.409248 7.848701 10.085196 3.494375 38 H 3.798852 2.054860 4.152328 9.743724 1.936768 39 H 5.212544 3.575177 4.906217 11.446195 2.725263 40 H 7.583436 5.777000 5.185615 15.052845 4.715123 41 H 7.523153 5.201525 5.603437 13.908889 4.717988 42 H 6.402585 3.226334 2.155260 13.077028 3.916698 43 H 3.358764 7.324501 8.677464 7.724789 5.770805 44 H 7.266240 2.101917 2.151048 12.364462 4.910841 45 H 4.092568 8.464800 10.136945 5.635981 7.100519 46 H 2.470134 5.936662 8.096395 5.651318 4.807456 47 H 5.842890 9.923999 11.780506 3.489070 8.902927 48 H 4.861856 7.898122 10.099451 3.487735 7.226032 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839903 4.494284 17 C 3.548894 3.660675 1.395495 3.583532 4.888895 18 C 3.671031 4.426076 5.880674 4.269962 2.216375 19 C 4.441250 4.372684 2.449622 4.853316 5.829664 20 C 4.723400 4.816131 2.436818 4.643006 6.145140 21 C 4.797950 2.527898 3.431205 6.002865 5.394396 22 C 3.914093 4.506860 6.162547 4.777028 2.434704 23 C 5.056935 5.074038 2.788912 5.161388 6.512909 24 C 4.940221 5.573986 7.020014 5.312577 3.585403 25 C 5.598253 3.473945 4.010402 6.516037 6.180357 26 C 6.159376 6.719157 8.317389 6.569558 4.720264 27 C 5.225674 5.826567 7.025387 5.365117 4.128030 28 C 7.354588 7.858960 9.422860 7.643899 5.971500 29 C 6.589079 7.108384 8.299673 6.632208 5.513669 30 C 7.537819 8.027537 9.414137 7.669830 6.301561 31 C 8.921740 9.365574 10.722738 8.981845 7.721682 32 H 1.094982 2.806169 2.643846 2.158786 2.117140 33 H 2.859315 1.092719 3.455257 4.190202 2.642765 34 H 2.721736 1.089870 2.897502 4.203612 3.034244 35 H 2.160695 4.172803 3.509389 1.090494 2.738305 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722317 38 H 3.227618 2.450272 2.685505 3.766778 3.750382 39 H 3.735667 3.917088 2.133652 3.578354 4.908648 40 H 5.159246 5.044453 3.426079 5.644746 6.480123 41 H 5.604434 5.735430 3.423563 5.339635 6.999261 42 H 4.942144 2.860752 3.752317 6.229780 5.529374 43 H 4.948824 5.364556 7.159266 5.825708 3.494257 44 H 6.457687 4.457045 4.797597 7.243226 7.037840 45 H 6.334158 6.888883 8.583805 6.863595 4.839089 46 H 4.581572 5.217840 6.174408 4.623674 3.728507 47 H 8.291673 8.766784 10.410588 8.612623 6.866392 48 H 7.060889 7.545710 8.551021 6.972849 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634787 6.767557 0.000000 19 C 1.383907 2.789598 7.992103 0.000000 20 C 2.756229 1.392130 8.107006 2.428115 0.000000 21 C 3.402621 4.184875 6.871087 4.129576 4.804648 22 C 6.652768 7.247259 1.368387 8.008435 8.521725 23 C 2.362364 2.386021 8.617320 1.386672 1.385383 24 C 7.911414 7.745874 1.475047 9.258598 9.117027 25 C 4.534752 4.152864 7.385257 5.131172 4.785218 26 C 9.126272 9.106659 2.508024 10.487711 10.473744 27 C 8.100027 7.516491 2.484482 9.396019 8.888724 28 C 10.322357 10.101148 3.778898 11.675175 11.479557 29 C 9.423564 8.688065 3.763899 10.701181 10.047565 30 C 10.454806 9.913672 4.266649 11.771455 11.286285 31 C 11.808817 11.139383 5.704548 13.109999 12.500599 32 H 2.766073 3.847364 4.314957 3.986235 4.812354 33 H 4.123164 4.470967 3.661034 5.449162 5.722547 34 H 2.941935 4.209911 4.682410 4.229707 5.209674 35 H 4.550422 3.773939 4.072068 5.566388 4.932695 36 H 3.379801 2.959413 5.335494 4.154853 3.803473 37 H 4.573613 4.590055 4.289786 5.531350 5.540834 38 H 3.962456 2.850666 4.918422 5.012228 4.164725 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656959 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336178 4.693486 7.096412 3.998056 5.204720 43 H 7.568396 8.282364 2.213757 8.915579 9.545275 44 H 5.408982 4.672105 8.125680 5.877836 5.187703 45 H 9.249608 9.498257 2.735426 10.614458 10.840275 46 H 7.331526 6.551547 2.673655 8.582551 7.912740 47 H 11.258281 11.134488 4.655108 12.620061 12.511602 48 H 9.762799 8.771999 4.633949 10.984694 10.096529 21 22 23 24 25 21 C 0.000000 22 C 6.838799 0.000000 23 C 4.756415 8.826560 0.000000 24 C 7.935989 2.536607 9.768554 0.000000 25 C 2.091641 7.702869 5.217598 8.164014 0.000000 26 C 9.019659 3.022338 11.072350 1.401398 9.329285 27 C 8.102246 3.766834 9.714425 1.400883 7.982276 28 C 10.096262 4.404154 12.175172 2.421992 10.203778 29 C 9.283245 4.948127 10.949266 2.422092 8.983969 30 C 10.214411 5.202875 12.118760 2.791740 10.046021 31 C 11.476887 6.616593 13.395765 4.229655 11.165154 32 H 4.769650 4.230354 4.839225 5.697246 5.924820 33 H 3.245556 3.817822 6.101950 4.694196 3.888758 34 H 2.642638 4.446236 5.187797 5.973829 4.134747 35 H 6.321476 4.870493 5.692959 4.864233 6.511049 36 H 5.984264 5.798386 4.301777 6.375704 6.461956 37 H 6.875037 4.677480 5.930372 5.330642 7.535839 38 H 3.770729 5.622562 5.056354 5.623928 3.250714 39 H 4.679930 7.217276 3.372181 7.354273 4.237069 40 H 4.581970 8.525235 2.163095 9.987347 5.830088 41 H 5.641233 9.388977 2.141594 9.781052 5.299129 42 H 1.081186 6.863236 4.882282 8.275351 3.152559 43 H 7.558665 1.079931 9.797258 2.941660 8.489003 44 H 3.136003 8.552041 5.751040 8.775878 1.080514 45 H 9.163868 2.726649 11.317427 2.162043 9.695377 46 H 7.457121 4.031383 8.803728 2.146765 7.220787 47 H 10.970530 5.067832 13.169759 3.406303 11.140374 48 H 9.612645 5.890392 11.101027 3.406751 9.088466 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805412 6.152853 8.075669 7.531879 8.391884 33 H 5.793983 4.974081 6.893736 6.218487 7.075127 34 H 7.004490 6.441832 8.237054 7.763181 8.570225 35 H 6.184697 4.663336 7.125239 5.846748 6.979246 36 H 7.651410 6.350102 8.709226 7.585744 8.679466 37 H 6.461334 5.534569 7.555016 6.775350 7.690648 38 H 6.962715 5.268647 7.825776 6.358765 7.562034 39 H 8.745064 6.945768 9.631624 8.025413 9.311104 40 H 11.158253 10.231466 12.394079 11.563465 12.578627 41 H 11.162326 9.422290 12.094412 10.502067 11.793525 42 H 9.289271 8.602893 10.445454 9.838554 10.693866 43 H 2.915831 4.304332 4.246505 5.302460 5.276730 44 H 9.947878 8.450155 10.721574 9.342933 10.443905 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400829 3.328652 0.000000 34 H 9.948960 2.561718 1.782501 0.000000 35 H 8.227823 3.061642 4.270752 4.700125 0.000000 36 H 9.964085 2.502123 4.748387 4.521417 1.777446 37 H 9.003244 2.487972 4.909419 4.831385 1.774742 38 H 8.742604 4.038741 2.568724 3.507329 3.451259 39 H 10.468097 4.301951 4.513873 4.670638 3.444749 40 H 13.943665 4.520844 6.127501 4.696104 6.452375 41 H 12.943702 5.786639 6.577093 6.217057 5.483988 42 H 12.003019 4.678391 3.636193 2.534512 6.707328 43 H 6.618759 5.166376 4.632637 5.208073 5.933094 44 H 11.474958 6.864971 4.778418 5.186550 7.124944 45 H 4.587305 6.825599 5.997896 7.008176 6.640108 46 H 4.600528 5.593203 4.470947 5.942195 3.822968 47 H 2.674482 8.950904 7.788147 9.076926 8.139953 48 H 2.673190 8.068385 6.704406 8.303173 6.075080 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964534 4.801582 0.000000 39 H 3.097211 4.633682 2.389003 0.000000 40 H 4.973705 6.199891 5.988071 4.955817 0.000000 41 H 4.461145 6.230691 4.723857 2.501634 4.297755 42 H 6.204802 6.991372 4.582101 5.345895 4.213233 43 H 6.842571 5.654553 6.600921 8.272234 9.366275 44 H 7.148848 8.296950 3.767697 4.597793 6.605428 45 H 7.951033 6.661105 7.482480 9.248827 11.197192 46 H 5.534214 4.945369 4.347687 5.924007 9.469619 47 H 9.689430 8.460513 8.859908 10.691177 13.301847 48 H 7.841335 7.199079 6.451518 8.004089 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127489 0.000000 43 H 10.431394 7.514598 0.000000 44 H 5.501824 4.169017 9.341488 0.000000 45 H 11.600506 9.311762 2.266640 10.393278 0.000000 46 H 8.400484 8.025084 4.774354 7.657028 4.295509 47 H 13.147513 11.272938 4.702306 11.668681 2.461120 48 H 10.446421 10.258408 6.322359 9.332969 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5900758676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000002 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3139 599. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000001053 -0.000003260 -0.000001923 2 9 0.000000573 -0.000002396 -0.000000108 3 9 -0.000000318 0.000001288 0.000000721 4 8 -0.000000414 0.000001386 0.000000718 5 7 0.000000298 -0.000001332 0.000003412 6 7 -0.000000127 -0.000000269 -0.000001771 7 7 -0.000000268 0.000000371 0.000004231 8 7 -0.000000075 -0.000001253 0.000005383 9 7 -0.000000629 0.000002703 -0.000001152 10 6 -0.000000195 0.000000084 0.000000224 11 6 0.000000281 -0.000000546 -0.000001579 12 6 0.000000081 -0.000001483 0.000001446 13 6 0.000000016 0.000000349 0.000000457 14 6 -0.000000024 0.000001143 -0.000002674 15 6 0.000000491 -0.000000969 -0.000001735 16 6 0.000000088 -0.000000837 0.000000048 17 6 -0.000000363 0.000001890 0.000000794 18 6 0.000000206 -0.000001237 -0.000001714 19 6 0.000000221 -0.000000611 0.000000375 20 6 -0.000000530 0.000002266 0.000000817 21 6 0.000000019 -0.000001890 0.000003685 22 6 0.000000564 -0.000002707 -0.000001757 23 6 -0.000000301 0.000000950 0.000000645 24 6 0.000000257 -0.000000288 -0.000001669 25 6 -0.000000523 0.000000108 0.000005099 26 6 0.000000471 -0.000001157 -0.000001973 27 6 -0.000000218 0.000001338 -0.000001161 28 6 0.000000220 -0.000000390 -0.000001920 29 6 -0.000000474 0.000002170 -0.000001151 30 6 -0.000000287 0.000001217 -0.000001275 31 6 -0.000000065 0.000002190 -0.000001460 32 1 0.000000419 -0.000001462 -0.000001900 33 1 0.000000250 -0.000001444 0.000001553 34 1 0.000000533 -0.000002517 0.000001047 35 1 -0.000000306 0.000001969 -0.000002383 36 1 -0.000000156 0.000001483 -0.000002671 37 1 0.000000102 0.000000645 -0.000004014 38 1 -0.000000416 0.000001527 0.000001886 39 1 -0.000000708 0.000002921 0.000000837 40 1 0.000000309 -0.000001592 0.000000102 41 1 -0.000000812 0.000003490 0.000001028 42 1 0.000000549 -0.000003133 0.000003449 43 1 0.000000881 -0.000003738 -0.000002068 44 1 -0.000000610 0.000001042 0.000006263 45 1 0.000000666 -0.000002348 -0.000002504 46 1 -0.000000394 0.000001945 -0.000000799 47 1 0.000000335 -0.000000969 -0.000002278 48 1 -0.000000676 0.000003354 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000060 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= -1.68D-11 DEPred=-4.28D-11 R= 3.94D-01 Trust test= 3.94D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.52131666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981790D-03 Quartic linear search produced a step of -0.38100. Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11378 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 -0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 -0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00001 0.00000 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.30000 D8 3.02899 -0.00000 -0.00001 -0.00000 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00001 0.00000 -0.00001 -1.01977 D11 1.05771 -0.00000 -0.00001 0.00000 -0.00001 1.05770 D12 3.12697 -0.00000 -0.00001 0.00000 -0.00001 3.12696 D13 1.96671 -0.00000 -0.00003 -0.00000 -0.00003 1.96669 D14 -2.23900 -0.00000 -0.00003 -0.00000 -0.00003 -2.23903 D15 -0.16974 -0.00000 -0.00003 -0.00000 -0.00003 -0.16977 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00001 0.00000 0.00001 -3.01910 D19 0.12974 0.00000 0.00001 0.00000 0.00002 0.12976 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92972 0.00000 -0.00000 0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 -0.00000 0.00000 -0.00000 1.22382 D32 -3.00989 0.00000 -0.00000 0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 0.00000 -0.00000 1.20720 D36 1.16422 -0.00000 -0.00000 0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 -0.00000 0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 -0.00000 0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 -0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 -0.00000 -0.00000 0.00000 0.00000 -2.90139 D42 -2.94504 0.00000 -0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 0.00000 -0.00000 0.09974 D50 1.18182 0.00000 -0.00000 0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 -0.00000 0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 -0.00000 2.20572 D54 1.10590 0.00000 -0.00000 0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 -0.00000 0.00000 -0.00000 -0.99529 D56 -3.08751 0.00000 -0.00000 0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11856 -0.00000 -0.00000 0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05286 D62 -1.03935 0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 -0.00000 0.00000 -0.00000 -1.28327 D65 -2.25646 0.00000 -0.00000 0.00000 0.00000 -2.25646 D66 0.88158 -0.00000 -0.00000 -0.00000 -0.00000 0.88158 D67 -0.17301 -0.00000 -0.00000 0.00000 0.00000 -0.17301 D68 2.96503 -0.00000 -0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 -0.00001 -0.00000 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00001 -0.00000 -0.00001 0.18416 D91 0.19220 -0.00000 -0.00001 0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 0.00000 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.233470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758485 -1.549752 2.613163 2 9 0 -3.555813 -0.925790 1.739879 3 9 0 -6.938344 -0.987075 -1.492576 4 8 0 -0.783350 0.307728 -1.220953 5 7 0 -2.204902 2.004744 0.785071 6 7 0 1.569476 -1.036500 0.238551 7 7 0 -1.995514 2.742869 -0.324581 8 7 0 -3.831089 3.466062 0.764892 9 7 0 8.697612 0.778757 -1.731857 10 6 0 -1.506805 -0.179094 -0.116104 11 6 0 -0.867421 -1.537308 0.291554 12 6 0 -1.388684 0.834273 1.047768 13 6 0 -2.976215 -0.397394 -0.489823 14 6 0 -0.783721 -2.490935 -0.902940 15 6 0 0.499036 -1.348821 0.899834 16 6 0 -3.934697 -0.765135 0.452710 17 6 0 -3.419985 -0.236703 -1.803083 18 6 0 2.669537 -0.932273 1.066361 19 6 0 -5.270004 -0.969429 0.152013 20 6 0 -4.751622 -0.432628 -2.158586 21 6 0 -3.307967 2.438356 1.413196 22 6 0 2.416828 -1.173151 2.389464 23 6 0 -5.651471 -0.795733 -1.169793 24 6 0 3.974369 -0.574138 0.479065 25 6 0 -2.994513 3.608086 -0.292218 26 6 0 5.158477 -0.666098 1.222938 27 6 0 4.034985 -0.132628 -0.849042 28 6 0 6.375838 -0.316994 0.660357 29 6 0 5.247869 0.217486 -1.423055 30 6 0 6.421640 0.126948 -0.666863 31 6 0 7.682358 0.487978 -1.256651 32 1 0 -1.519055 -1.968845 1.058452 33 1 0 -0.344514 1.144798 1.133319 34 1 0 -1.720172 0.407367 1.994174 35 1 0 -0.125940 -2.073287 -1.665877 36 1 0 -1.773971 -2.651230 -1.335286 37 1 0 -0.383410 -3.454974 -0.582198 38 1 0 -1.027225 1.242341 -1.341092 39 1 0 -2.694789 0.040900 -2.558922 40 1 0 -5.980316 -1.250648 0.919201 41 1 0 -5.092943 -0.308906 -3.179138 42 1 0 -3.676169 1.985212 2.323169 43 1 0 3.096208 -1.142890 3.228378 44 1 0 -3.115937 4.364882 -1.053813 45 1 0 5.135634 -1.024022 2.246407 46 1 0 3.118272 -0.065545 -1.422785 47 1 0 7.289910 -0.391367 1.238462 48 1 0 5.291621 0.561323 -2.450361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445798 0.000000 3 F 8.741561 4.679107 0.000000 4 O 4.530776 4.239652 6.295574 0.000000 5 N 4.975744 3.365211 6.045175 2.987442 0.000000 6 N 2.561234 5.341801 8.682295 3.077806 4.877887 7 N 5.885698 4.489497 6.301450 2.864042 1.349073 8 N 7.045473 4.507188 5.880615 4.817403 2.186399 9 N 9.345100 12.849313 15.737171 9.506394 11.256233 10 C 3.802518 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114330 6.351534 2.387237 3.818187 12 C 3.569926 2.876332 6.369410 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826755 14 C 3.953127 4.137471 6.363069 2.816673 5.008021 15 C 1.744473 4.162503 7.821068 2.981008 4.309391 16 C 5.225815 1.351358 3.585428 3.726013 3.282512 17 C 6.219883 3.611907 3.610861 2.754474 3.633050 18 C 2.534955 6.261681 9.942965 4.323406 5.697838 19 C 6.537332 2.337022 2.342722 4.862739 4.317559 20 C 7.374201 4.107457 2.352176 4.144209 4.592568 21 C 5.820735 3.389045 5.775529 4.225164 1.341384 22 C 1.715217 6.012951 10.130355 5.046707 5.833822 23 C 7.481099 3.588159 1.340464 4.991878 4.852113 24 C 3.980968 7.643098 11.097080 5.128707 6.702810 25 C 7.009246 5.000050 6.173343 4.079725 2.086802 26 C 4.698244 8.733471 12.402021 6.498172 7.845028 27 C 4.972983 8.059270 11.025342 4.852688 6.795209 28 C 6.073532 10.008680 13.503761 7.428565 8.890170 29 C 6.290370 9.424227 12.245799 6.035279 7.975833 30 C 6.755829 10.317472 13.431755 7.228525 8.947148 31 C 8.189495 11.716417 14.696815 8.467702 10.209169 32 H 2.789257 2.387611 6.069622 3.304503 4.041601 33 H 3.266059 3.868810 7.410722 2.536900 2.078901 34 H 3.218261 2.282882 6.428936 3.350314 2.061191 35 H 4.400736 4.967892 6.900633 2.509856 5.192261 36 H 4.818386 3.950791 5.428158 3.122472 5.134171 37 H 3.891546 4.674715 7.063036 3.837433 5.915724 38 H 5.159523 4.537282 6.319381 0.973350 2.547302 39 H 6.419170 4.489492 4.494617 2.348395 3.908831 40 H 6.954884 2.580167 2.608440 5.832431 4.986915 41 H 8.326444 5.190380 2.590350 4.773606 5.422980 42 H 5.678576 2.971303 5.834054 4.872696 2.128557 43 H 2.451321 6.819981 11.090714 6.078800 6.631676 44 H 7.964971 5.999118 6.591415 4.682883 3.127576 45 H 4.423837 8.706748 12.639711 6.987883 8.074181 46 H 4.905134 7.435447 10.098991 3.924630 6.123472 47 H 6.774302 10.870452 14.500229 8.468469 9.802977 48 H 7.116546 9.901853 12.364745 6.203307 8.291522 6 7 8 9 10 6 N 0.000000 7 N 5.225887 0.000000 8 N 7.050972 2.253730 0.000000 9 N 7.614984 10.962714 13.054643 0.000000 10 C 3.213166 2.969876 4.411985 10.375850 0.000000 11 C 2.488390 4.469018 5.834474 10.047298 1.555552 12 C 3.592400 2.427822 3.601621 10.462445 1.547728 13 C 4.647827 3.293983 4.151073 11.798483 1.531824 14 C 2.992645 5.403299 6.895936 10.063482 2.546875 15 C 1.296411 4.946099 6.476982 8.869557 2.534520 16 C 5.515018 4.082977 4.243963 12.912442 2.561572 17 C 5.450016 3.618416 4.524817 12.160280 2.551367 18 C 1.380677 6.099515 7.854577 6.862604 4.405376 19 C 6.840357 4.972985 4.703156 14.202092 3.854631 20 C 6.787283 4.587318 4.959223 13.510420 3.842506 21 C 6.102775 2.198893 1.322927 12.521164 3.526186 22 C 2.315838 6.493844 7.949717 7.761667 4.760348 23 C 7.360943 5.157723 5.021921 14.446146 4.320736 24 C 2.460718 6.876618 8.793753 5.387720 5.527527 25 C 6.533292 1.321987 1.355548 12.115423 4.072717 26 C 3.739938 8.074370 9.904385 4.831552 6.815878 27 C 2.842283 6.701526 8.799458 4.832192 5.590241 28 C 4.878188 8.967296 10.885945 3.509130 7.921993 29 C 4.226581 7.749245 9.887762 3.508719 6.891373 30 C 5.071181 8.820923 10.877411 2.595980 7.953442 31 C 6.475105 9.980706 12.062964 1.158064 9.283672 32 H 3.328744 4.933563 5.913535 10.941455 2.140781 33 H 3.036779 2.721232 4.204785 9.492274 2.159784 34 H 3.998593 3.302576 3.914425 11.070296 2.200621 35 H 2.752491 5.337578 7.093741 9.273272 2.810081 36 H 4.032736 5.492440 6.787027 11.026157 2.769339 37 H 3.215029 6.409251 7.848687 10.085195 3.494375 38 H 3.798848 2.054862 4.152319 9.743719 1.936768 39 H 5.212543 3.575178 4.906185 11.446190 2.725264 40 H 7.583436 5.777008 5.185590 15.052846 4.715123 41 H 7.523152 5.201528 5.603394 13.908883 4.717988 42 H 6.402591 3.226334 2.155260 13.077050 3.916684 43 H 3.358764 7.324498 8.677480 7.724790 5.770806 44 H 7.266239 2.101917 2.151048 12.364464 4.910837 45 H 4.092569 8.464792 10.136955 5.635981 7.100518 46 H 2.470133 5.936670 8.096407 5.651319 4.807458 47 H 5.842891 9.923992 11.780519 3.489070 8.902926 48 H 4.861856 7.898127 10.099465 3.487736 7.226034 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059512 0.000000 15 C 1.507560 2.889857 3.861830 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839899 4.494285 17 C 3.548896 3.660673 1.395495 3.583533 4.888895 18 C 3.671031 4.426081 5.880673 4.269961 2.216375 19 C 4.441249 4.372684 2.449622 4.853313 5.829665 20 C 4.723402 4.816129 2.436818 4.643007 6.145141 21 C 4.797942 2.527897 3.431183 6.002851 5.394397 22 C 3.914093 4.506864 6.162548 4.777027 2.434704 23 C 5.056936 5.074037 2.788912 5.161387 6.512910 24 C 4.940221 5.573991 7.020014 5.312576 3.585403 25 C 5.598249 3.473944 4.010393 6.516030 6.180356 26 C 6.159377 6.719160 8.317389 6.569559 4.720264 27 C 5.225673 5.826574 7.025386 5.365113 4.128029 28 C 7.354589 7.858963 9.422859 7.643899 5.971500 29 C 6.589078 7.108391 8.299672 6.632205 5.513669 30 C 7.537819 8.027542 9.414136 7.669829 6.301561 31 C 8.921740 9.365579 10.722737 8.981845 7.721682 32 H 1.094982 2.806169 2.643848 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190204 2.642769 34 H 2.721738 1.089870 2.897503 4.203613 3.034248 35 H 2.160695 4.172805 3.509386 1.090494 2.738305 36 H 2.170084 4.239826 2.690720 1.092343 3.443631 37 H 2.162210 4.697341 4.009984 1.092015 2.722317 38 H 3.227618 2.450270 2.685507 3.766779 3.750379 39 H 3.735670 3.917086 2.133652 3.578358 4.908649 40 H 5.159245 5.044454 3.426079 5.644742 6.480125 41 H 5.604437 5.735427 3.423563 5.339637 6.999262 42 H 4.942133 2.860751 3.752289 6.229762 5.529376 43 H 4.948824 5.364559 7.159267 5.825707 3.494257 44 H 6.457684 4.457044 4.797591 7.243219 7.037838 45 H 6.334160 6.888884 8.583805 6.863598 4.839090 46 H 4.581571 5.217850 6.174408 4.623668 3.728506 47 H 8.291674 8.766786 10.410586 8.612624 6.866393 48 H 7.060888 7.545719 8.551020 6.972845 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634788 6.767556 0.000000 19 C 1.383907 2.789598 7.992104 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402600 4.184847 6.871098 4.129549 4.804615 22 C 6.652771 7.247260 1.368387 8.008437 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911415 7.745872 1.475047 9.258598 9.117025 25 C 4.534747 4.152847 7.385260 5.131164 4.785199 26 C 9.126273 9.106657 2.508024 10.487712 10.473742 27 C 8.100028 7.516489 2.484482 9.396018 8.888721 28 C 10.322358 10.101145 3.778898 11.675175 11.479555 29 C 9.423564 8.688061 3.763899 10.701180 10.047561 30 C 10.454806 9.913669 4.266649 11.771455 11.286282 31 C 11.808818 11.139380 5.704549 13.109998 12.500595 32 H 2.766074 3.847368 4.314957 3.986236 4.812358 33 H 4.123165 4.470965 3.661040 5.449162 5.722545 34 H 2.941937 4.209911 4.682416 4.229708 5.209673 35 H 4.550418 3.773938 4.072067 5.566383 4.932693 36 H 3.379795 2.959415 5.335494 4.154847 3.803475 37 H 4.573610 4.590057 4.289785 5.531347 5.540835 38 H 3.962459 2.850668 4.918417 5.012231 4.164727 39 H 3.355144 1.083636 6.547194 3.873198 2.148269 40 H 2.153577 3.872235 8.656961 1.082684 3.413447 41 H 3.839271 2.167378 8.869552 3.400619 1.083205 42 H 3.336145 4.693452 7.096427 3.998016 5.204679 43 H 7.568399 8.282364 2.213758 8.915583 9.545276 44 H 5.408979 4.672091 8.125682 5.877831 5.187687 45 H 9.249609 9.498256 2.735426 10.614460 10.840274 46 H 7.331527 6.551545 2.673655 8.582551 7.912736 47 H 11.258281 11.134485 4.655109 12.620061 12.511599 48 H 9.762799 8.771995 4.633949 10.984692 10.096524 21 22 23 24 25 21 C 0.000000 22 C 6.838812 0.000000 23 C 4.756383 8.826562 0.000000 24 C 7.936002 2.536607 9.768553 0.000000 25 C 2.091640 7.702873 5.217584 8.164018 0.000000 26 C 9.019673 3.022338 11.072350 1.401398 9.329287 27 C 8.102260 3.766834 9.714423 1.400883 7.982283 28 C 10.096276 4.404154 12.175171 2.421992 10.203781 29 C 9.283260 4.948128 10.949264 2.422092 8.983976 30 C 10.214426 5.202876 12.118758 2.791740 10.046026 31 C 11.476903 6.616594 13.395763 4.229656 11.165160 32 H 4.769641 4.230354 4.839228 5.697246 5.924817 33 H 3.245563 3.817826 6.101949 4.694202 3.888759 34 H 2.642640 4.446241 5.187798 5.973835 4.134748 35 H 6.321464 4.870493 5.692956 4.864232 6.511041 36 H 5.984245 5.798386 4.301774 6.375703 6.461946 37 H 6.875025 4.677480 5.930371 5.330640 7.535832 38 H 3.770721 5.622557 5.056357 5.623923 3.250708 39 H 4.679904 7.217276 3.372181 7.354271 4.237050 40 H 4.581947 8.525239 2.163095 9.987349 5.830082 41 H 5.641199 9.388978 2.141594 9.781050 5.299107 42 H 1.081186 6.863255 4.882238 8.275369 3.152559 43 H 7.558682 1.079931 9.797261 2.941661 8.489008 44 H 3.136003 8.552043 5.751028 8.775880 1.080514 45 H 9.163880 2.726648 11.317428 2.162044 9.695377 46 H 7.457135 4.031384 8.803726 2.146765 7.220796 47 H 10.970544 5.067832 13.169758 3.406303 11.140375 48 H 9.612660 5.890393 11.101023 3.406751 9.088474 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152852 8.075669 7.531878 8.391884 33 H 5.793986 4.974091 6.893740 6.218497 7.075134 34 H 7.004494 6.441839 8.237059 7.763189 8.570231 35 H 6.184698 4.663332 7.125240 5.846745 6.979245 36 H 7.651411 6.350099 8.709227 7.585741 8.679465 37 H 6.461335 5.534564 7.555017 6.775345 7.690646 38 H 6.962707 5.268645 7.825769 6.358762 7.562029 39 H 8.745061 6.945765 9.631621 8.025409 9.311100 40 H 11.158255 10.231466 12.394081 11.563465 12.578628 41 H 11.162323 9.422286 12.094408 10.502062 11.793520 42 H 9.289291 8.602910 10.445475 9.838573 10.693886 43 H 2.915831 4.304333 4.246505 5.302461 5.276731 44 H 9.947878 8.450160 10.721573 9.342937 10.443907 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400836 3.328652 0.000000 34 H 9.948966 2.561719 1.782501 0.000000 35 H 8.227823 3.061641 4.270754 4.700126 0.000000 36 H 9.964084 2.502122 4.748388 4.521417 1.777446 37 H 9.003242 2.487972 4.909421 4.831387 1.774742 38 H 8.742599 4.038741 2.568719 3.507328 3.451260 39 H 10.468093 4.301956 4.513870 4.670637 3.444751 40 H 13.943666 4.520845 6.127501 4.696106 6.452370 41 H 12.943697 5.786644 6.577090 6.217056 5.483988 42 H 12.003040 4.678378 3.636202 2.534514 6.707312 43 H 6.618760 5.166376 4.632640 5.208078 5.933094 44 H 11.474960 6.864969 4.778418 5.186551 7.124937 45 H 4.587305 6.825600 5.997897 7.008179 6.640111 46 H 4.600529 5.593201 4.470960 5.942205 3.822962 47 H 2.674482 8.950905 7.788150 9.076929 8.139955 48 H 2.673190 8.068385 6.704418 8.303182 6.075076 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964538 4.801582 0.000000 39 H 3.097217 4.633687 2.389004 0.000000 40 H 4.973698 6.199888 5.988074 4.955817 0.000000 41 H 4.461148 6.230694 4.723859 2.501634 4.297755 42 H 6.204776 6.991355 4.582092 5.345865 4.213195 43 H 6.842570 5.654552 6.600915 8.272234 9.366280 44 H 7.148840 8.296944 3.767692 4.597775 6.605425 45 H 7.951036 6.661109 7.482472 9.248825 11.197195 46 H 5.534209 4.945361 4.347688 5.924004 9.469619 47 H 9.689432 8.460515 8.859900 10.691173 13.301849 48 H 7.841331 7.199072 6.451517 8.004084 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127447 0.000000 43 H 10.431394 7.514621 0.000000 44 H 5.501804 4.169017 9.341491 0.000000 45 H 11.600505 9.311781 2.266639 10.393275 0.000000 46 H 8.400479 8.025099 4.774356 7.657035 4.295509 47 H 13.147510 11.272959 4.702306 11.668679 2.461120 48 H 10.446414 10.258426 6.322361 9.332975 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905647580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3417 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 4.21D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000787 -0.000003096 -0.000002002 2 9 0.000000528 -0.000002408 -0.000000096 3 9 -0.000000323 0.000001268 0.000000714 4 8 -0.000000345 0.000001409 0.000000686 5 7 0.000000016 -0.000001127 0.000003108 6 7 0.000000117 -0.000000164 -0.000001580 7 7 -0.000000472 0.000000059 0.000003887 8 7 -0.000000015 -0.000001143 0.000005446 9 7 -0.000000475 0.000002760 -0.000001232 10 6 -0.000000023 0.000000032 0.000000279 11 6 0.000000205 -0.000000455 -0.000001536 12 6 0.000000198 -0.000001436 0.000001476 13 6 -0.000000093 0.000000357 0.000000400 14 6 -0.000000049 0.000001030 -0.000002734 15 6 0.000000313 -0.000001155 -0.000001661 16 6 0.000000194 -0.000000855 0.000000188 17 6 -0.000000450 0.000001909 0.000000719 18 6 0.000000378 -0.000001109 -0.000001722 19 6 0.000000099 -0.000000604 0.000000312 20 6 -0.000000515 0.000002250 0.000000814 21 6 0.000000239 -0.000002007 0.000003985 22 6 0.000000703 -0.000002799 -0.000001964 23 6 -0.000000256 0.000000996 0.000000605 24 6 0.000000153 -0.000000303 -0.000001629 25 6 -0.000000258 0.000000141 0.000005269 26 6 0.000000406 -0.000001136 -0.000002048 27 6 -0.000000186 0.000001337 -0.000001140 28 6 0.000000216 -0.000000310 -0.000002093 29 6 -0.000000263 0.000002115 -0.000000940 30 6 -0.000000119 0.000001300 -0.000001457 31 6 -0.000000597 0.000002025 -0.000001206 32 1 0.000000428 -0.000001428 -0.000001906 33 1 0.000000209 -0.000001436 0.000001606 34 1 0.000000491 -0.000002584 0.000001050 35 1 -0.000000285 0.000001997 -0.000002395 36 1 -0.000000149 0.000001475 -0.000002671 37 1 0.000000105 0.000000655 -0.000004015 38 1 -0.000000455 0.000001526 0.000001885 39 1 -0.000000678 0.000002894 0.000000860 40 1 0.000000327 -0.000001591 0.000000142 41 1 -0.000000808 0.000003469 0.000001058 42 1 0.000000490 -0.000003101 0.000003507 43 1 0.000000932 -0.000003735 -0.000002093 44 1 -0.000000615 0.000001040 0.000006247 45 1 0.000000660 -0.000002394 -0.000002482 46 1 -0.000000387 0.000001960 -0.000000793 47 1 0.000000328 -0.000001001 -0.000002276 48 1 -0.000000705 0.000003372 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000064 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -2.73D-11 DEPred=-1.23D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-8.82605996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82201 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02898 0.00000 0.00000 0.00002 0.00002 3.02900 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00002 0.00002 -1.01975 D11 1.05770 0.00000 0.00000 0.00002 0.00002 1.05772 D12 3.12696 0.00000 0.00000 0.00002 0.00002 3.12698 D13 1.96669 0.00000 0.00000 0.00006 0.00006 1.96674 D14 -2.23903 0.00000 0.00000 0.00006 0.00006 -2.23898 D15 -0.16977 0.00000 0.00000 0.00006 0.00006 -0.16972 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00003 -0.00003 -3.01913 D19 0.12976 -0.00000 0.00000 -0.00003 -0.00003 0.12973 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20720 0.00000 0.00000 0.00001 0.00001 1.20721 D36 1.16422 -0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91595 -0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04299 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00000 0.00001 0.00001 -1.28326 D65 -2.25646 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88158 0.00000 0.00000 0.00001 0.00001 0.88159 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96503 0.00000 0.00000 0.00001 0.00001 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18418 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.182665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758474 -1.549766 2.613153 2 9 0 -3.555809 -0.925768 1.739883 3 9 0 -6.938355 -0.987084 -1.492556 4 8 0 -0.783357 0.307710 -1.220977 5 7 0 -2.204887 2.004742 0.785053 6 7 0 1.569472 -1.036506 0.238545 7 7 0 -1.995524 2.742848 -0.324615 8 7 0 -3.831032 3.466106 0.764928 9 7 0 8.697606 0.778789 -1.731830 10 6 0 -1.506807 -0.179103 -0.116120 11 6 0 -0.867426 -1.537318 0.291540 12 6 0 -1.388672 0.834268 1.047746 13 6 0 -2.976220 -0.397400 -0.489829 14 6 0 -0.783724 -2.490947 -0.902952 15 6 0 0.499030 -1.348832 0.899824 16 6 0 -3.934699 -0.765127 0.452714 17 6 0 -3.419996 -0.236726 -1.803089 18 6 0 2.669529 -0.932278 1.066359 19 6 0 -5.270008 -0.969421 0.152026 20 6 0 -4.751635 -0.432653 -2.158583 21 6 0 -3.307911 2.438393 1.413222 22 6 0 2.416817 -1.173162 2.389460 23 6 0 -5.651481 -0.795741 -1.169781 24 6 0 3.974361 -0.574136 0.479068 25 6 0 -2.994498 3.608094 -0.292220 26 6 0 5.158469 -0.666106 1.222942 27 6 0 4.034979 -0.132608 -0.849032 28 6 0 6.375830 -0.316995 0.660367 29 6 0 5.247864 0.217513 -1.423039 30 6 0 6.421634 0.126965 -0.666847 31 6 0 7.682352 0.488004 -1.256629 32 1 0 -1.519063 -1.968853 1.058438 33 1 0 -0.344500 1.144787 1.133288 34 1 0 -1.720154 0.407366 1.994156 35 1 0 -0.125938 -2.073302 -1.665886 36 1 0 -1.773973 -2.651239 -1.335303 37 1 0 -0.383418 -3.454987 -0.582207 38 1 0 -1.027238 1.242321 -1.341123 39 1 0 -2.694802 0.040864 -2.558934 40 1 0 -5.980317 -1.250628 0.919220 41 1 0 -5.092960 -0.308943 -3.179136 42 1 0 -3.676088 1.985270 2.323217 43 1 0 3.096195 -1.142900 3.228376 44 1 0 -3.115933 4.364884 -1.053819 45 1 0 5.135624 -1.024046 2.246405 46 1 0 3.118267 -0.065518 -1.422775 47 1 0 7.289901 -0.391376 1.238472 48 1 0 5.291617 0.561364 -2.450340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445786 0.000000 3 F 8.741547 4.679107 0.000000 4 O 4.530786 4.239652 6.295574 0.000000 5 N 4.975740 3.365202 6.045185 2.987444 0.000000 6 N 2.561234 5.341795 8.682297 3.077811 4.877873 7 N 5.885705 4.489475 6.301433 2.864037 1.349073 8 N 7.045458 4.507200 5.880697 4.817428 2.186399 9 N 9.345099 12.849299 15.737181 9.506395 11.256199 10 C 3.802519 2.863680 5.661195 1.407507 2.463455 11 C 2.834359 3.114337 6.351531 2.387238 3.818186 12 C 3.569924 2.876328 6.369415 2.406403 1.450939 13 C 4.990429 2.363622 4.129371 2.416693 2.826759 14 C 3.953125 4.137489 6.363075 2.816669 5.008023 15 C 1.744472 4.162499 7.821064 2.981014 4.309385 16 C 5.225804 1.351358 3.585428 3.726013 3.282510 17 C 6.219878 3.611907 3.610861 2.754475 3.633064 18 C 2.534955 6.261670 9.942963 4.323414 5.697820 19 C 6.537319 2.337022 2.342722 4.862739 4.317561 20 C 7.374192 4.107457 2.352176 4.144209 4.592583 21 C 5.820716 3.389062 5.775602 4.225185 1.341384 22 C 1.715217 6.012937 10.130347 5.046717 5.833810 23 C 7.481087 3.588159 1.340464 4.991878 4.852122 24 C 3.980968 7.643086 11.097081 5.128712 6.702787 25 C 7.009245 5.000042 6.173369 4.079739 2.086802 26 C 4.698244 8.733458 12.402020 6.498180 7.845010 27 C 4.972982 8.059258 11.025349 4.852688 6.795177 28 C 6.073532 10.008667 13.503764 7.428572 8.890147 29 C 6.290370 9.424215 12.245809 6.035279 7.975798 30 C 6.755828 10.317459 13.431762 7.228529 8.947118 31 C 8.189494 11.716403 14.696824 8.467704 10.209136 32 H 2.789255 2.387620 6.069611 3.304502 4.041603 33 H 3.266063 3.868807 7.410726 2.536899 2.078902 34 H 3.218248 2.282878 6.428941 3.350313 2.061190 35 H 4.400734 4.967908 6.900648 2.509853 5.192262 36 H 4.818385 3.950816 5.428166 3.122462 5.134175 37 H 3.891543 4.674732 7.063037 3.837430 5.915724 38 H 5.159537 4.537277 6.319374 0.973350 2.547306 39 H 6.419167 4.489492 4.494618 2.348395 3.908847 40 H 6.954868 2.580166 2.608440 5.832431 4.986914 41 H 8.326436 5.190380 2.590350 4.773607 5.422997 42 H 5.678546 2.971345 5.834158 4.872721 2.128557 43 H 2.451322 6.819965 11.090703 6.078811 6.631662 44 H 7.964973 5.999105 6.591431 4.682895 3.127575 45 H 4.423837 8.706735 12.639707 6.987894 8.074169 46 H 4.905134 7.435438 10.099001 3.924627 6.123435 47 H 6.774302 10.870438 14.500230 8.468477 9.802957 48 H 7.116545 9.901842 12.364759 6.203304 8.291482 6 7 8 9 10 6 N 0.000000 7 N 5.225883 0.000000 8 N 7.050960 2.253729 0.000000 9 N 7.614984 10.962701 13.054588 0.000000 10 C 3.213163 2.969868 4.412009 10.375844 0.000000 11 C 2.488391 4.469013 5.834493 10.047299 1.555552 12 C 3.592383 2.427823 3.601622 10.462415 1.547728 13 C 4.647827 3.293967 4.151120 11.798483 1.531824 14 C 2.992649 5.403290 6.895970 10.063491 2.546876 15 C 1.296412 4.946099 6.476980 8.869556 2.534520 16 C 5.515016 4.082955 4.244002 12.912437 2.561572 17 C 5.450019 3.618407 4.524890 12.160290 2.551367 18 C 1.380676 6.099515 7.854550 6.862603 4.405374 19 C 6.840355 4.972963 4.703211 14.202091 3.854631 20 C 6.787286 4.587307 4.959309 13.510433 3.842506 21 C 6.102757 2.198893 1.322927 12.521105 3.526209 22 C 2.315838 6.493850 7.949687 7.761666 4.760347 23 C 7.360944 5.157706 5.021998 14.446153 4.320736 24 C 2.460718 6.876614 8.793716 5.387719 5.527523 25 C 6.533287 1.321987 1.355548 12.115393 4.072726 26 C 3.739937 8.074374 9.904347 4.831552 6.815875 27 C 2.842284 6.701509 8.799417 4.832191 5.590234 28 C 4.878188 8.967296 10.885901 3.509130 7.921990 29 C 4.226582 7.749227 9.887715 3.508718 6.891366 30 C 5.071181 8.820914 10.877362 2.595980 7.953437 31 C 6.475105 9.980695 12.062910 1.158064 9.283665 32 H 3.328745 4.933556 5.913555 10.941456 2.140781 33 H 3.036756 2.721243 4.204774 9.492235 2.159783 34 H 3.998571 3.302575 3.914422 11.070260 2.200620 35 H 2.752494 5.337571 7.093774 9.273280 2.810082 36 H 4.032739 5.492426 6.787073 11.026165 2.769339 37 H 3.215037 6.409243 7.848717 10.085212 3.494375 38 H 3.798856 2.054859 4.152341 9.743722 1.936767 39 H 5.212547 3.575177 4.906257 11.446205 2.725263 40 H 7.583434 5.776984 5.185635 15.052841 4.715123 41 H 7.523156 5.201521 5.603489 13.908902 4.717988 42 H 6.402568 3.226334 2.155261 13.076976 3.916715 43 H 3.358764 7.324506 8.677442 7.724787 5.770805 44 H 7.266239 2.101917 2.151048 12.364444 4.910844 45 H 4.092567 8.464805 10.136921 5.635981 7.100518 46 H 2.470136 5.936643 8.096368 5.651318 4.807449 47 H 5.842890 9.923998 11.780474 3.489070 8.902924 48 H 4.861857 7.898101 10.099416 3.487735 7.226025 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059518 0.000000 15 C 1.507560 2.889849 3.861828 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839912 4.494282 17 C 3.548891 3.660678 1.395495 3.583530 4.888894 18 C 3.671031 4.426063 5.880672 4.269965 2.216375 19 C 4.441250 4.372685 2.449622 4.853325 5.829661 20 C 4.723396 4.816135 2.436818 4.643006 6.145138 21 C 4.797960 2.527898 3.431231 6.002881 5.394391 22 C 3.914093 4.506852 6.162544 4.777029 2.434704 23 C 5.056934 5.074041 2.788912 5.161393 6.512907 24 C 4.940221 5.573968 7.020013 5.312582 3.585403 25 C 5.598257 3.473946 4.010408 6.516044 6.180358 26 C 6.159376 6.719142 8.317388 6.569561 4.720264 27 C 5.225675 5.826543 7.025386 5.365125 4.128030 28 C 7.354589 7.858942 9.422858 7.643903 5.971500 29 C 6.589080 7.108360 8.299672 6.632217 5.513670 30 C 7.537820 8.027515 9.414136 7.669837 6.301562 31 C 8.921740 9.365550 10.722737 8.981853 7.721682 32 H 1.094982 2.806172 2.643842 2.158786 2.117140 33 H 2.859314 1.092719 3.455257 4.190197 2.642760 34 H 2.721735 1.089870 2.897504 4.203612 3.034233 35 H 2.160695 4.172800 3.509397 1.090494 2.738304 36 H 2.170084 4.239827 2.690727 1.092343 3.443631 37 H 2.162210 4.697339 4.009987 1.092015 2.722318 38 H 3.227619 2.450273 2.685502 3.766774 3.750388 39 H 3.735661 3.917092 2.133652 3.578346 4.908648 40 H 5.159247 5.044453 3.426078 5.644757 6.480120 41 H 5.604430 5.735434 3.423563 5.339631 6.999259 42 H 4.942157 2.860752 3.752353 6.229804 5.529366 43 H 4.948824 5.364548 7.159262 5.825708 3.494257 44 H 6.457690 4.457046 4.797599 7.243230 7.037842 45 H 6.334158 6.888872 8.583803 6.863596 4.839088 46 H 4.581574 5.217815 6.174408 4.623685 3.728508 47 H 8.291673 8.766768 10.410586 8.612626 6.866392 48 H 7.060890 7.545683 8.551021 6.972860 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634782 6.767558 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756229 1.392130 8.107007 2.428115 0.000000 21 C 3.402643 4.184911 6.871065 4.129605 4.804690 22 C 6.652761 7.247259 1.368387 8.008426 8.521722 23 C 2.362364 2.386021 8.617318 1.386672 1.385383 24 C 7.911410 7.745877 1.475047 9.258594 9.117030 25 C 4.534751 4.152881 7.385250 5.131173 4.785236 26 C 9.126267 9.106661 2.508024 10.487706 10.473746 27 C 8.100023 7.516496 2.484482 9.396017 8.888730 28 C 10.322352 10.101152 3.778898 11.675171 11.479562 29 C 9.423560 8.688071 3.763899 10.701181 10.047573 30 C 10.454801 9.913678 4.266649 11.771453 11.286292 31 C 11.808813 11.139389 5.704548 13.109997 12.500606 32 H 2.766072 3.847356 4.314957 3.986231 4.812345 33 H 4.123164 4.470969 3.661017 5.449163 5.722549 34 H 2.941937 4.209915 4.682390 4.229710 5.209678 35 H 4.550433 3.773944 4.072069 5.566400 4.932702 36 H 3.379816 2.959406 5.335496 4.154866 3.803470 37 H 4.573621 4.590051 4.289792 5.531356 5.540829 38 H 3.962452 2.850664 4.918429 5.012224 4.164722 39 H 3.355143 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336217 4.693532 7.096382 3.998106 5.204775 43 H 7.568387 8.282363 2.213757 8.915569 9.545272 44 H 5.408977 4.672117 8.125679 5.877831 5.187715 45 H 9.249602 9.498259 2.735426 10.614452 10.840275 46 H 7.331524 6.551553 2.673655 8.582552 7.912747 47 H 11.258275 11.134492 4.655108 12.620056 12.511606 48 H 9.762796 8.772005 4.633949 10.984695 10.096539 21 22 23 24 25 21 C 0.000000 22 C 6.838777 0.000000 23 C 4.756453 8.826554 0.000000 24 C 7.935960 2.536606 9.768554 0.000000 25 C 2.091641 7.702866 5.217608 8.164002 0.000000 26 C 9.019629 3.022338 11.072350 1.401398 9.329275 27 C 8.102214 3.766833 9.714428 1.400883 7.982258 28 C 10.096227 4.404154 12.175173 2.421992 10.203764 29 C 9.283209 4.948126 10.949271 2.422092 8.983948 30 C 10.214374 5.202875 12.118763 2.791740 10.046002 31 C 11.476846 6.616592 13.395769 4.229655 11.165132 32 H 4.769661 4.230353 4.839218 5.697246 5.924823 33 H 3.245549 3.817816 6.101952 4.694173 3.888759 34 H 2.642636 4.446219 5.187802 5.973805 4.134746 35 H 6.321492 4.870492 5.692969 4.864236 6.511057 36 H 5.984288 5.798387 4.301783 6.375708 6.461962 37 H 6.875051 4.677483 5.930373 5.330652 7.535845 38 H 3.770739 5.622572 5.056350 5.623932 3.250722 39 H 4.679966 7.217278 3.372181 7.354279 4.237092 40 H 4.581994 8.525225 2.163095 9.987341 5.830084 41 H 5.641277 9.388976 2.141594 9.781058 5.299152 42 H 1.081186 6.863204 4.882338 8.275313 3.152559 43 H 7.558639 1.079931 9.797251 2.941660 8.488998 44 H 3.136003 8.552043 5.751043 8.775872 1.080514 45 H 9.163840 2.726649 11.317424 2.162043 9.695371 46 H 7.457092 4.031383 8.803733 2.146765 7.220767 47 H 10.970495 5.067831 13.169759 3.406303 11.140361 48 H 9.612607 5.890392 11.101033 3.406751 9.088440 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722180 2.455584 2.455115 1.437915 32 H 6.805412 6.152854 8.075669 7.531880 8.391885 33 H 5.793965 4.974049 6.893714 6.218454 7.075098 34 H 7.004467 6.441805 8.237030 7.763153 8.570197 35 H 6.184698 4.663344 7.125241 5.846757 6.979252 36 H 7.651413 6.350109 8.709230 7.585752 8.679472 37 H 6.461341 5.534584 7.555026 6.775367 7.690662 38 H 6.962721 5.268645 7.825781 6.358761 7.562034 39 H 8.745070 6.945776 9.631632 8.025422 9.311112 40 H 11.158246 10.231463 12.394073 11.563462 12.578623 41 H 11.162331 9.422300 12.094420 10.502079 11.793536 42 H 9.289229 8.602855 10.445408 9.838511 10.693819 43 H 2.915831 4.304331 4.246504 5.302459 5.276729 44 H 9.947875 8.450143 10.721566 9.342917 10.443892 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400798 3.328656 0.000000 34 H 9.948931 2.561722 1.782501 0.000000 35 H 8.227830 3.061641 4.270743 4.700122 0.000000 36 H 9.964092 2.502124 4.748383 4.521421 1.777446 37 H 9.003258 2.487971 4.909415 4.831385 1.774742 38 H 8.742602 4.038741 2.568726 3.507331 3.451257 39 H 10.468107 4.301942 4.513875 4.670641 3.444749 40 H 13.943661 4.520842 6.127501 4.696106 6.452388 41 H 12.943715 5.786629 6.577097 6.217062 5.483994 42 H 12.002969 4.678409 3.636182 2.534510 6.707348 43 H 6.618758 5.166375 4.632633 5.208056 5.933093 44 H 11.474942 6.864973 4.778421 5.186550 7.124952 45 H 4.587305 6.825598 5.997885 7.008157 6.640106 46 H 4.600528 5.593204 4.470911 5.942168 3.822980 47 H 2.674482 8.950905 7.788128 9.076902 8.139954 48 H 2.673190 8.068387 6.704370 8.303143 6.075092 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964525 4.801580 0.000000 39 H 3.097195 4.633673 2.389003 0.000000 40 H 4.973722 6.199900 5.988066 4.955817 0.000000 41 H 4.461136 6.230683 4.723855 2.501635 4.297755 42 H 6.204838 6.991392 4.582113 5.345936 4.213278 43 H 6.842572 5.654555 6.600932 8.272237 9.366262 44 H 7.148850 8.296954 3.767703 4.597812 6.605418 45 H 7.951033 6.661107 7.482490 9.248832 11.197183 46 H 5.534223 4.945388 4.347680 5.924014 9.469618 47 H 9.689433 8.460521 8.859914 10.691184 13.301839 48 H 7.841345 7.199098 6.451510 8.004098 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127546 0.000000 43 H 10.431392 7.514558 0.000000 44 H 5.501842 4.169017 9.341489 0.000000 45 H 11.600509 9.311721 2.266642 10.393279 0.000000 46 H 8.400494 8.025051 4.774353 7.657012 4.295509 47 H 13.147520 11.272889 4.702306 11.668675 2.461120 48 H 10.446435 10.258366 6.322358 9.332948 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off 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 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5899342313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000002 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2631 2174. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000001022 -0.000003233 -0.000001950 2 9 0.000000602 -0.000002411 -0.000000079 3 9 -0.000000321 0.000001284 0.000000722 4 8 -0.000000381 0.000001396 0.000000693 5 7 0.000000254 -0.000001239 0.000003461 6 7 -0.000000118 -0.000000209 -0.000001714 7 7 -0.000000207 0.000000449 0.000004269 8 7 -0.000000133 -0.000001356 0.000005408 9 7 -0.000000677 0.000002691 -0.000001130 10 6 -0.000000250 0.000000110 0.000000207 11 6 0.000000290 -0.000000518 -0.000001583 12 6 0.000000100 -0.000001508 0.000001447 13 6 0.000000071 0.000000336 0.000000454 14 6 -0.000000022 0.000001158 -0.000002658 15 6 0.000000511 -0.000001032 -0.000001699 16 6 0.000000071 -0.000000840 0.000000040 17 6 -0.000000346 0.000001883 0.000000794 18 6 0.000000258 -0.000001234 -0.000001733 19 6 0.000000211 -0.000000618 0.000000402 20 6 -0.000000558 0.000002263 0.000000786 21 6 0.000000009 -0.000001919 0.000003644 22 6 0.000000539 -0.000002723 -0.000001815 23 6 -0.000000292 0.000000975 0.000000640 24 6 0.000000298 -0.000000285 -0.000001637 25 6 -0.000000449 0.000000089 0.000005027 26 6 0.000000456 -0.000001150 -0.000001998 27 6 -0.000000201 0.000001345 -0.000001172 28 6 0.000000158 -0.000000421 -0.000001888 29 6 -0.000000502 0.000002165 -0.000001157 30 6 -0.000000386 0.000001203 -0.000001275 31 6 0.000000078 0.000002227 -0.000001523 32 1 0.000000403 -0.000001460 -0.000001874 33 1 0.000000240 -0.000001448 0.000001545 34 1 0.000000540 -0.000002521 0.000001074 35 1 -0.000000309 0.000001962 -0.000002383 36 1 -0.000000169 0.000001482 -0.000002677 37 1 0.000000094 0.000000635 -0.000004011 38 1 -0.000000428 0.000001504 0.000001898 39 1 -0.000000726 0.000002928 0.000000820 40 1 0.000000304 -0.000001591 0.000000100 41 1 -0.000000806 0.000003493 0.000001036 42 1 0.000000536 -0.000003136 0.000003438 43 1 0.000000894 -0.000003748 -0.000002063 44 1 -0.000000618 0.000001050 0.000006261 45 1 0.000000666 -0.000002352 -0.000002492 46 1 -0.000000388 0.000001942 -0.000000800 47 1 0.000000355 -0.000000971 -0.000002261 48 1 -0.000000676 0.000003355 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000079 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 2.23D-11 DEPred=-3.18D-11 R=-7.00D-01 Trust test=-7.00D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-9.71256328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981800D-03 Quartic linear search produced a step of -0.70628. Iteration 1 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00001 0.00000 0.00001 -2.90086 D6 -0.82201 0.00000 0.00001 0.00000 0.00001 -0.82199 D7 1.29999 -0.00000 0.00001 0.00000 0.00001 1.30000 D8 3.02900 -0.00000 -0.00002 -0.00000 -0.00002 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00002 -0.00000 -0.00002 -1.01976 D11 1.05772 -0.00000 -0.00002 -0.00000 -0.00002 1.05770 D12 3.12698 -0.00000 -0.00002 -0.00000 -0.00002 3.12696 D13 1.96674 -0.00000 -0.00004 -0.00001 -0.00005 1.96670 D14 -2.23898 -0.00000 -0.00004 -0.00001 -0.00005 -2.23902 D15 -0.16972 -0.00000 -0.00004 -0.00001 -0.00005 -0.16976 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 0.00000 3.12909 D18 -3.01913 0.00000 0.00002 0.00000 0.00002 -3.01910 D19 0.12973 0.00000 0.00002 0.00001 0.00003 0.12976 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 -0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13236 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00001 0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 -0.00001 0.00000 -0.00000 1.22382 D32 -3.00988 0.00000 -0.00001 0.00000 -0.00000 -3.00989 D33 -2.99580 -0.00000 -0.00001 0.00000 -0.00000 -2.99581 D34 -0.84226 -0.00000 -0.00001 0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00001 0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00001 0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 -0.00001 0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09975 -0.00000 -0.00001 -0.00000 -0.00001 0.09974 D50 1.18183 0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 -0.00001 -0.00000 -0.00001 -1.95863 D52 -0.93700 -0.00000 -0.00001 -0.00000 -0.00001 -0.93700 D53 2.20573 -0.00000 -0.00001 -0.00000 -0.00001 2.20573 D54 1.10590 0.00000 -0.00000 0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86188 0.00000 -0.00000 0.00000 0.00000 1.86188 D64 -1.28326 0.00000 -0.00000 0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 -0.00000 0.00000 0.00000 -2.25645 D66 0.88159 -0.00000 -0.00001 0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 -0.00001 0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13514 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00710 0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 -0.00001 -0.00000 -0.00001 -2.95749 D90 0.18418 -0.00000 -0.00001 -0.00000 -0.00001 0.18417 D91 0.19220 -0.00000 -0.00001 -0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 -0.00000 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.373463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549767 2.613157 2 9 0 -3.555808 -0.925779 1.739883 3 9 0 -6.938352 -0.987071 -1.492560 4 8 0 -0.783353 0.307716 -1.220966 5 7 0 -2.204889 2.004744 0.785062 6 7 0 1.569473 -1.036505 0.238547 7 7 0 -1.995508 2.742861 -0.324596 8 7 0 -3.831064 3.466075 0.764896 9 7 0 8.697607 0.778784 -1.731840 10 6 0 -1.506805 -0.179100 -0.116112 11 6 0 -0.867424 -1.537315 0.291547 12 6 0 -1.388674 0.834270 1.047757 13 6 0 -2.976217 -0.397396 -0.489824 14 6 0 -0.783725 -2.490944 -0.902946 15 6 0 0.499033 -1.348831 0.899828 16 6 0 -3.934697 -0.765130 0.452714 17 6 0 -3.419992 -0.236711 -1.803083 18 6 0 2.669533 -0.932279 1.066360 19 6 0 -5.270006 -0.969421 0.152024 20 6 0 -4.751631 -0.432634 -2.158580 21 6 0 -3.307942 2.438367 1.413199 22 6 0 2.416823 -1.173163 2.389461 23 6 0 -5.651477 -0.795730 -1.169782 24 6 0 3.974364 -0.574138 0.479066 25 6 0 -2.994500 3.608087 -0.292225 26 6 0 5.158472 -0.666098 1.222941 27 6 0 4.034981 -0.132621 -0.849038 28 6 0 6.375832 -0.316988 0.660364 29 6 0 5.247865 0.217500 -1.423047 30 6 0 6.421635 0.126961 -0.666854 31 6 0 7.682353 0.487999 -1.256638 32 1 0 -1.519060 -1.968851 1.058446 33 1 0 -0.344502 1.144790 1.133300 34 1 0 -1.720157 0.407367 1.994166 35 1 0 -0.125942 -2.073298 -1.665882 36 1 0 -1.773975 -2.651235 -1.335294 37 1 0 -0.383417 -3.454984 -0.582203 38 1 0 -1.027226 1.242330 -1.341106 39 1 0 -2.694798 0.040886 -2.558926 40 1 0 -5.980316 -1.250634 0.919215 41 1 0 -5.092955 -0.308915 -3.179132 42 1 0 -3.676137 1.985230 2.323179 43 1 0 3.096202 -1.142904 3.228376 44 1 0 -3.115926 4.364881 -1.053821 45 1 0 5.135628 -1.024028 2.246408 46 1 0 3.118269 -0.065538 -1.422782 47 1 0 7.289903 -0.391361 1.238470 48 1 0 5.291617 0.561342 -2.450351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741554 4.679107 0.000000 4 O 4.530783 4.239651 6.295574 0.000000 5 N 4.975744 3.365209 6.045179 2.987443 0.000000 6 N 2.561234 5.341796 8.682296 3.077808 4.877877 7 N 5.885703 4.489491 6.301448 2.864041 1.349073 8 N 7.045470 4.507188 5.880634 4.817408 2.186399 9 N 9.345099 12.849302 15.737176 9.506392 11.256206 10 C 3.802520 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387237 3.818187 12 C 3.569927 2.876331 6.369412 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826757 14 C 3.953125 4.137479 6.363074 2.816670 5.008022 15 C 1.744472 4.162499 7.821067 2.981011 4.309388 16 C 5.225809 1.351358 3.585428 3.726013 3.282513 17 C 6.219882 3.611906 3.610861 2.754474 3.633055 18 C 2.534955 6.261673 9.942964 4.323409 5.697826 19 C 6.537325 2.337022 2.342722 4.862739 4.317561 20 C 7.374198 4.107457 2.352176 4.144209 4.592574 21 C 5.820731 3.389047 5.775546 4.225168 1.341384 22 C 1.715217 6.012942 10.130351 5.046713 5.833815 23 C 7.481093 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643089 11.097081 5.128708 6.702793 25 C 7.009248 5.000047 6.173350 4.079728 2.086802 26 C 4.698244 8.733461 12.402020 6.498175 7.845012 27 C 4.972983 8.059261 11.025345 4.852687 6.795188 28 C 6.073532 10.008670 13.503762 7.428566 8.890150 29 C 6.290370 9.424218 12.245804 6.035277 7.975809 30 C 6.755828 10.317462 13.431758 7.228525 8.947125 31 C 8.189494 11.716406 14.696819 8.467700 10.209143 32 H 2.789256 2.387614 6.069617 3.304503 4.041603 33 H 3.266065 3.868809 7.410724 2.536898 2.078901 34 H 3.218256 2.282883 6.428939 3.350314 2.061191 35 H 4.400735 4.967899 6.900642 2.509854 5.192261 36 H 4.818384 3.950802 5.428164 3.122466 5.134173 37 H 3.891543 4.674722 7.063039 3.837431 5.915724 38 H 5.159530 4.537281 6.319381 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348394 3.908836 40 H 6.954875 2.580167 2.608440 5.832431 4.986916 41 H 8.326441 5.190380 2.590350 4.773606 5.422986 42 H 5.678567 2.971311 5.834079 4.872701 2.128557 43 H 2.451321 6.819970 11.090707 6.078807 6.631669 44 H 7.964974 5.999114 6.591420 4.682886 3.127575 45 H 4.423837 8.706738 12.639709 6.987887 8.074167 46 H 4.905134 7.435440 10.098996 3.924628 6.123451 47 H 6.774301 10.870441 14.500229 8.468471 9.802957 48 H 7.116546 9.901844 12.364752 6.203304 8.291496 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962692 13.054609 0.000000 10 C 3.213163 2.969874 4.411990 10.375844 0.000000 11 C 2.488391 4.469017 5.834478 10.047299 1.555552 12 C 3.592388 2.427822 3.601621 10.462423 1.547728 13 C 4.647826 3.293981 4.151083 11.798481 1.531824 14 C 2.992648 5.403297 6.895944 10.063490 2.546876 15 C 1.296412 4.946098 6.476979 8.869557 2.534520 16 C 5.515016 4.082973 4.243971 12.912437 2.561572 17 C 5.450018 3.618415 4.524833 12.160284 2.551367 18 C 1.380677 6.099510 7.854563 6.862604 4.405374 19 C 6.840355 4.972981 4.703168 14.202090 3.854631 20 C 6.787285 4.587318 4.959243 13.510426 3.842506 21 C 6.102764 2.198893 1.322927 12.521129 3.526190 22 C 2.315838 6.493844 7.949706 7.761666 4.760348 23 C 7.360944 5.157721 5.021938 14.446149 4.320736 24 C 2.460718 6.876607 8.793732 5.387720 5.527523 25 C 6.533285 1.321987 1.355548 12.115395 4.072719 26 C 3.739939 8.074360 9.904363 4.831552 6.815875 27 C 2.842283 6.701509 8.799435 4.832192 5.590236 28 C 4.878188 8.967283 10.885918 3.509129 7.921989 29 C 4.226581 7.749225 9.887734 3.508719 6.891368 30 C 5.071181 8.820905 10.877381 2.595980 7.953437 31 C 6.475105 9.980686 12.062931 1.158064 9.283666 32 H 3.328744 4.933563 5.913540 10.941456 2.140781 33 H 3.036764 2.721234 4.204783 9.492245 2.159783 34 H 3.998579 3.302576 3.914425 11.070270 2.200621 35 H 2.752494 5.337576 7.093748 9.273280 2.810082 36 H 4.032738 5.492437 6.787039 11.026165 2.769339 37 H 3.215035 6.409249 7.848694 10.085209 3.494375 38 H 3.798847 2.054862 4.152324 9.743712 1.936768 39 H 5.212546 3.575179 4.906201 11.446198 2.725264 40 H 7.583434 5.777003 5.185600 15.052841 4.715123 41 H 7.523155 5.201528 5.603416 13.908894 4.717988 42 H 6.402578 3.226334 2.155260 13.077011 3.916690 43 H 3.358764 7.324499 8.677467 7.724789 5.770805 44 H 7.266234 2.101917 2.151048 12.364439 4.910838 45 H 4.092569 8.464787 10.136936 5.635981 7.100516 46 H 2.470134 5.936652 8.096385 5.651318 4.807452 47 H 5.842891 9.923980 11.780492 3.489069 8.902923 48 H 4.861856 7.898104 10.099435 3.487736 7.226028 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839905 4.494283 17 C 3.548895 3.660675 1.395495 3.583534 4.888895 18 C 3.671031 4.426069 5.880672 4.269964 2.216375 19 C 4.441249 4.372685 2.449622 4.853319 5.829663 20 C 4.723400 4.816131 2.436818 4.643009 6.145140 21 C 4.797946 2.527898 3.431194 6.002858 5.394393 22 C 3.914093 4.506857 6.162546 4.777028 2.434704 23 C 5.056936 5.074039 2.788912 5.161391 6.512909 24 C 4.940221 5.573975 7.020012 5.312581 3.585404 25 C 5.598250 3.473944 4.010396 6.516033 6.180356 26 C 6.159377 6.719145 8.317387 6.569563 4.720264 27 C 5.225674 5.826555 7.025385 5.365121 4.128030 28 C 7.354589 7.858946 9.422857 7.643905 5.971500 29 C 6.589079 7.108370 8.299670 6.632213 5.513669 30 C 7.537820 8.027522 9.414134 7.669836 6.301561 31 C 8.921741 9.365558 10.722735 8.981852 7.721682 32 H 1.094982 2.806172 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642764 34 H 2.721737 1.089870 2.897505 4.203614 3.034240 35 H 2.160695 4.172802 3.509391 1.090494 2.738305 36 H 2.170084 4.239827 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722318 38 H 3.227618 2.450270 2.685507 3.766777 3.750382 39 H 3.735668 3.917088 2.133652 3.578356 4.908650 40 H 5.159246 5.044454 3.426079 5.644749 6.480121 41 H 5.604435 5.735430 3.423563 5.339637 6.999262 42 H 4.942138 2.860751 3.752303 6.229772 5.529370 43 H 4.948824 5.364553 7.159264 5.825708 3.494257 44 H 6.457685 4.457044 4.797592 7.243221 7.037839 45 H 6.334160 6.888872 8.583803 6.863601 4.839090 46 H 4.581572 5.217830 6.174407 4.623676 3.728506 47 H 8.291674 8.766770 10.410584 8.612630 6.866393 48 H 7.060889 7.545697 8.551019 6.972854 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767558 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402609 4.184861 6.871082 4.129561 4.804632 22 C 6.652765 7.247260 1.368387 8.008431 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745875 1.475047 9.258595 9.117028 25 C 4.534747 4.152855 7.385252 5.131166 4.785208 26 C 9.126268 9.106659 2.508024 10.487707 10.473744 27 C 8.100024 7.516493 2.484482 9.396017 8.888726 28 C 10.322353 10.101148 3.778898 11.675171 11.479558 29 C 9.423560 8.688066 3.763899 10.701179 10.047567 30 C 10.454802 9.913673 4.266649 11.771452 11.286287 31 C 11.808813 11.139384 5.704548 13.109996 12.500600 32 H 2.766073 3.847363 4.314957 3.986233 4.812353 33 H 4.123165 4.470965 3.661025 5.449163 5.722545 34 H 2.941939 4.209913 4.682399 4.229711 5.209677 35 H 4.550425 3.773943 4.072070 5.566392 4.932700 36 H 3.379805 2.959414 5.335496 4.154857 3.803476 37 H 4.573615 4.590057 4.289790 5.531352 5.540835 38 H 3.962458 2.850669 4.918419 5.012230 4.164728 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336161 4.693471 7.096407 3.998036 5.204701 43 H 7.568392 8.282364 2.213758 8.915575 9.545274 44 H 5.408978 4.672097 8.125676 5.877831 5.187694 45 H 9.249603 9.498257 2.735426 10.614454 10.840275 46 H 7.331524 6.551549 2.673655 8.582550 7.912742 47 H 11.258275 11.134488 4.655109 12.620057 12.511602 48 H 9.762796 8.772000 4.633949 10.984692 10.096531 21 22 23 24 25 21 C 0.000000 22 C 6.838799 0.000000 23 C 4.756399 8.826558 0.000000 24 C 7.935980 2.536607 9.768553 0.000000 25 C 2.091640 7.702870 5.217590 8.164004 0.000000 26 C 9.019649 3.022337 11.072349 1.401398 9.329273 27 C 8.102235 3.766834 9.714425 1.400883 7.982264 28 C 10.096248 4.404154 12.175172 2.421992 10.203762 29 C 9.283231 4.948127 10.949267 2.422092 8.983954 30 C 10.214396 5.202875 12.118760 2.791740 10.046003 31 C 11.476870 6.616593 13.395765 4.229655 11.165134 32 H 4.769646 4.230353 4.839224 5.697246 5.924818 33 H 3.245560 3.817821 6.101950 4.694182 3.888758 34 H 2.642640 4.446227 5.187801 5.973814 4.134748 35 H 6.321470 4.870493 5.692964 4.864236 6.511044 36 H 5.984256 5.798386 4.301780 6.375707 6.461950 37 H 6.875031 4.677481 5.930374 5.330649 7.535835 38 H 3.770725 5.622562 5.056356 5.623921 3.250712 39 H 4.679918 7.217279 3.372181 7.354276 4.237060 40 H 4.581957 8.525230 2.163095 9.987343 5.830082 41 H 5.641217 9.388978 2.141594 9.781055 5.299118 42 H 1.081186 6.863235 4.882262 8.275342 3.152559 43 H 7.558666 1.079931 9.797255 2.941661 8.489004 44 H 3.136003 8.552042 5.751032 8.775868 1.080514 45 H 9.163858 2.726648 11.317425 2.162044 9.695366 46 H 7.457112 4.031384 8.803729 2.146765 7.220777 47 H 10.970516 5.067831 13.169758 3.406303 11.140357 48 H 9.612630 5.890393 11.101028 3.406751 9.088449 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805413 6.152853 8.075670 7.531879 8.391885 33 H 5.793968 4.974064 6.893719 6.218468 7.075107 34 H 7.004474 6.441817 8.237036 7.763165 8.570207 35 H 6.184702 4.663340 7.125245 5.846753 6.979253 36 H 7.651415 6.350105 8.709232 7.585749 8.679471 37 H 6.461343 5.534576 7.555027 6.775359 7.690659 38 H 6.962707 5.268639 7.825767 6.358755 7.562024 39 H 8.745066 6.945771 9.631627 8.025416 9.311106 40 H 11.158249 10.231463 12.394075 11.563462 12.578624 41 H 11.162328 9.422294 12.094415 10.502071 11.793528 42 H 9.289261 8.602883 10.445442 9.838541 10.693852 43 H 2.915831 4.304333 4.246505 5.302461 5.276730 44 H 9.947867 8.450144 10.721558 9.342917 10.443887 45 H 1.084491 3.404089 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400808 3.328656 0.000000 34 H 9.948941 2.561723 1.782501 0.000000 35 H 8.227830 3.061641 4.270747 4.700125 0.000000 36 H 9.964092 2.502123 4.748385 4.521421 1.777446 37 H 9.003256 2.487971 4.909417 4.831387 1.774742 38 H 8.742592 4.038741 2.568718 3.507328 3.451258 39 H 10.468100 4.301951 4.513870 4.670640 3.444753 40 H 13.943661 4.520843 6.127502 4.696108 6.452379 41 H 12.943706 5.786638 6.577091 6.217059 5.483994 42 H 12.003003 4.678386 3.636199 2.534513 6.707320 43 H 6.618759 5.166375 4.632638 5.208064 5.933094 44 H 11.474937 6.864970 4.778418 5.186551 7.124940 45 H 4.587305 6.825600 5.997884 7.008161 6.640113 46 H 4.600529 5.593202 4.470932 5.942183 3.822971 47 H 2.674482 8.950906 7.788130 9.076907 8.139959 48 H 2.673190 8.068386 6.704387 8.303157 6.075086 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801581 0.000000 39 H 3.097210 4.633684 2.389005 0.000000 40 H 4.973710 6.199894 5.988073 4.955817 0.000000 41 H 4.461146 6.230693 4.723860 2.501634 4.297755 42 H 6.204793 6.991364 4.582097 5.345881 4.213214 43 H 6.842571 5.654553 6.600922 8.272237 9.366269 44 H 7.148842 8.296946 3.767695 4.597784 6.605423 45 H 7.951039 6.661114 7.482474 9.248830 11.197187 46 H 5.534216 4.945374 4.347680 5.924010 9.469617 47 H 9.689437 8.460525 8.859898 10.691179 13.301841 48 H 7.841339 7.199088 6.451508 8.004092 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127471 0.000000 43 H 10.431394 7.514598 0.000000 44 H 5.501814 4.169017 9.341490 0.000000 45 H 11.600508 9.311753 2.266639 10.393267 0.000000 46 H 8.400488 8.025075 4.774356 7.657018 4.295509 47 H 13.147516 11.272924 4.702305 11.668664 2.461120 48 H 10.446425 10.258394 6.322360 9.332951 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907564528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2337 1763. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000787 -0.000003185 -0.000001990 2 9 0.000000566 -0.000002429 -0.000000063 3 9 -0.000000287 0.000001283 0.000000728 4 8 -0.000000306 0.000001412 0.000000665 5 7 -0.000000052 -0.000001322 0.000003108 6 7 0.000000085 -0.000000141 -0.000001529 7 7 -0.000000274 0.000000320 0.000003842 8 7 0.000000030 -0.000001310 0.000005359 9 7 -0.000000550 0.000002733 -0.000001201 10 6 0.000000023 0.000000044 0.000000235 11 6 0.000000217 -0.000000456 -0.000001532 12 6 0.000000330 -0.000001452 0.000001526 13 6 0.000000006 0.000000404 0.000000418 14 6 -0.000000036 0.000001045 -0.000002721 15 6 0.000000395 -0.000001094 -0.000001692 16 6 0.000000079 -0.000000869 0.000000265 17 6 -0.000000511 0.000001883 0.000000595 18 6 0.000000344 -0.000001142 -0.000001807 19 6 0.000000065 -0.000000607 0.000000261 20 6 -0.000000557 0.000002242 0.000000854 21 6 0.000000101 -0.000001785 0.000004019 22 6 0.000000695 -0.000002743 -0.000001939 23 6 -0.000000226 0.000000997 0.000000602 24 6 0.000000206 -0.000000307 -0.000001616 25 6 -0.000000403 0.000000091 0.000005321 26 6 0.000000358 -0.000001120 -0.000002063 27 6 -0.000000223 0.000001309 -0.000001103 28 6 0.000000150 -0.000000365 -0.000001862 29 6 -0.000000440 0.000002092 -0.000001051 30 6 -0.000000246 0.000001264 -0.000001419 31 6 -0.000000222 0.000002135 -0.000001379 32 1 0.000000389 -0.000001433 -0.000001894 33 1 0.000000224 -0.000001424 0.000001645 34 1 0.000000446 -0.000002607 0.000001057 35 1 -0.000000285 0.000001995 -0.000002387 36 1 -0.000000168 0.000001482 -0.000002677 37 1 0.000000093 0.000000658 -0.000004010 38 1 -0.000000488 0.000001532 0.000001885 39 1 -0.000000667 0.000002910 0.000000864 40 1 0.000000341 -0.000001589 0.000000141 41 1 -0.000000800 0.000003480 0.000001073 42 1 0.000000472 -0.000003156 0.000003467 43 1 0.000000937 -0.000003741 -0.000002088 44 1 -0.000000594 0.000001011 0.000006261 45 1 0.000000666 -0.000002355 -0.000002486 46 1 -0.000000357 0.000001925 -0.000000801 47 1 0.000000363 -0.000000962 -0.000002265 48 1 -0.000000677 0.000003346 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 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= 4.23D-11 DEPred=-3.37D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.15152094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82199 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.30000 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00000 1.05770 D12 3.12696 0.00000 0.00000 0.00000 0.00000 3.12697 D13 1.96670 0.00000 0.00000 0.00001 0.00001 1.96671 D14 -2.23902 0.00000 0.00000 0.00001 0.00001 -2.23901 D15 -0.16976 0.00000 0.00000 0.00001 0.00001 -0.16975 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00000 -0.00000 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12975 D20 -0.00441 -0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00989 -0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 -0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 -0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96503 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 0.00000 -0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.054773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549776 2.613154 2 9 0 -3.555805 -0.925776 1.739884 3 9 0 -6.938354 -0.987070 -1.492553 4 8 0 -0.783354 0.307714 -1.220970 5 7 0 -2.204887 2.004743 0.785058 6 7 0 1.569473 -1.036504 0.238547 7 7 0 -1.995511 2.742857 -0.324603 8 7 0 -3.831057 3.466079 0.764899 9 7 0 8.697607 0.778789 -1.731835 10 6 0 -1.506805 -0.179101 -0.116115 11 6 0 -0.867424 -1.537316 0.291544 12 6 0 -1.388672 0.834269 1.047753 13 6 0 -2.976217 -0.397396 -0.489825 14 6 0 -0.783725 -2.490944 -0.902950 15 6 0 0.499032 -1.348833 0.899826 16 6 0 -3.934696 -0.765128 0.452716 17 6 0 -3.419995 -0.236713 -1.803083 18 6 0 2.669532 -0.932281 1.066359 19 6 0 -5.270005 -0.969418 0.152028 20 6 0 -4.751634 -0.432636 -2.158578 21 6 0 -3.307935 2.438372 1.413201 22 6 0 2.416822 -1.173170 2.389460 23 6 0 -5.651479 -0.795730 -1.169777 24 6 0 3.974364 -0.574138 0.479067 25 6 0 -2.994500 3.608086 -0.292228 26 6 0 5.158470 -0.666097 1.222943 27 6 0 4.034981 -0.132620 -0.849037 28 6 0 6.375831 -0.316986 0.660367 29 6 0 5.247865 0.217502 -1.423045 30 6 0 6.421635 0.126964 -0.666851 31 6 0 7.682353 0.488003 -1.256634 32 1 0 -1.519061 -1.968852 1.058442 33 1 0 -0.344500 1.144789 1.133296 34 1 0 -1.720155 0.407367 1.994162 35 1 0 -0.125940 -2.073299 -1.665884 36 1 0 -1.773975 -2.651234 -1.335299 37 1 0 -0.383420 -3.454985 -0.582206 38 1 0 -1.027229 1.242327 -1.341112 39 1 0 -2.694801 0.040881 -2.558928 40 1 0 -5.980314 -1.250630 0.919221 41 1 0 -5.092959 -0.308920 -3.179129 42 1 0 -3.676125 1.985239 2.323185 43 1 0 3.096201 -1.142915 3.228375 44 1 0 -3.115929 4.364878 -1.053826 45 1 0 5.135627 -1.024028 2.246410 46 1 0 3.118270 -0.065538 -1.422781 47 1 0 7.289902 -0.391358 1.238474 48 1 0 5.291618 0.561345 -2.450348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445788 0.000000 3 F 8.741551 4.679107 0.000000 4 O 4.530787 4.239651 6.295574 0.000000 5 N 4.975749 3.365207 6.045177 2.987443 0.000000 6 N 2.561234 5.341793 8.682296 3.077808 4.877873 7 N 5.885709 4.489487 6.301442 2.864039 1.349073 8 N 7.045474 4.507189 5.880639 4.817411 2.186399 9 N 9.345099 12.849299 15.737179 9.506393 11.256202 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818186 12 C 3.569932 2.876330 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826756 14 C 3.953123 4.137481 6.363076 2.816669 5.008021 15 C 1.744472 4.162497 7.821066 2.981013 4.309388 16 C 5.225807 1.351358 3.585428 3.726013 3.282510 17 C 6.219882 3.611907 3.610861 2.754475 3.633055 18 C 2.534955 6.261670 9.942963 4.323412 5.697825 19 C 6.537323 2.337022 2.342722 4.862739 4.317559 20 C 7.374197 4.107457 2.352176 4.144209 4.592573 21 C 5.820733 3.389049 5.775553 4.225171 1.341384 22 C 1.715217 6.012938 10.130349 5.046716 5.833818 23 C 7.481091 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643085 11.097081 5.128710 6.702790 25 C 7.009254 5.000045 6.173348 4.079729 2.086802 26 C 4.698244 8.733457 12.402020 6.498176 7.845009 27 C 4.972983 8.059258 11.025347 4.852688 6.795185 28 C 6.073532 10.008666 13.503763 7.428567 8.890146 29 C 6.290370 9.424215 12.245806 6.035278 7.975805 30 C 6.755829 10.317459 13.431760 7.228526 8.947121 31 C 8.189495 11.716403 14.696822 8.467701 10.209139 32 H 2.789255 2.387614 6.069614 3.304503 4.041603 33 H 3.266072 3.868808 7.410723 2.536899 2.078901 34 H 3.218259 2.282880 6.428938 3.350314 2.061191 35 H 4.400732 4.967901 6.900647 2.509854 5.192260 36 H 4.818383 3.950806 5.428166 3.122463 5.134171 37 H 3.891540 4.674722 7.063038 3.837430 5.915723 38 H 5.159536 4.537280 6.319379 0.973350 2.547303 39 H 6.419172 4.489492 4.494617 2.348395 3.908837 40 H 6.954872 2.580167 2.608440 5.832431 4.986913 41 H 8.326440 5.190380 2.590350 4.773607 5.422986 42 H 5.678568 2.971317 5.834090 4.872705 2.128557 43 H 2.451321 6.819967 11.090706 6.078811 6.631673 44 H 7.964980 5.999110 6.591416 4.682886 3.127575 45 H 4.423836 8.706734 12.639708 6.987889 8.074165 46 H 4.905135 7.435438 10.098999 3.924629 6.123448 47 H 6.774301 10.870436 14.500229 8.468472 9.802954 48 H 7.116546 9.901842 12.364755 6.203304 8.291492 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614984 10.962692 13.054602 0.000000 10 C 3.213162 2.969872 4.411992 10.375843 0.000000 11 C 2.488391 4.469016 5.834480 10.047299 1.555552 12 C 3.592385 2.427822 3.601622 10.462418 1.547728 13 C 4.647826 3.293976 4.151088 11.798482 1.531824 14 C 2.992650 5.403294 6.895947 10.063492 2.546875 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515015 4.082968 4.243974 12.912436 2.561572 17 C 5.450018 3.618411 4.524840 12.160287 2.551368 18 C 1.380676 6.099512 7.854561 6.862604 4.405374 19 C 6.840354 4.972975 4.703172 14.202090 3.854631 20 C 6.787286 4.587313 4.959250 13.510430 3.842506 21 C 6.102760 2.198893 1.322927 12.521122 3.526194 22 C 2.315838 6.493850 7.949706 7.761667 4.760349 23 C 7.360944 5.157715 5.021944 14.446151 4.320736 24 C 2.460718 6.876608 8.793728 5.387720 5.527523 25 C 6.533283 1.321987 1.355548 12.115393 4.072719 26 C 3.739939 8.074361 9.904358 4.831552 6.815874 27 C 2.842283 6.701509 8.799431 4.832192 5.590235 28 C 4.878188 8.967283 10.885912 3.509130 7.921988 29 C 4.226581 7.749225 9.887729 3.508719 6.891366 30 C 5.071181 8.820905 10.877376 2.595980 7.953436 31 C 6.475105 9.980686 12.062924 1.158064 9.283665 32 H 3.328745 4.933561 5.913542 10.941456 2.140781 33 H 3.036759 2.721236 4.204782 9.492240 2.159784 34 H 3.998575 3.302576 3.914424 11.070265 2.200621 35 H 2.752494 5.337574 7.093752 9.273281 2.810082 36 H 4.032739 5.492431 6.787042 11.026165 2.769338 37 H 3.215039 6.409247 7.848696 10.085213 3.494374 38 H 3.798849 2.054860 4.152326 9.743714 1.936768 39 H 5.212548 3.575177 4.906209 11.446202 2.725264 40 H 7.583433 5.776997 5.185602 15.052840 4.715123 41 H 7.523157 5.201524 5.603425 13.908899 4.717988 42 H 6.402573 3.226334 2.155260 13.077001 3.916695 43 H 3.358764 7.324507 8.677468 7.724789 5.770807 44 H 7.266233 2.101917 2.151048 12.364439 4.910837 45 H 4.092569 8.464789 10.136931 5.635981 7.100516 46 H 2.470133 5.936651 8.096383 5.651319 4.807452 47 H 5.842891 9.923981 11.780485 3.489070 8.902922 48 H 4.861855 7.898103 10.099431 3.487736 7.226026 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839907 4.494281 17 C 3.548894 3.660675 1.395495 3.583534 4.888896 18 C 3.671031 4.426067 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853321 5.829661 20 C 4.723399 4.816131 2.436818 4.643009 6.145140 21 C 4.797948 2.527898 3.431199 6.002862 5.394393 22 C 3.914093 4.506858 6.162546 4.777027 2.434704 23 C 5.056935 5.074038 2.788912 5.161393 6.512908 24 C 4.940221 5.573972 7.020012 5.312582 3.585403 25 C 5.598250 3.473945 4.010395 6.516032 6.180356 26 C 6.159377 6.719142 8.317387 6.569564 4.720264 27 C 5.225674 5.826551 7.025385 5.365121 4.128029 28 C 7.354589 7.858942 9.422856 7.643906 5.971500 29 C 6.589079 7.108366 8.299671 6.632214 5.513669 30 C 7.537820 8.027518 9.414134 7.669837 6.301562 31 C 8.921741 9.365553 10.722735 8.981854 7.721682 32 H 1.094982 2.806173 2.643843 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190200 2.642765 34 H 2.721737 1.089870 2.897504 4.203614 3.034238 35 H 2.160695 4.172802 3.509394 1.090494 2.738304 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685505 3.766775 3.750385 39 H 3.735667 3.917089 2.133652 3.578354 4.908651 40 H 5.159246 5.044453 3.426079 5.644752 6.480120 41 H 5.604434 5.735430 3.423563 5.339637 6.999262 42 H 4.942141 2.860752 3.752312 6.229778 5.529369 43 H 4.948823 5.364556 7.159265 5.825706 3.494256 44 H 6.457684 4.457045 4.797590 7.243220 7.037840 45 H 6.334160 6.888869 8.583802 6.863602 4.839090 46 H 4.581572 5.217827 6.174408 4.623677 3.728506 47 H 8.291674 8.766766 10.410584 8.612631 6.866393 48 H 7.060889 7.545692 8.551020 6.972855 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634782 6.767559 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402613 4.184869 6.871078 4.129566 4.804640 22 C 6.652763 7.247261 1.368387 8.008429 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745876 1.475047 9.258594 9.117029 25 C 4.534745 4.152856 7.385253 5.131163 4.785209 26 C 9.126266 9.106660 2.508024 10.487706 10.473746 27 C 8.100023 7.516495 2.484482 9.396017 8.888729 28 C 10.322351 10.101150 3.778898 11.675170 11.479560 29 C 9.423559 8.688068 3.763899 10.701179 10.047570 30 C 10.454800 9.913675 4.266649 11.771452 11.286290 31 C 11.808812 11.139387 5.704548 13.109996 12.500604 32 H 2.766071 3.847360 4.314957 3.986231 4.812349 33 H 4.123164 4.470966 3.661024 5.449162 5.722546 34 H 2.941937 4.209913 4.682396 4.229709 5.209676 35 H 4.550429 3.773946 4.072069 5.566396 4.932704 36 H 3.379809 2.959411 5.335496 4.154861 3.803474 37 H 4.573616 4.590055 4.289792 5.531353 5.540834 38 H 3.962456 2.850668 4.918423 5.012229 4.164726 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839271 2.167378 8.869556 3.400619 1.083205 42 H 3.336170 4.693481 7.096401 3.998046 5.204713 43 H 7.568390 8.282366 2.213758 8.915572 9.545275 44 H 5.408975 4.672096 8.125678 5.877827 5.187692 45 H 9.249601 9.498258 2.735426 10.614452 10.840276 46 H 7.331524 6.551552 2.673655 8.582551 7.912745 47 H 11.258273 11.134490 4.655109 12.620055 12.511604 48 H 9.762796 8.772003 4.633949 10.984693 10.096535 21 22 23 24 25 21 C 0.000000 22 C 6.838798 0.000000 23 C 4.756406 8.826557 0.000000 24 C 7.935975 2.536607 9.768554 0.000000 25 C 2.091641 7.702874 5.217588 8.164004 0.000000 26 C 9.019642 3.022337 11.072349 1.401398 9.329272 27 C 8.102230 3.766834 9.714427 1.400883 7.982263 28 C 10.096241 4.404154 12.175172 2.421992 10.203761 29 C 9.283225 4.948127 10.949269 2.422092 8.983952 30 C 10.214389 5.202875 12.118762 2.791740 10.046002 31 C 11.476863 6.616593 13.395767 4.229656 11.165132 32 H 4.769649 4.230353 4.839221 5.697246 5.924818 33 H 3.245558 3.817824 6.101950 4.694178 3.888759 34 H 2.642639 4.446227 5.187800 5.973810 4.134747 35 H 6.321474 4.870491 5.692968 4.864236 6.511045 36 H 5.984260 5.798385 4.301782 6.375708 6.461947 37 H 6.875034 4.677480 5.930373 5.330652 7.535835 38 H 3.770727 5.622569 5.056354 5.623925 3.250712 39 H 4.679926 7.217281 3.372181 7.354279 4.237063 40 H 4.581961 8.525227 2.163095 9.987342 5.830079 41 H 5.641226 9.388979 2.141594 9.781058 5.299119 42 H 1.081186 6.863231 4.882273 8.275334 3.152559 43 H 7.558666 1.079931 9.797254 2.941661 8.489010 44 H 3.136003 8.552048 5.751029 8.775870 1.080514 45 H 9.163852 2.726647 11.317425 2.162043 9.695366 46 H 7.457108 4.031384 8.803731 2.146765 7.220777 47 H 10.970508 5.067831 13.169758 3.406303 11.140355 48 H 9.612625 5.890393 11.101031 3.406751 9.088447 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531879 8.391885 33 H 5.793965 4.974059 6.893714 6.218463 7.075102 34 H 7.004469 6.441813 8.237032 7.763160 8.570202 35 H 6.184701 4.663340 7.125245 5.846753 6.979253 36 H 7.651416 6.350105 8.709233 7.585749 8.679472 37 H 6.461347 5.534579 7.555031 6.775363 7.690663 38 H 6.962711 5.268642 7.825770 6.358757 7.562026 39 H 8.745069 6.945775 9.631630 8.025420 9.311110 40 H 11.158246 10.231462 12.394073 11.563461 12.578622 41 H 11.162331 9.422298 12.094418 10.502076 11.793533 42 H 9.289252 8.602876 10.445431 9.838533 10.693842 43 H 2.915830 4.304333 4.246504 5.302461 5.276730 44 H 9.947868 8.450144 10.721558 9.342917 10.443887 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400803 3.328657 0.000000 34 H 9.948936 2.561724 1.782501 0.000000 35 H 8.227830 3.061641 4.270746 4.700124 0.000000 36 H 9.964092 2.502123 4.748384 4.521421 1.777446 37 H 9.003260 2.487971 4.909418 4.831387 1.774742 38 H 8.742594 4.038741 2.568721 3.507329 3.451258 39 H 10.468104 4.301948 4.513872 4.670640 3.444755 40 H 13.943660 4.520842 6.127501 4.696106 6.452384 41 H 12.943712 5.786634 6.577092 6.217059 5.483997 42 H 12.002993 4.678390 3.636196 2.534513 6.707326 43 H 6.618760 5.166374 4.632642 5.208065 5.933092 44 H 11.474937 6.864969 4.778419 5.186551 7.124940 45 H 4.587305 6.825601 5.997881 7.008157 6.640113 46 H 4.600529 5.593202 4.470928 5.942179 3.822970 47 H 2.674482 8.950906 7.788126 9.076902 8.139959 48 H 2.673190 8.068386 6.704382 8.303152 6.075086 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801580 0.000000 39 H 3.097204 4.633681 2.389005 0.000000 40 H 4.973715 6.199895 5.988071 4.955817 0.000000 41 H 4.461144 6.230690 4.723858 2.501634 4.297755 42 H 6.204801 6.991369 4.582100 5.345891 4.213223 43 H 6.842570 5.654552 6.600929 8.272240 9.366266 44 H 7.148838 8.296944 3.767694 4.597785 6.605418 45 H 7.951040 6.661118 7.482477 9.248832 11.197184 46 H 5.534215 4.945376 4.347682 5.924014 9.469617 47 H 9.689438 8.460529 8.859902 10.691182 13.301839 48 H 7.841339 7.199091 6.451509 8.004096 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127482 0.000000 43 H 10.431395 7.514594 0.000000 44 H 5.501813 4.169017 9.341498 0.000000 45 H 11.600510 9.311743 2.266637 10.393268 0.000000 46 H 8.400493 8.025070 4.774357 7.657019 4.295509 47 H 13.147519 11.272913 4.702305 11.668664 2.461120 48 H 10.446431 10.258387 6.322361 9.332951 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907226503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1623 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000780 -0.000003118 -0.000001962 2 9 0.000000544 -0.000002427 -0.000000010 3 9 -0.000000223 0.000001287 0.000000726 4 8 -0.000000347 0.000001325 0.000000718 5 7 0.000000216 -0.000001277 0.000003354 6 7 0.000000094 -0.000000351 -0.000001534 7 7 -0.000000180 0.000000595 0.000003829 8 7 0.000000056 -0.000001455 0.000005289 9 7 -0.000000562 0.000002725 -0.000001208 10 6 0.000000097 0.000000014 0.000000153 11 6 0.000000260 -0.000000483 -0.000001561 12 6 0.000000294 -0.000001540 0.000001479 13 6 0.000000090 0.000000395 0.000000434 14 6 -0.000000023 0.000001034 -0.000002716 15 6 0.000000398 -0.000001025 -0.000001720 16 6 -0.000000020 -0.000000945 0.000000294 17 6 -0.000000613 0.000001966 0.000000505 18 6 0.000000314 -0.000001082 -0.000001820 19 6 0.000000068 -0.000000610 0.000000224 20 6 -0.000000573 0.000002240 0.000000907 21 6 -0.000000268 -0.000001710 0.000003799 22 6 0.000000691 -0.000002739 -0.000001937 23 6 -0.000000245 0.000000996 0.000000567 24 6 0.000000226 -0.000000306 -0.000001602 25 6 -0.000000451 0.000000064 0.000005425 26 6 0.000000339 -0.000001094 -0.000002074 27 6 -0.000000193 0.000001299 -0.000001113 28 6 0.000000164 -0.000000386 -0.000001928 29 6 -0.000000425 0.000002113 -0.000001036 30 6 -0.000000228 0.000001265 -0.000001409 31 6 -0.000000275 0.000002114 -0.000001339 32 1 0.000000407 -0.000001426 -0.000001873 33 1 0.000000231 -0.000001418 0.000001588 34 1 0.000000455 -0.000002609 0.000001096 35 1 -0.000000295 0.000001999 -0.000002387 36 1 -0.000000177 0.000001470 -0.000002679 37 1 0.000000097 0.000000659 -0.000004017 38 1 -0.000000484 0.000001571 0.000001920 39 1 -0.000000642 0.000002928 0.000000871 40 1 0.000000351 -0.000001601 0.000000137 41 1 -0.000000786 0.000003487 0.000001083 42 1 0.000000488 -0.000003200 0.000003462 43 1 0.000000933 -0.000003720 -0.000002072 44 1 -0.000000576 0.000001010 0.000006285 45 1 0.000000674 -0.000002383 -0.000002487 46 1 -0.000000369 0.000001968 -0.000000790 47 1 0.000000367 -0.000000994 -0.000002280 48 1 -0.000000678 0.000003376 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000079 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= -3.00D-11 DEPred=-2.05D-12 R= 1.46D+01 Trust test= 1.46D+01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.23302697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94887 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02898 -0.00000 0.00000 -0.00002 -0.00002 3.02896 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00002 -0.00002 -1.01978 D11 1.05770 -0.00000 0.00000 -0.00002 -0.00002 1.05768 D12 3.12697 -0.00000 0.00000 -0.00002 -0.00002 3.12694 D13 1.96671 -0.00000 0.00000 -0.00005 -0.00005 1.96665 D14 -2.23901 -0.00000 0.00000 -0.00005 -0.00005 -2.23907 D15 -0.16975 -0.00000 0.00000 -0.00005 -0.00005 -0.16980 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00002 0.00002 -3.01908 D19 0.12975 -0.00000 0.00000 0.00003 0.00003 0.12978 D20 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00002 -0.00002 -0.92973 D31 1.22383 -0.00000 0.00000 -0.00002 -0.00002 1.22381 D32 -3.00988 -0.00000 0.00000 -0.00002 -0.00002 -3.00990 D33 -2.99581 -0.00000 0.00000 -0.00002 -0.00002 -2.99582 D34 -0.84227 -0.00000 0.00000 -0.00002 -0.00002 -0.84229 D35 1.20721 -0.00000 0.00000 -0.00002 -0.00002 1.20719 D36 1.16423 -0.00000 0.00000 -0.00002 -0.00002 1.16421 D37 -2.96542 -0.00000 0.00000 -0.00002 -0.00002 -2.96543 D38 -0.91594 -0.00000 0.00000 -0.00002 -0.00002 -0.91596 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04300 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 -0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20573 0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10590 0.00000 0.00000 -0.00001 -0.00001 1.10590 D55 -0.99528 0.00000 0.00000 -0.00001 -0.00001 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00001 -0.00001 -3.08751 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 0.00000 -0.00001 -0.00001 -3.12914 D61 1.05287 -0.00000 0.00000 -0.00001 -0.00001 1.05286 D62 -1.03935 -0.00000 0.00000 -0.00001 -0.00001 -1.03936 D63 1.86189 -0.00000 0.00000 -0.00002 -0.00002 1.86187 D64 -1.28326 -0.00000 0.00000 -0.00002 -0.00002 -1.28327 D65 -2.25645 -0.00000 0.00000 -0.00002 -0.00002 -2.25646 D66 0.88159 -0.00000 0.00000 -0.00002 -0.00002 0.88157 D67 -0.17300 -0.00000 0.00000 -0.00002 -0.00002 -0.17302 D68 2.96504 -0.00000 0.00000 -0.00002 -0.00002 2.96502 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18416 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.090706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758492 -1.549730 2.613174 2 9 0 -3.555822 -0.925804 1.739874 3 9 0 -6.938331 -0.987076 -1.492605 4 8 0 -0.783342 0.307740 -1.220932 5 7 0 -2.204914 2.004745 0.785087 6 7 0 1.569479 -1.036499 0.238555 7 7 0 -1.995506 2.742884 -0.324552 8 7 0 -3.831123 3.466039 0.764877 9 7 0 8.697614 0.778730 -1.731882 10 6 0 -1.506804 -0.179088 -0.116090 11 6 0 -0.867418 -1.537302 0.291567 12 6 0 -1.388695 0.834275 1.047787 13 6 0 -2.976210 -0.397390 -0.489821 14 6 0 -0.783721 -2.490930 -0.902926 15 6 0 0.499040 -1.348813 0.899843 16 6 0 -3.934698 -0.765142 0.452702 17 6 0 -3.419973 -0.236689 -1.803082 18 6 0 2.669542 -0.932266 1.066363 19 6 0 -5.270002 -0.969438 0.151995 20 6 0 -4.751607 -0.432615 -2.158596 21 6 0 -3.308004 2.438334 1.413185 22 6 0 2.416834 -1.173132 2.389468 23 6 0 -5.651461 -0.795731 -1.169812 24 6 0 3.974373 -0.574138 0.479061 25 6 0 -2.994520 3.608086 -0.292209 26 6 0 5.158482 -0.666093 1.222932 27 6 0 4.034986 -0.132639 -0.849050 28 6 0 6.375843 -0.316997 0.660345 29 6 0 5.247870 0.217468 -1.423069 30 6 0 6.421643 0.126934 -0.666879 31 6 0 7.682360 0.487957 -1.256673 32 1 0 -1.519051 -1.968839 1.058467 33 1 0 -0.344526 1.144802 1.133347 34 1 0 -1.720189 0.407364 1.994188 35 1 0 -0.125944 -2.073282 -1.665866 36 1 0 -1.773972 -2.651227 -1.335268 37 1 0 -0.383406 -3.454968 -0.582185 38 1 0 -1.027216 1.242354 -1.341066 39 1 0 -2.694773 0.040924 -2.558914 40 1 0 -5.980319 -1.250666 0.919176 41 1 0 -5.092921 -0.308885 -3.179149 42 1 0 -3.676224 1.985175 2.323144 43 1 0 3.096216 -1.142865 3.228381 44 1 0 -3.115933 4.364888 -1.053798 45 1 0 5.135641 -1.024008 2.246405 46 1 0 3.118273 -0.065560 -1.422791 47 1 0 7.289915 -0.391366 1.238449 48 1 0 5.291620 0.561296 -2.450377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445812 0.000000 3 F 8.741572 4.679107 0.000000 4 O 4.530764 4.239652 6.295573 0.000000 5 N 4.975738 3.365218 6.045173 2.987442 0.000000 6 N 2.561234 5.341809 8.682292 3.077800 4.877900 7 N 5.885684 4.489512 6.301465 2.864047 1.349074 8 N 7.045474 4.507183 5.880578 4.817391 2.186400 9 N 9.345100 12.849327 15.737156 9.506389 11.256258 10 C 3.802514 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114327 6.351535 2.387237 3.818187 12 C 3.569920 2.876335 6.369409 2.406403 1.450939 13 C 4.990437 2.363622 4.129371 2.416692 2.826755 14 C 3.953131 4.137457 6.363059 2.816679 5.008022 15 C 1.744473 4.162510 7.821071 2.981000 4.309396 16 C 5.225825 1.351358 3.585427 3.726013 3.282516 17 C 6.219885 3.611907 3.610861 2.754473 3.633046 18 C 2.534955 6.261694 9.942964 4.323395 5.697848 19 C 6.537345 2.337023 2.342721 4.862739 4.317562 20 C 7.374206 4.107457 2.352176 4.144208 4.592564 21 C 5.820740 3.389036 5.775494 4.225153 1.341385 22 C 1.715217 6.012966 10.130362 5.046693 5.833824 23 C 7.481109 3.588160 1.340464 4.991878 4.852112 24 C 3.980968 7.643111 11.097076 5.128698 6.702826 25 C 7.009238 5.000058 6.173338 4.079720 2.086803 26 C 4.698244 8.733486 12.402019 6.498162 7.845042 27 C 4.972983 8.059281 11.025331 4.852682 6.795231 28 C 6.073533 10.008695 13.503756 7.428555 8.890187 29 C 6.290371 9.424238 12.245785 6.035274 7.975857 30 C 6.755829 10.317486 13.431743 7.228518 8.947170 31 C 8.189495 11.716431 14.696802 8.467696 10.209193 32 H 2.789259 2.387608 6.069632 3.304504 4.041599 33 H 3.266044 3.868812 7.410721 2.536900 2.078901 34 H 3.218264 2.282885 6.428935 3.350315 2.061191 35 H 4.400741 4.967880 6.900615 2.509862 5.192263 36 H 4.818389 3.950768 5.428145 3.122484 5.134170 37 H 3.891553 4.674703 7.063030 3.837437 5.915724 38 H 5.159506 4.537284 6.319383 0.973350 2.547301 39 H 6.419168 4.489493 4.494617 2.348394 3.908824 40 H 6.954900 2.580168 2.608439 5.832431 4.986920 41 H 8.326448 5.190380 2.590350 4.773605 5.422973 42 H 5.678589 2.971280 5.834001 4.872682 2.128557 43 H 2.451321 6.819998 11.090722 6.078785 6.631675 44 H 7.964959 5.999128 6.591419 4.682880 3.127576 45 H 4.423838 8.706764 12.639714 6.987871 8.074190 46 H 4.905134 7.435456 10.098977 3.924627 6.123496 47 H 6.774302 10.870468 14.500225 8.468459 9.802993 48 H 7.116546 9.901863 12.364727 6.203305 8.291549 6 7 8 9 10 6 N 0.000000 7 N 5.225892 0.000000 8 N 7.050983 2.253730 0.000000 9 N 7.614984 10.962723 13.054680 0.000000 10 C 3.213168 2.969883 4.411974 10.375854 0.000000 11 C 2.488390 4.469024 5.834466 10.047297 1.555553 12 C 3.592415 2.427823 3.601621 10.462469 1.547729 13 C 4.647826 3.293997 4.151051 11.798480 1.531824 14 C 2.992641 5.403309 6.895920 10.063476 2.546876 15 C 1.296411 4.946099 6.476985 8.869556 2.534519 16 C 5.515021 4.082994 4.243946 12.912445 2.561572 17 C 5.450010 3.618427 4.524782 12.160265 2.551367 18 C 1.380677 6.099512 7.854593 6.862604 4.405376 19 C 6.840358 4.973003 4.703132 14.202091 3.854631 20 C 6.787277 4.587331 4.959182 13.510402 3.842505 21 C 6.102791 2.198893 1.322926 12.521205 3.526174 22 C 2.315838 6.493831 7.949728 7.761668 4.760345 23 C 7.360940 5.157739 5.021886 14.446134 4.320736 24 C 2.460718 6.876619 8.793775 5.387720 5.527528 25 C 6.533297 1.321987 1.355548 12.115441 4.072714 26 C 3.739939 8.074366 9.904409 4.831552 6.815879 27 C 2.842283 6.701535 8.799484 4.832192 5.590244 28 C 4.878188 8.967295 10.885974 3.509130 7.921994 29 C 4.226581 7.749256 9.887792 3.508720 6.891377 30 C 5.071181 8.820928 10.877442 2.595981 7.953445 31 C 6.475105 9.980713 12.062998 1.158064 9.283675 32 H 3.328743 4.933568 5.913525 10.941454 2.140781 33 H 3.036798 2.721226 4.204791 9.492304 2.159784 34 H 3.998613 3.302576 3.914427 11.070326 2.200622 35 H 2.752490 5.337588 7.093726 9.273268 2.810080 36 H 4.032733 5.492455 6.787004 11.026152 2.769340 37 H 3.215022 6.409260 7.848673 10.085184 3.494375 38 H 3.798843 2.054866 4.152308 9.743716 1.936768 39 H 5.212535 3.575184 4.906149 11.446170 2.725264 40 H 7.583440 5.777026 5.185572 15.052849 4.715123 41 H 7.523144 5.201537 5.603350 13.908858 4.717988 42 H 6.402611 3.226333 2.155260 13.077102 3.916667 43 H 3.358765 7.324481 8.677493 7.724791 5.770802 44 H 7.266241 2.101917 2.151048 12.364474 4.910836 45 H 4.092570 8.464784 10.136977 5.635981 7.100518 46 H 2.470133 5.936684 8.096430 5.651319 4.807462 47 H 5.842891 9.923989 11.780549 3.489069 8.902927 48 H 4.861856 7.898143 10.099496 3.487737 7.226039 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902341 3.059506 0.000000 15 C 1.507560 2.889862 3.861831 2.489957 0.000000 16 C 3.167081 3.065027 1.393661 3.839887 4.494289 17 C 3.548899 3.660671 1.395495 3.583533 4.888895 18 C 3.671030 4.426093 5.880673 4.269960 2.216375 19 C 4.441249 4.372684 2.449622 4.853300 5.829670 20 C 4.723405 4.816127 2.436818 4.643004 6.145141 21 C 4.797934 2.527898 3.431159 6.002835 5.394403 22 C 3.914093 4.506866 6.162549 4.777029 2.434704 23 C 5.056938 5.074036 2.788912 5.161378 6.512913 24 C 4.940221 5.574008 7.020012 5.312573 3.585404 25 C 5.598247 3.473944 4.010389 6.516027 6.180356 26 C 6.159377 6.719175 8.317388 6.569557 4.720264 27 C 5.225673 5.826597 7.025383 5.365107 4.128029 28 C 7.354588 7.858981 9.422857 7.643896 5.971500 29 C 6.589078 7.108415 8.299668 6.632198 5.513669 30 C 7.537818 8.027564 9.414133 7.669823 6.301561 31 C 8.921739 9.365602 10.722734 8.981839 7.721682 32 H 1.094982 2.806164 2.643854 2.158786 2.117141 33 H 2.859316 1.092719 3.455255 4.190209 2.642772 34 H 2.721739 1.089870 2.897502 4.203613 3.034259 35 H 2.160695 4.172810 3.509375 1.090494 2.738307 36 H 2.170084 4.239825 2.690714 1.092343 3.443631 37 H 2.162210 4.697342 4.009981 1.092015 2.722316 38 H 3.227618 2.450268 2.685509 3.766785 3.750371 39 H 3.735675 3.917083 2.133653 3.578366 4.908647 40 H 5.159245 5.044455 3.426079 5.644727 6.480131 41 H 5.604440 5.735424 3.423563 5.339636 6.999261 42 H 4.942119 2.860751 3.752254 6.229737 5.529384 43 H 4.948824 5.364560 7.159268 5.825710 3.494256 44 H 6.457684 4.457044 4.797592 7.243219 7.037836 45 H 6.334160 6.888894 8.583805 6.863599 4.839091 46 H 4.581570 5.217874 6.174404 4.623660 3.728505 47 H 8.291673 8.766802 10.410585 8.612622 6.866393 48 H 7.060887 7.545745 8.551016 6.972837 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634794 6.767550 0.000000 19 C 1.383907 2.789598 7.992109 0.000000 20 C 2.756228 1.392130 8.107000 2.428115 0.000000 21 C 3.402578 4.184813 6.871120 4.129521 4.804577 22 C 6.652780 7.247256 1.368388 8.008447 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911421 7.745863 1.475047 9.258601 9.117016 25 C 4.534749 4.152835 7.385263 5.131165 4.785187 26 C 9.126280 9.106649 2.508025 10.487717 10.473734 27 C 8.100030 7.516477 2.484482 9.396017 8.888707 28 C 10.322364 10.101135 3.778898 11.675179 11.479544 29 C 9.423566 8.688048 3.763899 10.701178 10.047544 30 C 10.454810 9.913656 4.266649 11.771454 11.286267 31 C 11.808821 11.139366 5.704549 13.109997 12.500578 32 H 2.766078 3.847378 4.314957 3.986243 4.812369 33 H 4.123166 4.470963 3.661053 5.449163 5.722542 34 H 2.941938 4.209909 4.682436 4.229708 5.209671 35 H 4.550403 3.773928 4.072067 5.566366 4.932679 36 H 3.379777 2.959420 5.335492 4.154828 3.803474 37 H 4.573601 4.590060 4.289781 5.531338 5.540836 38 H 3.962461 2.850669 4.918406 5.012234 4.164728 39 H 3.355144 1.083636 6.547183 3.873199 2.148269 40 H 2.153577 3.872236 8.656970 1.082684 3.413447 41 H 3.839270 2.167378 8.869544 3.400619 1.083205 42 H 3.336107 4.693409 7.096457 3.997969 5.204628 43 H 7.568409 8.282361 2.213758 8.915595 9.545276 44 H 5.408987 4.672085 8.125679 5.877839 5.187682 45 H 9.249618 9.498250 2.735427 10.614469 10.840270 46 H 7.331527 6.551532 2.673655 8.582546 7.912720 47 H 11.258288 11.134476 4.655109 12.620066 12.511589 48 H 9.762799 8.771979 4.633949 10.984687 10.096504 21 22 23 24 25 21 C 0.000000 22 C 6.838829 0.000000 23 C 4.756348 8.826567 0.000000 24 C 7.936031 2.536608 9.768550 0.000000 25 C 2.091640 7.702869 5.217579 8.164026 0.000000 26 C 9.019703 3.022338 11.072349 1.401398 9.329293 27 C 8.102291 3.766835 9.714414 1.400883 7.982296 28 C 10.096311 4.404155 12.175167 2.421991 10.203790 29 C 9.283294 4.948128 10.949252 2.422093 8.983993 30 C 10.214463 5.202876 12.118749 2.791739 10.046040 31 C 11.476943 6.616595 13.395753 4.229656 11.165176 32 H 4.769628 4.230355 4.839238 5.697246 5.924815 33 H 3.245571 3.817823 6.101948 4.694223 3.888759 34 H 2.642642 4.446254 5.187797 5.973859 4.134749 35 H 6.321451 4.870495 5.692938 4.864231 6.511037 36 H 5.984220 5.798387 4.301762 6.375701 6.461943 37 H 6.875011 4.677482 5.930367 5.330634 7.535830 38 H 3.770711 5.622539 5.056359 5.623913 3.250703 39 H 4.679872 7.217268 3.372181 7.354257 4.237033 40 H 4.581925 8.525254 2.163095 9.987356 5.830087 41 H 5.641159 9.388974 2.141594 9.781036 5.299091 42 H 1.081186 6.863284 4.882186 8.275406 3.152559 43 H 7.558701 1.079931 9.797268 2.941662 8.489002 44 H 3.136002 8.552033 5.751031 8.775880 1.080514 45 H 9.163908 2.726649 11.317430 2.162044 9.695379 46 H 7.457163 4.031384 8.803714 2.146765 7.220812 47 H 10.970580 5.067832 13.169755 3.406303 11.140383 48 H 9.612695 5.890394 11.101009 3.406752 9.088495 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152852 8.075669 7.531878 8.391883 33 H 5.794003 4.974121 6.893761 6.218529 7.075161 34 H 7.004517 6.441867 8.237085 7.763218 8.570259 35 H 6.184699 4.663327 7.125238 5.846739 6.979242 36 H 7.651410 6.350094 8.709224 7.585736 8.679460 37 H 6.461331 5.534553 7.555011 6.775334 7.690636 38 H 6.962695 5.268641 7.825759 6.358760 7.562023 39 H 8.745048 6.945748 9.631605 8.025390 9.311081 40 H 11.158265 10.231468 12.394089 11.563466 12.578632 41 H 11.162311 9.422267 12.094392 10.502039 11.793498 42 H 9.289333 8.602948 10.445522 9.838615 10.693933 43 H 2.915833 4.304334 4.246507 5.302463 5.276732 44 H 9.947875 8.450167 10.721574 9.342947 10.443913 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400866 3.328645 0.000000 34 H 9.948996 2.561713 1.782501 0.000000 35 H 8.227818 3.061642 4.270765 4.700130 0.000000 36 H 9.964080 2.502121 4.748391 4.521411 1.777446 37 H 9.003232 2.487973 4.909424 4.831387 1.774742 38 H 8.742595 4.038741 2.568716 3.507327 3.451265 39 H 10.468074 4.301967 4.513868 4.670636 3.444747 40 H 13.943669 4.520850 6.127503 4.696107 6.452352 41 H 12.943673 5.786656 6.577087 6.217053 5.483975 42 H 12.003090 4.678358 3.636214 2.534516 6.707292 43 H 6.618762 5.166377 4.632634 5.208090 5.933098 44 H 11.474968 6.864969 4.778416 5.186552 7.124935 45 H 4.587305 6.825601 5.997905 7.008199 6.640114 46 H 4.600529 5.593200 4.470995 5.942232 3.822954 47 H 2.674482 8.950905 7.788168 9.076954 8.139954 48 H 2.673191 8.068384 6.704454 8.303212 6.075068 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964550 4.801586 0.000000 39 H 3.097234 4.633696 2.389003 0.000000 40 H 4.973675 6.199876 5.988077 4.955817 0.000000 41 H 4.461153 6.230698 4.723859 2.501633 4.297754 42 H 6.204738 6.991333 4.582080 5.345826 4.213152 43 H 6.842572 5.654556 6.600895 8.272225 9.366298 44 H 7.148843 8.296944 3.767689 4.597763 6.605436 45 H 7.951037 6.661109 7.482457 9.248814 11.197208 46 H 5.534203 4.945348 4.347689 5.923987 9.469617 47 H 9.689430 8.460510 8.859888 10.691157 13.301859 48 H 7.841324 7.199058 6.451519 8.004064 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127395 0.000000 43 H 10.431392 7.514655 0.000000 44 H 5.501795 4.169016 9.341478 0.000000 45 H 11.600496 9.311822 2.266641 10.393268 0.000000 46 H 8.400458 8.025131 4.774356 7.657046 4.295509 47 H 13.147494 11.273008 4.702308 11.668678 2.461119 48 H 10.446387 10.258467 6.322362 9.332990 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894091 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907410336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000002 -0.000000 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2409 910. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000680 -0.000003120 -0.000002059 2 9 0.000000403 -0.000002406 -0.000000304 3 9 -0.000000495 0.000001264 0.000000670 4 8 -0.000000301 0.000001536 0.000000688 5 7 -0.000000328 -0.000001075 0.000002627 6 7 0.000000532 -0.000000066 -0.000001534 7 7 -0.000000268 -0.000000252 0.000003946 8 7 -0.000000181 -0.000001139 0.000005207 9 7 -0.000000327 0.000002811 -0.000001314 10 6 -0.000000050 -0.000000081 0.000000489 11 6 -0.000000000 -0.000000359 -0.000001553 12 6 0.000000237 -0.000001090 0.000001507 13 6 -0.000000573 0.000000295 0.000000373 14 6 -0.000000123 0.000000915 -0.000002790 15 6 0.000000062 -0.000001167 -0.000001504 16 6 0.000000509 -0.000000818 0.000000197 17 6 -0.000000276 0.000001918 0.000000983 18 6 0.000000386 -0.000001093 -0.000001583 19 6 0.000000208 -0.000000580 0.000000361 20 6 -0.000000523 0.000002290 0.000000714 21 6 0.000000834 -0.000002262 0.000004346 22 6 0.000000928 -0.000002784 -0.000002129 23 6 -0.000000194 0.000000956 0.000000649 24 6 -0.000000032 -0.000000326 -0.000001682 25 6 -0.000000211 0.000000222 0.000005475 26 6 0.000000331 -0.000001170 -0.000002083 27 6 -0.000000272 0.000001325 -0.000001046 28 6 0.000000275 -0.000000227 -0.000001988 29 6 -0.000000295 0.000002044 -0.000000874 30 6 -0.000000021 0.000001317 -0.000001519 31 6 -0.000000744 0.000001975 -0.000001131 32 1 0.000000444 -0.000001420 -0.000001967 33 1 0.000000129 -0.000001389 0.000001655 34 1 0.000000470 -0.000002627 0.000000966 35 1 -0.000000233 0.000002051 -0.000002431 36 1 -0.000000100 0.000001478 -0.000002648 37 1 0.000000129 0.000000687 -0.000004017 38 1 -0.000000371 0.000001569 0.000001832 39 1 -0.000000682 0.000002845 0.000000878 40 1 0.000000326 -0.000001598 0.000000181 41 1 -0.000000846 0.000003475 0.000001033 42 1 0.000000316 -0.000003138 0.000003569 43 1 0.000000927 -0.000003728 -0.000002195 44 1 -0.000000614 0.000001035 0.000006181 45 1 0.000000644 -0.000002404 -0.000002488 46 1 -0.000000347 0.000001936 -0.000000784 47 1 0.000000337 -0.000000999 -0.000002307 48 1 -0.000000700 0.000003377 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000091 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -4.55D-12 DEPred=-4.09D-11 R= 1.11D-01 Trust test= 1.11D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.07252536D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981761D-03 Quartic linear search produced a step of -0.46947. Iteration 1 RMS(Cart)= 0.00001472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 -0.00000 0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94887 -0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 0.00000 1.89915 A23 1.87770 0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11378 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13966 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82199 -0.00000 -0.00000 -0.00000 -0.00000 -0.82199 D7 1.30000 0.00000 -0.00000 -0.00000 -0.00000 1.30000 D8 3.02896 0.00000 0.00001 0.00000 0.00001 3.02898 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 0.00001 0.00000 0.00001 -1.01977 D11 1.05768 0.00000 0.00001 0.00000 0.00001 1.05769 D12 3.12694 0.00000 0.00001 0.00000 0.00001 3.12696 D13 1.96665 0.00000 0.00002 0.00001 0.00003 1.96669 D14 -2.23907 0.00000 0.00002 0.00001 0.00003 -2.23903 D15 -0.16980 0.00000 0.00002 0.00001 0.00003 -0.16977 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01908 -0.00000 -0.00001 -0.00000 -0.00001 -3.01910 D19 0.12978 -0.00000 -0.00001 -0.00001 -0.00002 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00001 -0.00000 0.00001 -0.92973 D31 1.22381 0.00000 0.00001 -0.00000 0.00001 1.22381 D32 -3.00990 -0.00000 0.00001 -0.00000 0.00001 -3.00989 D33 -2.99582 0.00000 0.00001 -0.00000 0.00001 -2.99582 D34 -0.84229 0.00000 0.00001 -0.00000 0.00001 -0.84228 D35 1.20719 0.00000 0.00001 -0.00000 0.00001 1.20720 D36 1.16421 0.00000 0.00001 -0.00000 0.00001 1.16422 D37 -2.96543 0.00000 0.00001 -0.00000 0.00001 -2.96543 D38 -0.91596 0.00000 0.00001 -0.00000 0.00001 -0.91595 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04300 0.00000 0.00000 -0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00000 -0.00000 0.00000 0.09973 D50 1.18182 0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 -0.00000 0.00000 -1.95864 D52 -0.93701 -0.00000 0.00000 -0.00000 0.00000 -0.93700 D53 2.20572 -0.00000 0.00000 -0.00000 0.00000 2.20572 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 -0.00000 0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11856 -0.00000 0.00000 -0.00000 0.00000 3.11856 D59 1.02634 -0.00000 0.00000 -0.00000 0.00000 1.02634 D60 -3.12914 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 -0.00000 0.00000 1.05286 D62 -1.03936 -0.00000 0.00000 -0.00000 0.00000 -1.03936 D63 1.86187 0.00000 0.00001 -0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00001 -0.00000 0.00000 -1.28327 D65 -2.25646 0.00000 0.00001 -0.00000 0.00000 -2.25646 D66 0.88157 0.00000 0.00001 -0.00000 0.00000 0.88158 D67 -0.17302 0.00000 0.00001 -0.00000 0.00000 -0.17301 D68 2.96502 0.00000 0.00001 -0.00000 0.00000 2.96503 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95749 -0.00000 -0.00000 0.00000 0.00000 -2.95749 D90 0.18416 0.00000 -0.00000 0.00000 0.00000 0.18417 D91 0.19219 -0.00000 -0.00000 0.00000 0.00000 0.19219 D92 -2.94934 0.00000 -0.00000 0.00000 0.00000 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.897973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758486 -1.549741 2.613167 2 9 0 -3.555817 -0.925796 1.739876 3 9 0 -6.938339 -0.987080 -1.492588 4 8 0 -0.783348 0.307732 -1.220947 5 7 0 -2.204906 2.004744 0.785076 6 7 0 1.569477 -1.036499 0.238552 7 7 0 -1.995513 2.742872 -0.324574 8 7 0 -3.831094 3.466062 0.764893 9 7 0 8.697612 0.778746 -1.731865 10 6 0 -1.506806 -0.179092 -0.116100 11 6 0 -0.867420 -1.537306 0.291558 12 6 0 -1.388689 0.834273 1.047774 13 6 0 -2.976214 -0.397393 -0.489823 14 6 0 -0.783721 -2.490934 -0.902936 15 6 0 0.499037 -1.348818 0.899837 16 6 0 -3.934698 -0.765139 0.452706 17 6 0 -3.419982 -0.236700 -1.803084 18 6 0 2.669538 -0.932270 1.066362 19 6 0 -5.270004 -0.969434 0.152006 20 6 0 -4.751617 -0.432627 -2.158591 21 6 0 -3.307974 2.438354 1.413197 22 6 0 2.416829 -1.173142 2.389465 23 6 0 -5.651468 -0.795735 -1.169801 24 6 0 3.974370 -0.574137 0.479063 25 6 0 -2.994514 3.608088 -0.292213 26 6 0 5.158478 -0.666097 1.222936 27 6 0 4.034985 -0.132630 -0.849044 28 6 0 6.375839 -0.316997 0.660353 29 6 0 5.247869 0.217481 -1.423059 30 6 0 6.421641 0.126943 -0.666868 31 6 0 7.682358 0.487970 -1.256659 32 1 0 -1.519054 -1.968844 1.058457 33 1 0 -0.344519 1.144798 1.133329 34 1 0 -1.720180 0.407365 1.994178 35 1 0 -0.125941 -2.073286 -1.665873 36 1 0 -1.773971 -2.651230 -1.335281 37 1 0 -0.383408 -3.454972 -0.582194 38 1 0 -1.027224 1.242345 -1.341084 39 1 0 -2.694784 0.040906 -2.558920 40 1 0 -5.980317 -1.250657 0.919191 41 1 0 -5.092935 -0.308902 -3.179144 42 1 0 -3.676180 1.985207 2.323168 43 1 0 3.096210 -1.142878 3.228379 44 1 0 -3.115934 4.364886 -1.053806 45 1 0 5.135636 -1.024020 2.246406 46 1 0 3.118272 -0.065547 -1.422786 47 1 0 7.289911 -0.391369 1.238457 48 1 0 5.291620 0.561316 -2.450365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445802 0.000000 3 F 8.741564 4.679107 0.000000 4 O 4.530771 4.239652 6.295574 0.000000 5 N 4.975739 3.365214 6.045176 2.987442 0.000000 6 N 2.561234 5.341804 8.682294 3.077804 4.877891 7 N 5.885691 4.489501 6.301454 2.864042 1.349073 8 N 7.045470 4.507192 5.880618 4.817402 2.186399 9 N 9.345100 12.849318 15.737166 9.506392 11.256242 10 C 3.802515 2.863680 5.661195 1.407507 2.463454 11 C 2.834360 3.114329 6.351534 2.387237 3.818187 12 C 3.569922 2.876333 6.369410 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826756 14 C 3.953129 4.137467 6.363065 2.816676 5.008021 15 C 1.744473 4.162505 7.821069 2.981005 4.309392 16 C 5.225817 1.351358 3.585428 3.726013 3.282514 17 C 6.219883 3.611907 3.610861 2.754474 3.633050 18 C 2.534955 6.261686 9.942964 4.323402 5.697840 19 C 6.537336 2.337022 2.342722 4.862739 4.317561 20 C 7.374202 4.107457 2.352176 4.144209 4.592569 21 C 5.820733 3.389049 5.775529 4.225163 1.341385 22 C 1.715217 6.012956 10.130357 5.046701 5.833821 23 C 7.481102 3.588160 1.340464 4.991878 4.852114 24 C 3.980968 7.643103 11.097078 5.128703 6.702815 25 C 7.009240 5.000055 6.173349 4.079725 2.086802 26 C 4.698244 8.733476 12.402020 6.498169 7.845033 27 C 4.972982 8.059273 11.025338 4.852685 6.795216 28 C 6.073532 10.008686 13.503759 7.428561 8.890176 29 C 6.290370 9.424231 12.245794 6.035277 7.975840 30 C 6.755829 10.317477 13.431751 7.228523 8.947156 31 C 8.189495 11.716422 14.696811 8.467700 10.209177 32 H 2.789258 2.387610 6.069624 3.304503 4.041600 33 H 3.266050 3.868810 7.410723 2.536900 2.078901 34 H 3.218260 2.282882 6.428935 3.350314 2.061191 35 H 4.400738 4.967888 6.900626 2.509858 5.192261 36 H 4.818387 3.950783 5.428152 3.122477 5.134171 37 H 3.891549 4.674711 7.063033 3.837434 5.915724 38 H 5.159517 4.537283 6.319381 0.973350 2.547302 39 H 6.419168 4.489493 4.494617 2.348395 3.908830 40 H 6.954889 2.580167 2.608440 5.832431 4.986918 41 H 8.326444 5.190380 2.590350 4.773606 5.422979 42 H 5.678576 2.971306 5.834052 4.872695 2.128557 43 H 2.451321 6.819987 11.090716 6.078794 6.631674 44 H 7.964964 5.999123 6.591423 4.682883 3.127576 45 H 4.423837 8.706754 12.639712 6.987879 8.074185 46 H 4.905134 7.435450 10.098986 3.924629 6.123478 47 H 6.774302 10.870458 14.500227 8.468466 9.802983 48 H 7.116546 9.901856 12.364739 6.203306 8.291530 6 7 8 9 10 6 N 0.000000 7 N 5.225889 0.000000 8 N 7.050976 2.253730 0.000000 9 N 7.614984 10.962719 13.054652 0.000000 10 C 3.213167 2.969877 4.411985 10.375852 0.000000 11 C 2.488390 4.469019 5.834475 10.047298 1.555552 12 C 3.592405 2.427823 3.601621 10.462454 1.547728 13 C 4.647826 3.293986 4.151074 11.798482 1.531824 14 C 2.992643 5.403301 6.895936 10.063479 2.546875 15 C 1.296411 4.946098 6.476983 8.869556 2.534520 16 C 5.515019 4.082982 4.243967 12.912443 2.561572 17 C 5.450014 3.618418 4.524816 12.160275 2.551367 18 C 1.380677 6.099514 7.854580 6.862604 4.405376 19 C 6.840357 4.972990 4.703160 14.202091 3.854631 20 C 6.787281 4.587321 4.959223 13.510414 3.842506 21 C 6.102781 2.198893 1.322927 12.521175 3.526186 22 C 2.315838 6.493839 7.949716 7.761667 4.760347 23 C 7.360942 5.157727 5.021923 14.446142 4.320736 24 C 2.460718 6.876619 8.793757 5.387720 5.527527 25 C 6.533293 1.321987 1.355548 12.115428 4.072718 26 C 3.739938 8.074370 9.904390 4.831552 6.815878 27 C 2.842283 6.701529 8.799464 4.832192 5.590242 28 C 4.878188 8.967297 10.885952 3.509130 7.921994 29 C 4.226581 7.749249 9.887769 3.508719 6.891374 30 C 5.071181 8.820926 10.877418 2.595980 7.953443 31 C 6.475105 9.980710 12.062972 1.158064 9.283673 32 H 3.328744 4.933563 5.913535 10.941455 2.140781 33 H 3.036785 2.721232 4.204785 9.492285 2.159784 34 H 3.998601 3.302576 3.914425 11.070308 2.200621 35 H 2.752491 5.337579 7.093740 9.273270 2.810080 36 H 4.032735 5.492444 6.787027 11.026154 2.769340 37 H 3.215026 6.409253 7.848687 10.085189 3.494375 38 H 3.798847 2.054862 4.152318 9.743719 1.936768 39 H 5.212540 3.575178 4.906182 11.446184 2.725264 40 H 7.583437 5.777013 5.185596 15.052847 4.715123 41 H 7.523149 5.201530 5.603394 13.908875 4.717988 42 H 6.402598 3.226334 2.155260 13.077063 3.916683 43 H 3.358764 7.324491 8.677478 7.724790 5.770804 44 H 7.266239 2.101917 2.151048 12.364467 4.910838 45 H 4.092569 8.464791 10.136960 5.635981 7.100518 46 H 2.470134 5.936673 8.096412 5.651318 4.807459 47 H 5.842891 9.923993 11.780526 3.489070 8.902927 48 H 4.861856 7.898132 10.099472 3.487736 7.226035 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902340 3.059510 0.000000 15 C 1.507560 2.889858 3.861830 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839895 4.494286 17 C 3.548897 3.660673 1.395495 3.583533 4.888895 18 C 3.671031 4.426084 5.880673 4.269961 2.216375 19 C 4.441249 4.372684 2.449622 4.853308 5.829666 20 C 4.723402 4.816129 2.436818 4.643005 6.145140 21 C 4.797943 2.527898 3.431183 6.002850 5.394400 22 C 3.914093 4.506863 6.162548 4.777028 2.434704 23 C 5.056936 5.074037 2.788912 5.161383 6.512911 24 C 4.940221 5.573997 7.020013 5.312575 3.585403 25 C 5.598250 3.473944 4.010395 6.516031 6.180356 26 C 6.159377 6.719165 8.317389 6.569558 4.720264 27 C 5.225673 5.826581 7.025385 5.365112 4.128029 28 C 7.354588 7.858970 9.422858 7.643898 5.971500 29 C 6.589078 7.108400 8.299671 6.632203 5.513669 30 C 7.537819 8.027550 9.414135 7.669827 6.301561 31 C 8.921739 9.365588 10.722736 8.981842 7.721682 32 H 1.094982 2.806167 2.643850 2.158786 2.117141 33 H 2.859316 1.092719 3.455256 4.190205 2.642769 34 H 2.721738 1.089870 2.897502 4.203613 3.034252 35 H 2.160695 4.172806 3.509382 1.090494 2.738306 36 H 2.170084 4.239826 2.690718 1.092343 3.443631 37 H 2.162210 4.697341 4.009983 1.092015 2.722316 38 H 3.227618 2.450270 2.685508 3.766781 3.750377 39 H 3.735671 3.917085 2.133652 3.578360 4.908648 40 H 5.159245 5.044454 3.426079 5.644736 6.480126 41 H 5.604437 5.735427 3.423563 5.339636 6.999261 42 H 4.942132 2.860751 3.752287 6.229760 5.529379 43 H 4.948824 5.364558 7.159267 5.825709 3.494257 44 H 6.457685 4.457044 4.797594 7.243221 7.037837 45 H 6.334159 6.888888 8.583805 6.863598 4.839090 46 H 4.581571 5.217857 6.174407 4.623667 3.728506 47 H 8.291673 8.766793 10.410586 8.612623 6.866393 48 H 7.060888 7.545728 8.551019 6.972842 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634790 6.767554 0.000000 19 C 1.383907 2.789598 7.992106 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402601 4.184845 6.871103 4.129550 4.804613 22 C 6.652773 7.247258 1.368387 8.008440 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911417 7.745869 1.475047 9.258599 9.117022 25 C 4.534751 4.152849 7.385260 5.131169 4.785202 26 C 9.126276 9.106654 2.508024 10.487714 10.473739 27 C 8.100028 7.516485 2.484482 9.396018 8.888716 28 C 10.322360 10.101142 3.778898 11.675176 11.479551 29 C 9.423565 8.688057 3.763899 10.701179 10.047555 30 C 10.454808 9.913665 4.266649 11.771455 11.286277 31 C 11.808819 11.139375 5.704548 13.109998 12.500589 32 H 2.766075 3.847371 4.314957 3.986238 4.812361 33 H 4.123165 4.470965 3.661043 5.449163 5.722545 34 H 2.941936 4.209910 4.682423 4.229707 5.209672 35 H 4.550412 3.773934 4.072068 5.566377 4.932688 36 H 3.379789 2.959416 5.335493 4.154840 3.803474 37 H 4.573607 4.590058 4.289783 5.531344 5.540835 38 H 3.962459 2.850668 4.918414 5.012232 4.164727 39 H 3.355144 1.083636 6.547190 3.873198 2.148269 40 H 2.153577 3.872235 8.656964 1.082684 3.413447 41 H 3.839271 2.167378 8.869549 3.400619 1.083205 42 H 3.336145 4.693449 7.096434 3.998015 5.204676 43 H 7.568402 8.282363 2.213758 8.915587 9.545276 44 H 5.408985 4.672094 8.125679 5.877838 5.187691 45 H 9.249612 9.498254 2.735427 10.614463 10.840272 46 H 7.331527 6.551540 2.673655 8.582549 7.912731 47 H 11.258284 11.134482 4.655109 12.620063 12.511596 48 H 9.762799 8.771990 4.633949 10.984690 10.096517 21 22 23 24 25 21 C 0.000000 22 C 6.838814 0.000000 23 C 4.756383 8.826564 0.000000 24 C 7.936009 2.536607 9.768552 0.000000 25 C 2.091640 7.702869 5.217588 8.164019 0.000000 26 C 9.019680 3.022338 11.072350 1.401398 9.329288 27 C 8.102268 3.766834 9.714420 1.400883 7.982285 28 C 10.096285 4.404155 12.175170 2.421992 10.203783 29 C 9.283269 4.948128 10.949260 2.422092 8.983980 30 C 10.214436 5.202876 12.118755 2.791739 10.046029 31 C 11.476913 6.616594 13.395759 4.229655 11.165164 32 H 4.769640 4.230355 4.839231 5.697246 5.924817 33 H 3.245563 3.817823 6.101949 4.694209 3.888758 34 H 2.642640 4.446245 5.187797 5.973844 4.134748 35 H 6.321464 4.870494 5.692949 4.864232 6.511042 36 H 5.984243 5.798386 4.301770 6.375702 6.461949 37 H 6.875025 4.677481 5.930369 5.330638 7.535834 38 H 3.770720 5.622551 5.056357 5.623920 3.250708 39 H 4.679902 7.217272 3.372181 7.354266 4.237050 40 H 4.581950 8.525244 2.163095 9.987351 5.830088 41 H 5.641196 9.388976 2.141594 9.781045 5.299109 42 H 1.081186 6.863259 4.882236 8.275378 3.152559 43 H 7.558683 1.079931 9.797263 2.941661 8.489003 44 H 3.136003 8.552038 5.751035 8.775879 1.080514 45 H 9.163887 2.726649 11.317428 2.162044 9.695377 46 H 7.457142 4.031383 8.803722 2.146765 7.220799 47 H 10.970554 5.067832 13.169757 3.406303 11.140378 48 H 9.612669 5.890393 11.101018 3.406752 9.088479 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152852 8.075669 7.531878 8.391883 33 H 5.793992 4.974101 6.893748 6.218508 7.075144 34 H 7.004503 6.441849 8.237069 7.763199 8.570242 35 H 6.184698 4.663331 7.125239 5.846743 6.979244 36 H 7.651410 6.350098 8.709225 7.585740 8.679463 37 H 6.461332 5.534560 7.555013 6.775341 7.690642 38 H 6.962705 5.268644 7.825767 6.358762 7.562028 39 H 8.745056 6.945759 9.631615 8.025403 9.311093 40 H 11.158258 10.231467 12.394084 11.563465 12.578630 41 H 11.162319 9.422279 12.094403 10.502054 11.793513 42 H 9.289301 8.602920 10.445487 9.838584 10.693898 43 H 2.915832 4.304333 4.246506 5.302461 5.276731 44 H 9.947876 8.450161 10.721573 9.342939 10.443908 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400847 3.328649 0.000000 34 H 9.948978 2.561716 1.782501 0.000000 35 H 8.227821 3.061642 4.270758 4.700127 0.000000 36 H 9.964082 2.502122 4.748389 4.521414 1.777446 37 H 9.003237 2.487972 4.909421 4.831387 1.774742 38 H 8.742599 4.038741 2.568720 3.507328 3.451261 39 H 10.468086 4.301959 4.513870 4.670637 3.444748 40 H 13.943667 4.520846 6.127502 4.696105 6.452363 41 H 12.943689 5.786647 6.577090 6.217055 5.483982 42 H 12.003053 4.678376 3.636203 2.534514 6.707310 43 H 6.618761 5.166376 4.632636 5.208082 5.933096 44 H 11.474962 6.864970 4.778417 5.186551 7.124938 45 H 4.587305 6.825600 5.997900 7.008187 6.640111 46 H 4.600529 5.593201 4.470971 5.942214 3.822960 47 H 2.674482 8.950905 7.788157 9.076940 8.139954 48 H 2.673190 8.068384 6.704430 8.303192 6.075074 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964542 4.801584 0.000000 39 H 3.097222 4.633689 2.389003 0.000000 40 H 4.973690 6.199883 5.988075 4.955817 0.000000 41 H 4.461149 6.230694 4.723859 2.501634 4.297755 42 H 6.204772 6.991354 4.582091 5.345861 4.213195 43 H 6.842571 5.654554 6.600908 8.272230 9.366286 44 H 7.148844 8.296946 3.767692 4.597776 6.605432 45 H 7.951035 6.661107 7.482468 9.248821 11.197199 46 H 5.534208 4.945357 4.347688 5.923998 9.469618 47 H 9.689430 8.460511 8.859898 10.691168 13.301852 48 H 7.841329 7.199068 6.451518 8.004077 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127443 0.000000 43 H 10.431393 7.514626 0.000000 44 H 5.501808 4.169017 9.341484 0.000000 45 H 11.600502 9.311791 2.266640 10.393272 0.000000 46 H 8.400472 8.025107 4.774356 7.657036 4.295509 47 H 13.147505 11.272971 4.702307 11.668678 2.461120 48 H 10.446405 10.258437 6.322361 9.332978 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5904295619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000835 -0.000003194 -0.000002027 2 9 0.000000485 -0.000002407 -0.000000113 3 9 -0.000000394 0.000001278 0.000000693 4 8 -0.000000410 0.000001464 0.000000709 5 7 -0.000000083 -0.000000981 0.000002965 6 7 -0.000000002 -0.000000257 -0.000001621 7 7 -0.000000291 0.000000063 0.000004423 8 7 -0.000000382 -0.000001100 0.000005318 9 7 -0.000000495 0.000002745 -0.000001234 10 6 -0.000000111 -0.000000033 0.000000400 11 6 0.000000164 -0.000000400 -0.000001514 12 6 0.000000141 -0.000001214 0.000001506 13 6 -0.000000244 0.000000309 0.000000292 14 6 -0.000000055 0.000001018 -0.000002738 15 6 0.000000358 -0.000001037 -0.000001700 16 6 0.000000356 -0.000000808 0.000000011 17 6 -0.000000288 0.000001923 0.000000984 18 6 0.000000314 -0.000001144 -0.000001726 19 6 0.000000140 -0.000000617 0.000000369 20 6 -0.000000507 0.000002278 0.000000760 21 6 0.000000690 -0.000002394 0.000003970 22 6 0.000000706 -0.000002752 -0.000001819 23 6 -0.000000256 0.000000950 0.000000661 24 6 0.000000192 -0.000000287 -0.000001705 25 6 -0.000000221 0.000000148 0.000005075 26 6 0.000000454 -0.000001126 -0.000002018 27 6 -0.000000238 0.000001326 -0.000001157 28 6 0.000000225 -0.000000320 -0.000001983 29 6 -0.000000377 0.000002104 -0.000000982 30 6 -0.000000116 0.000001274 -0.000001395 31 6 -0.000000443 0.000002075 -0.000001272 32 1 0.000000478 -0.000001432 -0.000001957 33 1 0.000000153 -0.000001460 0.000001609 34 1 0.000000535 -0.000002562 0.000000968 35 1 -0.000000284 0.000001993 -0.000002393 36 1 -0.000000121 0.000001473 -0.000002663 37 1 0.000000115 0.000000651 -0.000004027 38 1 -0.000000389 0.000001497 0.000001860 39 1 -0.000000711 0.000002893 0.000000859 40 1 0.000000320 -0.000001602 0.000000141 41 1 -0.000000837 0.000003484 0.000001031 42 1 0.000000388 -0.000003113 0.000003474 43 1 0.000000939 -0.000003726 -0.000002104 44 1 -0.000000638 0.000001085 0.000006228 45 1 0.000000644 -0.000002376 -0.000002490 46 1 -0.000000377 0.000001938 -0.000000781 47 1 0.000000325 -0.000000981 -0.000002295 48 1 -0.000000688 0.000003357 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000060 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= -7.28D-12 DEPred=-2.90D-11 R= 2.51D-01 Trust test= 2.51D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.87525360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981777D-03 Skip linear search -- no minimum in search direction. 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 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11378 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13966 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82199 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.30000 -0.00000 0.00000 0.00000 0.00000 1.30000 D8 3.02898 -0.00000 0.00000 -0.00001 -0.00001 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 -0.00001 -0.00001 -1.01978 D11 1.05769 -0.00000 0.00000 -0.00001 -0.00001 1.05768 D12 3.12696 -0.00000 0.00000 -0.00001 -0.00001 3.12694 D13 1.96669 -0.00000 0.00000 -0.00003 -0.00003 1.96666 D14 -2.23903 -0.00000 0.00000 -0.00003 -0.00003 -2.23906 D15 -0.16977 -0.00000 0.00000 -0.00003 -0.00003 -0.16980 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00001 0.00001 -3.01909 D19 0.12976 -0.00000 0.00000 0.00001 0.00001 0.12977 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92973 0.00000 0.00000 -0.00001 -0.00001 -0.92973 D31 1.22381 -0.00000 0.00000 -0.00001 -0.00001 1.22381 D32 -3.00989 0.00000 0.00000 -0.00001 -0.00001 -3.00990 D33 -2.99582 -0.00000 0.00000 -0.00001 -0.00001 -2.99582 D34 -0.84228 -0.00000 0.00000 -0.00001 -0.00001 -0.84228 D35 1.20720 -0.00000 0.00000 -0.00001 -0.00001 1.20719 D36 1.16422 0.00000 0.00000 -0.00001 -0.00001 1.16421 D37 -2.96543 -0.00000 0.00000 -0.00001 -0.00001 -2.96543 D38 -0.91595 -0.00000 0.00000 -0.00001 -0.00001 -0.91596 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04300 D49 0.09973 -0.00000 0.00000 -0.00000 -0.00000 0.09973 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95864 0.00000 0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93701 D53 2.20572 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08751 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06344 D58 3.11856 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02634 -0.00000 0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12914 D61 1.05286 0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03936 -0.00000 0.00000 -0.00000 -0.00000 -1.03936 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86187 D64 -1.28327 -0.00000 0.00000 -0.00001 -0.00001 -1.28328 D65 -2.25646 -0.00000 0.00000 -0.00000 -0.00000 -2.25646 D66 0.88158 -0.00000 0.00000 -0.00001 -0.00001 0.88157 D67 -0.17301 -0.00000 0.00000 -0.00000 -0.00000 -0.17302 D68 2.96503 -0.00000 0.00000 -0.00001 -0.00001 2.96502 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 -0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 0.00000 -0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000015 0.000004 NO Predicted change in Energy=-8.473771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758492 -1.549731 2.613173 2 9 0 -3.555820 -0.925806 1.739874 3 9 0 -6.938332 -0.987080 -1.492602 4 8 0 -0.783344 0.307743 -1.220933 5 7 0 -2.204918 2.004746 0.785086 6 7 0 1.569480 -1.036495 0.238555 7 7 0 -1.995513 2.742883 -0.324555 8 7 0 -3.831126 3.466041 0.764878 9 7 0 8.697617 0.778723 -1.731881 10 6 0 -1.506805 -0.179086 -0.116091 11 6 0 -0.867417 -1.537299 0.291565 12 6 0 -1.388697 0.834278 1.047786 13 6 0 -2.976211 -0.397390 -0.489821 14 6 0 -0.783718 -2.490925 -0.902929 15 6 0 0.499040 -1.348810 0.899843 16 6 0 -3.934697 -0.765144 0.452703 17 6 0 -3.419975 -0.236689 -1.803082 18 6 0 2.669543 -0.932265 1.066363 19 6 0 -5.270002 -0.969441 0.151997 20 6 0 -4.751609 -0.432617 -2.158594 21 6 0 -3.308005 2.438337 1.413187 22 6 0 2.416835 -1.173134 2.389468 23 6 0 -5.651462 -0.795734 -1.169809 24 6 0 3.974374 -0.574138 0.479061 25 6 0 -2.994526 3.608085 -0.292210 26 6 0 5.158483 -0.666094 1.222933 27 6 0 4.034989 -0.132640 -0.849050 28 6 0 6.375844 -0.316999 0.660346 29 6 0 5.247873 0.217466 -1.423068 30 6 0 6.421645 0.126931 -0.666878 31 6 0 7.682363 0.487952 -1.256672 32 1 0 -1.519050 -1.968839 1.058465 33 1 0 -0.344529 1.144806 1.133347 34 1 0 -1.720191 0.407367 1.994187 35 1 0 -0.125941 -2.073274 -1.665868 36 1 0 -1.773969 -2.651224 -1.335272 37 1 0 -0.383401 -3.454963 -0.582189 38 1 0 -1.027218 1.242358 -1.341068 39 1 0 -2.694776 0.040924 -2.558914 40 1 0 -5.980317 -1.250670 0.919178 41 1 0 -5.092924 -0.308887 -3.179147 42 1 0 -3.676223 1.985179 2.323147 43 1 0 3.096217 -1.142870 3.228381 44 1 0 -3.115941 4.364887 -1.053801 45 1 0 5.135642 -1.024009 2.246406 46 1 0 3.118276 -0.065560 -1.422791 47 1 0 7.289917 -0.391369 1.238450 48 1 0 5.291624 0.561293 -2.450377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445810 0.000000 3 F 8.741572 4.679107 0.000000 4 O 4.530766 4.239651 6.295574 0.000000 5 N 4.975742 3.365218 6.045172 2.987441 0.000000 6 N 2.561234 5.341808 8.682293 3.077802 4.877901 7 N 5.885688 4.489510 6.301462 2.864044 1.349073 8 N 7.045477 4.507186 5.880581 4.817392 2.186399 9 N 9.345100 12.849328 15.737161 9.506394 11.256266 10 C 3.802515 2.863679 5.661194 1.407507 2.463453 11 C 2.834360 3.114326 6.351535 2.387237 3.818187 12 C 3.569924 2.876335 6.369409 2.406403 1.450939 13 C 4.990438 2.363622 4.129372 2.416692 2.826754 14 C 3.953130 4.137458 6.363061 2.816678 5.008020 15 C 1.744473 4.162509 7.821071 2.981001 4.309396 16 C 5.225824 1.351358 3.585428 3.726013 3.282515 17 C 6.219885 3.611906 3.610862 2.754474 3.633044 18 C 2.534955 6.261693 9.942966 4.323399 5.697852 19 C 6.537344 2.337022 2.342722 4.862739 4.317561 20 C 7.374206 4.107456 2.352177 4.144209 4.592562 21 C 5.820743 3.389040 5.775497 4.225154 1.341384 22 C 1.715217 6.012966 10.130362 5.046696 5.833830 23 C 7.481108 3.588159 1.340464 4.991878 4.852110 24 C 3.980968 7.643111 11.097078 5.128702 6.702831 25 C 7.009241 5.000059 6.173338 4.079719 2.086802 26 C 4.698244 8.733485 12.402021 6.498166 7.845048 27 C 4.972983 8.059281 11.025334 4.852687 6.795237 28 C 6.073533 10.008695 13.503758 7.428560 8.890193 29 C 6.290371 9.424239 12.245790 6.035279 7.975864 30 C 6.755829 10.317486 13.431747 7.228523 8.947177 31 C 8.189495 11.716431 14.696806 8.467701 10.209200 32 H 2.789259 2.387607 6.069630 3.304503 4.041600 33 H 3.266048 3.868811 7.410721 2.536901 2.078900 34 H 3.218267 2.282884 6.428933 3.350314 2.061191 35 H 4.400740 4.967880 6.900617 2.509859 5.192261 36 H 4.818388 3.950770 5.428147 3.122482 5.134169 37 H 3.891551 4.674703 7.063032 3.837435 5.915724 38 H 5.159509 4.537285 6.319385 0.973350 2.547301 39 H 6.419169 4.489492 4.494617 2.348395 3.908823 40 H 6.954898 2.580167 2.608440 5.832431 4.986919 41 H 8.326448 5.190380 2.590350 4.773606 5.422972 42 H 5.678592 2.971286 5.834006 4.872683 2.128557 43 H 2.451321 6.819998 11.090723 6.078789 6.631683 44 H 7.964963 5.999128 6.591416 4.682879 3.127576 45 H 4.423837 8.706763 12.639715 6.987875 8.074195 46 H 4.905134 7.435457 10.098982 3.924632 6.123502 47 H 6.774302 10.870467 14.500227 8.468463 9.802999 48 H 7.116546 9.901865 12.364733 6.203310 8.291556 6 7 8 9 10 6 N 0.000000 7 N 5.225893 0.000000 8 N 7.050985 2.253730 0.000000 9 N 7.614984 10.962733 13.054688 0.000000 10 C 3.213169 2.969881 4.411974 10.375857 0.000000 11 C 2.488390 4.469022 5.834466 10.047297 1.555552 12 C 3.592416 2.427822 3.601621 10.462475 1.547729 13 C 4.647827 3.293994 4.151054 11.798484 1.531824 14 C 2.992640 5.403306 6.895921 10.063472 2.546875 15 C 1.296411 4.946099 6.476985 8.869556 2.534520 16 C 5.515021 4.082991 4.243949 12.912448 2.561572 17 C 5.450012 3.618423 4.524784 12.160270 2.551367 18 C 1.380677 6.099517 7.854596 6.862604 4.405379 19 C 6.840358 4.973000 4.703136 14.202093 3.854631 20 C 6.787279 4.587327 4.959185 13.510407 3.842506 21 C 6.102792 2.198893 1.322927 12.521211 3.526175 22 C 2.315838 6.493837 7.949733 7.761668 4.760348 23 C 7.360941 5.157735 5.021889 14.446138 4.320736 24 C 2.460718 6.876625 8.793780 5.387720 5.527531 25 C 6.533298 1.321987 1.355549 12.115451 4.072714 26 C 3.739939 8.074373 9.904414 4.831552 6.815881 27 C 2.842283 6.701543 8.799490 4.832192 5.590248 28 C 4.878188 8.967303 10.885980 3.509129 7.921997 29 C 4.226581 7.749264 9.887799 3.508719 6.891380 30 C 5.071181 8.820937 10.877449 2.595980 7.953448 31 C 6.475105 9.980723 12.063006 1.158064 9.283678 32 H 3.328743 4.933566 5.913527 10.941454 2.140781 33 H 3.036801 2.721226 4.204789 9.492311 2.159785 34 H 3.998614 3.302575 3.914426 11.070331 2.200621 35 H 2.752488 5.337583 7.093725 9.273264 2.810080 36 H 4.032732 5.492451 6.787006 11.026148 2.769341 37 H 3.215019 6.409256 7.848674 10.085176 3.494375 38 H 3.798844 2.054864 4.152309 9.743722 1.936769 39 H 5.212537 3.575180 4.906150 11.446176 2.725264 40 H 7.583439 5.777024 5.185575 15.052850 4.715122 41 H 7.523146 5.201533 5.603352 13.908864 4.717988 42 H 6.402612 3.226333 2.155260 13.077106 3.916669 43 H 3.358765 7.324490 8.677499 7.724791 5.770805 44 H 7.266242 2.101917 2.151048 12.364486 4.910835 45 H 4.092570 8.464790 10.136981 5.635981 7.100520 46 H 2.470133 5.936691 8.096436 5.651319 4.807466 47 H 5.842891 9.923997 11.780555 3.489069 8.902930 48 H 4.861855 7.898152 10.099504 3.487736 7.226043 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902341 3.059506 0.000000 15 C 1.507560 2.889863 3.861831 2.489956 0.000000 16 C 3.167080 3.065027 1.393661 3.839887 4.494288 17 C 3.548899 3.660670 1.395495 3.583533 4.888895 18 C 3.671030 4.426097 5.880675 4.269958 2.216375 19 C 4.441249 4.372684 2.449622 4.853301 5.829669 20 C 4.723404 4.816126 2.436818 4.643004 6.145141 21 C 4.797935 2.527897 3.431162 6.002836 5.394404 22 C 3.914093 4.506871 6.162551 4.777027 2.434704 23 C 5.056937 5.074035 2.788912 5.161379 6.512913 24 C 4.940221 5.574013 7.020015 5.312571 3.585404 25 C 5.598246 3.473944 4.010389 6.516025 6.180356 26 C 6.159377 6.719179 8.317390 6.569555 4.720265 27 C 5.225673 5.826601 7.025387 5.365104 4.128029 28 C 7.354588 7.858985 9.422860 7.643894 5.971500 29 C 6.589078 7.108420 8.299672 6.632195 5.513669 30 C 7.537819 8.027569 9.414136 7.669820 6.301561 31 C 8.921739 9.365607 10.722737 8.981835 7.721682 32 H 1.094982 2.806166 2.643853 2.158786 2.117141 33 H 2.859318 1.092719 3.455256 4.190209 2.642774 34 H 2.721740 1.089870 2.897502 4.203613 3.034260 35 H 2.160695 4.172809 3.509375 1.090494 2.738306 36 H 2.170084 4.239826 2.690714 1.092343 3.443630 37 H 2.162210 4.697342 4.009981 1.092015 2.722315 38 H 3.227618 2.450269 2.685510 3.766784 3.750372 39 H 3.735674 3.917083 2.133652 3.578364 4.908647 40 H 5.159244 5.044454 3.426079 5.644728 6.480129 41 H 5.604440 5.735424 3.423563 5.339637 6.999262 42 H 4.942121 2.860751 3.752258 6.229741 5.529385 43 H 4.948824 5.364566 7.159270 5.825708 3.494257 44 H 6.457682 4.457044 4.797591 7.243216 7.037836 45 H 6.334160 6.888898 8.583807 6.863597 4.839091 46 H 4.581570 5.217879 6.174408 4.623657 3.728505 47 H 8.291673 8.766807 10.410588 8.612620 6.866393 48 H 7.060887 7.545750 8.551020 6.972833 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634794 6.767552 0.000000 19 C 1.383907 2.789598 7.992109 0.000000 20 C 2.756228 1.392130 8.107002 2.428115 0.000000 21 C 3.402582 4.184816 6.871122 4.129526 4.804580 22 C 6.652780 7.247258 1.368388 8.008447 8.521727 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911421 7.745866 1.475047 9.258602 9.117019 25 C 4.534749 4.152834 7.385268 5.131165 4.785186 26 C 9.126281 9.106652 2.508025 10.487718 10.473737 27 C 8.100032 7.516481 2.484482 9.396019 8.888711 28 C 10.322365 10.101139 3.778898 11.675180 11.479547 29 C 9.423568 8.688052 3.763899 10.701180 10.047549 30 C 10.454812 9.913661 4.266649 11.771457 11.286271 31 C 11.808823 11.139371 5.704549 13.110000 12.500583 32 H 2.766077 3.847376 4.314957 3.986241 4.812368 33 H 4.123165 4.470963 3.661058 5.449162 5.722542 34 H 2.941937 4.209908 4.682439 4.229707 5.209670 35 H 4.550404 3.773928 4.072066 5.566367 4.932681 36 H 3.379778 2.959419 5.335491 4.154830 3.803474 37 H 4.573602 4.590059 4.289777 5.531339 5.540836 38 H 3.962462 2.850670 4.918409 5.012236 4.164730 39 H 3.355144 1.083635 6.547186 3.873198 2.148269 40 H 2.153577 3.872235 8.656969 1.082684 3.413447 41 H 3.839270 2.167378 8.869546 3.400619 1.083205 42 H 3.336113 4.693413 7.096459 3.997975 5.204633 43 H 7.568410 8.282363 2.213758 8.915595 9.545278 44 H 5.408986 4.672083 8.125684 5.877838 5.187680 45 H 9.249618 9.498252 2.735427 10.614468 10.840272 46 H 7.331529 6.551536 2.673655 8.582549 7.912725 47 H 11.258289 11.134479 4.655109 12.620067 12.511593 48 H 9.762802 8.771985 4.633949 10.984690 10.096510 21 22 23 24 25 21 C 0.000000 22 C 6.838833 0.000000 23 C 4.756351 8.826568 0.000000 24 C 7.936034 2.536608 9.768552 0.000000 25 C 2.091640 7.702875 5.217578 8.164032 0.000000 26 C 9.019706 3.022338 11.072351 1.401398 9.329300 27 C 8.102295 3.766835 9.714418 1.400883 7.982304 28 C 10.096315 4.404155 12.175170 2.421992 10.203798 29 C 9.283300 4.948128 10.949257 2.422092 8.984001 30 C 10.214468 5.202876 12.118753 2.791739 10.046049 31 C 11.476948 6.616595 13.395756 4.229655 11.165186 32 H 4.769631 4.230355 4.839236 5.697246 5.924815 33 H 3.245569 3.817830 6.101948 4.694229 3.888758 34 H 2.642641 4.446259 5.187795 5.973863 4.134748 35 H 6.321451 4.870494 5.692940 4.864228 6.511034 36 H 5.984223 5.798385 4.301764 6.375699 6.461942 37 H 6.875013 4.677479 5.930368 5.330629 7.535828 38 H 3.770712 5.622544 5.056360 5.623918 3.250703 39 H 4.679874 7.217270 3.372181 7.354261 4.237032 40 H 4.581929 8.525252 2.163095 9.987356 5.830087 41 H 5.641162 9.388977 2.141594 9.781040 5.299090 42 H 1.081186 6.863287 4.882192 8.275409 3.152559 43 H 7.558706 1.079931 9.797269 2.941662 8.489010 44 H 3.136003 8.552040 5.751029 8.775887 1.080514 45 H 9.163910 2.726649 11.317431 2.162044 9.695385 46 H 7.457167 4.031384 8.803718 2.146765 7.220819 47 H 10.970584 5.067832 13.169758 3.406303 11.140391 48 H 9.612701 5.890394 11.101013 3.406752 9.088504 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152851 8.075669 7.531877 8.391883 33 H 5.794009 4.974127 6.893767 6.218535 7.075168 34 H 7.004521 6.441871 8.237089 7.763222 8.570263 35 H 6.184697 4.663324 7.125236 5.846736 6.979239 36 H 7.651408 6.350091 8.709222 7.585733 8.679457 37 H 6.461326 5.534547 7.555005 6.775327 7.690630 38 H 6.962700 5.268647 7.825764 6.358765 7.562029 39 H 8.745052 6.945753 9.631609 8.025396 9.311087 40 H 11.158265 10.231470 12.394090 11.563468 12.578634 41 H 11.162314 9.422272 12.094396 10.502045 11.793504 42 H 9.289336 8.602952 10.445525 9.838619 10.693936 43 H 2.915832 4.304335 4.246506 5.302463 5.276732 44 H 9.947883 8.450175 10.721583 9.342957 10.443923 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400872 3.328647 0.000000 34 H 9.949000 2.561715 1.782501 0.000000 35 H 8.227815 3.061641 4.270765 4.700130 0.000000 36 H 9.964076 2.502121 4.748392 4.521412 1.777446 37 H 9.003224 2.487973 4.909425 4.831388 1.774742 38 H 8.742600 4.038742 2.568717 3.507328 3.451262 39 H 10.468079 4.301965 4.513868 4.670635 3.444747 40 H 13.943671 4.520848 6.127502 4.696105 6.452353 41 H 12.943679 5.786655 6.577088 6.217052 5.483976 42 H 12.003094 4.678362 3.636211 2.534515 6.707294 43 H 6.618762 5.166377 4.632642 5.208096 5.933096 44 H 11.474979 6.864969 4.778416 5.186551 7.124931 45 H 4.587305 6.825601 5.997911 7.008202 6.640113 46 H 4.600529 5.593200 4.471000 5.942235 3.822950 47 H 2.674482 8.950905 7.788174 9.076958 8.139952 48 H 2.673190 8.068383 6.704460 8.303216 6.075064 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964549 4.801585 0.000000 39 H 3.097232 4.633694 2.389004 0.000000 40 H 4.973677 6.199877 5.988078 4.955817 0.000000 41 H 4.461153 6.230698 4.723860 2.501634 4.297755 42 H 6.204743 6.991337 4.582082 5.345829 4.213158 43 H 6.842570 5.654552 6.600901 8.272228 9.366297 44 H 7.148841 8.296941 3.767688 4.597760 6.605435 45 H 7.951035 6.661105 7.482461 9.248817 11.197207 46 H 5.534200 4.945341 4.347694 5.923992 9.469619 47 H 9.689428 8.460505 8.859893 10.691162 13.301858 48 H 7.841321 7.199051 6.451525 8.004070 11.903519 41 42 43 44 45 41 H 0.000000 42 H 6.127399 0.000000 43 H 10.431394 7.514659 0.000000 44 H 5.501792 4.169017 9.341487 0.000000 45 H 11.600499 9.311824 2.266639 10.393275 0.000000 46 H 8.400464 8.025135 4.774357 7.657053 4.295509 47 H 13.147498 11.273011 4.702307 11.668687 2.461120 48 H 10.446394 10.258472 6.322363 9.333000 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894092 0.0617286 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905148041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003129 -0.000001921 2 9 0.000000502 -0.000002409 -0.000000091 3 9 -0.000000271 0.000001286 0.000000731 4 8 -0.000000271 0.000001394 0.000000644 5 7 0.000000020 -0.000001218 0.000002927 6 7 0.000000508 -0.000000082 -0.000001518 7 7 -0.000000399 0.000000026 0.000003484 8 7 0.000000244 -0.000001166 0.000005327 9 7 -0.000000438 0.000002805 -0.000001245 10 6 0.000000140 -0.000000012 0.000000289 11 6 0.000000105 -0.000000412 -0.000001580 12 6 0.000000258 -0.000001440 0.000001485 13 6 -0.000000154 0.000000397 0.000000452 14 6 -0.000000068 0.000000945 -0.000002784 15 6 0.000000200 -0.000001168 -0.000001597 16 6 0.000000110 -0.000000906 0.000000390 17 6 -0.000000585 0.000001933 0.000000519 18 6 0.000000406 -0.000001091 -0.000001656 19 6 0.000000064 -0.000000571 0.000000221 20 6 -0.000000530 0.000002238 0.000000843 21 6 0.000000065 -0.000001803 0.000004186 22 6 0.000000806 -0.000002761 -0.000002203 23 6 -0.000000228 0.000000993 0.000000590 24 6 0.000000037 -0.000000339 -0.000001620 25 6 -0.000000443 0.000000128 0.000005605 26 6 0.000000229 -0.000001138 -0.000002110 27 6 -0.000000235 0.000001279 -0.000001016 28 6 0.000000202 -0.000000348 -0.000001889 29 6 -0.000000433 0.000002098 -0.000000956 30 6 -0.000000120 0.000001321 -0.000001487 31 6 -0.000000447 0.000002037 -0.000001283 32 1 0.000000397 -0.000001421 -0.000001885 33 1 0.000000253 -0.000001411 0.000001606 34 1 0.000000447 -0.000002656 0.000001086 35 1 -0.000000254 0.000002038 -0.000002401 36 1 -0.000000154 0.000001474 -0.000002663 37 1 0.000000111 0.000000681 -0.000004001 38 1 -0.000000494 0.000001577 0.000001930 39 1 -0.000000626 0.000002875 0.000000859 40 1 0.000000354 -0.000001580 0.000000161 41 1 -0.000000798 0.000003457 0.000001086 42 1 0.000000451 -0.000003120 0.000003559 43 1 0.000000909 -0.000003724 -0.000002153 44 1 -0.000000584 0.000000961 0.000006266 45 1 0.000000673 -0.000002399 -0.000002510 46 1 -0.000000346 0.000001960 -0.000000785 47 1 0.000000381 -0.000000996 -0.000002284 48 1 -0.000000679 0.000003399 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000114 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 3.05D-11 DEPred=-8.47D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.83542864D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84888 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94887 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00002 -0.00002 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00002 -0.00002 -0.82201 D7 1.30000 0.00000 0.00000 -0.00002 -0.00002 1.29998 D8 3.02897 0.00000 0.00000 0.00004 0.00004 3.02901 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 0.00000 0.00004 0.00004 -1.01974 D11 1.05768 0.00000 0.00000 0.00004 0.00004 1.05773 D12 3.12694 0.00000 0.00000 0.00004 0.00004 3.12699 D13 1.96666 0.00000 0.00000 0.00010 0.00010 1.96676 D14 -2.23906 0.00000 0.00000 0.00010 0.00010 -2.23896 D15 -0.16980 0.00000 0.00000 0.00010 0.00010 -0.16970 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 -0.00000 0.00000 -0.00004 -0.00004 -3.01913 D19 0.12977 -0.00000 0.00000 -0.00005 -0.00005 0.12972 D20 -0.00441 -0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00731 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00000 0.00002 0.00002 -0.92971 D31 1.22381 0.00000 0.00000 0.00002 0.00002 1.22383 D32 -3.00990 0.00000 0.00000 0.00002 0.00002 -3.00988 D33 -2.99582 0.00000 0.00000 0.00002 0.00002 -2.99580 D34 -0.84228 0.00000 0.00000 0.00002 0.00002 -0.84226 D35 1.20719 0.00000 0.00000 0.00002 0.00002 1.20722 D36 1.16421 0.00000 0.00000 0.00002 0.00002 1.16424 D37 -2.96543 0.00000 0.00000 0.00002 0.00002 -2.96541 D38 -0.91596 0.00000 0.00000 0.00002 0.00002 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04300 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09973 0.00000 0.00000 0.00002 0.00002 0.09975 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00002 0.00002 -1.95863 D52 -0.93701 0.00000 0.00000 0.00001 0.00001 -0.93699 D53 2.20572 0.00000 0.00000 0.00002 0.00002 2.20574 D54 1.10590 -0.00000 0.00000 0.00001 0.00001 1.10590 D55 -0.99529 -0.00000 0.00000 0.00001 0.00001 -0.99528 D56 -3.08751 -0.00000 0.00000 0.00001 0.00001 -3.08750 D57 -1.06344 0.00000 0.00000 0.00001 0.00001 -1.06343 D58 3.11856 0.00000 0.00000 0.00001 0.00001 3.11857 D59 1.02634 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12914 0.00000 0.00000 0.00001 0.00001 -3.12913 D61 1.05286 0.00000 0.00000 0.00001 0.00001 1.05287 D62 -1.03936 0.00000 0.00000 0.00001 0.00001 -1.03935 D63 1.86187 0.00000 0.00000 0.00001 0.00001 1.86188 D64 -1.28328 0.00000 0.00000 0.00002 0.00002 -1.28326 D65 -2.25646 0.00000 0.00000 0.00001 0.00001 -2.25645 D66 0.88157 0.00000 0.00000 0.00002 0.00002 0.88159 D67 -0.17302 0.00000 0.00000 0.00001 0.00001 -0.17301 D68 2.96502 0.00000 0.00000 0.00002 0.00002 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00001 -0.00001 -3.13514 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00001 0.00001 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 -0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18418 D91 0.19219 0.00000 0.00000 0.00002 0.00002 0.19220 D92 -2.94934 0.00000 0.00000 0.00002 0.00002 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.034108D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758471 -1.549770 2.613150 2 9 0 -3.555807 -0.925764 1.739884 3 9 0 -6.938360 -0.987080 -1.492548 4 8 0 -0.783358 0.307705 -1.220984 5 7 0 -2.204882 2.004740 0.785048 6 7 0 1.569471 -1.036509 0.238543 7 7 0 -1.995526 2.742841 -0.324625 8 7 0 -3.831019 3.466114 0.764934 9 7 0 8.697604 0.778801 -1.731822 10 6 0 -1.506807 -0.179107 -0.116125 11 6 0 -0.867426 -1.537322 0.291536 12 6 0 -1.388668 0.834265 1.047740 13 6 0 -2.976221 -0.397402 -0.489830 14 6 0 -0.783724 -2.490951 -0.902957 15 6 0 0.499029 -1.348836 0.899821 16 6 0 -3.934699 -0.765124 0.452716 17 6 0 -3.420000 -0.236732 -1.803089 18 6 0 2.669528 -0.932281 1.066359 19 6 0 -5.270009 -0.969416 0.152031 20 6 0 -4.751639 -0.432656 -2.158581 21 6 0 -3.307897 2.438400 1.413228 22 6 0 2.416814 -1.173164 2.389459 23 6 0 -5.651484 -0.795739 -1.169775 24 6 0 3.974359 -0.574136 0.479069 25 6 0 -2.994494 3.608094 -0.292221 26 6 0 5.158466 -0.666107 1.222944 27 6 0 4.034977 -0.132606 -0.849030 28 6 0 6.375828 -0.316993 0.660371 29 6 0 5.247863 0.217519 -1.423035 30 6 0 6.421633 0.126971 -0.666842 31 6 0 7.682350 0.488012 -1.256622 32 1 0 -1.519064 -1.968857 1.058433 33 1 0 -0.344495 1.144783 1.133280 34 1 0 -1.720149 0.407364 1.994151 35 1 0 -0.125938 -2.073306 -1.665890 36 1 0 -1.773973 -2.651242 -1.335308 37 1 0 -0.383418 -3.454991 -0.582212 38 1 0 -1.027240 1.242316 -1.341131 39 1 0 -2.694806 0.040855 -2.558937 40 1 0 -5.980317 -1.250619 0.919228 41 1 0 -5.092966 -0.308949 -3.179133 42 1 0 -3.676068 1.985281 2.323226 43 1 0 3.096191 -1.142902 3.228376 44 1 0 -3.115932 4.364882 -1.053822 45 1 0 5.135621 -1.024049 2.246406 46 1 0 3.118267 -0.065515 -1.422774 47 1 0 7.289899 -0.391374 1.238476 48 1 0 5.291616 0.561372 -2.450335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445781 0.000000 3 F 8.741543 4.679107 0.000000 4 O 4.530787 4.239653 6.295575 0.000000 5 N 4.975737 3.365198 6.045183 2.987444 0.000000 6 N 2.561234 5.341794 8.682298 3.077813 4.877869 7 N 5.885705 4.489469 6.301426 2.864035 1.349073 8 N 7.045453 4.507201 5.880709 4.817432 2.186398 9 N 9.345099 12.849295 15.737184 9.506395 11.256188 10 C 3.802518 2.863681 5.661195 1.407507 2.463454 11 C 2.834359 3.114339 6.351531 2.387238 3.818186 12 C 3.569921 2.876327 6.369414 2.406403 1.450939 13 C 4.990427 2.363622 4.129371 2.416694 2.826758 14 C 3.953125 4.137495 6.363080 2.816667 5.008022 15 C 1.744472 4.162498 7.821064 2.981016 4.309383 16 C 5.225800 1.351358 3.585428 3.726014 3.282507 17 C 6.219876 3.611907 3.610861 2.754475 3.633065 18 C 2.534955 6.261667 9.942963 4.323415 5.697815 19 C 6.537315 2.337022 2.342722 4.862740 4.317558 20 C 7.374190 4.107457 2.352176 4.144210 4.592583 21 C 5.820709 3.389065 5.775613 4.225189 1.341384 22 C 1.715218 6.012932 10.130344 5.046719 5.833805 23 C 7.481083 3.588159 1.340464 4.991879 4.852121 24 C 3.980968 7.643082 11.097082 5.128714 6.702780 25 C 7.009243 5.000039 6.173370 4.079741 2.086801 26 C 4.698244 8.733453 12.402021 6.498182 7.845003 27 C 4.972982 8.059255 11.025351 4.852688 6.795168 28 C 6.073532 10.008662 13.503765 7.428573 8.890139 29 C 6.290369 9.424211 12.245812 6.035279 7.975788 30 C 6.755828 10.317455 13.431765 7.228529 8.947109 31 C 8.189494 11.716399 14.696827 8.467704 10.209126 32 H 2.789255 2.387622 6.069609 3.304502 4.041603 33 H 3.266063 3.868806 7.410726 2.536899 2.078902 34 H 3.218243 2.282876 6.428940 3.350313 2.061190 35 H 4.400734 4.967913 6.900654 2.509851 5.192260 36 H 4.818385 3.950825 5.428172 3.122459 5.134175 37 H 3.891544 4.674737 7.063041 3.837429 5.915724 38 H 5.159539 4.537276 6.319373 0.973350 2.547306 39 H 6.419166 4.489492 4.494618 2.348395 3.908850 40 H 6.954863 2.580166 2.608440 5.832431 4.986910 41 H 8.326433 5.190380 2.590349 4.773607 5.422999 42 H 5.678537 2.971352 5.834176 4.872726 2.128558 43 H 2.451322 6.819958 11.090699 6.078813 6.631657 44 H 7.964972 5.999101 6.591429 4.682897 3.127575 45 H 4.423837 8.706730 12.639706 6.987896 8.074164 46 H 4.905134 7.435435 10.099004 3.924626 6.123426 47 H 6.774302 10.870433 14.500231 8.468479 9.802950 48 H 7.116545 9.901838 12.364763 6.203303 8.291471 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050956 2.253730 0.000000 9 N 7.614983 10.962695 13.054571 0.000000 10 C 3.213162 2.969865 4.412013 10.375841 0.000000 11 C 2.488391 4.469010 5.834497 10.047299 1.555552 12 C 3.592378 2.427823 3.601622 10.462406 1.547728 13 C 4.647828 3.293962 4.151129 11.798483 1.531825 14 C 2.992650 5.403287 6.895976 10.063493 2.546876 15 C 1.296412 4.946099 6.476978 8.869556 2.534519 16 C 5.515016 4.082949 4.244008 12.912435 2.561573 17 C 5.450021 3.618403 4.524903 12.160292 2.551368 18 C 1.380676 6.099514 7.854542 6.862603 4.405373 19 C 6.840356 4.972956 4.703219 14.202091 3.854632 20 C 6.787288 4.587302 4.959324 13.510437 3.842506 21 C 6.102753 2.198894 1.322927 12.521089 3.526214 22 C 2.315837 6.493850 7.949678 7.761666 4.760346 23 C 7.360946 5.157699 5.022010 14.446155 4.320736 24 C 2.460717 6.876612 8.793706 5.387720 5.527521 25 C 6.533285 1.321987 1.355548 12.115383 4.072728 26 C 3.739937 8.074372 9.904335 4.831552 6.815874 27 C 2.842284 6.701505 8.799407 4.832191 5.590231 28 C 4.878187 8.967294 10.885887 3.509130 7.921988 29 C 4.226582 7.749222 9.887703 3.508718 6.891363 30 C 5.071181 8.820910 10.877349 2.595980 7.953435 31 C 6.475105 9.980689 12.062896 1.158064 9.283663 32 H 3.328745 4.933554 5.913559 10.941456 2.140780 33 H 3.036751 2.721245 4.204771 9.492224 2.159784 34 H 3.998565 3.302576 3.914421 11.070249 2.200619 35 H 2.752494 5.337567 7.093779 9.273282 2.810082 36 H 4.032740 5.492422 6.787083 11.026167 2.769339 37 H 3.215038 6.409240 7.848722 10.085215 3.494375 38 H 3.798858 2.054857 4.152344 9.743720 1.936767 39 H 5.212549 3.575175 4.906272 11.446209 2.725263 40 H 7.583434 5.776976 5.185640 15.052839 4.715123 41 H 7.523159 5.201517 5.603506 13.908909 4.717988 42 H 6.402562 3.226335 2.155261 13.076956 3.916721 43 H 3.358763 7.324506 8.677431 7.724787 5.770804 44 H 7.266239 2.101917 2.151048 12.364436 4.910844 45 H 4.092566 8.464805 10.136911 5.635982 7.100516 46 H 2.470136 5.936638 8.096359 5.651318 4.807446 47 H 5.842889 9.923996 11.780461 3.489071 8.902922 48 H 4.861857 7.898094 10.099403 3.487735 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530761 3.902337 3.059520 0.000000 15 C 1.507560 2.889846 3.861828 2.489958 0.000000 16 C 3.167085 3.065024 1.393661 3.839917 4.494281 17 C 3.548890 3.660679 1.395495 3.583531 4.888894 18 C 3.671031 4.426057 5.880671 4.269966 2.216375 19 C 4.441251 4.372684 2.449621 4.853331 5.829661 20 C 4.723396 4.816135 2.436818 4.643007 6.145138 21 C 4.797963 2.527898 3.431240 6.002887 5.394388 22 C 3.914093 4.506847 6.162543 4.777029 2.434704 23 C 5.056934 5.074040 2.788912 5.161397 6.512906 24 C 4.940221 5.573961 7.020012 5.312583 3.585403 25 C 5.598258 3.473946 4.010409 6.516045 6.180357 26 C 6.159376 6.719135 8.317387 6.569561 4.720263 27 C 5.225675 5.826535 7.025386 5.365127 4.128030 28 C 7.354589 7.858934 9.422858 7.643905 5.971500 29 C 6.589080 7.108350 8.299672 6.632219 5.513670 30 C 7.537820 8.027506 9.414136 7.669839 6.301561 31 C 8.921741 9.365541 10.722737 8.981855 7.721682 32 H 1.094982 2.806173 2.643840 2.158786 2.117140 33 H 2.859314 1.092719 3.455257 4.190196 2.642759 34 H 2.721734 1.089870 2.897503 4.203612 3.034229 35 H 2.160694 4.172798 3.509400 1.090494 2.738304 36 H 2.170084 4.239827 2.690730 1.092343 3.443631 37 H 2.162210 4.697338 4.009989 1.092015 2.722319 38 H 3.227619 2.450273 2.685501 3.766773 3.750390 39 H 3.735659 3.917093 2.133652 3.578343 4.908648 40 H 5.159248 5.044452 3.426078 5.644763 6.480119 41 H 5.604429 5.735435 3.423563 5.339632 6.999259 42 H 4.942162 2.860752 3.752366 6.229813 5.529363 43 H 4.948824 5.364543 7.159260 5.825709 3.494257 44 H 6.457690 4.457046 4.797599 7.243231 7.037843 45 H 6.334157 6.888867 8.583802 6.863596 4.839088 46 H 4.581574 5.217806 6.174408 4.623687 3.728507 47 H 8.291673 8.766761 10.410586 8.612627 6.866392 48 H 7.060890 7.545674 8.551021 6.972862 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634780 6.767560 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756229 1.392130 8.107008 2.428115 0.000000 21 C 3.402650 4.184924 6.871056 4.129613 4.804703 22 C 6.652757 7.247259 1.368387 8.008423 8.521722 23 C 2.362364 2.386021 8.617318 1.386672 1.385383 24 C 7.911408 7.745879 1.475046 9.258593 9.117032 25 C 4.534749 4.152886 7.385247 5.131172 4.785240 26 C 9.126264 9.106663 2.508023 10.487704 10.473748 27 C 8.100022 7.516499 2.484481 9.396017 8.888734 28 C 10.322350 10.101154 3.778898 11.675169 11.479564 29 C 9.423559 8.688074 3.763898 10.701181 10.047577 30 C 10.454800 9.913681 4.266649 11.771452 11.286296 31 C 11.808811 11.139392 5.704548 13.109997 12.500610 32 H 2.766072 3.847353 4.314957 3.986230 4.812342 33 H 4.123163 4.470970 3.661011 5.449162 5.722550 34 H 2.941935 4.209915 4.682382 4.229708 5.209678 35 H 4.550438 3.773947 4.072069 5.566406 4.932706 36 H 3.379823 2.959406 5.335497 4.154875 3.803472 37 H 4.573626 4.590050 4.289794 5.531362 5.540831 38 H 3.962451 2.850664 4.918431 5.012223 4.164722 39 H 3.355144 1.083636 6.547201 3.873198 2.148269 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336230 4.693548 7.096370 3.998121 5.204793 43 H 7.568383 8.282362 2.213757 8.915565 9.545271 44 H 5.408973 4.672120 8.125677 5.877828 5.187717 45 H 9.249599 9.498260 2.735425 10.614449 10.840276 46 H 7.331523 6.551556 2.673655 8.582553 7.912751 47 H 11.258272 11.134494 4.655108 12.620054 12.511608 48 H 9.762795 8.772009 4.633948 10.984695 10.096543 21 22 23 24 25 21 C 0.000000 22 C 6.838767 0.000000 23 C 4.756465 8.826552 0.000000 24 C 7.935949 2.536606 9.768554 0.000000 25 C 2.091641 7.702862 5.217609 8.163997 0.000000 26 C 9.019616 3.022337 11.072350 1.401398 9.329269 27 C 8.102202 3.766832 9.714430 1.400883 7.982251 28 C 10.096213 4.404154 12.175174 2.421992 10.203757 29 C 9.283196 4.948125 10.949273 2.422092 8.983940 30 C 10.214359 5.202874 12.118765 2.791740 10.045994 31 C 11.476831 6.616592 13.395772 4.229655 11.165123 32 H 4.769665 4.230354 4.839216 5.697246 5.924824 33 H 3.245545 3.817812 6.101952 4.694164 3.888759 34 H 2.642635 4.446211 5.187801 5.973796 4.134746 35 H 6.321496 4.870492 5.692975 4.864236 6.511058 36 H 5.984298 5.798387 4.301788 6.375708 6.461964 37 H 6.875057 4.677484 5.930377 5.330653 7.535846 38 H 3.770743 5.622575 5.056349 5.623933 3.250724 39 H 4.679978 7.217279 3.372181 7.354282 4.237099 40 H 4.582000 8.525220 2.163095 9.987339 5.830081 41 H 5.641292 9.388976 2.141594 9.781061 5.299158 42 H 1.081186 6.863190 4.882356 8.275299 3.152559 43 H 7.558626 1.079931 9.797248 2.941659 8.488993 44 H 3.136003 8.552041 5.751041 8.775869 1.080514 45 H 9.163828 2.726649 11.317423 2.162043 9.695367 46 H 7.457082 4.031382 8.803735 2.146765 7.220761 47 H 10.970480 5.067831 13.169760 3.406303 11.140355 48 H 9.612594 5.890391 11.101037 3.406751 9.088431 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805412 6.152854 8.075669 7.531880 8.391885 33 H 5.793957 4.974038 6.893705 6.218443 7.075088 34 H 7.004459 6.441795 8.237020 7.763143 8.570187 35 H 6.184698 4.663345 7.125242 5.846759 6.979254 36 H 7.651413 6.350110 8.709231 7.585754 8.679474 37 H 6.461342 5.534587 7.555028 6.775370 7.690665 38 H 6.962723 5.268645 7.825782 6.358760 7.562034 39 H 8.745073 6.945779 9.631635 8.025426 9.311116 40 H 11.158243 10.231462 12.394070 11.563461 12.578621 41 H 11.162334 9.422305 12.094424 10.502085 11.793541 42 H 9.289213 8.602842 10.445390 9.838496 10.693802 43 H 2.915831 4.304330 4.246504 5.302457 5.276728 44 H 9.947872 8.450138 10.721562 9.342911 10.443887 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400787 3.328658 0.000000 34 H 9.948921 2.561723 1.782501 0.000000 35 H 8.227832 3.061642 4.270739 4.700120 0.000000 36 H 9.964094 2.502124 4.748383 4.521422 1.777446 37 H 9.003262 2.487971 4.909414 4.831384 1.774742 38 H 8.742601 4.038741 2.568727 3.507331 3.451255 39 H 10.468111 4.301938 4.513877 4.670642 3.444748 40 H 13.943659 4.520842 6.127500 4.696104 6.452395 41 H 12.943721 5.786625 6.577098 6.217062 5.483997 42 H 12.002950 4.678416 3.636178 2.534509 6.707354 43 H 6.618757 5.166375 4.632629 5.208048 5.933094 44 H 11.474935 6.864972 4.778421 5.186549 7.124952 45 H 4.587305 6.825598 5.997880 7.008150 6.640106 46 H 4.600528 5.593204 4.470900 5.942159 3.822982 47 H 2.674482 8.950905 7.788120 9.076893 8.139955 48 H 2.673190 8.068387 6.704357 8.303133 6.075094 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964522 4.801578 0.000000 39 H 3.097190 4.633669 2.389004 0.000000 40 H 4.973731 6.199907 5.988064 4.955817 0.000000 41 H 4.461136 6.230684 4.723855 2.501635 4.297755 42 H 6.204852 6.991400 4.582117 5.345951 4.213291 43 H 6.842572 5.654557 6.600934 8.272237 9.366256 44 H 7.148851 8.296954 3.767704 4.597818 6.605413 45 H 7.951033 6.661108 7.482492 9.248834 11.197179 46 H 5.534225 4.945391 4.347679 5.924018 9.469618 47 H 9.689434 8.460523 8.859916 10.691188 13.301836 48 H 7.841347 7.199102 6.451508 8.004103 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127565 0.000000 43 H 10.431392 7.514541 0.000000 44 H 5.501846 4.169017 9.341486 0.000000 45 H 11.600511 9.311705 2.266642 10.393277 0.000000 46 H 8.400500 8.025040 4.774352 7.657008 4.295508 47 H 13.147525 11.272870 4.702305 11.668672 2.461120 48 H 10.446442 10.258351 6.322356 9.332941 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484414 4.302114 0.000000 Symmetry turned off 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 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5900539077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000003 0.000003 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1452 428. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001171 -0.000003271 -0.000001928 2 9 0.000000644 -0.000002400 -0.000000049 3 9 -0.000000302 0.000001282 0.000000730 4 8 -0.000000453 0.000001345 0.000000707 5 7 0.000000419 -0.000001212 0.000003758 6 7 -0.000000427 -0.000000287 -0.000001827 7 7 -0.000000283 0.000000572 0.000004487 8 7 -0.000000183 -0.000001314 0.000005518 9 7 -0.000000752 0.000002638 -0.000001088 10 6 -0.000000315 0.000000135 0.000000121 11 6 0.000000396 -0.000000635 -0.000001598 12 6 0.000000007 -0.000001575 0.000001466 13 6 0.000000221 0.000000310 0.000000462 14 6 0.000000007 0.000001234 -0.000002619 15 6 0.000000595 -0.000000950 -0.000001783 16 6 0.000000055 -0.000000830 -0.000000089 17 6 -0.000000321 0.000001872 0.000000836 18 6 0.000000220 -0.000001261 -0.000001758 19 6 0.000000224 -0.000000636 0.000000456 20 6 -0.000000511 0.000002272 0.000000801 21 6 -0.000000120 -0.000001942 0.000003410 22 6 0.000000404 -0.000002717 -0.000001650 23 6 -0.000000354 0.000000973 0.000000622 24 6 0.000000398 -0.000000270 -0.000001619 25 6 -0.000000486 0.000000064 0.000004802 26 6 0.000000531 -0.000001145 -0.000001950 27 6 -0.000000147 0.000001371 -0.000001230 28 6 0.000000185 -0.000000436 -0.000001961 29 6 -0.000000454 0.000002218 -0.000001231 30 6 -0.000000499 0.000001151 -0.000001187 31 6 0.000000173 0.000002295 -0.000001573 32 1 0.000000424 -0.000001465 -0.000001873 33 1 0.000000252 -0.000001478 0.000001510 34 1 0.000000576 -0.000002457 0.000001087 35 1 -0.000000338 0.000001929 -0.000002367 36 1 -0.000000177 0.000001491 -0.000002683 37 1 0.000000085 0.000000616 -0.000004011 38 1 -0.000000428 0.000001480 0.000001877 39 1 -0.000000749 0.000002951 0.000000816 40 1 0.000000283 -0.000001596 0.000000076 41 1 -0.000000807 0.000003492 0.000001027 42 1 0.000000637 -0.000003107 0.000003376 43 1 0.000000900 -0.000003770 -0.000001999 44 1 -0.000000624 0.000001091 0.000006262 45 1 0.000000673 -0.000002339 -0.000002494 46 1 -0.000000419 0.000001946 -0.000000815 47 1 0.000000338 -0.000000965 -0.000002259 48 1 -0.000000670 0.000003332 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000116 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= 1.46D-11 DEPred=-1.03D-10 R=-1.41D-01 Trust test=-1.41D-01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.03147864D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52490 0.47510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84888 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94887 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12476 0.00000 0.00000 -0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00001 -0.00000 0.00001 -2.90087 D6 -0.82201 0.00000 0.00001 -0.00000 0.00001 -0.82200 D7 1.29998 -0.00000 0.00001 -0.00000 0.00001 1.29999 D8 3.02901 -0.00000 -0.00002 -0.00000 -0.00002 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01974 -0.00000 -0.00002 0.00000 -0.00002 -1.01976 D11 1.05773 -0.00000 -0.00002 0.00000 -0.00002 1.05771 D12 3.12699 -0.00000 -0.00002 0.00000 -0.00002 3.12697 D13 1.96676 -0.00000 -0.00005 -0.00000 -0.00005 1.96671 D14 -2.23896 -0.00000 -0.00005 -0.00000 -0.00005 -2.23901 D15 -0.16970 -0.00000 -0.00005 -0.00000 -0.00005 -0.16975 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01913 0.00000 0.00002 0.00000 0.00002 -3.01911 D19 0.12972 0.00000 0.00002 0.00000 0.00003 0.12975 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13236 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00731 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 0.00000 -0.00001 0.00000 -0.00001 -0.92972 D31 1.22383 -0.00000 -0.00001 0.00000 -0.00001 1.22383 D32 -3.00988 0.00000 -0.00001 0.00000 -0.00001 -3.00988 D33 -2.99580 -0.00000 -0.00001 0.00000 -0.00001 -2.99581 D34 -0.84226 -0.00000 -0.00001 0.00000 -0.00001 -0.84227 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00001 1.20721 D36 1.16424 -0.00000 -0.00001 0.00000 -0.00001 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00001 -2.96542 D38 -0.91593 -0.00000 -0.00001 0.00000 -0.00001 -0.91594 D39 1.29037 0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 -0.00001 0.00000 -0.00000 -3.04299 D49 0.09975 -0.00000 -0.00001 0.00000 -0.00001 0.09974 D50 1.18183 0.00000 -0.00001 0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 -0.00001 0.00000 -0.00001 -1.95863 D52 -0.93699 -0.00000 -0.00001 0.00000 -0.00001 -0.93700 D53 2.20574 -0.00000 -0.00001 0.00000 -0.00001 2.20573 D54 1.10590 0.00000 -0.00000 0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86188 0.00000 -0.00000 0.00000 0.00000 1.86188 D64 -1.28326 -0.00000 -0.00001 0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 -0.00000 0.00000 0.00000 -2.25645 D66 0.88159 -0.00000 -0.00001 0.00000 -0.00000 0.88159 D67 -0.17301 -0.00000 -0.00001 0.00000 -0.00000 -0.17301 D68 2.96504 -0.00000 -0.00001 0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00710 0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 0.00000 -0.00001 -0.00000 -0.00001 -2.95749 D90 0.18418 -0.00000 -0.00001 -0.00000 -0.00001 0.18417 D91 0.19220 -0.00000 -0.00001 -0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 -0.00000 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.945353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758479 -1.549766 2.613157 2 9 0 -3.555809 -0.925776 1.739883 3 9 0 -6.938352 -0.987072 -1.492560 4 8 0 -0.783353 0.307716 -1.220967 5 7 0 -2.204891 2.004742 0.785061 6 7 0 1.569474 -1.036506 0.238547 7 7 0 -1.995515 2.742857 -0.324600 8 7 0 -3.831061 3.466079 0.764905 9 7 0 8.697608 0.778782 -1.731839 10 6 0 -1.506805 -0.179100 -0.116113 11 6 0 -0.867423 -1.537315 0.291545 12 6 0 -1.388674 0.834270 1.047755 13 6 0 -2.976217 -0.397397 -0.489825 14 6 0 -0.783724 -2.490943 -0.902948 15 6 0 0.499033 -1.348830 0.899827 16 6 0 -3.934697 -0.765128 0.452714 17 6 0 -3.419992 -0.236714 -1.803085 18 6 0 2.669533 -0.932279 1.066360 19 6 0 -5.270006 -0.969419 0.152024 20 6 0 -4.751631 -0.432638 -2.158582 21 6 0 -3.307937 2.438372 1.413206 22 6 0 2.416822 -1.173161 2.389461 23 6 0 -5.651477 -0.795731 -1.169782 24 6 0 3.974364 -0.574138 0.479067 25 6 0 -2.994505 3.608087 -0.292223 26 6 0 5.158472 -0.666100 1.222941 27 6 0 4.034981 -0.132620 -0.849037 28 6 0 6.375833 -0.316990 0.660364 29 6 0 5.247866 0.217500 -1.423046 30 6 0 6.421636 0.126960 -0.666853 31 6 0 7.682354 0.487998 -1.256637 32 1 0 -1.519060 -1.968851 1.058443 33 1 0 -0.344503 1.144791 1.133299 34 1 0 -1.720158 0.407366 1.994164 35 1 0 -0.125939 -2.073297 -1.665883 36 1 0 -1.773973 -2.651234 -1.335297 37 1 0 -0.383416 -3.454983 -0.582205 38 1 0 -1.027230 1.242329 -1.341109 39 1 0 -2.694797 0.040881 -2.558928 40 1 0 -5.980316 -1.250631 0.919216 41 1 0 -5.092954 -0.308921 -3.179133 42 1 0 -3.676127 1.985237 2.323189 43 1 0 3.096201 -1.142901 3.228376 44 1 0 -3.115934 4.364879 -1.053821 45 1 0 5.135628 -1.024031 2.246408 46 1 0 3.118270 -0.065536 -1.422781 47 1 0 7.289904 -0.391364 1.238470 48 1 0 5.291618 0.561343 -2.450349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741553 4.679107 0.000000 4 O 4.530783 4.239651 6.295574 0.000000 5 N 4.975744 3.365204 6.045177 2.987443 0.000000 6 N 2.561234 5.341796 8.682297 3.077809 4.877878 7 N 5.885704 4.489485 6.301439 2.864040 1.349073 8 N 7.045468 4.507187 5.880643 4.817413 2.186399 9 N 9.345099 12.849303 15.737177 9.506394 11.256209 10 C 3.802519 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114334 6.351533 2.387238 3.818187 12 C 3.569927 2.876329 6.369412 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826756 14 C 3.953125 4.137482 6.363075 2.816670 5.008022 15 C 1.744473 4.162500 7.821066 2.981012 4.309388 16 C 5.225808 1.351358 3.585428 3.726013 3.282509 17 C 6.219881 3.611907 3.610861 2.754474 3.633056 18 C 2.534955 6.261673 9.942964 4.323410 5.697827 19 C 6.537324 2.337022 2.342722 4.862739 4.317558 20 C 7.374196 4.107457 2.352176 4.144209 4.592574 21 C 5.820727 3.389048 5.775556 4.225173 1.341384 22 C 1.715217 6.012941 10.130350 5.046713 5.833815 23 C 7.481092 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643089 11.097081 5.128710 6.702794 25 C 7.009248 5.000042 6.173348 4.079731 2.086802 26 C 4.698244 8.733461 12.402021 6.498176 7.845014 27 C 4.972982 8.059261 11.025346 4.852688 6.795189 28 C 6.073532 10.008670 13.503763 7.428567 8.890152 29 C 6.290370 9.424218 12.245805 6.035278 7.975811 30 C 6.755828 10.317463 13.431759 7.228526 8.947127 31 C 8.189495 11.716407 14.696821 8.467702 10.209146 32 H 2.789256 2.387616 6.069616 3.304503 4.041602 33 H 3.266065 3.868808 7.410724 2.536899 2.078901 34 H 3.218254 2.282880 6.428939 3.350314 2.061191 35 H 4.400734 4.967902 6.900645 2.509854 5.192261 36 H 4.818385 3.950807 5.428165 3.122465 5.134172 37 H 3.891544 4.674725 7.063039 3.837431 5.915724 38 H 5.159532 4.537279 6.319378 0.973350 2.547304 39 H 6.419169 4.489492 4.494618 2.348395 3.908839 40 H 6.954874 2.580167 2.608440 5.832431 4.986912 41 H 8.326440 5.190380 2.590350 4.773606 5.422987 42 H 5.678562 2.971316 5.834096 4.872706 2.128557 43 H 2.451321 6.819970 11.090707 6.078807 6.631668 44 H 7.964975 5.999108 6.591414 4.682888 3.127575 45 H 4.423837 8.706738 12.639709 6.987888 8.074170 46 H 4.905134 7.435441 10.098997 3.924629 6.123452 47 H 6.774302 10.870441 14.500230 8.468472 9.802960 48 H 7.116546 9.901845 12.364754 6.203305 8.291497 6 7 8 9 10 6 N 0.000000 7 N 5.225884 0.000000 8 N 7.050964 2.253730 0.000000 9 N 7.614984 10.962700 13.054610 0.000000 10 C 3.213164 2.969872 4.411994 10.375845 0.000000 11 C 2.488390 4.469016 5.834481 10.047299 1.555552 12 C 3.592389 2.427822 3.601622 10.462424 1.547728 13 C 4.647826 3.293975 4.151090 11.798482 1.531824 14 C 2.992647 5.403295 6.895949 10.063489 2.546876 15 C 1.296412 4.946100 6.476980 8.869557 2.534520 16 C 5.515017 4.082965 4.243975 12.912438 2.561572 17 C 5.450018 3.618411 4.524845 12.160285 2.551367 18 C 1.380676 6.099514 7.854562 6.862604 4.405374 19 C 6.840356 4.972973 4.703173 14.202091 3.854631 20 C 6.787285 4.587312 4.959256 13.510428 3.842506 21 C 6.102764 2.198893 1.322927 12.521128 3.526195 22 C 2.315838 6.493847 7.949703 7.761667 4.760347 23 C 7.360944 5.157713 5.021948 14.446150 4.320736 24 C 2.460718 6.876613 8.793732 5.387720 5.527523 25 C 6.533288 1.321987 1.355548 12.115401 4.072720 26 C 3.739938 8.074367 9.904362 4.831552 6.815875 27 C 2.842283 6.701515 8.799436 4.832192 5.590236 28 C 4.878188 8.967290 10.885918 3.509130 7.921989 29 C 4.226581 7.749231 9.887735 3.508719 6.891368 30 C 5.071181 8.820912 10.877382 2.595980 7.953438 31 C 6.475105 9.980693 12.062932 1.158064 9.283666 32 H 3.328744 4.933560 5.913543 10.941456 2.140781 33 H 3.036765 2.721237 4.204781 9.492246 2.159784 34 H 3.998579 3.302576 3.914424 11.070270 2.200621 35 H 2.752492 5.337574 7.093754 9.273278 2.810082 36 H 4.032737 5.492432 6.787045 11.026163 2.769338 37 H 3.215035 6.409247 7.848698 10.085209 3.494375 38 H 3.798851 2.054861 4.152328 9.743717 1.936768 39 H 5.212546 3.575178 4.906215 11.446199 2.725264 40 H 7.583435 5.776994 5.185602 15.052842 4.715123 41 H 7.523155 5.201523 5.603431 13.908895 4.717988 42 H 6.402577 3.226334 2.155260 13.077007 3.916696 43 H 3.358764 7.324502 8.677462 7.724789 5.770805 44 H 7.266238 2.101917 2.151048 12.364448 4.910838 45 H 4.092569 8.464794 10.136935 5.635981 7.100516 46 H 2.470134 5.936655 8.096387 5.651319 4.807452 47 H 5.842891 9.923988 11.780492 3.489070 8.902923 48 H 4.861856 7.898110 10.099437 3.487736 7.226028 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839907 4.494283 17 C 3.548893 3.660675 1.395495 3.583532 4.888895 18 C 3.671031 4.426069 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853321 5.829663 20 C 4.723399 4.816132 2.436818 4.643008 6.145140 21 C 4.797949 2.527898 3.431202 6.002863 5.394393 22 C 3.914093 4.506856 6.162545 4.777028 2.434704 23 C 5.056935 5.074038 2.788912 5.161392 6.512908 24 C 4.940221 5.573976 7.020012 5.312580 3.585403 25 C 5.598251 3.473945 4.010396 6.516034 6.180357 26 C 6.159377 6.719146 8.317387 6.569562 4.720264 27 C 5.225674 5.826555 7.025386 5.365120 4.128030 28 C 7.354589 7.858947 9.422857 7.643904 5.971500 29 C 6.589079 7.108370 8.299671 6.632212 5.513669 30 C 7.537820 8.027523 9.414135 7.669835 6.301561 31 C 8.921741 9.365558 10.722736 8.981851 7.721682 32 H 1.094982 2.806172 2.643844 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642765 34 H 2.721737 1.089870 2.897504 4.203613 3.034239 35 H 2.160695 4.172802 3.509393 1.090494 2.738305 36 H 2.170084 4.239827 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722318 38 H 3.227618 2.450271 2.685505 3.766776 3.750384 39 H 3.735665 3.917089 2.133652 3.578352 4.908649 40 H 5.159247 5.044453 3.426079 5.644752 6.480122 41 H 5.604433 5.735431 3.423563 5.339635 6.999261 42 H 4.942142 2.860752 3.752315 6.229780 5.529370 43 H 4.948824 5.364552 7.159264 5.825708 3.494257 44 H 6.457685 4.457045 4.797591 7.243222 7.037840 45 H 6.334159 6.888873 8.583803 6.863600 4.839090 46 H 4.581572 5.217830 6.174408 4.623676 3.728506 47 H 8.291674 8.766771 10.410585 8.612628 6.866393 48 H 7.060889 7.545697 8.551020 6.972853 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767558 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402614 4.184873 6.871080 4.129568 4.804645 22 C 6.652764 7.247259 1.368387 8.008430 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745875 1.475047 9.258595 9.117028 25 C 4.534744 4.152859 7.385255 5.131162 4.785210 26 C 9.126268 9.106659 2.508024 10.487707 10.473745 27 C 8.100024 7.516493 2.484482 9.396017 8.888727 28 C 10.322353 10.101149 3.778898 11.675171 11.479559 29 C 9.423561 8.688067 3.763899 10.701180 10.047568 30 C 10.454802 9.913674 4.266649 11.771453 11.286288 31 C 11.808814 11.139385 5.704549 13.109997 12.500602 32 H 2.766073 3.847361 4.314957 3.986233 4.812350 33 H 4.123164 4.470966 3.661026 5.449162 5.722546 34 H 2.941938 4.209914 4.682398 4.229709 5.209677 35 H 4.550428 3.773943 4.072068 5.566395 4.932701 36 H 3.379808 2.959410 5.335495 4.154860 3.803473 37 H 4.573617 4.590054 4.289790 5.531354 5.540833 38 H 3.962455 2.850667 4.918423 5.012228 4.164725 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336173 4.693486 7.096402 3.998050 5.204719 43 H 7.568391 8.282363 2.213758 8.915574 9.545274 44 H 5.408973 4.672098 8.125680 5.877824 5.187693 45 H 9.249603 9.498257 2.735426 10.614454 10.840275 46 H 7.331525 6.551550 2.673655 8.582551 7.912743 47 H 11.258276 11.134489 4.655109 12.620057 12.511603 48 H 9.762797 8.772001 4.633949 10.984693 10.096533 21 22 23 24 25 21 C 0.000000 22 C 6.838794 0.000000 23 C 4.756409 8.826557 0.000000 24 C 7.935978 2.536607 9.768553 0.000000 25 C 2.091640 7.702870 5.217588 8.164008 0.000000 26 C 9.019647 3.022337 11.072350 1.401398 9.329277 27 C 8.102234 3.766834 9.714426 1.400883 7.982268 28 C 10.096246 4.404154 12.175172 2.421992 10.203768 29 C 9.283230 4.948127 10.949268 2.422092 8.983958 30 C 10.214395 5.202875 12.118761 2.791740 10.046009 31 C 11.476869 6.616593 13.395767 4.229656 11.165140 32 H 4.769649 4.230354 4.839222 5.697246 5.924818 33 H 3.245558 3.817821 6.101950 4.694183 3.888759 34 H 2.642639 4.446226 5.187800 5.973814 4.134747 35 H 6.321476 4.870492 5.692966 4.864234 6.511047 36 H 5.984263 5.798386 4.301781 6.375706 6.461950 37 H 6.875036 4.677482 5.930374 5.330649 7.535836 38 H 3.770729 5.622565 5.056353 5.623926 3.250714 39 H 4.679931 7.217278 3.372181 7.354276 4.237067 40 H 4.581962 8.525230 2.163095 9.987344 5.830076 41 H 5.641231 9.388977 2.141594 9.781055 5.299122 42 H 1.081186 6.863228 4.882278 8.275338 3.152559 43 H 7.558660 1.079931 9.797255 2.941660 8.489004 44 H 3.136003 8.552044 5.751028 8.775874 1.080514 45 H 9.163856 2.726648 11.317425 2.162043 9.695371 46 H 7.457112 4.031383 8.803730 2.146765 7.220781 47 H 10.970514 5.067831 13.169758 3.406303 11.140363 48 H 9.612630 5.890393 11.101029 3.406751 9.088454 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531879 8.391885 33 H 5.793970 4.974065 6.893720 6.218469 7.075109 34 H 7.004474 6.441817 8.237037 7.763165 8.570207 35 H 6.184699 4.663338 7.125242 5.846752 6.979251 36 H 7.651414 6.350104 8.709231 7.585747 8.679470 37 H 6.461342 5.534576 7.555027 6.775359 7.690658 38 H 6.962712 5.268643 7.825772 6.358759 7.562028 39 H 8.745067 6.945772 9.631627 8.025417 9.311107 40 H 11.158249 10.231464 12.394075 11.563463 12.578624 41 H 11.162328 9.422295 12.094415 10.502073 11.793530 42 H 9.289256 8.602880 10.445436 9.838538 10.693847 43 H 2.915831 4.304333 4.246505 5.302460 5.276730 44 H 9.947873 8.450149 10.721565 9.342924 10.443895 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400809 3.328657 0.000000 34 H 9.948941 2.561723 1.782501 0.000000 35 H 8.227828 3.061641 4.270747 4.700124 0.000000 36 H 9.964090 2.502123 4.748385 4.521420 1.777446 37 H 9.003255 2.487971 4.909418 4.831387 1.774742 38 H 8.742597 4.038741 2.568721 3.507329 3.451258 39 H 10.468101 4.301948 4.513872 4.670640 3.444751 40 H 13.943662 4.520844 6.127501 4.696106 6.452383 41 H 12.943708 5.786635 6.577093 6.217060 5.483994 42 H 12.002999 4.678391 3.636195 2.534512 6.707327 43 H 6.618759 5.166375 4.632637 5.208063 5.933093 44 H 11.474945 6.864969 4.778419 5.186550 7.124942 45 H 4.587305 6.825600 5.997886 7.008161 6.640111 46 H 4.600529 5.593202 4.470932 5.942182 3.822970 47 H 2.674482 8.950906 7.788132 9.076907 8.139957 48 H 2.673190 8.068386 6.704387 8.303157 6.075084 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801580 0.000000 39 H 3.097204 4.633679 2.389004 0.000000 40 H 4.973715 6.199897 5.988070 4.955817 0.000000 41 H 4.461143 6.230689 4.723857 2.501634 4.297755 42 H 6.204803 6.991370 4.582101 5.345896 4.213226 43 H 6.842571 5.654555 6.600924 8.272236 9.366268 44 H 7.148841 8.296946 3.767697 4.597789 6.605415 45 H 7.951037 6.661113 7.482478 9.248830 11.197187 46 H 5.534215 4.945374 4.347683 5.924011 9.469618 47 H 9.689435 8.460524 8.859904 10.691180 13.301842 48 H 7.841338 7.199088 6.451511 8.004093 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127489 0.000000 43 H 10.431393 7.514589 0.000000 44 H 5.501815 4.169017 9.341492 0.000000 45 H 11.600508 9.311747 2.266640 10.393274 0.000000 46 H 8.400489 8.025073 4.774355 7.657023 4.295509 47 H 13.147517 11.272918 4.702306 11.668672 2.461120 48 H 10.446427 10.258392 6.322360 9.332959 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906079949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3360 2939. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000748 -0.000003105 -0.000002055 2 9 0.000000567 -0.000002418 -0.000000056 3 9 -0.000000282 0.000001270 0.000000735 4 8 -0.000000352 0.000001415 0.000000694 5 7 0.000000098 -0.000001025 0.000003114 6 7 0.000000059 -0.000000149 -0.000001512 7 7 -0.000000571 0.000000181 0.000003843 8 7 -0.000000047 -0.000001136 0.000005553 9 7 -0.000000486 0.000002764 -0.000001221 10 6 0.000000011 0.000000058 0.000000213 11 6 0.000000278 -0.000000446 -0.000001504 12 6 0.000000224 -0.000001545 0.000001483 13 6 0.000000037 0.000000368 0.000000406 14 6 -0.000000039 0.000001046 -0.000002718 15 6 0.000000301 -0.000001178 -0.000001651 16 6 0.000000131 -0.000000877 0.000000250 17 6 -0.000000531 0.000001903 0.000000609 18 6 0.000000482 -0.000001087 -0.000001787 19 6 0.000000039 -0.000000607 0.000000293 20 6 -0.000000524 0.000002239 0.000000846 21 6 0.000000076 -0.000002003 0.000003992 22 6 0.000000679 -0.000002795 -0.000002006 23 6 -0.000000258 0.000001022 0.000000539 24 6 0.000000168 -0.000000320 -0.000001579 25 6 -0.000000061 -0.000000006 0.000005157 26 6 0.000000357 -0.000001130 -0.000002085 27 6 -0.000000154 0.000001339 -0.000001121 28 6 0.000000192 -0.000000320 -0.000002132 29 6 -0.000000221 0.000002127 -0.000000935 30 6 -0.000000141 0.000001305 -0.000001485 31 6 -0.000000634 0.000002009 -0.000001188 32 1 0.000000411 -0.000001427 -0.000001882 33 1 0.000000198 -0.000001438 0.000001585 34 1 0.000000485 -0.000002579 0.000001095 35 1 -0.000000293 0.000001989 -0.000002393 36 1 -0.000000169 0.000001475 -0.000002681 37 1 0.000000095 0.000000651 -0.000004013 38 1 -0.000000468 0.000001508 0.000001894 39 1 -0.000000678 0.000002895 0.000000863 40 1 0.000000326 -0.000001587 0.000000145 41 1 -0.000000792 0.000003464 0.000001080 42 1 0.000000513 -0.000003096 0.000003517 43 1 0.000000957 -0.000003742 -0.000002053 44 1 -0.000000637 0.000001054 0.000006255 45 1 0.000000671 -0.000002398 -0.000002469 46 1 -0.000000388 0.000001966 -0.000000805 47 1 0.000000337 -0.000001004 -0.000002261 48 1 -0.000000709 0.000003371 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000075 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= -2.09D-11 DEPred=-5.95D-11 R= 3.52D-01 Trust test= 3.52D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.10787873D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61668 0.38332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56161 0.00000 -0.00000 0.00000 0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 -0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 0.00000 -0.00000 0.00000 -0.00000 2.64728 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 -0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 0.00000 -0.00000 0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 0.00000 2.04211 A49 2.11461 0.00000 -0.00000 0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A74 2.10035 0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 -0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90087 0.00000 -0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 -0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 -0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00001 -0.00000 0.00001 3.02899 D9 0.01396 0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00001 0.00000 0.00001 -1.01975 D11 1.05771 0.00000 0.00001 0.00000 0.00001 1.05771 D12 3.12697 0.00000 0.00001 0.00000 0.00001 3.12697 D13 1.96671 0.00000 0.00002 -0.00000 0.00002 1.96673 D14 -2.23901 0.00000 0.00002 -0.00000 0.00002 -2.23899 D15 -0.16975 0.00000 0.00002 -0.00000 0.00002 -0.16973 D16 -0.01977 -0.00000 0.00000 -0.00000 0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 0.00000 0.00000 3.12909 D18 -3.01911 -0.00000 -0.00001 0.00000 -0.00001 -3.01912 D19 0.12975 0.00000 -0.00001 0.00000 -0.00001 0.12974 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22383 0.00000 0.00000 0.00000 0.00001 1.22383 D32 -3.00988 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99580 D34 -0.84227 0.00000 0.00000 0.00000 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25926 0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 -0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00001 -1.28326 D65 -2.25645 0.00000 -0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00001 0.88159 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96503 0.00000 0.00000 0.00000 0.00001 2.96504 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 0.00000 -2.95749 D90 0.18417 0.00000 0.00000 -0.00000 0.00000 0.18417 D91 0.19219 0.00000 0.00000 -0.00000 0.00000 0.19220 D92 -2.94934 0.00000 0.00000 -0.00000 0.00000 -2.94933 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.014998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758475 -1.549778 2.613152 2 9 0 -3.555805 -0.925766 1.739885 3 9 0 -6.938358 -0.987071 -1.492547 4 8 0 -0.783356 0.307706 -1.220979 5 7 0 -2.204881 2.004742 0.785053 6 7 0 1.569471 -1.036509 0.238544 7 7 0 -1.995516 2.742849 -0.324615 8 7 0 -3.831037 3.466095 0.764914 9 7 0 8.697604 0.778804 -1.731825 10 6 0 -1.506805 -0.179105 -0.116120 11 6 0 -0.867426 -1.537321 0.291540 12 6 0 -1.388667 0.834267 1.047745 13 6 0 -2.976219 -0.397399 -0.489827 14 6 0 -0.783727 -2.490950 -0.902953 15 6 0 0.499030 -1.348838 0.899823 16 6 0 -3.934697 -0.765123 0.452717 17 6 0 -3.419997 -0.236723 -1.803086 18 6 0 2.669529 -0.932284 1.066359 19 6 0 -5.270007 -0.969413 0.152031 20 6 0 -4.751637 -0.432646 -2.158578 21 6 0 -3.307913 2.438385 1.413213 22 6 0 2.416817 -1.173171 2.389459 23 6 0 -5.651482 -0.795731 -1.169774 24 6 0 3.974361 -0.574138 0.479068 25 6 0 -2.994496 3.608088 -0.292227 26 6 0 5.158467 -0.666102 1.222943 27 6 0 4.034978 -0.132613 -0.849033 28 6 0 6.375829 -0.316987 0.660369 29 6 0 5.247863 0.217513 -1.423039 30 6 0 6.421632 0.126971 -0.666845 31 6 0 7.682350 0.488014 -1.256626 32 1 0 -1.519063 -1.968855 1.058438 33 1 0 -0.344494 1.144785 1.133284 34 1 0 -1.720147 0.407367 1.994156 35 1 0 -0.125939 -2.073307 -1.665887 36 1 0 -1.773976 -2.651238 -1.335304 37 1 0 -0.383423 -3.454991 -0.582208 38 1 0 -1.027234 1.242319 -1.341123 39 1 0 -2.694804 0.040866 -2.558933 40 1 0 -5.980316 -1.250619 0.919227 41 1 0 -5.092963 -0.308935 -3.179130 42 1 0 -3.676093 1.985260 2.323204 43 1 0 3.096196 -1.142913 3.228375 44 1 0 -3.115930 4.364877 -1.053827 45 1 0 5.135624 -1.024040 2.246408 46 1 0 3.118267 -0.065526 -1.422777 47 1 0 7.289899 -0.391363 1.238476 48 1 0 5.291615 0.561362 -2.450340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445785 0.000000 3 F 8.741547 4.679107 0.000000 4 O 4.530789 4.239651 6.295574 0.000000 5 N 4.975745 3.365201 6.045181 2.987444 0.000000 6 N 2.561234 5.341793 8.682297 3.077811 4.877870 7 N 5.885710 4.489476 6.301433 2.864039 1.349073 8 N 7.045466 4.507190 5.880669 4.817421 2.186399 9 N 9.345099 12.849294 15.737181 9.506392 11.256188 10 C 3.802521 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114336 6.351532 2.387238 3.818187 12 C 3.569928 2.876328 6.369414 2.406403 1.450939 13 C 4.990430 2.363622 4.129371 2.416693 2.826758 14 C 3.953123 4.137489 6.363078 2.816668 5.008022 15 C 1.744472 4.162497 7.821065 2.981015 4.309385 16 C 5.225804 1.351358 3.585428 3.726013 3.282509 17 C 6.219879 3.611907 3.610861 2.754474 3.633061 18 C 2.534955 6.261667 9.942962 4.323414 5.697818 19 C 6.537319 2.337022 2.342722 4.862739 4.317559 20 C 7.374193 4.107457 2.352176 4.144209 4.592579 21 C 5.820723 3.389052 5.775580 4.225180 1.341384 22 C 1.715217 6.012934 10.130346 5.046718 5.833811 23 C 7.481087 3.588159 1.340464 4.991878 4.852119 24 C 3.980968 7.643082 11.097081 5.128711 6.702782 25 C 7.009251 5.000038 6.173355 4.079735 2.086802 26 C 4.698244 8.733453 12.402020 6.498179 7.845002 27 C 4.972982 8.059255 11.025349 4.852687 6.795172 28 C 6.073532 10.008662 13.503763 7.428569 8.890138 29 C 6.290370 9.424211 12.245809 6.035277 7.975791 30 C 6.755828 10.317455 13.431761 7.228526 8.947109 31 C 8.189494 11.716398 14.696824 8.467701 10.209126 32 H 2.789255 2.387619 6.069611 3.304502 4.041604 33 H 3.266071 3.868807 7.410725 2.536898 2.078902 34 H 3.218251 2.282879 6.428941 3.350314 2.061191 35 H 4.400732 4.967908 6.900652 2.509853 5.192262 36 H 4.818384 3.950817 5.428169 3.122459 5.134173 37 H 3.891541 4.674731 7.063039 3.837430 5.915724 38 H 5.159540 4.537277 6.319375 0.973350 2.547306 39 H 6.419170 4.489492 4.494617 2.348395 3.908845 40 H 6.954868 2.580167 2.608440 5.832431 4.986911 41 H 8.326437 5.190380 2.590350 4.773606 5.422994 42 H 5.678553 2.971330 5.834131 4.872714 2.128557 43 H 2.451321 6.819961 11.090701 6.078813 6.631664 44 H 7.964979 5.999102 6.591418 4.682892 3.127575 45 H 4.423837 8.706731 12.639707 6.987892 8.074162 46 H 4.905134 7.435435 10.099001 3.924626 6.123433 47 H 6.774301 10.870432 14.500229 8.468475 9.802947 48 H 7.116546 9.901838 12.364759 6.203302 8.291476 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050957 2.253730 0.000000 9 N 7.614984 10.962687 13.054580 0.000000 10 C 3.213161 2.969869 4.412001 10.375840 0.000000 11 C 2.488391 4.469014 5.834487 10.047299 1.555552 12 C 3.592379 2.427823 3.601622 10.462406 1.547728 13 C 4.647826 3.293969 4.151105 11.798481 1.531824 14 C 2.992650 5.403291 6.895960 10.063496 2.546876 15 C 1.296412 4.946100 6.476979 8.869557 2.534520 16 C 5.515015 4.082957 4.243986 12.912434 2.561572 17 C 5.450019 3.618408 4.524869 12.160289 2.551367 18 C 1.380677 6.099513 7.854551 6.862604 4.405373 19 C 6.840355 4.972965 4.703190 14.202089 3.854631 20 C 6.787286 4.587308 4.959284 13.510433 3.842506 21 C 6.102755 2.198893 1.322927 12.521099 3.526203 22 C 2.315838 6.493850 7.949693 7.761666 4.760347 23 C 7.360944 5.157706 5.021972 14.446152 4.320736 24 C 2.460718 6.876608 8.793715 5.387720 5.527521 25 C 6.533284 1.321987 1.355548 12.115382 4.072723 26 C 3.739938 8.074364 9.904344 4.831552 6.815873 27 C 2.842284 6.701503 8.799415 4.832192 5.590231 28 C 4.878188 8.967285 10.885896 3.509129 7.921986 29 C 4.226582 7.749218 9.887711 3.508719 6.891363 30 C 5.071182 8.820902 10.877357 2.595980 7.953434 31 C 6.475105 9.980681 12.062904 1.158064 9.283662 32 H 3.328745 4.933558 5.913549 10.941457 2.140781 33 H 3.036752 2.721240 4.204778 9.492224 2.159783 34 H 3.998567 3.302576 3.914423 11.070250 2.200621 35 H 2.752494 5.337573 7.093766 9.273284 2.810083 36 H 4.032739 5.492426 6.787059 11.026169 2.769337 37 H 3.215041 6.409245 7.848708 10.085221 3.494375 38 H 3.798853 2.054860 4.152335 9.743713 1.936767 39 H 5.212548 3.575177 4.906239 11.446205 2.725263 40 H 7.583433 5.776985 5.185615 15.052839 4.715123 41 H 7.523157 5.201521 5.603462 13.908904 4.717988 42 H 6.402565 3.226334 2.155260 13.076971 3.916707 43 H 3.358764 7.324507 8.677450 7.724788 5.770805 44 H 7.266236 2.101917 2.151048 12.364432 4.910840 45 H 4.092568 8.464795 10.136919 5.635981 7.100515 46 H 2.470135 5.936641 8.096368 5.651318 4.807447 47 H 5.842891 9.923984 11.780469 3.489070 8.902920 48 H 4.861857 7.898093 10.099412 3.487736 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059518 0.000000 15 C 1.507560 2.889849 3.861828 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839913 4.494281 17 C 3.548891 3.660677 1.395495 3.583532 4.888894 18 C 3.671031 4.426060 5.880671 4.269966 2.216375 19 C 4.441250 4.372684 2.449622 4.853327 5.829661 20 C 4.723397 4.816134 2.436818 4.643008 6.145139 21 C 4.797955 2.527898 3.431218 6.002873 5.394390 22 C 3.914093 4.506852 6.162544 4.777028 2.434704 23 C 5.056934 5.074040 2.788912 5.161395 6.512907 24 C 4.940221 5.573963 7.020011 5.312584 3.585404 25 C 5.598254 3.473945 4.010400 6.516038 6.180357 26 C 6.159377 6.719135 8.317386 6.569565 4.720264 27 C 5.225675 5.826538 7.025384 5.365126 4.128030 28 C 7.354589 7.858934 9.422856 7.643908 5.971500 29 C 6.589080 7.108353 8.299670 6.632219 5.513670 30 C 7.537821 8.027507 9.414133 7.669841 6.301562 31 C 8.921741 9.365541 10.722734 8.981857 7.721682 32 H 1.094982 2.806174 2.643842 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190197 2.642762 34 H 2.721736 1.089870 2.897505 4.203613 3.034232 35 H 2.160695 4.172800 3.509398 1.090494 2.738304 36 H 2.170084 4.239827 2.690726 1.092343 3.443631 37 H 2.162210 4.697339 4.009987 1.092015 2.722319 38 H 3.227619 2.450272 2.685503 3.766774 3.750388 39 H 3.735663 3.917091 2.133652 3.578348 4.908649 40 H 5.159248 5.044453 3.426079 5.644759 6.480119 41 H 5.604431 5.735433 3.423563 5.339634 6.999260 42 H 4.942150 2.860752 3.752337 6.229794 5.529365 43 H 4.948824 5.364548 7.159262 5.825708 3.494257 44 H 6.457687 4.457045 4.797592 7.243225 7.037842 45 H 6.334159 6.888865 8.583801 6.863600 4.839089 46 H 4.581573 5.217812 6.174407 4.623684 3.728507 47 H 8.291674 8.766759 10.410583 8.612631 6.866393 48 H 7.060890 7.545678 8.551019 6.972862 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634780 6.767559 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402628 4.184895 6.871065 4.129586 4.804669 22 C 6.652759 7.247259 1.368387 8.008425 8.521722 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911407 7.745877 1.475047 9.258593 9.117030 25 C 4.534744 4.152869 7.385250 5.131163 4.785221 26 C 9.126264 9.106661 2.508024 10.487704 10.473746 27 C 8.100021 7.516496 2.484482 9.396016 8.888731 28 C 10.322349 10.101151 3.778898 11.675168 11.479561 29 C 9.423558 8.688070 3.763899 10.701179 10.047573 30 C 10.454798 9.913677 4.266649 11.771451 11.286292 31 C 11.808810 11.139388 5.704548 13.109995 12.500606 32 H 2.766072 3.847356 4.314957 3.986231 4.812345 33 H 4.123164 4.470968 3.661015 5.449162 5.722548 34 H 2.941938 4.209916 4.682385 4.229711 5.209679 35 H 4.550435 3.773947 4.072069 5.566403 4.932706 36 H 3.379817 2.959406 5.335497 4.154869 3.803472 37 H 4.573620 4.590051 4.289795 5.531357 5.540831 38 H 3.962453 2.850665 4.918427 5.012225 4.164723 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656952 1.082684 3.413447 41 H 3.839271 2.167378 8.869556 3.400619 1.083205 42 H 3.336197 4.693513 7.096383 3.998080 5.204751 43 H 7.568385 8.282363 2.213758 8.915567 9.545272 44 H 5.408970 4.672106 8.125678 5.877823 5.187701 45 H 9.249599 9.498258 2.735426 10.614450 10.840275 46 H 7.331522 6.551553 2.673655 8.582551 7.912747 47 H 11.258271 11.134491 4.655109 12.620054 12.511605 48 H 9.762794 8.772005 4.633949 10.984693 10.096539 21 22 23 24 25 21 C 0.000000 22 C 6.838782 0.000000 23 C 4.756432 8.826554 0.000000 24 C 7.935959 2.536607 9.768553 0.000000 25 C 2.091641 7.702869 5.217595 8.163999 0.000000 26 C 9.019626 3.022337 11.072349 1.401398 9.329269 27 C 8.102212 3.766834 9.714428 1.400883 7.982254 28 C 10.096222 4.404154 12.175172 2.421992 10.203756 29 C 9.283205 4.948127 10.949270 2.422092 8.983941 30 C 10.214369 5.202875 12.118763 2.791740 10.045993 31 C 11.476841 6.616593 13.395769 4.229655 11.165122 32 H 4.769656 4.230353 4.839218 5.697246 5.924820 33 H 3.245553 3.817818 6.101951 4.694167 3.888760 34 H 2.642638 4.446216 5.187803 5.973798 4.134747 35 H 6.321485 4.870491 5.692973 4.864237 6.511052 36 H 5.984277 5.798387 4.301785 6.375709 6.461953 37 H 6.875044 4.677484 5.930374 5.330657 7.535840 38 H 3.770735 5.622572 5.056351 5.623927 3.250718 39 H 4.679951 7.217280 3.372181 7.354280 4.237080 40 H 4.581976 8.525223 2.163095 9.987340 5.830075 41 H 5.641257 9.388977 2.141594 9.781059 5.299136 42 H 1.081186 6.863209 4.882312 8.275313 3.152559 43 H 7.558645 1.079931 9.797250 2.941660 8.489003 44 H 3.136003 8.552046 5.751031 8.775868 1.080514 45 H 9.163837 2.726648 11.317423 2.162043 9.695365 46 H 7.457091 4.031383 8.803733 2.146765 7.220766 47 H 10.970489 5.067831 13.169758 3.406303 11.140352 48 H 9.612604 5.890392 11.101033 3.406751 9.088434 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805413 6.152854 8.075670 7.531880 8.391885 33 H 5.793957 4.974043 6.893704 6.218446 7.075088 34 H 7.004459 6.441799 8.237020 7.763145 8.570188 35 H 6.184701 4.663344 7.125245 5.846758 6.979255 36 H 7.651416 6.350109 8.709234 7.585753 8.679475 37 H 6.461349 5.534588 7.555035 6.775372 7.690670 38 H 6.962715 5.268641 7.825774 6.358755 7.562027 39 H 8.745070 6.945777 9.631632 8.025423 9.311112 40 H 11.158244 10.231461 12.394070 11.563460 12.578621 41 H 11.162332 9.422301 12.094420 10.502080 11.793536 42 H 9.289228 8.602854 10.445405 9.838509 10.693816 43 H 2.915831 4.304332 4.246504 5.302460 5.276729 44 H 9.947868 8.450138 10.721558 9.342910 10.443883 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400788 3.328659 0.000000 34 H 9.948921 2.561725 1.782501 0.000000 35 H 8.227833 3.061641 4.270742 4.700123 0.000000 36 H 9.964095 2.502124 4.748382 4.521423 1.777446 37 H 9.003268 2.487970 4.909416 4.831386 1.774742 38 H 8.742594 4.038741 2.568723 3.507330 3.451257 39 H 10.468107 4.301943 4.513874 4.670642 3.444752 40 H 13.943659 4.520843 6.127501 4.696108 6.452391 41 H 12.943716 5.786629 6.577094 6.217063 5.483998 42 H 12.002965 4.678401 3.636188 2.534511 6.707340 43 H 6.618758 5.166375 4.632635 5.208053 5.933092 44 H 11.474931 6.864970 4.778421 5.186550 7.124947 45 H 4.587305 6.825600 5.997877 7.008148 6.640110 46 H 4.600529 5.593203 4.470908 5.942164 3.822978 47 H 2.674482 8.950906 7.788117 9.076891 8.139958 48 H 2.673190 8.068387 6.704362 8.303136 6.075092 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964523 4.801579 0.000000 39 H 3.097194 4.633674 2.389004 0.000000 40 H 4.973725 6.199901 5.988067 4.955817 0.000000 41 H 4.461138 6.230685 4.723856 2.501634 4.297755 42 H 6.204824 6.991382 4.582108 5.345920 4.213253 43 H 6.842571 5.654555 6.600933 8.272239 9.366260 44 H 7.148842 8.296949 3.767700 4.597800 6.605410 45 H 7.951038 6.661117 7.482484 9.248833 11.197181 46 H 5.534221 4.945388 4.347678 5.924016 9.469617 47 H 9.689438 8.460531 8.859906 10.691184 13.301836 48 H 7.841345 7.199103 6.451505 8.004099 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127522 0.000000 43 H 10.431393 7.514565 0.000000 44 H 5.501826 4.169017 9.341494 0.000000 45 H 11.600510 9.311720 2.266640 10.393272 0.000000 46 H 8.400496 8.025051 4.774355 7.657011 4.295509 47 H 13.147521 11.272886 4.702305 11.668665 2.461120 48 H 10.446436 10.258363 6.322359 9.332941 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905517966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1447 732. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000876 -0.000003104 -0.000001984 2 9 0.000000543 -0.000002427 -0.000000112 3 9 -0.000000361 0.000001268 0.000000695 4 8 -0.000000313 0.000001425 0.000000685 5 7 0.000000086 -0.000001199 0.000003323 6 7 0.000000005 -0.000000155 -0.000001596 7 7 -0.000000195 0.000000260 0.000004171 8 7 -0.000000137 -0.000001373 0.000005319 9 7 -0.000000613 0.000002706 -0.000001175 10 6 -0.000000180 0.000000037 0.000000260 11 6 0.000000189 -0.000000434 -0.000001558 12 6 0.000000193 -0.000001402 0.000001465 13 6 -0.000000134 0.000000307 0.000000422 14 6 -0.000000046 0.000001058 -0.000002709 15 6 0.000000470 -0.000001131 -0.000001708 16 6 0.000000189 -0.000000831 0.000000060 17 6 -0.000000343 0.000001908 0.000000844 18 6 0.000000262 -0.000001153 -0.000001686 19 6 0.000000197 -0.000000615 0.000000370 20 6 -0.000000544 0.000002267 0.000000756 21 6 0.000000229 -0.000001970 0.000003726 22 6 0.000000661 -0.000002811 -0.000001886 23 6 -0.000000266 0.000000981 0.000000687 24 6 0.000000249 -0.000000287 -0.000001637 25 6 -0.000000428 0.000000209 0.000005223 26 6 0.000000482 -0.000001119 -0.000002029 27 6 -0.000000201 0.000001357 -0.000001218 28 6 0.000000145 -0.000000382 -0.000001935 29 6 -0.000000420 0.000002111 -0.000001032 30 6 -0.000000301 0.000001239 -0.000001366 31 6 -0.000000149 0.000002159 -0.000001406 32 1 0.000000421 -0.000001429 -0.000001879 33 1 0.000000216 -0.000001443 0.000001587 34 1 0.000000510 -0.000002563 0.000001046 35 1 -0.000000292 0.000001986 -0.000002388 36 1 -0.000000156 0.000001475 -0.000002674 37 1 0.000000099 0.000000645 -0.000004013 38 1 -0.000000441 0.000001522 0.000001879 39 1 -0.000000704 0.000002917 0.000000837 40 1 0.000000320 -0.000001599 0.000000125 41 1 -0.000000822 0.000003489 0.000001030 42 1 0.000000464 -0.000003145 0.000003465 43 1 0.000000915 -0.000003744 -0.000002113 44 1 -0.000000608 0.000001043 0.000006251 45 1 0.000000655 -0.000002377 -0.000002468 46 1 -0.000000377 0.000001946 -0.000000785 47 1 0.000000344 -0.000000987 -0.000002272 48 1 -0.000000688 0.000003363 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000055 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= -1.05D-11 DEPred=-2.01D-11 R= 5.19D-01 Trust test= 5.19D-01 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.60092730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02899 -0.00000 0.00000 -0.00002 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00002 -0.00002 -1.01977 D11 1.05771 -0.00000 0.00000 -0.00002 -0.00002 1.05769 D12 3.12697 -0.00000 0.00000 -0.00002 -0.00002 3.12696 D13 1.96673 -0.00000 0.00000 -0.00004 -0.00004 1.96668 D14 -2.23899 -0.00000 0.00000 -0.00005 -0.00005 -2.23904 D15 -0.16973 -0.00000 0.00000 -0.00004 -0.00004 -0.16978 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00000 0.00002 0.00002 -3.01909 D19 0.12974 0.00000 0.00000 0.00002 0.00002 0.12977 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16423 -0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18183 -0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00001 -0.00001 -2.95749 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19220 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94933 -0.00000 0.00000 -0.00001 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.093040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758484 -1.549767 2.613160 2 9 0 -3.555809 -0.925784 1.739881 3 9 0 -6.938348 -0.987067 -1.492566 4 8 0 -0.783350 0.307721 -1.220958 5 7 0 -2.204893 2.004744 0.785067 6 7 0 1.569474 -1.036503 0.238549 7 7 0 -1.995505 2.742866 -0.324586 8 7 0 -3.831080 3.466062 0.764885 9 7 0 8.697607 0.778777 -1.731848 10 6 0 -1.506804 -0.179097 -0.116107 11 6 0 -0.867423 -1.537313 0.291552 12 6 0 -1.388677 0.834271 1.047763 13 6 0 -2.976215 -0.397394 -0.489823 14 6 0 -0.783725 -2.490941 -0.902942 15 6 0 0.499035 -1.348829 0.899832 16 6 0 -3.934696 -0.765131 0.452713 17 6 0 -3.419988 -0.236704 -1.803082 18 6 0 2.669535 -0.932279 1.066361 19 6 0 -5.270004 -0.969422 0.152020 20 6 0 -4.751626 -0.432626 -2.158582 21 6 0 -3.307958 2.438357 1.413191 22 6 0 2.416826 -1.173163 2.389462 23 6 0 -5.651474 -0.795727 -1.169786 24 6 0 3.974366 -0.574139 0.479065 25 6 0 -2.994505 3.608084 -0.292225 26 6 0 5.158474 -0.666095 1.222940 27 6 0 4.034982 -0.132627 -0.849041 28 6 0 6.375834 -0.316987 0.660360 29 6 0 5.247866 0.217492 -1.423052 30 6 0 6.421636 0.126957 -0.666859 31 6 0 7.682354 0.487993 -1.256645 32 1 0 -1.519058 -1.968849 1.058451 33 1 0 -0.344506 1.144793 1.133310 34 1 0 -1.720163 0.407367 1.994171 35 1 0 -0.125941 -2.073296 -1.665877 36 1 0 -1.773975 -2.651231 -1.335289 37 1 0 -0.383419 -3.454982 -0.582198 38 1 0 -1.027223 1.242335 -1.341098 39 1 0 -2.694793 0.040896 -2.558923 40 1 0 -5.980315 -1.250638 0.919209 41 1 0 -5.092948 -0.308904 -3.179133 42 1 0 -3.676159 1.985215 2.323166 43 1 0 3.096207 -1.142906 3.228376 44 1 0 -3.115928 4.364879 -1.053821 45 1 0 5.135631 -1.024020 2.246409 46 1 0 3.118270 -0.065547 -1.422784 47 1 0 7.289906 -0.391356 1.238466 48 1 0 5.291617 0.561330 -2.450357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741559 4.679107 0.000000 4 O 4.530781 4.239651 6.295574 0.000000 5 N 4.975749 3.365211 6.045175 2.987442 0.000000 6 N 2.561234 5.341796 8.682295 3.077805 4.877880 7 N 5.885704 4.489496 6.301450 2.864042 1.349073 8 N 7.045478 4.507184 5.880608 4.817401 2.186399 9 N 9.345100 12.849305 15.737171 9.506390 11.256215 10 C 3.802521 2.863678 5.661194 1.407507 2.463454 11 C 2.834360 3.114329 6.351534 2.387237 3.818187 12 C 3.569931 2.876332 6.369411 2.406403 1.450939 13 C 4.990435 2.363621 4.129371 2.416692 2.826756 14 C 3.953124 4.137473 6.363071 2.816672 5.008021 15 C 1.744473 4.162500 7.821068 2.981009 4.309390 16 C 5.225814 1.351358 3.585428 3.726012 3.282513 17 C 6.219884 3.611906 3.610862 2.754474 3.633051 18 C 2.534955 6.261676 9.942964 4.323406 5.697831 19 C 6.537330 2.337022 2.342722 4.862739 4.317560 20 C 7.374201 4.107456 2.352177 4.144209 4.592569 21 C 5.820739 3.389042 5.775525 4.225163 1.341384 22 C 1.715217 6.012946 10.130353 5.046710 5.833821 23 C 7.481097 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643092 11.097080 5.128706 6.702799 25 C 7.009252 5.000048 6.173340 4.079724 2.086802 26 C 4.698244 8.733464 12.402020 6.498171 7.845017 27 C 4.972983 8.059263 11.025342 4.852685 6.795197 28 C 6.073532 10.008673 13.503761 7.428562 8.890155 29 C 6.290370 9.424220 12.245799 6.035275 7.975818 30 C 6.755829 10.317465 13.431754 7.228522 8.947132 31 C 8.189495 11.716409 14.696815 8.467698 10.209151 32 H 2.789256 2.387611 6.069620 3.304503 4.041602 33 H 3.266067 3.868809 7.410722 2.536899 2.078901 34 H 3.218262 2.282883 6.428938 3.350314 2.061191 35 H 4.400733 4.967894 6.900639 2.509857 5.192262 36 H 4.818385 3.950794 5.428160 3.122468 5.134170 37 H 3.891542 4.674714 7.063036 3.837432 5.915724 38 H 5.159528 4.537281 6.319381 0.973350 2.547303 39 H 6.419173 4.489492 4.494617 2.348395 3.908832 40 H 6.954881 2.580167 2.608439 5.832431 4.986915 41 H 8.326444 5.190380 2.590350 4.773606 5.422981 42 H 5.678578 2.971300 5.834050 4.872694 2.128557 43 H 2.451321 6.819976 11.090711 6.078804 6.631676 44 H 7.964977 5.999115 6.591412 4.682882 3.127576 45 H 4.423837 8.706742 12.639710 6.987883 8.074171 46 H 4.905135 7.435442 10.098992 3.924627 6.123461 47 H 6.774302 10.870444 14.500228 8.468467 9.802962 48 H 7.116546 9.901846 12.364746 6.203303 8.291506 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050965 2.253730 0.000000 9 N 7.614984 10.962695 13.054624 0.000000 10 C 3.213163 2.969876 4.411983 10.375845 0.000000 11 C 2.488390 4.469019 5.834473 10.047299 1.555552 12 C 3.592393 2.427822 3.601621 10.462431 1.547728 13 C 4.647825 3.293984 4.151070 11.798480 1.531824 14 C 2.992647 5.403300 6.895934 10.063489 2.546875 15 C 1.296411 4.946099 6.476981 8.869557 2.534520 16 C 5.515016 4.082977 4.243959 12.912438 2.561571 17 C 5.450016 3.618417 4.524812 12.160279 2.551367 18 C 1.380677 6.099511 7.854571 6.862604 4.405375 19 C 6.840355 4.972985 4.703151 14.202089 3.854631 20 C 6.787283 4.587319 4.959217 13.510421 3.842505 21 C 6.102768 2.198893 1.322927 12.521145 3.526184 22 C 2.315838 6.493844 7.949717 7.761667 4.760349 23 C 7.360942 5.157724 5.021915 14.446145 4.320736 24 C 2.460718 6.876608 8.793743 5.387720 5.527524 25 C 6.533285 1.321987 1.355548 12.115403 4.072716 26 C 3.739939 8.074359 9.904374 4.831552 6.815875 27 C 2.842283 6.701514 8.799446 4.832192 5.590237 28 C 4.878189 8.967282 10.885931 3.509129 7.921989 29 C 4.226581 7.749230 9.887747 3.508719 6.891368 30 C 5.071181 8.820907 10.877394 2.595980 7.953438 31 C 6.475105 9.980688 12.062945 1.158064 9.283667 32 H 3.328744 4.933564 5.913534 10.941456 2.140781 33 H 3.036769 2.721231 4.204786 9.492255 2.159784 34 H 3.998585 3.302576 3.914426 11.070280 2.200621 35 H 2.752493 5.337580 7.093741 9.273278 2.810083 36 H 4.032737 5.492439 6.787024 11.026162 2.769338 37 H 3.215036 6.409252 7.848685 10.085209 3.494375 38 H 3.798845 2.054863 4.152318 9.743710 1.936768 39 H 5.212544 3.575179 4.906181 11.446192 2.725264 40 H 7.583434 5.777008 5.185585 15.052842 4.715122 41 H 7.523153 5.201528 5.603389 13.908886 4.717988 42 H 6.402584 3.226333 2.155260 13.077031 3.916682 43 H 3.358765 7.324500 8.677481 7.724790 5.770806 44 H 7.266233 2.101917 2.151048 12.364444 4.910836 45 H 4.092570 8.464783 10.136946 5.635981 7.100516 46 H 2.470133 5.936659 8.096396 5.651319 4.807454 47 H 5.842892 9.923978 11.780504 3.489069 8.902922 48 H 4.861855 7.898111 10.099449 3.487737 7.226029 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059513 0.000000 15 C 1.507560 2.889855 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839900 4.494284 17 C 3.548896 3.660673 1.395495 3.583534 4.888896 18 C 3.671031 4.426074 5.880672 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853315 5.829664 20 C 4.723401 4.816129 2.436818 4.643009 6.145141 21 C 4.797941 2.527898 3.431180 6.002850 5.394396 22 C 3.914093 4.506862 6.162547 4.777027 2.434704 23 C 5.056936 5.074037 2.788912 5.161389 6.512910 24 C 4.940221 5.573982 7.020011 5.312580 3.585404 25 C 5.598248 3.473944 4.010390 6.516028 6.180356 26 C 6.159378 6.719150 8.317386 6.569564 4.720265 27 C 5.225674 5.826563 7.025384 5.365118 4.128029 28 C 7.354589 7.858951 9.422856 7.643905 5.971501 29 C 6.589079 7.108379 8.299669 6.632210 5.513669 30 C 7.537820 8.027529 9.414133 7.669834 6.301561 31 C 8.921740 9.365565 10.722733 8.981851 7.721683 32 H 1.094982 2.806171 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642768 34 H 2.721738 1.089870 2.897504 4.203614 3.034245 35 H 2.160695 4.172805 3.509390 1.090494 2.738305 36 H 2.170084 4.239826 2.690720 1.092343 3.443631 37 H 2.162210 4.697341 4.009984 1.092015 2.722318 38 H 3.227618 2.450270 2.685507 3.766778 3.750380 39 H 3.735670 3.917087 2.133652 3.578359 4.908651 40 H 5.159245 5.044454 3.426079 5.644744 6.480123 41 H 5.604437 5.735428 3.423563 5.339638 6.999262 42 H 4.942131 2.860751 3.752286 6.229761 5.529373 43 H 4.948823 5.364559 7.159266 5.825707 3.494256 44 H 6.457683 4.457044 4.797588 7.243217 7.037838 45 H 6.334161 6.888875 8.583803 6.863603 4.839091 46 H 4.581571 5.217840 6.174406 4.623672 3.728505 47 H 8.291674 8.766774 10.410583 8.612630 6.866393 48 H 7.060888 7.545706 8.551017 6.972850 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767556 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402596 4.184844 6.871092 4.129545 4.804611 22 C 6.652768 7.247260 1.368387 8.008434 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745872 1.475047 9.258596 9.117025 25 C 4.534744 4.152844 7.385256 5.131161 4.785196 26 C 9.126270 9.106657 2.508025 10.487709 10.473742 27 C 8.100024 7.516489 2.484482 9.396016 8.888722 28 C 10.322354 10.101145 3.778898 11.675172 11.479555 29 C 9.423560 8.688061 3.763899 10.701178 10.047562 30 C 10.454802 9.913668 4.266649 11.771451 11.286282 31 C 11.808813 11.139379 5.704549 13.109995 12.500595 32 H 2.766073 3.847366 4.314957 3.986235 4.812356 33 H 4.123165 4.470964 3.661032 5.449162 5.722544 34 H 2.941939 4.209912 4.682407 4.229710 5.209675 35 H 4.550421 3.773943 4.072067 5.566388 4.932699 36 H 3.379798 2.959414 5.335495 4.154851 3.803475 37 H 4.573610 4.590057 4.289791 5.531347 5.540835 38 H 3.962458 2.850668 4.918416 5.012231 4.164727 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336142 4.693449 7.096419 3.998012 5.204675 43 H 7.568396 8.282365 2.213758 8.915579 9.545276 44 H 5.408977 4.672088 8.125678 5.877828 5.187683 45 H 9.249606 9.498256 2.735427 10.614457 10.840274 46 H 7.331524 6.551545 2.673655 8.582549 7.912737 47 H 11.258277 11.134485 4.655109 12.620058 12.511599 48 H 9.762795 8.771995 4.633949 10.984690 10.096525 21 22 23 24 25 21 C 0.000000 22 C 6.838811 0.000000 23 C 4.756379 8.826560 0.000000 24 C 7.935992 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217580 8.164009 0.000000 26 C 9.019661 3.022338 11.072349 1.401398 9.329276 27 C 8.102248 3.766835 9.714423 1.400883 7.982271 28 C 10.096262 4.404154 12.175170 2.421992 10.203767 29 C 9.283245 4.948128 10.949263 2.422093 8.983961 30 C 10.214410 5.202876 12.118757 2.791739 10.046010 31 C 11.476885 6.616594 13.395762 4.229656 11.165141 32 H 4.769640 4.230354 4.839226 5.697246 5.924816 33 H 3.245564 3.817826 6.101949 4.694190 3.888759 34 H 2.642641 4.446236 5.187799 5.973823 4.134748 35 H 6.321465 4.870491 5.692961 4.864234 6.511042 36 H 5.984242 5.798386 4.301777 6.375706 6.461942 37 H 6.875024 4.677481 5.930371 5.330650 7.535831 38 H 3.770720 5.622560 5.056357 5.623919 3.250708 39 H 4.679902 7.217278 3.372181 7.354273 4.237048 40 H 4.581943 8.525235 2.163095 9.987345 5.830079 41 H 5.641195 9.388978 2.141594 9.781051 5.299104 42 H 1.081186 6.863251 4.882235 8.275357 3.152559 43 H 7.558682 1.079931 9.797259 2.941661 8.489011 44 H 3.136003 8.552046 5.751025 8.775871 1.080514 45 H 9.163870 2.726648 11.317427 2.162044 9.695368 46 H 7.457124 4.031384 8.803725 2.146765 7.220785 47 H 10.970529 5.067831 13.169757 3.406303 11.140361 48 H 9.612644 5.890394 11.101023 3.406752 9.088458 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391884 33 H 5.793974 4.974076 6.893726 6.218480 7.075117 34 H 7.004482 6.441827 8.237045 7.763175 8.570216 35 H 6.184701 4.663336 7.125243 5.846749 6.979250 36 H 7.651415 6.350102 8.709231 7.585745 8.679469 37 H 6.461346 5.534574 7.555029 6.775357 7.690658 38 H 6.962703 5.268639 7.825763 6.358754 7.562021 39 H 8.745063 6.945767 9.631622 8.025411 9.311101 40 H 11.158251 10.231463 12.394077 11.563462 12.578624 41 H 11.162325 9.422288 12.094410 10.502064 11.793522 42 H 9.289278 8.602898 10.445460 9.838558 10.693870 43 H 2.915831 4.304335 4.246505 5.302463 5.276732 44 H 9.947868 8.450148 10.721559 9.342922 10.443891 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400818 3.328654 0.000000 34 H 9.948951 2.561722 1.782501 0.000000 35 H 8.227827 3.061641 4.270752 4.700127 0.000000 36 H 9.964089 2.502123 4.748385 4.521419 1.777446 37 H 9.003256 2.487970 4.909420 4.831387 1.774742 38 H 8.742590 4.038741 2.568718 3.507329 3.451261 39 H 10.468094 4.301955 4.513870 4.670639 3.444756 40 H 13.943662 4.520844 6.127502 4.696107 6.452375 41 H 12.943699 5.786642 6.577090 6.217058 5.483994 42 H 12.003022 4.678377 3.636204 2.534514 6.707312 43 H 6.618761 5.166375 4.632642 5.208073 5.933092 44 H 11.474941 6.864968 4.778418 5.186551 7.124938 45 H 4.587305 6.825602 5.997887 7.008167 6.640114 46 H 4.600529 5.593201 4.470946 5.942194 3.822965 47 H 2.674482 8.950907 7.788135 9.076915 8.139958 48 H 2.673191 8.068385 6.704400 8.303168 6.075081 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964534 4.801582 0.000000 39 H 3.097214 4.633687 2.389005 0.000000 40 H 4.973703 6.199888 5.988074 4.955817 0.000000 41 H 4.461147 6.230694 4.723859 2.501634 4.297755 42 H 6.204775 6.991353 4.582092 5.345862 4.213191 43 H 6.842570 5.654553 6.600920 8.272237 9.366275 44 H 7.148836 8.296942 3.767691 4.597772 6.605422 45 H 7.951040 6.661119 7.482469 9.248827 11.197191 46 H 5.534210 4.945369 4.347682 5.924006 9.469616 47 H 9.689437 8.460527 8.859894 10.691174 13.301844 48 H 7.841334 7.199084 6.451509 8.004086 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127444 0.000000 43 H 10.431395 7.514618 0.000000 44 H 5.501800 4.169017 9.341495 0.000000 45 H 11.600506 9.311769 2.266638 10.393266 0.000000 46 H 8.400482 8.025088 4.774357 7.657025 4.295509 47 H 13.147511 11.272943 4.702306 11.668664 2.461119 48 H 10.446417 10.258410 6.322362 9.332959 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909705297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1537 403. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2819 2632. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000550 -0.000003191 -0.000002035 2 9 0.000000512 -0.000002408 -0.000000025 3 9 -0.000000237 0.000001291 0.000000752 4 8 -0.000000310 0.000001389 0.000000656 5 7 -0.000000030 -0.000001088 0.000002813 6 7 0.000000421 -0.000000188 -0.000001344 7 7 -0.000000449 0.000000189 0.000003431 8 7 0.000000165 -0.000001123 0.000005388 9 7 -0.000000434 0.000002802 -0.000001256 10 6 0.000000279 -0.000000032 0.000000298 11 6 0.000000164 -0.000000368 -0.000001496 12 6 0.000000355 -0.000001473 0.000001523 13 6 -0.000000043 0.000000431 0.000000352 14 6 -0.000000060 0.000000937 -0.000002767 15 6 0.000000176 -0.000001085 -0.000001640 16 6 0.000000082 -0.000000954 0.000000496 17 6 -0.000000693 0.000001935 0.000000407 18 6 0.000000531 -0.000001032 -0.000001859 19 6 -0.000000073 -0.000000573 0.000000128 20 6 -0.000000559 0.000002214 0.000000923 21 6 0.000000022 -0.000001880 0.000004327 22 6 0.000000856 -0.000002717 -0.000002175 23 6 -0.000000169 0.000001016 0.000000511 24 6 0.000000071 -0.000000351 -0.000001607 25 6 -0.000000190 -0.000000086 0.000005516 26 6 0.000000120 -0.000001138 -0.000002183 27 6 -0.000000255 0.000001261 -0.000000920 28 6 0.000000175 -0.000000375 -0.000001810 29 6 -0.000000489 0.000002088 -0.000000962 30 6 -0.000000123 0.000001329 -0.000001523 31 6 -0.000000408 0.000002042 -0.000001290 32 1 0.000000396 -0.000001415 -0.000001896 33 1 0.000000195 -0.000001397 0.000001623 34 1 0.000000420 -0.000002652 0.000001084 35 1 -0.000000259 0.000002038 -0.000002405 36 1 -0.000000167 0.000001469 -0.000002674 37 1 0.000000104 0.000000684 -0.000004017 38 1 -0.000000498 0.000001570 0.000001919 39 1 -0.000000614 0.000002870 0.000000896 40 1 0.000000370 -0.000001581 0.000000185 41 1 -0.000000782 0.000003457 0.000001117 42 1 0.000000415 -0.000003145 0.000003580 43 1 0.000000969 -0.000003711 -0.000002103 44 1 -0.000000602 0.000000982 0.000006264 45 1 0.000000684 -0.000002404 -0.000002500 46 1 -0.000000323 0.000001967 -0.000000789 47 1 0.000000408 -0.000001001 -0.000002285 48 1 -0.000000671 0.000003410 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000111 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= 2.73D-12 DEPred=-2.09D-11 R=-1.30D-01 Trust test=-1.30D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.40888697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32609 0.67391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56162 0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00001 -0.00000 -0.00001 -2.90087 D6 -0.82199 -0.00000 -0.00001 -0.00000 -0.00001 -0.82200 D7 1.30000 0.00000 -0.00001 -0.00000 -0.00001 1.29999 D8 3.02897 0.00000 0.00001 -0.00000 0.00001 3.02899 D9 0.01396 0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00001 -0.00000 0.00001 -1.01976 D11 1.05769 0.00000 0.00001 0.00000 0.00001 1.05771 D12 3.12696 0.00000 0.00001 0.00000 0.00001 3.12697 D13 1.96668 0.00000 0.00003 -0.00000 0.00003 1.96671 D14 -2.23904 0.00000 0.00003 -0.00000 0.00003 -2.23901 D15 -0.16978 0.00000 0.00003 -0.00000 0.00003 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 -0.00000 -0.00001 0.00000 -0.00001 -3.01911 D19 0.12977 -0.00000 -0.00002 0.00000 -0.00002 0.12975 D20 -0.00441 -0.00000 -0.00000 0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00001 -0.00000 0.00001 -0.92971 D31 1.22382 0.00000 0.00001 -0.00000 0.00001 1.22383 D32 -3.00989 0.00000 0.00001 -0.00000 0.00001 -3.00988 D33 -2.99581 0.00000 0.00001 -0.00000 0.00001 -2.99580 D34 -0.84227 0.00000 0.00001 -0.00000 0.00001 -0.84226 D35 1.20721 0.00000 0.00001 -0.00000 0.00001 1.20721 D36 1.16422 0.00000 0.00001 0.00000 0.00001 1.16423 D37 -2.96542 0.00000 0.00001 0.00000 0.00001 -2.96542 D38 -0.91595 0.00000 0.00001 0.00000 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00001 0.00000 0.00001 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00001 -0.00000 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00001 0.00000 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96503 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00001 -0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00001 -0.00000 0.00001 0.18417 D91 0.19219 0.00000 0.00001 -0.00000 0.00001 0.19219 D92 -2.94934 0.00000 0.00001 -0.00000 0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.908624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758478 -1.549776 2.613154 2 9 0 -3.555806 -0.925771 1.739884 3 9 0 -6.938355 -0.987069 -1.492553 4 8 0 -0.783354 0.307710 -1.220972 5 7 0 -2.204884 2.004742 0.785057 6 7 0 1.569472 -1.036507 0.238546 7 7 0 -1.995511 2.742854 -0.324606 8 7 0 -3.831050 3.466084 0.764904 9 7 0 8.697604 0.778797 -1.731832 10 6 0 -1.506805 -0.179103 -0.116116 11 6 0 -0.867425 -1.537319 0.291543 12 6 0 -1.388670 0.834268 1.047751 13 6 0 -2.976217 -0.397397 -0.489825 14 6 0 -0.783727 -2.490948 -0.902949 15 6 0 0.499031 -1.348835 0.899826 16 6 0 -3.934697 -0.765125 0.452716 17 6 0 -3.419994 -0.236717 -1.803085 18 6 0 2.669531 -0.932283 1.066359 19 6 0 -5.270006 -0.969415 0.152028 20 6 0 -4.751634 -0.432639 -2.158579 21 6 0 -3.307927 2.438376 1.413205 22 6 0 2.416820 -1.173170 2.389460 23 6 0 -5.651479 -0.795729 -1.169778 24 6 0 3.974362 -0.574138 0.479068 25 6 0 -2.994497 3.608087 -0.292227 26 6 0 5.158469 -0.666100 1.222942 27 6 0 4.034979 -0.132617 -0.849035 28 6 0 6.375830 -0.316986 0.660367 29 6 0 5.247863 0.217507 -1.423043 30 6 0 6.421633 0.126968 -0.666849 31 6 0 7.682351 0.488009 -1.256632 32 1 0 -1.519062 -1.968853 1.058442 33 1 0 -0.344497 1.144787 1.133292 34 1 0 -1.720152 0.407367 1.994161 35 1 0 -0.125940 -2.073305 -1.665884 36 1 0 -1.773977 -2.651236 -1.335299 37 1 0 -0.383423 -3.454989 -0.582204 38 1 0 -1.027230 1.242323 -1.341116 39 1 0 -2.694800 0.040875 -2.558930 40 1 0 -5.980316 -1.250624 0.919222 41 1 0 -5.092959 -0.308925 -3.179131 42 1 0 -3.676114 1.985245 2.323191 43 1 0 3.096199 -1.142913 3.228375 44 1 0 -3.115928 4.364877 -1.053826 45 1 0 5.135626 -1.024033 2.246408 46 1 0 3.118268 -0.065533 -1.422779 47 1 0 7.289901 -0.391360 1.238473 48 1 0 5.291615 0.561353 -2.450345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445788 0.000000 3 F 8.741551 4.679107 0.000000 4 O 4.530787 4.239651 6.295574 0.000000 5 N 4.975747 3.365204 6.045179 2.987444 0.000000 6 N 2.561234 5.341793 8.682296 3.077808 4.877872 7 N 5.885709 4.489483 6.301439 2.864040 1.349073 8 N 7.045470 4.507187 5.880648 4.817414 2.186399 9 N 9.345099 12.849297 15.737178 9.506391 11.256195 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114334 6.351533 2.387238 3.818186 12 C 3.569930 2.876329 6.369413 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826757 14 C 3.953123 4.137484 6.363076 2.816669 5.008022 15 C 1.744472 4.162498 7.821066 2.981013 4.309387 16 C 5.225807 1.351358 3.585428 3.726013 3.282510 17 C 6.219881 3.611906 3.610861 2.754474 3.633058 18 C 2.534955 6.261669 9.942963 4.323411 5.697822 19 C 6.537322 2.337022 2.342722 4.862739 4.317559 20 C 7.374196 4.107457 2.352176 4.144209 4.592576 21 C 5.820729 3.389049 5.775561 4.225174 1.341384 22 C 1.715217 6.012938 10.130348 5.046716 5.833814 23 C 7.481090 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643085 11.097081 5.128709 6.702786 25 C 7.009252 5.000041 6.173350 4.079731 2.086802 26 C 4.698244 8.733456 12.402020 6.498176 7.845006 27 C 4.972982 8.059257 11.025346 4.852685 6.795179 28 C 6.073532 10.008665 13.503762 7.428566 8.890142 29 C 6.290370 9.424213 12.245805 6.035275 7.975798 30 C 6.755828 10.317457 13.431759 7.228524 8.947115 31 C 8.189494 11.716401 14.696821 8.467699 10.209132 32 H 2.789255 2.387616 6.069614 3.304503 4.041603 33 H 3.266070 3.868808 7.410724 2.536898 2.078901 34 H 3.218255 2.282880 6.428940 3.350314 2.061191 35 H 4.400732 4.967904 6.900648 2.509855 5.192262 36 H 4.818384 3.950810 5.428166 3.122462 5.134172 37 H 3.891541 4.674725 7.063037 3.837431 5.915724 38 H 5.159537 4.537278 6.319377 0.973350 2.547305 39 H 6.419171 4.489492 4.494617 2.348395 3.908841 40 H 6.954872 2.580167 2.608440 5.832431 4.986912 41 H 8.326439 5.190380 2.590350 4.773606 5.422989 42 H 5.678562 2.971319 5.834104 4.872708 2.128557 43 H 2.451321 6.819966 11.090705 6.078810 6.631668 44 H 7.964979 5.999106 6.591415 4.682888 3.127575 45 H 4.423837 8.706734 12.639708 6.987889 8.074163 46 H 4.905134 7.435436 10.098998 3.924626 6.123440 47 H 6.774301 10.870436 14.500229 8.468472 9.802950 48 H 7.116546 9.901840 12.364754 6.203301 8.291484 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050958 2.253730 0.000000 9 N 7.614984 10.962688 13.054592 0.000000 10 C 3.213161 2.969871 4.411995 10.375841 0.000000 11 C 2.488391 4.469015 5.834482 10.047299 1.555552 12 C 3.592383 2.427822 3.601622 10.462413 1.547728 13 C 4.647825 3.293974 4.151093 11.798480 1.531824 14 C 2.992650 5.403294 6.895951 10.063494 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515015 4.082964 4.243977 12.912435 2.561572 17 C 5.450018 3.618411 4.524850 12.160285 2.551367 18 C 1.380677 6.099511 7.854557 6.862604 4.405373 19 C 6.840354 4.972971 4.703176 14.202088 3.854631 20 C 6.787285 4.587312 4.959261 13.510429 3.842506 21 C 6.102758 2.198893 1.322927 12.521112 3.526196 22 C 2.315838 6.493849 7.949701 7.761666 4.760348 23 C 7.360943 5.157712 5.021953 14.446150 4.320736 24 C 2.460718 6.876607 8.793723 5.387720 5.527521 25 C 6.533283 1.321987 1.355548 12.115386 4.072720 26 C 3.739939 8.074361 9.904352 4.831552 6.815873 27 C 2.842284 6.701505 8.799424 4.832192 5.590233 28 C 4.878188 8.967282 10.885906 3.509130 7.921986 29 C 4.226582 7.749220 9.887721 3.508719 6.891364 30 C 5.071182 8.820902 10.877368 2.595980 7.953434 31 C 6.475105 9.980682 12.062915 1.158064 9.283663 32 H 3.328745 4.933560 5.913543 10.941457 2.140781 33 H 3.036757 2.721238 4.204781 9.492233 2.159783 34 H 3.998572 3.302576 3.914424 11.070258 2.200621 35 H 2.752494 5.337575 7.093757 9.273283 2.810083 36 H 4.032739 5.492430 6.787047 11.026167 2.769337 37 H 3.215040 6.409247 7.848699 10.085219 3.494375 38 H 3.798849 2.054861 4.152329 9.743711 1.936767 39 H 5.212546 3.575178 4.906220 11.446200 2.725264 40 H 7.583433 5.776993 5.185604 15.052839 4.715123 41 H 7.523156 5.201524 5.603438 13.908898 4.717988 42 H 6.402570 3.226334 2.155260 13.076989 3.916698 43 H 3.358764 7.324505 8.677461 7.724789 5.770806 44 H 7.266234 2.101917 2.151048 12.364433 4.910838 45 H 4.092569 8.464790 10.136927 5.635981 7.100515 46 H 2.470134 5.936645 8.096375 5.651319 4.807449 47 H 5.842891 9.923980 11.780479 3.489070 8.902921 48 H 4.861856 7.898096 10.099421 3.487736 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889851 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839909 4.494282 17 C 3.548893 3.660676 1.395495 3.583533 4.888895 18 C 3.671031 4.426064 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853323 5.829662 20 C 4.723399 4.816133 2.436818 4.643008 6.145139 21 C 4.797950 2.527898 3.431205 6.002865 5.394392 22 C 3.914093 4.506855 6.162545 4.777028 2.434704 23 C 5.056935 5.074039 2.788912 5.161393 6.512908 24 C 4.940221 5.573968 7.020011 5.312583 3.585404 25 C 5.598251 3.473945 4.010397 6.516035 6.180357 26 C 6.159377 6.719139 8.317386 6.569565 4.720264 27 C 5.225674 5.826545 7.025384 5.365124 4.128030 28 C 7.354589 7.858938 9.422855 7.643907 5.971500 29 C 6.589080 7.108360 8.299669 6.632217 5.513670 30 C 7.537820 8.027512 9.414133 7.669839 6.301562 31 C 8.921741 9.365548 10.722733 8.981856 7.721683 32 H 1.094982 2.806172 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642763 34 H 2.721736 1.089870 2.897505 4.203613 3.034236 35 H 2.160695 4.172802 3.509396 1.090494 2.738304 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722319 38 H 3.227619 2.450272 2.685504 3.766775 3.750386 39 H 3.735665 3.917090 2.133652 3.578352 4.908650 40 H 5.159247 5.044453 3.426079 5.644754 6.480120 41 H 5.604433 5.735432 3.423563 5.339635 6.999261 42 H 4.942144 2.860752 3.752320 6.229783 5.529367 43 H 4.948823 5.364552 7.159264 5.825707 3.494256 44 H 6.457685 4.457045 4.797591 7.243222 7.037841 45 H 6.334160 6.888867 8.583802 6.863602 4.839090 46 H 4.581572 5.217820 6.174406 4.623681 3.728506 47 H 8.291674 8.766762 10.410583 8.612632 6.866393 48 H 7.060889 7.545685 8.551017 6.972859 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767558 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402617 4.184878 6.871073 4.129572 4.804650 22 C 6.652762 7.247260 1.368387 8.008428 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745875 1.475047 9.258593 9.117028 25 C 4.534743 4.152861 7.385251 5.131162 4.785213 26 C 9.126266 9.106659 2.508024 10.487705 10.473745 27 C 8.100022 7.516493 2.484482 9.396016 8.888728 28 C 10.322350 10.101149 3.778898 11.675169 11.479559 29 C 9.423558 8.688067 3.763899 10.701178 10.047569 30 C 10.454799 9.913674 4.266649 11.771450 11.286288 31 C 11.808810 11.139385 5.704549 13.109994 12.500603 32 H 2.766072 3.847359 4.314957 3.986232 4.812348 33 H 4.123164 4.470967 3.661020 5.449162 5.722547 34 H 2.941938 4.209915 4.682391 4.229710 5.209678 35 H 4.550431 3.773946 4.072069 5.566398 4.932704 36 H 3.379811 2.959409 5.335497 4.154863 3.803472 37 H 4.573617 4.590053 4.289795 5.531353 5.540832 38 H 3.962454 2.850666 4.918423 5.012227 4.164724 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336178 4.693492 7.096394 3.998057 5.204726 43 H 7.568389 8.282364 2.213758 8.915571 9.545274 44 H 5.408972 4.672100 8.125677 5.877824 5.187695 45 H 9.249601 9.498257 2.735426 10.614452 10.840275 46 H 7.331522 6.551550 2.673655 8.582550 7.912744 47 H 11.258273 11.134489 4.655109 12.620055 12.511603 48 H 9.762794 8.772001 4.633949 10.984691 10.096534 21 22 23 24 25 21 C 0.000000 22 C 6.838791 0.000000 23 C 4.756414 8.826556 0.000000 24 C 7.935968 2.536607 9.768553 0.000000 25 C 2.091640 7.702871 5.217590 8.164001 0.000000 26 C 9.019636 3.022337 11.072349 1.401398 9.329270 27 C 8.102222 3.766834 9.714426 1.400883 7.982257 28 C 10.096234 4.404154 12.175171 2.421992 10.203758 29 C 9.283216 4.948127 10.949268 2.422092 8.983946 30 C 10.214381 5.202875 12.118760 2.791740 10.045996 31 C 11.476853 6.616593 13.395766 4.229655 11.165126 32 H 4.769650 4.230353 4.839221 5.697246 5.924818 33 H 3.245557 3.817821 6.101950 4.694173 3.888760 34 H 2.642639 4.446222 5.187801 5.973805 4.134747 35 H 6.321478 4.870491 5.692970 4.864236 6.511049 36 H 5.984265 5.798386 4.301782 6.375709 6.461949 37 H 6.875037 4.677483 5.930373 5.330656 7.535837 38 H 3.770730 5.622569 5.056353 5.623924 3.250715 39 H 4.679935 7.217280 3.372181 7.354278 4.237069 40 H 4.581965 8.525227 2.163095 9.987341 5.830076 41 H 5.641237 9.388977 2.141594 9.781056 5.299125 42 H 1.081186 6.863223 4.882286 8.275326 3.152559 43 H 7.558658 1.079931 9.797253 2.941661 8.489006 44 H 3.136003 8.552046 5.751028 8.775868 1.080514 45 H 9.163847 2.726648 11.317424 2.162044 9.695365 46 H 7.457100 4.031384 8.803730 2.146765 7.220770 47 H 10.970501 5.067831 13.169757 3.406303 11.140353 48 H 9.612615 5.890393 11.101029 3.406751 9.088439 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531880 8.391885 33 H 5.793961 4.974052 6.893710 6.218455 7.075096 34 H 7.004465 6.441807 8.237027 7.763154 8.570196 35 H 6.184701 4.663342 7.125245 5.846756 6.979254 36 H 7.651416 6.350107 8.709234 7.585751 8.679473 37 H 6.461349 5.534585 7.555034 6.775369 7.690668 38 H 6.962711 5.268639 7.825770 6.358754 7.562024 39 H 8.745068 6.945773 9.631629 8.025418 9.311108 40 H 11.158246 10.231461 12.394072 11.563460 12.578621 41 H 11.162329 9.422297 12.094417 10.502075 11.793531 42 H 9.289243 8.602867 10.445422 9.838523 10.693832 43 H 2.915831 4.304333 4.246504 5.302461 5.276730 44 H 9.947867 8.450140 10.721556 9.342912 10.443883 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400796 3.328657 0.000000 34 H 9.948930 2.561723 1.782501 0.000000 35 H 8.227832 3.061641 4.270745 4.700124 0.000000 36 H 9.964094 2.502124 4.748383 4.521421 1.777446 37 H 9.003266 2.487970 4.909418 4.831386 1.774742 38 H 8.742592 4.038741 2.568721 3.507330 3.451259 39 H 10.468102 4.301947 4.513873 4.670641 3.444754 40 H 13.943659 4.520843 6.127501 4.696107 6.452386 41 H 12.943710 5.786633 6.577093 6.217061 5.483997 42 H 12.002982 4.678393 3.636193 2.534512 6.707330 43 H 6.618759 5.166374 4.632638 5.208060 5.933092 44 H 11.474932 6.864969 4.778420 5.186551 7.124944 45 H 4.587305 6.825600 5.997879 7.008154 6.640111 46 H 4.600529 5.593203 4.470919 5.942172 3.822974 47 H 2.674482 8.950906 7.788122 9.076898 8.139958 48 H 2.673190 8.068386 6.704373 8.303145 6.075089 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964526 4.801580 0.000000 39 H 3.097200 4.633678 2.389004 0.000000 40 H 4.973718 6.199896 5.988069 4.955817 0.000000 41 H 4.461141 6.230688 4.723857 2.501634 4.297755 42 H 6.204807 6.991372 4.582103 5.345901 4.213232 43 H 6.842571 5.654554 6.600929 8.272239 9.366265 44 H 7.148840 8.296946 3.767697 4.597791 6.605414 45 H 7.951039 6.661118 7.482479 9.248831 11.197184 46 H 5.534218 4.945384 4.347678 5.924012 9.469616 47 H 9.689438 8.460531 8.859902 10.691181 13.301838 48 H 7.841342 7.199098 6.451505 8.004094 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127496 0.000000 43 H 10.431394 7.514583 0.000000 44 H 5.501818 4.169017 9.341495 0.000000 45 H 11.600508 9.311735 2.266639 10.393269 0.000000 46 H 8.400491 8.025061 4.774356 7.657013 4.295509 47 H 13.147518 11.272903 4.702305 11.668663 2.461120 48 H 10.446429 10.258377 6.322360 9.332944 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907543693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3341 3021. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2409 910. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000838 -0.000003176 -0.000001976 2 9 0.000000512 -0.000002414 -0.000000116 3 9 -0.000000349 0.000001278 0.000000701 4 8 -0.000000343 0.000001410 0.000000681 5 7 0.000000040 -0.000001159 0.000003201 6 7 0.000000111 -0.000000208 -0.000001589 7 7 -0.000000188 0.000000248 0.000004111 8 7 -0.000000108 -0.000001288 0.000005292 9 7 -0.000000551 0.000002727 -0.000001208 10 6 -0.000000077 -0.000000004 0.000000293 11 6 0.000000162 -0.000000437 -0.000001563 12 6 0.000000198 -0.000001346 0.000001487 13 6 -0.000000153 0.000000320 0.000000399 14 6 -0.000000049 0.000001016 -0.000002727 15 6 0.000000373 -0.000001055 -0.000001692 16 6 0.000000217 -0.000000857 0.000000132 17 6 -0.000000389 0.000001926 0.000000801 18 6 0.000000294 -0.000001139 -0.000001698 19 6 0.000000158 -0.000000607 0.000000333 20 6 -0.000000535 0.000002267 0.000000784 21 6 0.000000252 -0.000002025 0.000003853 22 6 0.000000698 -0.000002757 -0.000001925 23 6 -0.000000257 0.000000967 0.000000653 24 6 0.000000198 -0.000000306 -0.000001647 25 6 -0.000000445 0.000000152 0.000005285 26 6 0.000000408 -0.000001123 -0.000002050 27 6 -0.000000215 0.000001331 -0.000001146 28 6 0.000000184 -0.000000368 -0.000001917 29 6 -0.000000419 0.000002112 -0.000001021 30 6 -0.000000249 0.000001253 -0.000001389 31 6 -0.000000251 0.000002128 -0.000001359 32 1 0.000000434 -0.000001428 -0.000001900 33 1 0.000000208 -0.000001440 0.000001594 34 1 0.000000500 -0.000002578 0.000001035 35 1 -0.000000282 0.000002002 -0.000002392 36 1 -0.000000148 0.000001476 -0.000002667 37 1 0.000000106 0.000000655 -0.000004015 38 1 -0.000000440 0.000001537 0.000001882 39 1 -0.000000684 0.000002910 0.000000853 40 1 0.000000328 -0.000001599 0.000000137 41 1 -0.000000821 0.000003485 0.000001046 42 1 0.000000443 -0.000003145 0.000003469 43 1 0.000000924 -0.000003733 -0.000002114 44 1 -0.000000598 0.000001039 0.000006246 45 1 0.000000658 -0.000002376 -0.000002487 46 1 -0.000000369 0.000001947 -0.000000787 47 1 0.000000353 -0.000000983 -0.000002287 48 1 -0.000000678 0.000003366 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000038 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= -4.00D-11 DEPred=-4.91D-11 R= 8.15D-01 Trust test= 8.15D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.90793111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02899 -0.00000 0.00000 -0.00001 -0.00001 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00001 -0.00001 -1.01977 D11 1.05771 -0.00000 0.00000 -0.00001 -0.00001 1.05769 D12 3.12697 -0.00000 0.00000 -0.00001 -0.00001 3.12695 D13 1.96671 -0.00000 0.00000 -0.00003 -0.00003 1.96668 D14 -2.23901 -0.00000 0.00000 -0.00003 -0.00003 -2.23904 D15 -0.16975 -0.00000 0.00000 -0.00003 -0.00003 -0.16978 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00001 0.00001 -3.01909 D19 0.12975 0.00000 0.00000 0.00002 0.00002 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16423 0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18182 -0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.013135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758485 -1.549766 2.613160 2 9 0 -3.555810 -0.925785 1.739881 3 9 0 -6.938347 -0.987068 -1.492567 4 8 0 -0.783350 0.307722 -1.220958 5 7 0 -2.204894 2.004744 0.785068 6 7 0 1.569475 -1.036502 0.238550 7 7 0 -1.995506 2.742867 -0.324585 8 7 0 -3.831082 3.466062 0.764885 9 7 0 8.697608 0.778774 -1.731849 10 6 0 -1.506804 -0.179097 -0.116106 11 6 0 -0.867422 -1.537312 0.291552 12 6 0 -1.388678 0.834272 1.047764 13 6 0 -2.976215 -0.397394 -0.489823 14 6 0 -0.783725 -2.490940 -0.902941 15 6 0 0.499035 -1.348828 0.899832 16 6 0 -3.934696 -0.765132 0.452712 17 6 0 -3.419988 -0.236704 -1.803082 18 6 0 2.669536 -0.932278 1.066361 19 6 0 -5.270004 -0.969423 0.152019 20 6 0 -4.751625 -0.432627 -2.158582 21 6 0 -3.307960 2.438357 1.413191 22 6 0 2.416827 -1.173163 2.389462 23 6 0 -5.651474 -0.795727 -1.169786 24 6 0 3.974367 -0.574139 0.479065 25 6 0 -2.994506 3.608084 -0.292225 26 6 0 5.158475 -0.666095 1.222940 27 6 0 4.034982 -0.132627 -0.849041 28 6 0 6.375835 -0.316988 0.660360 29 6 0 5.247866 0.217491 -1.423053 30 6 0 6.421637 0.126956 -0.666860 31 6 0 7.682355 0.487991 -1.256646 32 1 0 -1.519058 -1.968848 1.058451 33 1 0 -0.344507 1.144794 1.133312 34 1 0 -1.720164 0.407367 1.994171 35 1 0 -0.125941 -2.073295 -1.665877 36 1 0 -1.773975 -2.651230 -1.335289 37 1 0 -0.383418 -3.454981 -0.582198 38 1 0 -1.027223 1.242336 -1.341097 39 1 0 -2.694792 0.040897 -2.558923 40 1 0 -5.980315 -1.250639 0.919208 41 1 0 -5.092948 -0.308905 -3.179134 42 1 0 -3.676162 1.985214 2.323165 43 1 0 3.096208 -1.142906 3.228376 44 1 0 -3.115929 4.364879 -1.053821 45 1 0 5.135632 -1.024020 2.246409 46 1 0 3.118271 -0.065547 -1.422784 47 1 0 7.289906 -0.391357 1.238466 48 1 0 5.291618 0.561329 -2.450358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741559 4.679107 0.000000 4 O 4.530781 4.239651 6.295574 0.000000 5 N 4.975749 3.365211 6.045175 2.987442 0.000000 6 N 2.561234 5.341797 8.682295 3.077805 4.877881 7 N 5.885704 4.489497 6.301451 2.864042 1.349073 8 N 7.045479 4.507184 5.880608 4.817401 2.186399 9 N 9.345100 12.849307 15.737171 9.506391 11.256218 10 C 3.802521 2.863678 5.661194 1.407507 2.463454 11 C 2.834360 3.114330 6.351534 2.387237 3.818187 12 C 3.569931 2.876332 6.369411 2.406403 1.450939 13 C 4.990435 2.363621 4.129371 2.416692 2.826756 14 C 3.953124 4.137472 6.363071 2.816672 5.008021 15 C 1.744473 4.162501 7.821068 2.981009 4.309391 16 C 5.225814 1.351358 3.585428 3.726012 3.282513 17 C 6.219884 3.611906 3.610862 2.754474 3.633051 18 C 2.534955 6.261677 9.942964 4.323407 5.697833 19 C 6.537331 2.337022 2.342722 4.862739 4.317559 20 C 7.374201 4.107456 2.352177 4.144209 4.592569 21 C 5.820740 3.389042 5.775524 4.225163 1.341384 22 C 1.715217 6.012947 10.130354 5.046710 5.833822 23 C 7.481098 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643093 11.097080 5.128706 6.702801 25 C 7.009253 5.000048 6.173340 4.079724 2.086802 26 C 4.698244 8.733465 12.402020 6.498171 7.845018 27 C 4.972983 8.059264 11.025342 4.852685 6.795199 28 C 6.073532 10.008674 13.503761 7.428563 8.890158 29 C 6.290370 9.424221 12.245799 6.035276 7.975820 30 C 6.755829 10.317466 13.431754 7.228522 8.947135 31 C 8.189495 11.716410 14.696816 8.467699 10.209154 32 H 2.789256 2.387611 6.069620 3.304503 4.041602 33 H 3.266067 3.868809 7.410722 2.536899 2.078901 34 H 3.218263 2.282882 6.428937 3.350314 2.061191 35 H 4.400733 4.967894 6.900639 2.509857 5.192262 36 H 4.818384 3.950793 5.428160 3.122468 5.134170 37 H 3.891542 4.674714 7.063035 3.837433 5.915724 38 H 5.159529 4.537281 6.319381 0.973350 2.547303 39 H 6.419172 4.489492 4.494617 2.348395 3.908832 40 H 6.954882 2.580167 2.608440 5.832431 4.986915 41 H 8.326444 5.190380 2.590350 4.773606 5.422980 42 H 5.678580 2.971299 5.834049 4.872694 2.128557 43 H 2.451321 6.819977 11.090712 6.078804 6.631677 44 H 7.964977 5.999116 6.591412 4.682882 3.127576 45 H 4.423837 8.706743 12.639711 6.987883 8.074172 46 H 4.905135 7.435443 10.098992 3.924628 6.123463 47 H 6.774302 10.870445 14.500228 8.468467 9.802964 48 H 7.116546 9.901847 12.364746 6.203304 8.291509 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050966 2.253730 0.000000 9 N 7.614985 10.962698 13.054627 0.000000 10 C 3.213163 2.969876 4.411983 10.375846 0.000000 11 C 2.488390 4.469019 5.834473 10.047299 1.555552 12 C 3.592394 2.427822 3.601621 10.462433 1.547728 13 C 4.647825 3.293984 4.151069 11.798481 1.531824 14 C 2.992647 5.403300 6.895934 10.063488 2.546875 15 C 1.296411 4.946099 6.476981 8.869557 2.534520 16 C 5.515016 4.082978 4.243959 12.912438 2.561572 17 C 5.450016 3.618417 4.524812 12.160280 2.551367 18 C 1.380677 6.099511 7.854573 6.862604 4.405375 19 C 6.840355 4.972986 4.703150 14.202089 3.854631 20 C 6.787283 4.587320 4.959217 13.510421 3.842506 21 C 6.102769 2.198893 1.322927 12.521148 3.526184 22 C 2.315838 6.493845 7.949718 7.761667 4.760349 23 C 7.360943 5.157724 5.021914 14.446145 4.320736 24 C 2.460718 6.876610 8.793745 5.387720 5.527524 25 C 6.533286 1.321987 1.355548 12.115406 4.072716 26 C 3.739939 8.074360 9.904376 4.831552 6.815875 27 C 2.842283 6.701516 8.799448 4.832192 5.590238 28 C 4.878189 8.967284 10.885933 3.509130 7.921989 29 C 4.226581 7.749232 9.887749 3.508720 6.891369 30 C 5.071181 8.820909 10.877397 2.595981 7.953438 31 C 6.475106 9.980691 12.062948 1.158064 9.283667 32 H 3.328744 4.933564 5.913534 10.941456 2.140781 33 H 3.036771 2.721231 4.204786 9.492258 2.159784 34 H 3.998586 3.302576 3.914426 11.070283 2.200621 35 H 2.752492 5.337580 7.093741 9.273277 2.810082 36 H 4.032737 5.492439 6.787023 11.026162 2.769338 37 H 3.215035 6.409252 7.848684 10.085208 3.494375 38 H 3.798845 2.054863 4.152318 9.743712 1.936768 39 H 5.212544 3.575180 4.906181 11.446192 2.725264 40 H 7.583435 5.777008 5.185585 15.052843 4.715122 41 H 7.523153 5.201529 5.603388 13.908886 4.717988 42 H 6.402585 3.226333 2.155260 13.077034 3.916682 43 H 3.358764 7.324501 8.677483 7.724790 5.770807 44 H 7.266234 2.101917 2.151048 12.364447 4.910836 45 H 4.092570 8.464785 10.136948 5.635981 7.100516 46 H 2.470133 5.936661 8.096398 5.651319 4.807455 47 H 5.842892 9.923980 11.780507 3.489069 8.902923 48 H 4.861855 7.898113 10.099451 3.487737 7.226030 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059512 0.000000 15 C 1.507560 2.889856 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839900 4.494284 17 C 3.548896 3.660673 1.395495 3.583534 4.888896 18 C 3.671031 4.426076 5.880672 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853314 5.829664 20 C 4.723401 4.816129 2.436818 4.643008 6.145141 21 C 4.797941 2.527898 3.431180 6.002849 5.394396 22 C 3.914093 4.506863 6.162548 4.777027 2.434704 23 C 5.056936 5.074037 2.788912 5.161389 6.512910 24 C 4.940221 5.573983 7.020012 5.312580 3.585404 25 C 5.598248 3.473944 4.010391 6.516029 6.180356 26 C 6.159378 6.719151 8.317387 6.569563 4.720265 27 C 5.225674 5.826565 7.025384 5.365117 4.128029 28 C 7.354589 7.858953 9.422856 7.643904 5.971501 29 C 6.589079 7.108381 8.299669 6.632210 5.513669 30 C 7.537820 8.027531 9.414133 7.669834 6.301561 31 C 8.921741 9.365567 10.722734 8.981850 7.721683 32 H 1.094982 2.806170 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190203 2.642768 34 H 2.721738 1.089870 2.897504 4.203614 3.034245 35 H 2.160695 4.172805 3.509389 1.090494 2.738305 36 H 2.170084 4.239826 2.690720 1.092343 3.443631 37 H 2.162210 4.697341 4.009983 1.092015 2.722318 38 H 3.227618 2.450270 2.685507 3.766778 3.750380 39 H 3.735670 3.917087 2.133652 3.578359 4.908651 40 H 5.159245 5.044454 3.426079 5.644744 6.480123 41 H 5.604437 5.735428 3.423563 5.339638 6.999262 42 H 4.942131 2.860751 3.752285 6.229760 5.529374 43 H 4.948824 5.364560 7.159267 5.825706 3.494256 44 H 6.457683 4.457044 4.797589 7.243218 7.037838 45 H 6.334161 6.888877 8.583803 6.863602 4.839091 46 H 4.581571 5.217841 6.174406 4.623671 3.728505 47 H 8.291674 8.766776 10.410584 8.612629 6.866393 48 H 7.060888 7.545708 8.551018 6.972849 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634786 6.767556 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402596 4.184843 6.871093 4.129544 4.804611 22 C 6.652769 7.247260 1.368387 8.008435 8.521726 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911413 7.745872 1.475047 9.258596 9.117025 25 C 4.534744 4.152845 7.385257 5.131161 4.785196 26 C 9.126270 9.106657 2.508024 10.487709 10.473742 27 C 8.100025 7.516489 2.484482 9.396016 8.888722 28 C 10.322354 10.101145 3.778898 11.675172 11.479555 29 C 9.423561 8.688061 3.763899 10.701178 10.047561 30 C 10.454803 9.913669 4.266649 11.771452 11.286282 31 C 11.808814 11.139380 5.704549 13.109996 12.500595 32 H 2.766073 3.847366 4.314957 3.986235 4.812356 33 H 4.123165 4.470964 3.661033 5.449162 5.722544 34 H 2.941938 4.209912 4.682409 4.229709 5.209675 35 H 4.550421 3.773942 4.072067 5.566387 4.932698 36 H 3.379798 2.959413 5.335495 4.154850 3.803474 37 H 4.573609 4.590057 4.289790 5.531347 5.540835 38 H 3.962458 2.850668 4.918417 5.012231 4.164727 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656959 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336140 4.693448 7.096421 3.998010 5.204674 43 H 7.568397 8.282365 2.213758 8.915580 9.545276 44 H 5.408977 4.672088 8.125679 5.877828 5.187684 45 H 9.249606 9.498256 2.735427 10.614457 10.840274 46 H 7.331524 6.551545 2.673655 8.582549 7.912737 47 H 11.258278 11.134485 4.655109 12.620058 12.511600 48 H 9.762796 8.771995 4.633949 10.984690 10.096525 21 22 23 24 25 21 C 0.000000 22 C 6.838813 0.000000 23 C 4.756378 8.826561 0.000000 24 C 7.935994 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217581 8.164010 0.000000 26 C 9.019663 3.022337 11.072349 1.401398 9.329278 27 C 8.102250 3.766835 9.714423 1.400883 7.982273 28 C 10.096264 4.404154 12.175170 2.421992 10.203769 29 C 9.283247 4.948128 10.949263 2.422092 8.983963 30 C 10.214413 5.202876 12.118757 2.791739 10.046012 31 C 11.476888 6.616594 13.395762 4.229656 11.165144 32 H 4.769640 4.230354 4.839227 5.697246 5.924816 33 H 3.245564 3.817827 6.101949 4.694192 3.888759 34 H 2.642641 4.446237 5.187799 5.973825 4.134748 35 H 6.321464 4.870491 5.692960 4.864234 6.511042 36 H 5.984242 5.798385 4.301776 6.375706 6.461942 37 H 6.875023 4.677481 5.930371 5.330649 7.535831 38 H 3.770720 5.622560 5.056356 5.623920 3.250708 39 H 4.679901 7.217278 3.372181 7.354272 4.237048 40 H 4.581942 8.525236 2.163095 9.987346 5.830079 41 H 5.641195 9.388978 2.141594 9.781051 5.299104 42 H 1.081186 6.863254 4.882233 8.275360 3.152559 43 H 7.558683 1.079931 9.797259 2.941661 8.489012 44 H 3.136003 8.552046 5.751026 8.775872 1.080514 45 H 9.163872 2.726648 11.317427 2.162044 9.695370 46 H 7.457126 4.031384 8.803725 2.146765 7.220787 47 H 10.970532 5.067831 13.169757 3.406303 11.140363 48 H 9.612647 5.890394 11.101023 3.406752 9.088460 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152852 8.075670 7.531879 8.391884 33 H 5.793976 4.974078 6.893728 6.218483 7.075119 34 H 7.004484 6.441829 8.237047 7.763177 8.570218 35 H 6.184700 4.663335 7.125243 5.846749 6.979249 36 H 7.651415 6.350101 8.709231 7.585745 8.679468 37 H 6.461345 5.534573 7.555028 6.775356 7.690657 38 H 6.962704 5.268640 7.825764 6.358755 7.562023 39 H 8.745063 6.945767 9.631622 8.025410 9.311101 40 H 11.158252 10.231464 12.394078 11.563462 12.578625 41 H 11.162325 9.422288 12.094410 10.502064 11.793522 42 H 9.289281 8.602900 10.445463 9.838560 10.693873 43 H 2.915831 4.304334 4.246505 5.302463 5.276731 44 H 9.947869 8.450150 10.721561 9.342924 10.443893 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400821 3.328654 0.000000 34 H 9.948953 2.561721 1.782501 0.000000 35 H 8.227827 3.061641 4.270753 4.700127 0.000000 36 H 9.964089 2.502123 4.748386 4.521418 1.777446 37 H 9.003255 2.487970 4.909421 4.831387 1.774742 38 H 8.742592 4.038741 2.568718 3.507329 3.451261 39 H 10.468094 4.301955 4.513870 4.670639 3.444755 40 H 13.943663 4.520844 6.127502 4.696107 6.452374 41 H 12.943699 5.786642 6.577090 6.217057 5.483993 42 H 12.003025 4.678376 3.636204 2.534514 6.707311 43 H 6.618761 5.166375 4.632643 5.208075 5.933092 44 H 11.474944 6.864968 4.778418 5.186551 7.124938 45 H 4.587305 6.825601 5.997888 7.008169 6.640113 46 H 4.600529 5.593201 4.470948 5.942195 3.822964 47 H 2.674482 8.950906 7.788137 9.076917 8.139958 48 H 2.673191 8.068385 6.704403 8.303170 6.075080 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964534 4.801582 0.000000 39 H 3.097214 4.633687 2.389004 0.000000 40 H 4.973702 6.199887 5.988074 4.955817 0.000000 41 H 4.461147 6.230694 4.723859 2.501634 4.297755 42 H 6.204774 6.991353 4.582091 5.345861 4.213189 43 H 6.842570 5.654552 6.600920 8.272237 9.366276 44 H 7.148836 8.296942 3.767691 4.597773 6.605422 45 H 7.951040 6.661118 7.482469 9.248827 11.197192 46 H 5.534210 4.945369 4.347683 5.924005 9.469617 47 H 9.689437 8.460526 8.859895 10.691174 13.301845 48 H 7.841334 7.199083 6.451510 8.004085 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127443 0.000000 43 H 10.431395 7.514621 0.000000 44 H 5.501801 4.169017 9.341496 0.000000 45 H 11.600506 9.311772 2.266638 10.393268 0.000000 46 H 8.400481 8.025090 4.774357 7.657026 4.295509 47 H 13.147511 11.272946 4.702306 11.668666 2.461120 48 H 10.446417 10.258413 6.322362 9.332961 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908765273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3361 2949. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000645 -0.000003134 -0.000002038 2 9 0.000000500 -0.000002406 -0.000000083 3 9 -0.000000295 0.000001282 0.000000729 4 8 -0.000000316 0.000001431 0.000000673 5 7 -0.000000049 -0.000001083 0.000002848 6 7 0.000000282 -0.000000167 -0.000001464 7 7 -0.000000454 0.000000045 0.000003662 8 7 0.000000041 -0.000001099 0.000005373 9 7 -0.000000383 0.000002814 -0.000001277 10 6 0.000000143 -0.000000038 0.000000330 11 6 0.000000158 -0.000000374 -0.000001505 12 6 0.000000277 -0.000001403 0.000001514 13 6 -0.000000148 0.000000391 0.000000369 14 6 -0.000000063 0.000000954 -0.000002765 15 6 0.000000218 -0.000001132 -0.000001644 16 6 0.000000187 -0.000000897 0.000000359 17 6 -0.000000564 0.000001925 0.000000584 18 6 0.000000457 -0.000001070 -0.000001750 19 6 0.000000008 -0.000000581 0.000000208 20 6 -0.000000530 0.000002236 0.000000857 21 6 0.000000249 -0.000002012 0.000004236 22 6 0.000000802 -0.000002771 -0.000002066 23 6 -0.000000205 0.000001001 0.000000569 24 6 0.000000072 -0.000000334 -0.000001635 25 6 -0.000000204 0.000000039 0.000005431 26 6 0.000000320 -0.000001132 -0.000002105 27 6 -0.000000208 0.000001314 -0.000001084 28 6 0.000000224 -0.000000276 -0.000002105 29 6 -0.000000228 0.000002087 -0.000000847 30 6 0.000000027 0.000001358 -0.000001556 31 6 -0.000000846 0.000001924 -0.000001091 32 1 0.000000417 -0.000001414 -0.000001909 33 1 0.000000190 -0.000001414 0.000001615 34 1 0.000000456 -0.000002631 0.000001052 35 1 -0.000000265 0.000002026 -0.000002404 36 1 -0.000000149 0.000001470 -0.000002669 37 1 0.000000108 0.000000677 -0.000004017 38 1 -0.000000465 0.000001553 0.000001898 39 1 -0.000000643 0.000002868 0.000000881 40 1 0.000000351 -0.000001583 0.000000173 41 1 -0.000000801 0.000003460 0.000001087 42 1 0.000000420 -0.000003121 0.000003558 43 1 0.000000959 -0.000003716 -0.000002110 44 1 -0.000000613 0.000001007 0.000006247 45 1 0.000000660 -0.000002411 -0.000002479 46 1 -0.000000368 0.000001959 -0.000000788 47 1 0.000000336 -0.000001006 -0.000002282 48 1 -0.000000711 0.000003385 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000092 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= 4.09D-11 DEPred=-1.01D-11 R=-4.04D+00 Trust test=-4.04D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.88125186D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00002 -0.00002 -2.90088 D6 -0.82199 -0.00000 0.00000 -0.00002 -0.00002 -0.82201 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29998 D8 3.02897 0.00000 0.00000 0.00004 0.00004 3.02901 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00003 0.00003 -1.01974 D11 1.05769 0.00000 0.00000 0.00004 0.00004 1.05773 D12 3.12695 0.00000 0.00000 0.00004 0.00004 3.12699 D13 1.96668 0.00000 0.00000 0.00008 0.00008 1.96676 D14 -2.23904 0.00000 0.00000 0.00008 0.00008 -2.23896 D15 -0.16978 0.00000 0.00000 0.00008 0.00008 -0.16970 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 -0.00000 0.00000 -0.00004 -0.00004 -3.01913 D19 0.12976 -0.00000 0.00000 -0.00004 -0.00004 0.12972 D20 -0.00441 -0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00731 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00002 0.00002 -0.92970 D31 1.22382 0.00000 0.00000 0.00002 0.00002 1.22384 D32 -3.00989 0.00000 0.00000 0.00002 0.00002 -3.00987 D33 -2.99581 0.00000 0.00000 0.00002 0.00002 -2.99579 D34 -0.84227 0.00000 0.00000 0.00002 0.00002 -0.84225 D35 1.20721 0.00000 0.00000 0.00002 0.00002 1.20722 D36 1.16422 0.00000 0.00000 0.00002 0.00002 1.16424 D37 -2.96542 0.00000 0.00000 0.00002 0.00002 -2.96540 D38 -0.91595 0.00000 0.00000 0.00002 0.00002 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00002 0.00002 0.09975 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00002 0.00002 -1.95862 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93699 D53 2.20572 0.00000 0.00000 0.00002 0.00002 2.20574 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00001 0.00001 1.86189 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17300 0.00000 0.00000 0.00001 0.00001 -0.17300 D68 2.96503 0.00000 0.00000 0.00001 0.00001 2.96505 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00001 -0.00001 -3.13514 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00772 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00002 0.00002 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.081755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758468 -1.549793 2.613144 2 9 0 -3.555802 -0.925749 1.739889 3 9 0 -6.938367 -0.987071 -1.492531 4 8 0 -0.783360 0.307693 -1.220996 5 7 0 -2.204869 2.004739 0.785039 6 7 0 1.569468 -1.036513 0.238541 7 7 0 -1.995520 2.742833 -0.324640 8 7 0 -3.830997 3.466122 0.764936 9 7 0 8.697598 0.778833 -1.731805 10 6 0 -1.506806 -0.179112 -0.116132 11 6 0 -0.867429 -1.537329 0.291530 12 6 0 -1.388657 0.834262 1.047730 13 6 0 -2.976222 -0.397403 -0.489830 14 6 0 -0.783730 -2.490960 -0.902961 15 6 0 0.499026 -1.348847 0.899816 16 6 0 -3.934698 -0.765115 0.452720 17 6 0 -3.420004 -0.236740 -1.803090 18 6 0 2.669524 -0.932289 1.066357 19 6 0 -5.270010 -0.969403 0.152041 20 6 0 -4.751646 -0.432661 -2.158576 21 6 0 -3.307874 2.438409 1.413228 22 6 0 2.416810 -1.173183 2.389456 23 6 0 -5.651489 -0.795733 -1.169764 24 6 0 3.974355 -0.574138 0.479071 25 6 0 -2.994483 3.608092 -0.292230 26 6 0 5.158462 -0.666108 1.222946 27 6 0 4.034973 -0.132599 -0.849026 28 6 0 6.375823 -0.316985 0.660377 29 6 0 5.247858 0.217533 -1.423027 30 6 0 6.421627 0.126986 -0.666834 31 6 0 7.682344 0.488037 -1.256609 32 1 0 -1.519069 -1.968861 1.058428 33 1 0 -0.344482 1.144777 1.133262 34 1 0 -1.720133 0.407365 1.994144 35 1 0 -0.125939 -2.073319 -1.665893 36 1 0 -1.773979 -2.651245 -1.335315 37 1 0 -0.383431 -3.455002 -0.582214 38 1 0 -1.027241 1.242303 -1.341146 39 1 0 -2.694812 0.040839 -2.558942 40 1 0 -5.980317 -1.250599 0.919243 41 1 0 -5.092976 -0.308959 -3.179127 42 1 0 -3.676038 1.985297 2.323234 43 1 0 3.096187 -1.142926 3.228373 44 1 0 -3.115926 4.364876 -1.053833 45 1 0 5.135617 -1.024056 2.246407 46 1 0 3.118263 -0.065509 -1.422770 47 1 0 7.289893 -0.391366 1.238483 48 1 0 5.291611 0.561393 -2.450325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445777 0.000000 3 F 8.741538 4.679107 0.000000 4 O 4.530796 4.239652 6.295574 0.000000 5 N 4.975744 3.365192 6.045185 2.987446 0.000000 6 N 2.561234 5.341789 8.682298 3.077813 4.877858 7 N 5.885717 4.489460 6.301420 2.864035 1.349073 8 N 7.045457 4.507194 5.880717 4.817436 2.186398 9 N 9.345098 12.849283 15.737187 9.506390 11.256160 10 C 3.802523 2.863680 5.661195 1.407507 2.463455 11 C 2.834359 3.114341 6.351531 2.387238 3.818186 12 C 3.569928 2.876324 6.369416 2.406403 1.450939 13 C 4.990427 2.363622 4.129371 2.416694 2.826759 14 C 3.953121 4.137502 6.363083 2.816665 5.008023 15 C 1.744472 4.162495 7.821062 2.981020 4.309381 16 C 5.225797 1.351358 3.585428 3.726013 3.282505 17 C 6.219876 3.611907 3.610861 2.754475 3.633069 18 C 2.534955 6.261659 9.942961 4.323419 5.697805 19 C 6.537310 2.337022 2.342722 4.862739 4.317557 20 C 7.374188 4.107457 2.352176 4.144210 4.592588 21 C 5.820712 3.389060 5.775624 4.225193 1.341384 22 C 1.715218 6.012925 10.130341 5.046726 5.833803 23 C 7.481079 3.588159 1.340464 4.991879 4.852123 24 C 3.980968 7.643073 11.097082 5.128714 6.702763 25 C 7.009252 5.000029 6.173367 4.079743 2.086801 26 C 4.698244 8.733444 12.402020 6.498183 7.844987 27 C 4.972982 8.059246 11.025353 4.852685 6.795147 28 C 6.073532 10.008652 13.503765 7.428572 8.890119 29 C 6.290369 9.424201 12.245815 6.035274 7.975763 30 C 6.755828 10.317444 13.431766 7.228526 8.947085 31 C 8.189493 11.716387 14.696829 8.467700 10.209099 32 H 2.789253 2.387625 6.069604 3.304502 4.041604 33 H 3.266077 3.868804 7.410727 2.536898 2.078902 34 H 3.218244 2.282875 6.428944 3.350313 2.061190 35 H 4.400729 4.967920 6.900664 2.509851 5.192262 36 H 4.818382 3.950836 5.428176 3.122452 5.134175 37 H 3.891538 4.674743 7.063041 3.837428 5.915724 38 H 5.159551 4.537273 6.319370 0.973350 2.547308 39 H 6.419168 4.489492 4.494618 2.348395 3.908857 40 H 6.954857 2.580166 2.608440 5.832431 4.986907 41 H 8.326432 5.190380 2.590350 4.773607 5.423005 42 H 5.678534 2.971353 5.834195 4.872731 2.128558 43 H 2.451322 6.819950 11.090695 6.078821 6.631657 44 H 7.964983 5.999090 6.591423 4.682899 3.127575 45 H 4.423837 8.706721 12.639704 6.987898 8.074152 46 H 4.905134 7.435427 10.099007 3.924622 6.123405 47 H 6.774301 10.870422 14.500230 8.468479 9.802930 48 H 7.116545 9.901828 12.364767 6.203297 8.291444 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050946 2.253729 0.000000 9 N 7.614984 10.962672 13.054537 0.000000 10 C 3.213158 2.969863 4.412016 10.375833 0.000000 11 C 2.488391 4.469009 5.834498 10.047300 1.555552 12 C 3.592366 2.427823 3.601623 10.462381 1.547728 13 C 4.647826 3.293957 4.151133 11.798479 1.531824 14 C 2.992654 5.403284 6.895980 10.063503 2.546876 15 C 1.296412 4.946100 6.476976 8.869556 2.534519 16 C 5.515013 4.082940 4.244008 12.912429 2.561572 17 C 5.450020 3.618401 4.524915 12.160294 2.551367 18 C 1.380676 6.099511 7.854531 6.862603 4.405370 19 C 6.840354 4.972947 4.703220 14.202087 3.854631 20 C 6.787288 4.587299 4.959337 13.510441 3.842506 21 C 6.102740 2.198893 1.322927 12.521053 3.526217 22 C 2.315838 6.493856 7.949674 7.761665 4.760348 23 C 7.360945 5.157693 5.022018 14.446156 4.320736 24 C 2.460718 6.876603 8.793688 5.387719 5.527517 25 C 6.533278 1.321987 1.355548 12.115355 4.072728 26 C 3.739937 8.074364 9.904316 4.831552 6.815870 27 C 2.842284 6.701489 8.799384 4.832191 5.590225 28 C 4.878188 8.967281 10.885863 3.509129 7.921982 29 C 4.226582 7.749202 9.887675 3.508718 6.891356 30 C 5.071182 8.820891 10.877321 2.595980 7.953428 31 C 6.475105 9.980668 12.062863 1.158064 9.283655 32 H 3.328745 4.933553 5.913560 10.941458 2.140780 33 H 3.036734 2.721248 4.204771 9.492193 2.159783 34 H 3.998550 3.302576 3.914421 11.070221 2.200620 35 H 2.752497 5.337567 7.093786 9.273290 2.810084 36 H 4.032742 5.492415 6.787087 11.026176 2.769337 37 H 3.215048 6.409239 7.848725 10.085236 3.494375 38 H 3.798857 2.054858 4.152349 9.743711 1.936767 39 H 5.212550 3.575177 4.906286 11.446213 2.725263 40 H 7.583431 5.776967 5.185638 15.052834 4.715123 41 H 7.523160 5.201516 5.603522 13.908916 4.717988 42 H 6.402547 3.226334 2.155261 13.076917 3.916726 43 H 3.358764 7.324515 8.677427 7.724786 5.770805 44 H 7.266233 2.101917 2.151048 12.364412 4.910843 45 H 4.092567 8.464801 10.136895 5.635981 7.100514 46 H 2.470136 5.936620 8.096338 5.651318 4.807439 47 H 5.842890 9.923984 11.780435 3.489070 8.902917 48 H 4.861857 7.898070 10.099373 3.487735 7.226014 11 12 13 14 15 11 C 0.000000 12 C 2.543218 0.000000 13 C 2.521301 2.530110 0.000000 14 C 1.530760 3.902337 3.059522 0.000000 15 C 1.507560 2.889843 3.861827 2.489958 0.000000 16 C 3.167086 3.065024 1.393661 3.839923 4.494279 17 C 3.548888 3.660681 1.395495 3.583529 4.888893 18 C 3.671031 4.426046 5.880670 4.269969 2.216375 19 C 4.441251 4.372684 2.449622 4.853336 5.829659 20 C 4.723394 4.816138 2.436818 4.643007 6.145137 21 C 4.797965 2.527898 3.431247 6.002892 5.394385 22 C 3.914093 4.506845 6.162542 4.777029 2.434704 23 C 5.056933 5.074042 2.788912 5.161400 6.512905 24 C 4.940221 5.573945 7.020010 5.312589 3.585403 25 C 5.598257 3.473946 4.010408 6.516046 6.180358 26 C 6.159377 6.719120 8.317384 6.569567 4.720264 27 C 5.225676 5.826514 7.025383 5.365135 4.128030 28 C 7.354589 7.858916 9.422854 7.643912 5.971500 29 C 6.589081 7.108328 8.299669 6.632229 5.513670 30 C 7.537821 8.027484 9.414132 7.669848 6.301562 31 C 8.921741 9.365517 10.722732 8.981865 7.721682 32 H 1.094982 2.806175 2.643838 2.158786 2.117140 33 H 2.859314 1.092719 3.455257 4.190193 2.642756 34 H 2.721733 1.089870 2.897506 4.203612 3.034222 35 H 2.160694 4.172797 3.509406 1.090494 2.738303 36 H 2.170084 4.239827 2.690731 1.092343 3.443631 37 H 2.162210 4.697338 4.009989 1.092015 2.722320 38 H 3.227619 2.450274 2.685499 3.766770 3.750395 39 H 3.735657 3.917096 2.133652 3.578339 4.908648 40 H 5.159249 5.044452 3.426078 5.644771 6.480116 41 H 5.604426 5.735438 3.423563 5.339630 6.999259 42 H 4.942165 2.860752 3.752377 6.229820 5.529357 43 H 4.948824 5.364542 7.159260 5.825708 3.494257 44 H 6.457690 4.457046 4.797595 7.243230 7.037844 45 H 6.334158 6.888855 8.583800 6.863599 4.839088 46 H 4.581574 5.217785 6.174405 4.623696 3.728508 47 H 8.291674 8.766743 10.410582 8.612634 6.866392 48 H 7.060891 7.545649 8.551017 6.972873 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634776 6.767560 0.000000 19 C 1.383907 2.789598 7.992093 0.000000 20 C 2.756229 1.392130 8.107008 2.428115 0.000000 21 C 3.402653 4.184936 6.871042 4.129618 4.804717 22 C 6.652753 7.247259 1.368387 8.008418 8.521721 23 C 2.362364 2.386021 8.617317 1.386672 1.385383 24 C 7.911403 7.745880 1.475047 9.258589 9.117033 25 C 4.534743 4.152890 7.385242 5.131165 4.785243 26 C 9.126259 9.106664 2.508024 10.487700 10.473749 27 C 8.100018 7.516500 2.484482 9.396015 8.888737 28 C 10.322344 10.101155 3.778898 11.675165 11.479566 29 C 9.423554 8.688075 3.763899 10.701178 10.047580 30 C 10.454794 9.913682 4.266649 11.771449 11.286298 31 C 11.808805 11.139393 5.704548 13.109993 12.500613 32 H 2.766071 3.847347 4.314957 3.986228 4.812336 33 H 4.123163 4.470971 3.660999 5.449163 5.722551 34 H 2.941937 4.209918 4.682366 4.229711 5.209682 35 H 4.550447 3.773952 4.072070 5.566416 4.932713 36 H 3.379832 2.959400 5.335499 4.154883 3.803469 37 H 4.573629 4.590047 4.289801 5.531364 5.540827 38 H 3.962448 2.850663 4.918434 5.012219 4.164720 39 H 3.355144 1.083636 6.547203 3.873198 2.148269 40 H 2.153577 3.872235 8.656946 1.082684 3.413447 41 H 3.839271 2.167378 8.869559 3.400619 1.083205 42 H 3.336239 4.693564 7.096352 3.998134 5.204812 43 H 7.568378 8.282363 2.213757 8.915559 9.545270 44 H 5.408965 4.672121 8.125675 5.877818 5.187716 45 H 9.249593 9.498260 2.735426 10.614444 10.840276 46 H 7.331519 6.551557 2.673655 8.582551 7.912754 47 H 11.258266 11.134495 4.655108 12.620049 12.511609 48 H 9.762790 8.772011 4.633949 10.984693 10.096547 21 22 23 24 25 21 C 0.000000 22 C 6.838759 0.000000 23 C 4.756475 8.826549 0.000000 24 C 7.935928 2.536606 9.768554 0.000000 25 C 2.091641 7.702865 5.217607 8.163986 0.000000 26 C 9.019594 3.022337 11.072348 1.401398 9.329258 27 C 8.102178 3.766833 9.714431 1.400883 7.982234 28 C 10.096186 4.404153 12.175173 2.421992 10.203741 29 C 9.283167 4.948126 10.949275 2.422092 8.983918 30 C 10.214330 5.202874 12.118766 2.791740 10.045972 31 C 11.476798 6.616592 13.395772 4.229655 11.165098 32 H 4.769668 4.230353 4.839211 5.697247 5.924822 33 H 3.245544 3.817813 6.101953 4.694144 3.888760 34 H 2.642635 4.446201 5.187805 5.973775 4.134746 35 H 6.321502 4.870490 5.692984 4.864240 6.511062 36 H 5.984304 5.798387 4.301792 6.375713 6.461962 37 H 6.875060 4.677485 5.930376 5.330666 7.535846 38 H 3.770747 5.622584 5.056346 5.623932 3.250726 39 H 4.679992 7.217283 3.372181 7.354285 4.237107 40 H 4.582002 8.525213 2.163095 9.987334 5.830072 41 H 5.641307 9.388977 2.141594 9.781064 5.299164 42 H 1.081186 6.863176 4.882374 8.275274 3.152559 43 H 7.558619 1.079931 9.797244 2.941659 8.488998 44 H 3.136003 8.552047 5.751035 8.775861 1.080514 45 H 9.163809 2.726648 11.317421 2.162043 9.695360 46 H 7.457059 4.031383 8.803737 2.146765 7.220743 47 H 10.970452 5.067831 13.169758 3.406303 11.140338 48 H 9.612564 5.890391 11.101039 3.406751 9.088405 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428700 0.000000 30 C 2.407457 2.407633 1.400248 1.399200 0.000000 31 C 3.721589 3.722180 2.455584 2.455115 1.437915 32 H 6.805413 6.152855 8.075670 7.531882 8.391886 33 H 5.793940 4.974011 6.893683 6.218413 7.075060 34 H 7.004438 6.441772 8.236997 7.763117 8.570162 35 H 6.184701 4.663353 7.125247 5.846767 6.979261 36 H 7.651418 6.350116 8.709237 7.585761 8.679481 37 H 6.461355 5.534604 7.555044 6.775389 7.690683 38 H 6.962723 5.268639 7.825779 6.358752 7.562028 39 H 8.745076 6.945783 9.631638 8.025430 9.311120 40 H 11.158237 10.231458 12.394064 11.563458 12.578616 41 H 11.162337 9.422310 12.094428 10.502091 11.793546 42 H 9.289185 8.602814 10.445358 9.838464 10.693767 43 H 2.915830 4.304330 4.246503 5.302458 5.276728 44 H 9.947864 8.450123 10.721550 9.342892 10.443869 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409329 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400758 3.328662 0.000000 34 H 9.948893 2.561726 1.782501 0.000000 35 H 8.227839 3.061641 4.270734 4.700119 0.000000 36 H 9.964102 2.502125 4.748379 4.521425 1.777446 37 H 9.003282 2.487970 4.909413 4.831384 1.774742 38 H 8.742593 4.038740 2.568728 3.507332 3.451255 39 H 10.468115 4.301933 4.513878 4.670645 3.444751 40 H 13.943654 4.520841 6.127500 4.696107 6.452405 41 H 12.943727 5.786619 6.577099 6.217067 5.484003 42 H 12.002912 4.678420 3.636175 2.534508 6.707362 43 H 6.618756 5.166374 4.632632 5.208039 5.933091 44 H 11.474913 6.864970 4.778423 5.186549 7.124956 45 H 4.587305 6.825599 5.997868 7.008132 6.640107 46 H 4.600528 5.593205 4.470872 5.942137 3.822991 47 H 2.674482 8.950906 7.788099 9.076870 8.139959 48 H 2.673190 8.068388 6.704325 8.303107 6.075104 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964514 4.801578 0.000000 39 H 3.097178 4.633664 2.389003 0.000000 40 H 4.973743 6.199911 5.988061 4.955817 0.000000 41 H 4.461131 6.230679 4.723853 2.501635 4.297755 42 H 6.204863 6.991405 4.582122 5.345967 4.213302 43 H 6.842572 5.654556 6.600945 8.272242 9.366248 44 H 7.148846 8.296954 3.767706 4.597824 6.605401 45 H 7.951037 6.661117 7.482495 9.248837 11.197172 46 H 5.534231 4.945408 4.347670 5.924022 9.469615 47 H 9.689440 8.460537 8.859914 10.691191 13.301829 48 H 7.841355 7.199122 6.451496 8.004107 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127585 0.000000 43 H 10.431392 7.514526 0.000000 44 H 5.501848 4.169017 9.341495 0.000000 45 H 11.600512 9.311679 2.266641 10.393273 0.000000 46 H 8.400506 8.025016 4.774353 7.656992 4.295509 47 H 13.147528 11.272837 4.702305 11.668659 2.461120 48 H 10.446449 10.258318 6.322357 9.332917 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484414 4.302114 0.000000 Symmetry turned off 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 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5903972460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2521 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001082 -0.000003246 -0.000001916 2 9 0.000000623 -0.000002412 -0.000000046 3 9 -0.000000293 0.000001287 0.000000735 4 8 -0.000000440 0.000001368 0.000000724 5 7 0.000000342 -0.000001194 0.000003608 6 7 -0.000000228 -0.000000232 -0.000001773 7 7 -0.000000288 0.000000533 0.000004384 8 7 -0.000000181 -0.000001327 0.000005490 9 7 -0.000000713 0.000002659 -0.000001112 10 6 -0.000000238 0.000000128 0.000000118 11 6 0.000000350 -0.000000594 -0.000001601 12 6 0.000000064 -0.000001558 0.000001443 13 6 0.000000171 0.000000332 0.000000470 14 6 -0.000000012 0.000001180 -0.000002643 15 6 0.000000546 -0.000001002 -0.000001721 16 6 0.000000057 -0.000000842 -0.000000026 17 6 -0.000000372 0.000001887 0.000000781 18 6 0.000000257 -0.000001230 -0.000001767 19 6 0.000000197 -0.000000631 0.000000433 20 6 -0.000000518 0.000002272 0.000000815 21 6 -0.000000091 -0.000001940 0.000003525 22 6 0.000000481 -0.000002717 -0.000001762 23 6 -0.000000340 0.000000968 0.000000596 24 6 0.000000332 -0.000000286 -0.000001611 25 6 -0.000000408 0.000000070 0.000004886 26 6 0.000000427 -0.000001160 -0.000001973 27 6 -0.000000200 0.000001342 -0.000001152 28 6 0.000000166 -0.000000473 -0.000001815 29 6 -0.000000573 0.000002207 -0.000001250 30 6 -0.000000475 0.000001165 -0.000001226 31 6 0.000000272 0.000002309 -0.000001616 32 1 0.000000411 -0.000001462 -0.000001876 33 1 0.000000252 -0.000001470 0.000001525 34 1 0.000000554 -0.000002494 0.000001097 35 1 -0.000000325 0.000001949 -0.000002371 36 1 -0.000000172 0.000001484 -0.000002676 37 1 0.000000093 0.000000626 -0.000004006 38 1 -0.000000432 0.000001480 0.000001898 39 1 -0.000000730 0.000002942 0.000000826 40 1 0.000000296 -0.000001594 0.000000091 41 1 -0.000000804 0.000003489 0.000001042 42 1 0.000000600 -0.000003110 0.000003393 43 1 0.000000893 -0.000003764 -0.000002032 44 1 -0.000000623 0.000001076 0.000006267 45 1 0.000000677 -0.000002341 -0.000002515 46 1 -0.000000394 0.000001947 -0.000000807 47 1 0.000000369 -0.000000970 -0.000002261 48 1 -0.000000662 0.000003347 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006267 RMS 0.000001726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000100 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 2.27D-12 DEPred=-7.08D-11 R=-3.21D-02 Trust test=-3.21D-02 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.47431879D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51956 0.48044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 0.00000 3.29657 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 0.00000 1.91130 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90088 -0.00000 0.00001 -0.00000 0.00001 -2.90087 D6 -0.82201 0.00000 0.00001 -0.00000 0.00001 -0.82200 D7 1.29998 -0.00000 0.00001 -0.00000 0.00001 1.29999 D8 3.02901 -0.00000 -0.00002 -0.00000 -0.00002 3.02899 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01974 -0.00000 -0.00002 0.00000 -0.00002 -1.01975 D11 1.05773 -0.00000 -0.00002 0.00000 -0.00002 1.05771 D12 3.12699 -0.00000 -0.00002 0.00000 -0.00002 3.12697 D13 1.96676 -0.00000 -0.00004 -0.00000 -0.00004 1.96672 D14 -2.23896 -0.00000 -0.00004 -0.00000 -0.00004 -2.23900 D15 -0.16970 -0.00000 -0.00004 -0.00000 -0.00004 -0.16974 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01913 0.00000 0.00002 0.00000 0.00002 -3.01911 D19 0.12972 0.00000 0.00002 0.00000 0.00002 0.12974 D20 -0.00440 0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D22 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13236 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00731 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92970 0.00000 -0.00001 0.00000 -0.00001 -0.92971 D31 1.22384 -0.00000 -0.00001 0.00000 -0.00001 1.22383 D32 -3.00987 0.00000 -0.00001 0.00000 -0.00001 -3.00988 D33 -2.99579 -0.00000 -0.00001 0.00000 -0.00001 -2.99580 D34 -0.84225 -0.00000 -0.00001 0.00000 -0.00001 -0.84226 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00001 1.20722 D36 1.16424 -0.00000 -0.00001 0.00000 -0.00001 1.16423 D37 -2.96540 -0.00000 -0.00001 0.00000 -0.00001 -2.96541 D38 -0.91593 0.00000 -0.00001 0.00000 -0.00001 -0.91594 D39 1.29037 0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 -0.00001 0.00000 -0.00000 -3.04298 D49 0.09975 -0.00000 -0.00001 0.00000 -0.00001 0.09975 D50 1.18183 0.00000 -0.00001 0.00000 -0.00000 1.18183 D51 -1.95862 0.00000 -0.00001 0.00000 -0.00001 -1.95863 D52 -0.93699 -0.00000 -0.00001 0.00000 -0.00001 -0.93700 D53 2.20574 -0.00000 -0.00001 0.00000 -0.00001 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 -0.00000 0.00000 0.00000 1.86189 D64 -1.28325 -0.00000 -0.00001 0.00000 -0.00000 -1.28325 D65 -2.25644 0.00000 -0.00000 0.00000 0.00000 -2.25644 D66 0.88160 -0.00000 -0.00001 0.00000 -0.00000 0.88160 D67 -0.17300 -0.00000 -0.00000 0.00000 -0.00000 -0.17300 D68 2.96505 -0.00000 -0.00001 0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13514 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D74 0.00772 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00709 0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 0.00000 -0.00001 -0.00000 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00001 -0.00000 -0.00001 0.18417 D91 0.19220 0.00000 -0.00001 -0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 -0.00000 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.329576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758475 -1.549790 2.613150 2 9 0 -3.555803 -0.925761 1.739887 3 9 0 -6.938361 -0.987064 -1.492541 4 8 0 -0.783356 0.307702 -1.220982 5 7 0 -2.204876 2.004742 0.785050 6 7 0 1.569470 -1.036511 0.238544 7 7 0 -1.995510 2.742847 -0.324619 8 7 0 -3.831032 3.466094 0.764909 9 7 0 8.697600 0.778818 -1.731820 10 6 0 -1.506804 -0.179107 -0.116122 11 6 0 -0.867427 -1.537324 0.291539 12 6 0 -1.388663 0.834266 1.047742 13 6 0 -2.976219 -0.397399 -0.489826 14 6 0 -0.783729 -2.490954 -0.902954 15 6 0 0.499029 -1.348842 0.899822 16 6 0 -3.934697 -0.765120 0.452719 17 6 0 -3.419998 -0.236724 -1.803085 18 6 0 2.669529 -0.932288 1.066358 19 6 0 -5.270008 -0.969407 0.152036 20 6 0 -4.751639 -0.432645 -2.158576 21 6 0 -3.307908 2.438385 1.413209 22 6 0 2.416817 -1.173181 2.389457 23 6 0 -5.651484 -0.795727 -1.169770 24 6 0 3.974360 -0.574139 0.479069 25 6 0 -2.994491 3.608086 -0.292232 26 6 0 5.158466 -0.666101 1.222944 27 6 0 4.034976 -0.132611 -0.849032 28 6 0 6.375827 -0.316983 0.660371 29 6 0 5.247860 0.217518 -1.423037 30 6 0 6.421630 0.126978 -0.666843 31 6 0 7.682347 0.488025 -1.256622 32 1 0 -1.519065 -1.968857 1.058437 33 1 0 -0.344489 1.144782 1.133278 34 1 0 -1.720141 0.407367 1.994155 35 1 0 -0.125940 -2.073312 -1.665887 36 1 0 -1.773979 -2.651239 -1.335305 37 1 0 -0.383429 -3.454996 -0.582208 38 1 0 -1.027232 1.242315 -1.341127 39 1 0 -2.694805 0.040862 -2.558934 40 1 0 -5.980316 -1.250610 0.919233 41 1 0 -5.092966 -0.308934 -3.179127 42 1 0 -3.676088 1.985260 2.323201 43 1 0 3.096196 -1.142926 3.228374 44 1 0 -3.115925 4.364874 -1.053833 45 1 0 5.135623 -1.024040 2.246408 46 1 0 3.118265 -0.065526 -1.422776 47 1 0 7.289897 -0.391357 1.238478 48 1 0 5.291613 0.561369 -2.450337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445784 0.000000 3 F 8.741546 4.679107 0.000000 4 O 4.530792 4.239651 6.295574 0.000000 5 N 4.975750 3.365199 6.045180 2.987444 0.000000 6 N 2.561234 5.341790 8.682297 3.077810 4.877865 7 N 5.885716 4.489475 6.301432 2.864039 1.349073 8 N 7.045470 4.507185 5.880662 4.817420 2.186399 9 N 9.345099 12.849289 15.737181 9.506389 11.256176 10 C 3.802524 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114336 6.351532 2.387238 3.818186 12 C 3.569933 2.876327 6.369413 2.406403 1.450939 13 C 4.990431 2.363622 4.129371 2.416693 2.826758 14 C 3.953121 4.137491 6.363080 2.816667 5.008022 15 C 1.744472 4.162496 7.821064 2.981016 4.309385 16 C 5.225804 1.351358 3.585428 3.726012 3.282507 17 C 6.219880 3.611906 3.610861 2.754474 3.633061 18 C 2.534955 6.261664 9.942962 4.323414 5.697815 19 C 6.537318 2.337022 2.342722 4.862739 4.317557 20 C 7.374194 4.107457 2.352176 4.144209 4.592579 21 C 5.820728 3.389048 5.775575 4.225179 1.341384 22 C 1.715217 6.012932 10.130345 5.046721 5.833812 23 C 7.481087 3.588159 1.340464 4.991878 4.852118 24 C 3.980968 7.643079 11.097081 5.128710 6.702775 25 C 7.009257 5.000035 6.173350 4.079734 2.086802 26 C 4.698244 8.733450 12.402020 6.498178 7.844996 27 C 4.972982 8.059251 11.025349 4.852685 6.795164 28 C 6.073532 10.008658 13.503763 7.428567 8.890129 29 C 6.290370 9.424207 12.245809 6.035274 7.975781 30 C 6.755828 10.317450 13.431761 7.228523 8.947099 31 C 8.189494 11.716393 14.696824 8.467698 10.209115 32 H 2.789254 2.387619 6.069610 3.304502 4.041603 33 H 3.266078 3.868807 7.410725 2.536897 2.078902 34 H 3.218254 2.282879 6.428942 3.350314 2.061191 35 H 4.400729 4.967910 6.900656 2.509854 5.192262 36 H 4.818382 3.950820 5.428171 3.122457 5.134173 37 H 3.891537 4.674731 7.063039 3.837430 5.915724 38 H 5.159545 4.537276 6.319375 0.973350 2.547306 39 H 6.419172 4.489492 4.494617 2.348395 3.908846 40 H 6.954867 2.580167 2.608440 5.832431 4.986909 41 H 8.326437 5.190380 2.590350 4.773606 5.422994 42 H 5.678556 2.971324 5.834125 4.872713 2.128557 43 H 2.451321 6.819959 11.090701 6.078816 6.631666 44 H 7.964985 5.999099 6.591412 4.682891 3.127575 45 H 4.423836 8.706728 12.639706 6.987892 8.074156 46 H 4.905134 7.435431 10.099001 3.924623 6.123425 47 H 6.774301 10.870428 14.500229 8.468473 9.802938 48 H 7.116546 9.901833 12.364759 6.203298 8.291465 6 7 8 9 10 6 N 0.000000 7 N 5.225876 0.000000 8 N 7.050952 2.253730 0.000000 9 N 7.614985 10.962675 13.054568 0.000000 10 C 3.213159 2.969869 4.411999 10.375836 0.000000 11 C 2.488391 4.469014 5.834485 10.047300 1.555552 12 C 3.592375 2.427823 3.601622 10.462396 1.547728 13 C 4.647825 3.293969 4.151101 11.798478 1.531824 14 C 2.992652 5.403291 6.895958 10.063500 2.546876 15 C 1.296412 4.946100 6.476978 8.869557 2.534520 16 C 5.515013 4.082956 4.243981 12.912431 2.561572 17 C 5.450018 3.618408 4.524865 12.160288 2.551367 18 C 1.380677 6.099510 7.854548 6.862604 4.405372 19 C 6.840354 4.972963 4.703183 14.202087 3.854631 20 C 6.787286 4.587308 4.959278 13.510433 3.842506 21 C 6.102750 2.198893 1.322927 12.521087 3.526201 22 C 2.315838 6.493852 7.949695 7.761666 4.760348 23 C 7.360944 5.157706 5.021966 14.446152 4.320736 24 C 2.460718 6.876602 8.793709 5.387720 5.527519 25 C 6.533279 1.321987 1.355548 12.115369 4.072721 26 C 3.739939 8.074358 9.904338 4.831552 6.815871 27 C 2.842284 6.701495 8.799408 4.832192 5.590228 28 C 4.878188 8.967276 10.885888 3.509129 7.921984 29 C 4.226582 7.749208 9.887701 3.508719 6.891359 30 C 5.071182 8.820892 10.877347 2.595980 7.953430 31 C 6.475106 9.980670 12.062893 1.158064 9.283658 32 H 3.328745 4.933558 5.913547 10.941458 2.140781 33 H 3.036746 2.721240 4.204779 9.492212 2.159783 34 H 3.998562 3.302576 3.914424 11.070239 2.200621 35 H 2.752495 5.337573 7.093764 9.273288 2.810084 36 H 4.032741 5.492425 6.787056 11.026173 2.769337 37 H 3.215045 6.409245 7.848705 10.085230 3.494375 38 H 3.798851 2.054861 4.152334 9.743707 1.936767 39 H 5.212548 3.575179 4.906236 11.446205 2.725263 40 H 7.583432 5.776984 5.185608 15.052836 4.715123 41 H 7.523157 5.201521 5.603458 13.908905 4.717988 42 H 6.402560 3.226334 2.155260 13.076959 3.916705 43 H 3.358764 7.324511 8.677454 7.724788 5.770806 44 H 7.266232 2.101917 2.151048 12.364419 4.910839 45 H 4.092569 8.464790 10.136915 5.635981 7.100514 46 H 2.470134 5.936633 8.096360 5.651319 4.807444 47 H 5.842891 9.923976 11.780461 3.489069 8.902918 48 H 4.861856 7.898081 10.099400 3.487736 7.226018 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059519 0.000000 15 C 1.507560 2.889848 3.861828 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839915 4.494281 17 C 3.548891 3.660678 1.395495 3.583532 4.888895 18 C 3.671031 4.426056 5.880670 4.269967 2.216375 19 C 4.441251 4.372684 2.449622 4.853329 5.829660 20 C 4.723397 4.816134 2.436818 4.643009 6.145139 21 C 4.797953 2.527898 3.431214 6.002872 5.394389 22 C 3.914093 4.506852 6.162544 4.777028 2.434704 23 C 5.056935 5.074040 2.788912 5.161397 6.512907 24 C 4.940221 5.573957 7.020010 5.312586 3.585404 25 C 5.598252 3.473945 4.010398 6.516036 6.180357 26 C 6.159377 6.719129 8.317384 6.569567 4.720264 27 C 5.225675 5.826531 7.025383 5.365129 4.128030 28 C 7.354590 7.858926 9.422854 7.643911 5.971500 29 C 6.589080 7.108345 8.299668 6.632223 5.513670 30 C 7.537821 8.027498 9.414131 7.669844 6.301562 31 C 8.921741 9.365532 10.722732 8.981862 7.721683 32 H 1.094982 2.806174 2.643841 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190197 2.642762 34 H 2.721736 1.089870 2.897506 4.203613 3.034230 35 H 2.160695 4.172800 3.509400 1.090494 2.738303 36 H 2.170084 4.239826 2.690727 1.092343 3.443631 37 H 2.162210 4.697339 4.009986 1.092015 2.722320 38 H 3.227619 2.450272 2.685502 3.766773 3.750389 39 H 3.735662 3.917092 2.133652 3.578347 4.908650 40 H 5.159248 5.044453 3.426079 5.644761 6.480119 41 H 5.604431 5.735433 3.423563 5.339634 6.999260 42 H 4.942148 2.860752 3.752333 6.229792 5.529363 43 H 4.948823 5.364550 7.159262 5.825707 3.494256 44 H 6.457686 4.457045 4.797590 7.243223 7.037842 45 H 6.334160 6.888860 8.583800 6.863603 4.839090 46 H 4.581572 5.217805 6.174405 4.623686 3.728506 47 H 8.291674 8.766751 10.410581 8.612635 6.866393 48 H 7.060890 7.545668 8.551016 6.972865 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634779 6.767559 0.000000 19 C 1.383907 2.789598 7.992096 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402624 4.184892 6.871062 4.129581 4.804666 22 C 6.652759 7.247260 1.368387 8.008424 8.521723 23 C 2.362364 2.386022 8.617317 1.386672 1.385383 24 C 7.911405 7.745877 1.475047 9.258591 9.117030 25 C 4.534740 4.152867 7.385248 5.131159 4.785218 26 C 9.126262 9.106661 2.508024 10.487702 10.473746 27 C 8.100019 7.516496 2.484482 9.396015 8.888731 28 C 10.322346 10.101151 3.778898 11.675167 11.479561 29 C 9.423555 8.688069 3.763899 10.701177 10.047573 30 C 10.454796 9.913676 4.266649 11.771449 11.286292 31 C 11.808807 11.139387 5.704548 13.109993 12.500606 32 H 2.766072 3.847355 4.314957 3.986230 4.812344 33 H 4.123164 4.470968 3.661011 5.449162 5.722548 34 H 2.941939 4.209917 4.682380 4.229711 5.209680 35 H 4.550438 3.773950 4.072069 5.566406 4.932709 36 H 3.379819 2.959405 5.335498 4.154872 3.803472 37 H 4.573621 4.590051 4.289799 5.531358 5.540831 38 H 3.962452 2.850665 4.918427 5.012224 4.164723 39 H 3.355144 1.083636 6.547201 3.873198 2.148269 40 H 2.153577 3.872235 8.656950 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336191 4.693510 7.096379 3.998074 5.204747 43 H 7.568384 8.282365 2.213758 8.915566 9.545273 44 H 5.408967 4.672103 8.125676 5.877818 5.187697 45 H 9.249597 9.498258 2.735426 10.614449 10.840276 46 H 7.331520 6.551552 2.673655 8.582550 7.912747 47 H 11.258269 11.134490 4.655109 12.620052 12.511605 48 H 9.762791 8.772004 4.633949 10.984691 10.096539 21 22 23 24 25 21 C 0.000000 22 C 6.838783 0.000000 23 C 4.756428 8.826553 0.000000 24 C 7.935953 2.536607 9.768553 0.000000 25 C 2.091641 7.702871 5.217591 8.163993 0.000000 26 C 9.019619 3.022337 11.072348 1.401398 9.329263 27 C 8.102204 3.766834 9.714428 1.400883 7.982246 28 C 10.096214 4.404154 12.175171 2.421992 10.203748 29 C 9.283195 4.948127 10.949270 2.422092 8.983931 30 C 10.214359 5.202875 12.118762 2.791740 10.045983 31 C 11.476829 6.616593 13.395768 4.229655 11.165111 32 H 4.769654 4.230353 4.839217 5.697247 5.924819 33 H 3.245554 3.817820 6.101951 4.694159 3.888760 34 H 2.642638 4.446214 5.187803 5.973791 4.134747 35 H 6.321484 4.870490 5.692977 4.864238 6.511052 36 H 5.984275 5.798386 4.301787 6.375711 6.461950 37 H 6.875042 4.677483 5.930374 5.330662 7.535838 38 H 3.770734 5.622575 5.056350 5.623925 3.250717 39 H 4.679950 7.217282 3.372181 7.354281 4.237079 40 H 4.581971 8.525221 2.163095 9.987338 5.830071 41 H 5.641254 9.388978 2.141594 9.781060 5.299133 42 H 1.081186 6.863209 4.882307 8.275307 3.152559 43 H 7.558648 1.079931 9.797250 2.941660 8.489007 44 H 3.136003 8.552049 5.751026 8.775863 1.080514 45 H 9.163832 2.726648 11.317423 2.162043 9.695361 46 H 7.457084 4.031384 8.803732 2.146765 7.220758 47 H 10.970481 5.067831 13.169757 3.406303 11.140343 48 H 9.612593 5.890393 11.101032 3.406751 9.088422 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805414 6.152854 8.075671 7.531881 8.391886 33 H 5.793950 4.974033 6.893696 6.218435 7.075078 34 H 7.004451 6.441791 8.237011 7.763136 8.570179 35 H 6.184702 4.663347 7.125247 5.846761 6.979258 36 H 7.651418 6.350111 8.709237 7.585756 8.679478 37 H 6.461355 5.534595 7.555042 6.775380 7.690677 38 H 6.962713 5.268637 7.825770 6.358750 7.562022 39 H 8.745071 6.945777 9.631632 8.025422 9.311112 40 H 11.158242 10.231459 12.394068 11.563458 12.578618 41 H 11.162332 9.422302 12.094421 10.502081 11.793537 42 H 9.289222 8.602846 10.445397 9.838499 10.693806 43 H 2.915830 4.304333 4.246504 5.302460 5.276730 44 H 9.947863 8.450131 10.721550 9.342900 10.443873 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400777 3.328660 0.000000 34 H 9.948911 2.561725 1.782501 0.000000 35 H 8.227837 3.061641 4.270741 4.700122 0.000000 36 H 9.964099 2.502125 4.748381 4.521423 1.777446 37 H 9.003276 2.487970 4.909416 4.831386 1.774742 38 H 8.742589 4.038741 2.568722 3.507330 3.451257 39 H 10.468107 4.301942 4.513874 4.670643 3.444754 40 H 13.943656 4.520842 6.127501 4.696108 6.452395 41 H 12.943717 5.786628 6.577094 6.217063 5.484001 42 H 12.002954 4.678399 3.636189 2.534511 6.707338 43 H 6.618759 5.166374 4.632639 5.208052 5.933091 44 H 11.474919 6.864969 4.778421 5.186550 7.124947 45 H 4.587305 6.825600 5.997872 7.008142 6.640111 46 H 4.600529 5.593203 4.470898 5.942157 3.822980 47 H 2.674482 8.950907 7.788109 9.076883 8.139960 48 H 2.673190 8.068387 6.704350 8.303127 6.075096 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964521 4.801579 0.000000 39 H 3.097192 4.633673 2.389004 0.000000 40 H 4.973728 6.199902 5.988066 4.955817 0.000000 41 H 4.461138 6.230685 4.723856 2.501634 4.297755 42 H 6.204822 6.991380 4.582108 5.345918 4.213247 43 H 6.842570 5.654554 6.600936 8.272241 9.366258 44 H 7.148839 8.296947 3.767699 4.597799 6.605406 45 H 7.951040 6.661122 7.482483 9.248834 11.197179 46 H 5.534222 4.945394 4.347673 5.924016 9.469615 47 H 9.689441 8.460538 8.859903 10.691185 13.301834 48 H 7.841347 7.199110 6.451498 8.004098 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127519 0.000000 43 H 10.431394 7.514567 0.000000 44 H 5.501823 4.169017 9.341499 0.000000 45 H 11.600510 9.311715 2.266639 10.393269 0.000000 46 H 8.400497 8.025043 4.774356 7.657004 4.295509 47 H 13.147522 11.272878 4.702305 11.668657 2.461120 48 H 10.446437 10.258353 6.322360 9.332929 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908440500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000798 -0.000003108 -0.000002003 2 9 0.000000549 -0.000002421 -0.000000070 3 9 -0.000000303 0.000001273 0.000000720 4 8 -0.000000336 0.000001396 0.000000690 5 7 0.000000069 -0.000001181 0.000003284 6 7 0.000000103 -0.000000155 -0.000001567 7 7 -0.000000328 0.000000212 0.000003869 8 7 0.000000036 -0.000001298 0.000005407 9 7 -0.000000507 0.000002747 -0.000001220 10 6 -0.000000024 0.000000026 0.000000233 11 6 0.000000207 -0.000000442 -0.000001541 12 6 0.000000232 -0.000001498 0.000001464 13 6 -0.000000039 0.000000354 0.000000431 14 6 -0.000000050 0.000001038 -0.000002725 15 6 0.000000352 -0.000001141 -0.000001654 16 6 0.000000129 -0.000000869 0.000000175 17 6 -0.000000469 0.000001914 0.000000680 18 6 0.000000345 -0.000001118 -0.000001733 19 6 0.000000109 -0.000000605 0.000000312 20 6 -0.000000538 0.000002252 0.000000819 21 6 0.000000068 -0.000001877 0.000003850 22 6 0.000000689 -0.000002795 -0.000001963 23 6 -0.000000264 0.000000997 0.000000611 24 6 0.000000168 -0.000000310 -0.000001609 25 6 -0.000000390 0.000000160 0.000005311 26 6 0.000000435 -0.000001129 -0.000002048 27 6 -0.000000174 0.000001353 -0.000001178 28 6 0.000000196 -0.000000319 -0.000002113 29 6 -0.000000246 0.000002117 -0.000000933 30 6 -0.000000170 0.000001284 -0.000001449 31 6 -0.000000543 0.000002041 -0.000001228 32 1 0.000000417 -0.000001426 -0.000001887 33 1 0.000000217 -0.000001429 0.000001587 34 1 0.000000487 -0.000002574 0.000001074 35 1 -0.000000287 0.000001995 -0.000002393 36 1 -0.000000160 0.000001475 -0.000002673 37 1 0.000000101 0.000000652 -0.000004010 38 1 -0.000000461 0.000001535 0.000001889 39 1 -0.000000676 0.000002904 0.000000853 40 1 0.000000331 -0.000001590 0.000000137 41 1 -0.000000805 0.000003474 0.000001060 42 1 0.000000504 -0.000003121 0.000003482 43 1 0.000000936 -0.000003741 -0.000002087 44 1 -0.000000599 0.000001025 0.000006254 45 1 0.000000659 -0.000002395 -0.000002470 46 1 -0.000000388 0.000001957 -0.000000792 47 1 0.000000329 -0.000001001 -0.000002270 48 1 -0.000000708 0.000003365 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000033 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= 9.09D-13 DEPred=-4.33D-11 R=-2.10D-02 Trust test=-2.10D-02 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.48112683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91130 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82201 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02899 0.00000 0.00000 0.00001 0.00001 3.02900 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01975 0.00000 0.00000 0.00001 0.00001 -1.01975 D11 1.05771 0.00000 0.00000 0.00001 0.00001 1.05772 D12 3.12697 0.00000 0.00000 0.00001 0.00001 3.12698 D13 1.96672 0.00000 0.00000 0.00002 0.00002 1.96674 D14 -2.23900 0.00000 0.00000 0.00002 0.00002 -2.23898 D15 -0.16974 0.00000 0.00000 0.00002 0.00002 -0.16972 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 -0.00000 0.00000 -0.00001 -0.00001 -3.01912 D19 0.12974 0.00000 0.00000 -0.00001 -0.00001 0.12974 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22383 0.00000 0.00000 0.00000 0.00000 1.22384 D32 -3.00988 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99580 0.00000 0.00000 0.00000 0.00000 -2.99580 D34 -0.84226 0.00000 0.00000 0.00000 0.00000 -0.84226 D35 1.20722 0.00000 0.00000 0.00000 0.00000 1.20722 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16424 D37 -2.96541 0.00000 0.00000 0.00000 0.00000 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 0.00000 -0.00000 -0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04298 -0.00000 0.00000 0.00000 0.00000 -3.04298 D49 0.09975 0.00000 0.00000 0.00000 0.00000 0.09975 D50 1.18183 0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93699 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20574 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28325 0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25644 0.00000 0.00000 0.00000 0.00000 -2.25644 D66 0.88160 0.00000 0.00000 0.00000 0.00000 0.88160 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17299 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96505 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18417 0.00000 0.00000 0.00000 0.00000 0.18417 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19220 D92 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 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=-3.313772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758472 -1.549796 2.613146 2 9 0 -3.555802 -0.925755 1.739888 3 9 0 -6.938365 -0.987066 -1.492534 4 8 0 -0.783358 0.307695 -1.220990 5 7 0 -2.204869 2.004741 0.785044 6 7 0 1.569468 -1.036512 0.238542 7 7 0 -1.995511 2.742841 -0.324630 8 7 0 -3.831012 3.466108 0.764919 9 7 0 8.697597 0.778831 -1.731811 10 6 0 -1.506805 -0.179111 -0.116127 11 6 0 -0.867429 -1.537328 0.291535 12 6 0 -1.388658 0.834263 1.047735 13 6 0 -2.976221 -0.397401 -0.489828 14 6 0 -0.783731 -2.490959 -0.902957 15 6 0 0.499027 -1.348847 0.899819 16 6 0 -3.934697 -0.765117 0.452720 17 6 0 -3.420002 -0.236731 -1.803087 18 6 0 2.669526 -0.932290 1.066358 19 6 0 -5.270009 -0.969404 0.152040 20 6 0 -4.751644 -0.432652 -2.158574 21 6 0 -3.307890 2.438397 1.413216 22 6 0 2.416814 -1.173186 2.389456 23 6 0 -5.651487 -0.795729 -1.169765 24 6 0 3.974357 -0.574138 0.479070 25 6 0 -2.994483 3.608089 -0.292233 26 6 0 5.158463 -0.666104 1.222946 27 6 0 4.034974 -0.132604 -0.849029 28 6 0 6.375823 -0.316982 0.660374 29 6 0 5.247858 0.217528 -1.423031 30 6 0 6.421627 0.126985 -0.666837 31 6 0 7.682344 0.488035 -1.256614 32 1 0 -1.519068 -1.968859 1.058433 33 1 0 -0.344483 1.144778 1.133268 34 1 0 -1.720135 0.407366 1.994149 35 1 0 -0.125940 -2.073320 -1.665889 36 1 0 -1.773980 -2.651243 -1.335309 37 1 0 -0.383433 -3.455001 -0.582209 38 1 0 -1.027235 1.242307 -1.341138 39 1 0 -2.694810 0.040851 -2.558937 40 1 0 -5.980316 -1.250603 0.919240 41 1 0 -5.092972 -0.308945 -3.179126 42 1 0 -3.676062 1.985279 2.323214 43 1 0 3.096192 -1.142932 3.228373 44 1 0 -3.115920 4.364876 -1.053835 45 1 0 5.135619 -1.024047 2.246408 46 1 0 3.118263 -0.065517 -1.422773 47 1 0 7.289894 -0.391359 1.238481 48 1 0 5.291610 0.561384 -2.450330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445780 0.000000 3 F 8.741542 4.679107 0.000000 4 O 4.530796 4.239651 6.295574 0.000000 5 N 4.975749 3.365197 6.045183 2.987445 0.000000 6 N 2.561234 5.341788 8.682297 3.077810 4.877859 7 N 5.885718 4.489470 6.301429 2.864038 1.349073 8 N 7.045467 4.507190 5.880687 4.817427 2.186399 9 N 9.345098 12.849284 15.737183 9.506388 11.256162 10 C 3.802524 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114338 6.351531 2.387238 3.818186 12 C 3.569933 2.876326 6.369415 2.406403 1.450939 13 C 4.990430 2.363622 4.129371 2.416693 2.826759 14 C 3.953120 4.137496 6.363082 2.816666 5.008023 15 C 1.744472 4.162495 7.821063 2.981018 4.309383 16 C 5.225801 1.351358 3.585428 3.726013 3.282508 17 C 6.219879 3.611907 3.610861 2.754474 3.633066 18 C 2.534955 6.261660 9.942961 4.323416 5.697808 19 C 6.537314 2.337022 2.342722 4.862739 4.317559 20 C 7.374191 4.107457 2.352176 4.144209 4.592584 21 C 5.820723 3.389055 5.775597 4.225185 1.341384 22 C 1.715217 6.012927 10.130343 5.046724 5.833808 23 C 7.481083 3.588159 1.340464 4.991878 4.852121 24 C 3.980968 7.643074 11.097081 5.128712 6.702766 25 C 7.009257 5.000034 6.173360 4.079738 2.086802 26 C 4.698244 8.733445 12.402019 6.498180 7.844988 27 C 4.972982 8.059246 11.025351 4.852684 6.795151 28 C 6.073532 10.008653 13.503763 7.428569 8.890120 29 C 6.290370 9.424202 12.245811 6.035273 7.975767 30 C 6.755828 10.317445 13.431763 7.228523 8.947087 31 C 8.189494 11.716388 14.696826 8.467697 10.209101 32 H 2.789253 2.387621 6.069607 3.304502 4.041604 33 H 3.266080 3.868806 7.410726 2.536897 2.078902 34 H 3.218250 2.282878 6.428943 3.350313 2.061191 35 H 4.400728 4.967915 6.900661 2.509853 5.192263 36 H 4.818382 3.950828 5.428174 3.122453 5.134174 37 H 3.891536 4.674735 7.063039 3.837429 5.915725 38 H 5.159549 4.537275 6.319373 0.973350 2.547307 39 H 6.419171 4.489492 4.494618 2.348395 3.908851 40 H 6.954862 2.580167 2.608440 5.832431 4.986910 41 H 8.326435 5.190380 2.590350 4.773606 5.422999 42 H 5.678548 2.971338 5.834156 4.872721 2.128557 43 H 2.451321 6.819954 11.090697 6.078820 6.631662 44 H 7.964986 5.999097 6.591420 4.682895 3.127575 45 H 4.423837 8.706723 12.639705 6.987895 8.074151 46 H 4.905134 7.435427 10.099004 3.924621 6.123411 47 H 6.774301 10.870423 14.500229 8.468475 9.802929 48 H 7.116545 9.901829 12.364762 6.203295 8.291449 6 7 8 9 10 6 N 0.000000 7 N 5.225873 0.000000 8 N 7.050947 2.253729 0.000000 9 N 7.614984 10.962666 13.054546 0.000000 10 C 3.213158 2.969867 4.412007 10.375833 0.000000 11 C 2.488391 4.469012 5.834491 10.047300 1.555552 12 C 3.592368 2.427823 3.601623 10.462384 1.547728 13 C 4.647824 3.293965 4.151116 11.798477 1.531824 14 C 2.992654 5.403289 6.895968 10.063504 2.546876 15 C 1.296412 4.946100 6.476977 8.869557 2.534520 16 C 5.515012 4.082951 4.243994 12.912428 2.561572 17 C 5.450019 3.618406 4.524887 12.160290 2.551367 18 C 1.380677 6.099508 7.854538 6.862603 4.405370 19 C 6.840353 4.972958 4.703201 14.202086 3.854631 20 C 6.787287 4.587306 4.959304 13.510436 3.842506 21 C 6.102743 2.198893 1.322927 12.521065 3.526208 22 C 2.315838 6.493854 7.949685 7.761665 4.760348 23 C 7.360944 5.157702 5.021990 14.446153 4.320736 24 C 2.460718 6.876598 8.793696 5.387719 5.527517 25 C 6.533276 1.321987 1.355548 12.115355 4.072725 26 C 3.739938 8.074357 9.904324 4.831551 6.815869 27 C 2.842284 6.701487 8.799392 4.832191 5.590225 28 C 4.878188 8.967273 10.885871 3.509129 7.921982 29 C 4.226582 7.749199 9.887683 3.508719 6.891356 30 C 5.071182 8.820885 10.877329 2.595980 7.953427 31 C 6.475105 9.980662 12.062872 1.158064 9.283655 32 H 3.328745 4.933557 5.913553 10.941458 2.140781 33 H 3.036737 2.721243 4.204776 9.492197 2.159783 34 H 3.998553 3.302576 3.914423 11.070226 2.200621 35 H 2.752497 5.337572 7.093775 9.273291 2.810085 36 H 4.032742 5.492421 6.787070 11.026176 2.769336 37 H 3.215050 6.409243 7.848714 10.085238 3.494375 38 H 3.798852 2.054860 4.152340 9.743706 1.936767 39 H 5.212549 3.575179 4.906258 11.446208 2.725263 40 H 7.583431 5.776978 5.185623 15.052834 4.715123 41 H 7.523159 5.201520 5.603486 13.908910 4.717988 42 H 6.402552 3.226334 2.155260 13.076933 3.916714 43 H 3.358764 7.324513 8.677442 7.724787 5.770807 44 H 7.266230 2.101917 2.151048 12.364407 4.910841 45 H 4.092568 8.464792 10.136902 5.635981 7.100514 46 H 2.470135 5.936622 8.096345 5.651318 4.807440 47 H 5.842891 9.923974 11.780444 3.489069 8.902916 48 H 4.861857 7.898069 10.099381 3.487736 7.226014 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902337 3.059521 0.000000 15 C 1.507560 2.889845 3.861828 2.489958 0.000000 16 C 3.167085 3.065025 1.393661 3.839919 4.494279 17 C 3.548890 3.660679 1.395495 3.583532 4.888894 18 C 3.671031 4.426050 5.880669 4.269968 2.216375 19 C 4.441251 4.372684 2.449622 4.853332 5.829659 20 C 4.723396 4.816136 2.436818 4.643009 6.145138 21 C 4.797958 2.527898 3.431229 6.002881 5.394387 22 C 3.914093 4.506849 6.162543 4.777028 2.434704 23 C 5.056934 5.074041 2.788912 5.161399 6.512906 24 C 4.940222 5.573948 7.020009 5.312589 3.585404 25 C 5.598255 3.473946 4.010403 6.516041 6.180357 26 C 6.159377 6.719122 8.317384 6.569569 4.720264 27 C 5.225675 5.826519 7.025382 5.365134 4.128030 28 C 7.354590 7.858918 9.422853 7.643913 5.971500 29 C 6.589081 7.108332 8.299667 6.632228 5.513670 30 C 7.537821 8.027487 9.414130 7.669848 6.301562 31 C 8.921741 9.365520 10.722730 8.981865 7.721682 32 H 1.094982 2.806175 2.643839 2.158786 2.117140 33 H 2.859314 1.092719 3.455256 4.190194 2.642758 34 H 2.721734 1.089870 2.897506 4.203613 3.034225 35 H 2.160694 4.172799 3.509404 1.090494 2.738303 36 H 2.170084 4.239826 2.690729 1.092343 3.443631 37 H 2.162210 4.697338 4.009987 1.092015 2.722321 38 H 3.227619 2.450273 2.685501 3.766772 3.750392 39 H 3.735661 3.917094 2.133652 3.578345 4.908650 40 H 5.159248 5.044453 3.426079 5.644765 6.480117 41 H 5.604429 5.735435 3.423563 5.339634 6.999260 42 H 4.942156 2.860752 3.752352 6.229804 5.529360 43 H 4.948823 5.364546 7.159261 5.825707 3.494256 44 H 6.457688 4.457046 4.797594 7.243227 7.037843 45 H 6.334159 6.888856 8.583800 6.863603 4.839089 46 H 4.581573 5.217792 6.174404 4.623693 3.728507 47 H 8.291674 8.766744 10.410581 8.612636 6.866393 48 H 7.060890 7.545655 8.551015 6.972871 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634776 6.767560 0.000000 19 C 1.383907 2.789598 7.992094 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402637 4.184911 6.871051 4.129598 4.804688 22 C 6.652755 7.247260 1.368387 8.008420 8.521722 23 C 2.362364 2.386022 8.617317 1.386672 1.385383 24 C 7.911403 7.745878 1.475047 9.258589 9.117032 25 C 4.534743 4.152878 7.385243 5.131164 4.785230 26 C 9.126260 9.106662 2.508024 10.487700 10.473748 27 C 8.100017 7.516497 2.484482 9.396014 8.888733 28 C 10.322344 10.101152 3.778898 11.675165 11.479563 29 C 9.423553 8.688072 3.763899 10.701176 10.047576 30 C 10.454793 9.913678 4.266649 11.771448 11.286295 31 C 11.808804 11.139389 5.704548 13.109991 12.500609 32 H 2.766071 3.847352 4.314957 3.986229 4.812340 33 H 4.123164 4.470969 3.661002 5.449163 5.722549 34 H 2.941939 4.209918 4.682371 4.229712 5.209681 35 H 4.550443 3.773953 4.072070 5.566412 4.932713 36 H 3.379825 2.959403 5.335499 4.154877 3.803471 37 H 4.573624 4.590050 4.289802 5.531360 5.540829 38 H 3.962450 2.850664 4.918429 5.012222 4.164721 39 H 3.355144 1.083636 6.547203 3.873198 2.148269 40 H 2.153577 3.872235 8.656947 1.082684 3.413447 41 H 3.839271 2.167378 8.869558 3.400619 1.083205 42 H 3.336213 4.693533 7.096364 3.998101 5.204775 43 H 7.568381 8.282365 2.213758 8.915562 9.545272 44 H 5.408968 4.672112 8.125673 5.877821 5.187707 45 H 9.249595 9.498259 2.735426 10.614446 10.840276 46 H 7.331518 6.551554 2.673655 8.582549 7.912750 47 H 11.258266 11.134492 4.655108 12.620049 12.511607 48 H 9.762789 8.772006 4.633949 10.984691 10.096543 21 22 23 24 25 21 C 0.000000 22 C 6.838772 0.000000 23 C 4.756449 8.826551 0.000000 24 C 7.935938 2.536607 9.768553 0.000000 25 C 2.091641 7.702868 5.217600 8.163986 0.000000 26 C 9.019604 3.022337 11.072348 1.401398 9.329256 27 C 8.102187 3.766834 9.714429 1.400883 7.982235 28 C 10.096196 4.404154 12.175172 2.421992 10.203739 29 C 9.283177 4.948127 10.949272 2.422092 8.983918 30 C 10.214340 5.202875 12.118763 2.791740 10.045971 31 C 11.476808 6.616592 13.395769 4.229655 11.165097 32 H 4.769661 4.230352 4.839214 5.697247 5.924821 33 H 3.245551 3.817817 6.101952 4.694148 3.888760 34 H 2.642637 4.446207 5.187804 5.973780 4.134747 35 H 6.321493 4.870489 5.692982 4.864240 6.511058 36 H 5.984288 5.798386 4.301790 6.375713 6.461956 37 H 6.875050 4.677484 5.930375 5.330668 7.535842 38 H 3.770740 5.622580 5.056348 5.623927 3.250721 39 H 4.679967 7.217283 3.372181 7.354283 4.237091 40 H 4.581986 8.525217 2.163095 9.987335 5.830074 41 H 5.641277 9.388978 2.141594 9.781062 5.299148 42 H 1.081186 6.863194 4.882336 8.275288 3.152559 43 H 7.558635 1.079931 9.797247 2.941660 8.489004 44 H 3.136003 8.552048 5.751033 8.775858 1.080514 45 H 9.163819 2.726648 11.317422 2.162043 9.695357 46 H 7.457067 4.031383 8.803734 2.146765 7.220745 47 H 10.970463 5.067831 13.169757 3.406303 11.140335 48 H 9.612573 5.890392 11.101035 3.406751 9.088407 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722180 2.455584 2.455115 1.437915 32 H 6.805414 6.152855 8.075671 7.531881 8.391886 33 H 5.793941 4.974017 6.893685 6.218419 7.075064 34 H 7.004442 6.441778 8.237001 7.763123 8.570166 35 H 6.184702 4.663351 7.125248 5.846766 6.979261 36 H 7.651419 6.350115 8.709238 7.585760 8.679481 37 H 6.461358 5.534603 7.555047 6.775389 7.690685 38 H 6.962716 5.268635 7.825772 6.358748 7.562022 39 H 8.745074 6.945780 9.631635 8.025426 9.311116 40 H 11.158238 10.231458 12.394065 11.563457 12.578616 41 H 11.162335 9.422306 12.094424 10.502086 11.793542 42 H 9.289201 8.602827 10.445375 9.838478 10.693783 43 H 2.915830 4.304332 4.246504 5.302460 5.276729 44 H 9.947859 8.450121 10.721544 9.342889 10.443864 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400762 3.328661 0.000000 34 H 9.948898 2.561726 1.782501 0.000000 35 H 8.227840 3.061641 4.270737 4.700121 0.000000 36 H 9.964102 2.502125 4.748379 4.521425 1.777446 37 H 9.003284 2.487969 4.909414 4.831385 1.774742 38 H 8.742587 4.038741 2.568724 3.507331 3.451257 39 H 10.468110 4.301938 4.513875 4.670644 3.444756 40 H 13.943654 4.520841 6.127501 4.696108 6.452400 41 H 12.943721 5.786623 6.577096 6.217065 5.484005 42 H 12.002929 4.678409 3.636184 2.534510 6.707349 43 H 6.618758 5.166373 4.632637 5.208045 5.933090 44 H 11.474908 6.864970 4.778422 5.186550 7.124952 45 H 4.587305 6.825600 5.997867 7.008135 6.640109 46 H 4.600528 5.593204 4.470880 5.942143 3.822987 47 H 2.674481 8.950907 7.788100 9.076873 8.139960 48 H 2.673190 8.068388 6.704333 8.303113 6.075102 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964517 4.801579 0.000000 39 H 3.097186 4.633670 2.389003 0.000000 40 H 4.973735 6.199905 5.988064 4.955817 0.000000 41 H 4.461135 6.230682 4.723854 2.501634 4.297755 42 H 6.204840 6.991391 4.582114 5.345939 4.213272 43 H 6.842571 5.654555 6.600942 8.272243 9.366252 44 H 7.148843 8.296951 3.767703 4.597810 6.605406 45 H 7.951040 6.661123 7.482488 9.248836 11.197175 46 H 5.534227 4.945405 4.347669 5.924019 9.469614 47 H 9.689442 8.460542 8.859906 10.691188 13.301830 48 H 7.841353 7.199121 6.451494 8.004102 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127547 0.000000 43 H 10.431394 7.514548 0.000000 44 H 5.501836 4.169017 9.341498 0.000000 45 H 11.600512 9.311696 2.266639 10.393267 0.000000 46 H 8.400501 8.025026 4.774355 7.656992 4.295509 47 H 13.147525 11.272854 4.702305 11.668652 2.461120 48 H 10.446443 10.258331 6.322359 9.332915 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906796800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000909 -0.000003195 -0.000001980 2 9 0.000000542 -0.000002414 -0.000000117 3 9 -0.000000358 0.000001277 0.000000704 4 8 -0.000000353 0.000001431 0.000000683 5 7 0.000000118 -0.000001132 0.000003194 6 7 0.000000003 -0.000000213 -0.000001625 7 7 -0.000000231 0.000000322 0.000004280 8 7 -0.000000237 -0.000001253 0.000005333 9 7 -0.000000629 0.000002700 -0.000001168 10 6 -0.000000175 0.000000043 0.000000283 11 6 0.000000216 -0.000000458 -0.000001569 12 6 0.000000146 -0.000001363 0.000001498 13 6 -0.000000107 0.000000313 0.000000394 14 6 -0.000000039 0.000001073 -0.000002693 15 6 0.000000434 -0.000001047 -0.000001704 16 6 0.000000204 -0.000000840 0.000000088 17 6 -0.000000351 0.000001905 0.000000840 18 6 0.000000309 -0.000001175 -0.000001715 19 6 0.000000178 -0.000000616 0.000000362 20 6 -0.000000538 0.000002269 0.000000778 21 6 0.000000273 -0.000002108 0.000003823 22 6 0.000000645 -0.000002741 -0.000001875 23 6 -0.000000258 0.000000973 0.000000655 24 6 0.000000264 -0.000000290 -0.000001649 25 6 -0.000000306 0.000000072 0.000005102 26 6 0.000000381 -0.000001140 -0.000002045 27 6 -0.000000239 0.000001326 -0.000001117 28 6 0.000000143 -0.000000440 -0.000001767 29 6 -0.000000585 0.000002133 -0.000001137 30 6 -0.000000317 0.000001227 -0.000001332 31 6 0.000000057 0.000002218 -0.000001506 32 1 0.000000418 -0.000001437 -0.000001889 33 1 0.000000204 -0.000001445 0.000001577 34 1 0.000000521 -0.000002557 0.000001040 35 1 -0.000000294 0.000001984 -0.000002390 36 1 -0.000000155 0.000001478 -0.000002670 37 1 0.000000101 0.000000649 -0.000004017 38 1 -0.000000424 0.000001514 0.000001882 39 1 -0.000000711 0.000002915 0.000000843 40 1 0.000000317 -0.000001599 0.000000129 41 1 -0.000000820 0.000003490 0.000001039 42 1 0.000000446 -0.000003150 0.000003477 43 1 0.000000909 -0.000003737 -0.000002103 44 1 -0.000000624 0.000001063 0.000006247 45 1 0.000000668 -0.000002364 -0.000002499 46 1 -0.000000361 0.000001947 -0.000000790 47 1 0.000000374 -0.000000980 -0.000002277 48 1 -0.000000667 0.000003370 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000068 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= -3.23D-11 DEPred=-3.31D-12 R= 9.74D+00 Trust test= 9.74D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-7.34616509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82201 0.00000 0.00000 0.00001 0.00001 -0.82200 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.29999 D8 3.02900 -0.00000 0.00000 -0.00002 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00002 -0.00002 -1.01977 D11 1.05772 -0.00000 0.00000 -0.00002 -0.00002 1.05770 D12 3.12698 -0.00000 0.00000 -0.00002 -0.00002 3.12696 D13 1.96674 -0.00000 0.00000 -0.00005 -0.00005 1.96669 D14 -2.23898 -0.00000 0.00000 -0.00005 -0.00005 -2.23903 D15 -0.16972 -0.00000 0.00000 -0.00005 -0.00005 -0.16977 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00000 0.00002 0.00002 -3.01910 D19 0.12974 0.00000 0.00000 0.00003 0.00003 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22384 -0.00000 0.00000 -0.00001 -0.00001 1.22383 D32 -3.00988 0.00000 0.00000 -0.00001 -0.00001 -3.00988 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20722 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16424 -0.00000 0.00000 -0.00001 -0.00001 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91593 0.00000 0.00000 -0.00001 -0.00001 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04298 -0.00000 0.00000 -0.00001 -0.00001 -3.04299 D49 0.09975 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18183 0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 0.00000 0.00000 -0.00001 -0.00001 -1.95863 D52 -0.93699 -0.00000 0.00000 -0.00001 -0.00001 -0.93700 D53 2.20574 -0.00000 0.00000 -0.00001 -0.00001 2.20573 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 0.00000 -0.00001 -0.00001 -1.28325 D65 -2.25644 0.00000 0.00000 -0.00000 -0.00000 -2.25644 D66 0.88160 -0.00000 0.00000 -0.00001 -0.00001 0.88160 D67 -0.17299 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96505 -0.00000 0.00000 -0.00001 -0.00001 2.96504 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13514 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19220 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94933 -0.00000 0.00000 -0.00001 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000024 0.000004 NO Predicted change in Energy=-2.622345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549785 2.613155 2 9 0 -3.555805 -0.925774 1.739885 3 9 0 -6.938354 -0.987059 -1.492552 4 8 0 -0.783351 0.307711 -1.220968 5 7 0 -2.204882 2.004744 0.785060 6 7 0 1.569472 -1.036507 0.238548 7 7 0 -1.995500 2.742860 -0.324599 8 7 0 -3.831062 3.466070 0.764886 9 7 0 8.697602 0.778803 -1.731835 10 6 0 -1.506804 -0.179102 -0.116112 11 6 0 -0.867425 -1.537319 0.291547 12 6 0 -1.388669 0.834269 1.047755 13 6 0 -2.976216 -0.397395 -0.489823 14 6 0 -0.783729 -2.490948 -0.902945 15 6 0 0.499032 -1.348837 0.899828 16 6 0 -3.934695 -0.765125 0.452717 17 6 0 -3.419992 -0.236710 -1.803082 18 6 0 2.669533 -0.932286 1.066360 19 6 0 -5.270005 -0.969413 0.152029 20 6 0 -4.751632 -0.432630 -2.158577 21 6 0 -3.307939 2.438365 1.413192 22 6 0 2.416824 -1.173178 2.389460 23 6 0 -5.651478 -0.795722 -1.169776 24 6 0 3.974363 -0.574140 0.479067 25 6 0 -2.994495 3.608082 -0.292233 26 6 0 5.158470 -0.666096 1.222942 27 6 0 4.034978 -0.132621 -0.849037 28 6 0 6.375830 -0.316981 0.660365 29 6 0 5.247862 0.217505 -1.423046 30 6 0 6.421632 0.126970 -0.666852 31 6 0 7.682349 0.488013 -1.256635 32 1 0 -1.519062 -1.968852 1.058447 33 1 0 -0.344496 1.144787 1.133296 34 1 0 -1.720151 0.407368 1.994165 35 1 0 -0.125942 -2.073307 -1.665880 36 1 0 -1.773979 -2.651234 -1.335294 37 1 0 -0.383427 -3.454990 -0.582200 38 1 0 -1.027223 1.242325 -1.341109 39 1 0 -2.694798 0.040884 -2.558926 40 1 0 -5.980315 -1.250623 0.919221 41 1 0 -5.092957 -0.308912 -3.179128 42 1 0 -3.676135 1.985228 2.323171 43 1 0 3.096204 -1.142925 3.228374 44 1 0 -3.115922 4.364874 -1.053832 45 1 0 5.135628 -1.024027 2.246409 46 1 0 3.118267 -0.065541 -1.422781 47 1 0 7.289901 -0.391351 1.238472 48 1 0 5.291613 0.561348 -2.450349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530788 4.239650 6.295573 0.000000 5 N 4.975755 3.365207 6.045176 2.987443 0.000000 6 N 2.561234 5.341792 8.682295 3.077805 4.877871 7 N 5.885713 4.489490 6.301446 2.864041 1.349073 8 N 7.045482 4.507181 5.880616 4.817404 2.186399 9 N 9.345099 12.849296 15.737174 9.506387 11.256192 10 C 3.802525 2.863678 5.661194 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387238 3.818187 12 C 3.569937 2.876330 6.369411 2.406403 1.450939 13 C 4.990435 2.363621 4.129371 2.416692 2.826756 14 C 3.953121 4.137478 6.363075 2.816670 5.008021 15 C 1.744472 4.162498 7.821067 2.981012 4.309389 16 C 5.225811 1.351358 3.585428 3.726012 3.282511 17 C 6.219884 3.611906 3.610862 2.754474 3.633054 18 C 2.534955 6.261670 9.942963 4.323409 5.697823 19 C 6.537326 2.337023 2.342722 4.862739 4.317559 20 C 7.374200 4.107456 2.352177 4.144209 4.592572 21 C 5.820742 3.389041 5.775534 4.225166 1.341384 22 C 1.715217 6.012940 10.130350 5.046715 5.833819 23 C 7.481094 3.588160 1.340464 4.991878 4.852115 24 C 3.980968 7.643085 11.097080 5.128706 6.702786 25 C 7.009260 5.000043 6.173339 4.079725 2.086802 26 C 4.698244 8.733456 12.402019 6.498172 7.845004 27 C 4.972983 8.059256 11.025344 4.852682 6.795179 28 C 6.073532 10.008665 13.503761 7.428562 8.890139 29 C 6.290370 9.424212 12.245802 6.035272 7.975797 30 C 6.755828 10.317456 13.431756 7.228520 8.947113 31 C 8.189495 11.716400 14.696817 8.467695 10.209129 32 H 2.789255 2.387613 6.069616 3.304503 4.041603 33 H 3.266078 3.868808 7.410723 2.536898 2.078901 34 H 3.218264 2.282882 6.428939 3.350314 2.061191 35 H 4.400730 4.967900 6.900647 2.509856 5.192263 36 H 4.818382 3.950803 5.428165 3.122462 5.134171 37 H 3.891537 4.674719 7.063036 3.837432 5.915724 38 H 5.159538 4.537279 6.319379 0.973350 2.547304 39 H 6.419174 4.489492 4.494617 2.348395 3.908836 40 H 6.954876 2.580168 2.608439 5.832431 4.986913 41 H 8.326443 5.190380 2.590350 4.773606 5.422984 42 H 5.678578 2.971302 5.834065 4.872698 2.128557 43 H 2.451321 6.819969 11.090707 6.078810 6.631675 44 H 7.964986 5.999109 6.591408 4.682883 3.127576 45 H 4.423837 8.706735 12.639709 6.987885 8.074161 46 H 4.905135 7.435435 10.098994 3.924624 6.123443 47 H 6.774301 10.870435 14.500228 8.468467 9.802946 48 H 7.116546 9.901838 12.364749 6.203298 8.291483 6 7 8 9 10 6 N 0.000000 7 N 5.225876 0.000000 8 N 7.050957 2.253730 0.000000 9 N 7.614985 10.962676 13.054595 0.000000 10 C 3.213160 2.969874 4.411985 10.375839 0.000000 11 C 2.488390 4.469018 5.834474 10.047300 1.555552 12 C 3.592383 2.427822 3.601621 10.462412 1.547728 13 C 4.647823 3.293980 4.151074 11.798477 1.531824 14 C 2.992651 5.403297 6.895938 10.063497 2.546875 15 C 1.296411 4.946100 6.476979 8.869557 2.534520 16 C 5.515014 4.082972 4.243960 12.912433 2.561571 17 C 5.450016 3.618415 4.524822 12.160281 2.551367 18 C 1.380677 6.099508 7.854562 6.862604 4.405373 19 C 6.840353 4.972980 4.703154 14.202086 3.854631 20 C 6.787284 4.587317 4.959228 13.510424 3.842505 21 C 6.102759 2.198893 1.322927 12.521117 3.526187 22 C 2.315838 6.493848 7.949713 7.761667 4.760349 23 C 7.360942 5.157719 5.021922 14.446146 4.320736 24 C 2.460718 6.876600 8.793728 5.387720 5.527520 25 C 6.533279 1.321987 1.355548 12.115379 4.072716 26 C 3.739939 8.074352 9.904358 4.831552 6.815872 27 C 2.842283 6.701500 8.799427 4.832192 5.590231 28 C 4.878189 8.967271 10.885911 3.509129 7.921985 29 C 4.226581 7.749212 9.887723 3.508720 6.891362 30 C 5.071182 8.820892 10.877371 2.595980 7.953432 31 C 6.475106 9.980671 12.062918 1.158064 9.283661 32 H 3.328745 4.933563 5.913535 10.941458 2.140781 33 H 3.036757 2.721233 4.204786 9.492232 2.159783 34 H 3.998573 3.302576 3.914426 11.070259 2.200621 35 H 2.752495 5.337579 7.093746 9.273285 2.810084 36 H 4.032740 5.492434 6.787028 11.026170 2.769337 37 H 3.215043 6.409250 7.848687 10.085225 3.494375 38 H 3.798844 2.054862 4.152321 9.743703 1.936768 39 H 5.212546 3.575180 4.906192 11.446195 2.725264 40 H 7.583432 5.777001 5.185585 15.052838 4.715122 41 H 7.523155 5.201527 5.603401 13.908892 4.717988 42 H 6.402573 3.226333 2.155260 13.076999 3.916686 43 H 3.358765 7.324506 8.677478 7.724790 5.770808 44 H 7.266229 2.101917 2.151048 12.364422 4.910835 45 H 4.092570 8.464780 10.136933 5.635981 7.100514 46 H 2.470132 5.936643 8.096378 5.651319 4.807448 47 H 5.842892 9.923968 11.780484 3.489069 8.902919 48 H 4.861856 7.898090 10.099423 3.487737 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839905 4.494282 17 C 3.548895 3.660675 1.395495 3.583534 4.888896 18 C 3.671031 4.426066 5.880671 4.269965 2.216375 19 C 4.441249 4.372684 2.449622 4.853320 5.829662 20 C 4.723400 4.816131 2.436818 4.643009 6.145140 21 C 4.797943 2.527898 3.431186 6.002854 5.394393 22 C 3.914093 4.506860 6.162546 4.777027 2.434703 23 C 5.056936 5.074038 2.788912 5.161392 6.512909 24 C 4.940221 5.573969 7.020009 5.312584 3.585404 25 C 5.598248 3.473944 4.010390 6.516029 6.180356 26 C 6.159378 6.719138 8.317384 6.569567 4.720265 27 C 5.225674 5.826547 7.025381 5.365124 4.128029 28 C 7.354590 7.858937 9.422853 7.643910 5.971501 29 C 6.589079 7.108361 8.299666 6.632218 5.513669 30 C 7.537820 8.027512 9.414130 7.669841 6.301562 31 C 8.921741 9.365547 10.722730 8.981859 7.721683 32 H 1.094982 2.806172 2.643844 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190200 2.642766 34 H 2.721738 1.089870 2.897505 4.203614 3.034239 35 H 2.160695 4.172804 3.509394 1.090494 2.738304 36 H 2.170084 4.239825 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227618 2.450270 2.685506 3.766776 3.750384 39 H 3.735668 3.917089 2.133652 3.578356 4.908652 40 H 5.159246 5.044453 3.426079 5.644750 6.480121 41 H 5.604435 5.735429 3.423563 5.339638 6.999262 42 H 4.942134 2.860751 3.752295 6.229767 5.529369 43 H 4.948823 5.364557 7.159266 5.825706 3.494256 44 H 6.457683 4.457044 4.797586 7.243217 7.037839 45 H 6.334161 6.888866 8.583801 6.863605 4.839091 46 H 4.581571 5.217823 6.174403 4.623679 3.728505 47 H 8.291675 8.766760 10.410581 8.612635 6.866393 48 H 7.060888 7.545686 8.551014 6.972858 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767557 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402599 4.184853 6.871081 4.129550 4.804622 22 C 6.652764 7.247261 1.368388 8.008430 8.521725 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745873 1.475047 9.258593 9.117027 25 C 4.534740 4.152847 7.385251 5.131157 4.785198 26 C 9.126265 9.106657 2.508024 10.487705 10.473743 27 C 8.100020 7.516490 2.484482 9.396014 8.888724 28 C 10.322349 10.101146 3.778898 11.675168 11.479556 29 C 9.423556 8.688062 3.763899 10.701175 10.047564 30 C 10.454797 9.913670 4.266649 11.771448 11.286284 31 C 11.808808 11.139381 5.704549 13.109992 12.500598 32 H 2.766072 3.847362 4.314957 3.986233 4.812352 33 H 4.123164 4.470965 3.661022 5.449162 5.722545 34 H 2.941940 4.209914 4.682395 4.229711 5.209677 35 H 4.550428 3.773947 4.072068 5.566395 4.932705 36 H 3.379805 2.959410 5.335497 4.154858 3.803474 37 H 4.573612 4.590055 4.289796 5.531350 5.540833 38 H 3.962456 2.850668 4.918419 5.012229 4.164726 39 H 3.355144 1.083635 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839270 2.167378 8.869555 3.400619 1.083205 42 H 3.336150 4.693462 7.096405 3.998023 5.204690 43 H 7.568392 8.282366 2.213758 8.915574 9.545276 44 H 5.408972 4.672089 8.125675 5.877822 5.187683 45 H 9.249602 9.498256 2.735427 10.614453 10.840275 46 H 7.331520 6.551546 2.673655 8.582547 7.912740 47 H 11.258272 11.134486 4.655109 12.620054 12.511601 48 H 9.762791 8.771996 4.633949 10.984688 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756387 8.826558 0.000000 24 C 7.935975 2.536607 9.768552 0.000000 25 C 2.091640 7.702876 5.217580 8.163999 0.000000 26 C 9.019643 3.022337 11.072348 1.401398 9.329266 27 C 8.102227 3.766835 9.714423 1.400883 7.982255 28 C 10.096240 4.404154 12.175170 2.421992 10.203753 29 C 9.283221 4.948128 10.949264 2.422093 8.983941 30 C 10.214386 5.202876 12.118757 2.791739 10.045991 31 C 11.476858 6.616594 13.395763 4.229656 11.165120 32 H 4.769643 4.230353 4.839223 5.697247 5.924816 33 H 3.245563 3.817826 6.101949 4.694174 3.888760 34 H 2.642640 4.446228 5.187801 5.973807 4.134748 35 H 6.321469 4.870490 5.692968 4.864237 6.511043 36 H 5.984248 5.798385 4.301781 6.375709 6.461941 37 H 6.875027 4.677482 5.930372 5.330659 7.535831 38 H 3.770723 5.622567 5.056355 5.623918 3.250709 39 H 4.679912 7.217281 3.372181 7.354276 4.237053 40 H 4.581946 8.525229 2.163095 9.987341 5.830074 41 H 5.641207 9.388979 2.141594 9.781054 5.299108 42 H 1.081186 6.863241 4.882248 8.275337 3.152559 43 H 7.558675 1.079931 9.797256 2.941661 8.489014 44 H 3.136003 8.552049 5.751022 8.775863 1.080514 45 H 9.163855 2.726648 11.317425 2.162044 9.695362 46 H 7.457105 4.031385 8.803727 2.146765 7.220769 47 H 10.970508 5.067831 13.169756 3.406303 11.140347 48 H 9.612619 5.890394 11.101025 3.406752 9.088435 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075671 7.531880 8.391885 33 H 5.793960 4.974054 6.893708 6.218457 7.075095 34 H 7.004466 6.441809 8.237027 7.763155 8.570197 35 H 6.184703 4.663342 7.125247 5.846756 6.979255 36 H 7.651419 6.350106 8.709236 7.585751 8.679475 37 H 6.461354 5.534587 7.555040 6.775371 7.690672 38 H 6.962703 5.268633 7.825761 6.358747 7.562016 39 H 8.745066 6.945770 9.631625 8.025414 9.311104 40 H 11.158246 10.231460 12.394072 11.563458 12.578620 41 H 11.162328 9.422293 12.094414 10.502069 11.793527 42 H 9.289256 8.602875 10.445434 9.838532 10.693842 43 H 2.915831 4.304335 4.246505 5.302463 5.276731 44 H 9.947860 8.450135 10.721548 9.342904 10.443875 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400795 3.328657 0.000000 34 H 9.948930 2.561724 1.782501 0.000000 35 H 8.227834 3.061641 4.270748 4.700126 0.000000 36 H 9.964096 2.502124 4.748383 4.521421 1.777446 37 H 9.003271 2.487970 4.909419 4.831387 1.774742 38 H 8.742584 4.038741 2.568718 3.507329 3.451260 39 H 10.468098 4.301951 4.513871 4.670641 3.444758 40 H 13.943658 4.520843 6.127501 4.696108 6.452383 41 H 12.943705 5.786637 6.577091 6.217060 5.483999 42 H 12.002992 4.678381 3.636202 2.534514 6.707318 43 H 6.618760 5.166374 4.632644 5.208067 5.933090 44 H 11.474922 6.864967 4.778419 5.186551 7.124939 45 H 4.587305 6.825602 5.997877 7.008154 6.640114 46 H 4.600529 5.593201 4.470923 5.942176 3.822972 47 H 2.674482 8.950907 7.788119 9.076897 8.139961 48 H 2.673191 8.068386 6.704375 8.303147 6.075089 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801581 0.000000 39 H 3.097206 4.633683 2.389005 0.000000 40 H 4.973712 6.199892 5.988072 4.955817 0.000000 41 H 4.461144 6.230691 4.723858 2.501634 4.297755 42 H 6.204785 6.991358 4.582095 5.345874 4.213200 43 H 6.842569 5.654552 6.600928 8.272240 9.366268 44 H 7.148833 8.296942 3.767692 4.597776 6.605414 45 H 7.951043 6.661125 7.482471 9.248830 11.197186 46 H 5.534215 4.945382 4.347674 5.924009 9.469614 47 H 9.689441 8.460538 8.859892 10.691178 13.301839 48 H 7.841341 7.199100 6.451499 8.004089 11.903512 41 42 43 44 45 41 H 0.000000 42 H 6.127459 0.000000 43 H 10.431396 7.514606 0.000000 44 H 5.501803 4.169017 9.341501 0.000000 45 H 11.600508 9.311750 2.266637 10.393263 0.000000 46 H 8.400487 8.025068 4.774357 7.657010 4.295509 47 H 13.147515 11.272917 4.702305 11.668654 2.461119 48 H 10.446423 10.258384 6.322362 9.332937 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5912051475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000002 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2885 1186. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000526 -0.000003089 -0.000002014 2 9 0.000000506 -0.000002414 -0.000000021 3 9 -0.000000220 0.000001288 0.000000752 4 8 -0.000000286 0.000001356 0.000000659 5 7 -0.000000028 -0.000001234 0.000002984 6 7 0.000000447 -0.000000142 -0.000001353 7 7 -0.000000352 0.000000189 0.000003258 8 7 0.000000313 -0.000001285 0.000005280 9 7 -0.000000397 0.000002804 -0.000001278 10 6 0.000000321 -0.000000058 0.000000276 11 6 0.000000144 -0.000000382 -0.000001496 12 6 0.000000395 -0.000001523 0.000001493 13 6 -0.000000046 0.000000449 0.000000387 14 6 -0.000000068 0.000000920 -0.000002787 15 6 0.000000171 -0.000001154 -0.000001638 16 6 0.000000035 -0.000000959 0.000000510 17 6 -0.000000720 0.000001953 0.000000368 18 6 0.000000465 -0.000001003 -0.000001831 19 6 -0.000000056 -0.000000571 0.000000120 20 6 -0.000000569 0.000002212 0.000000932 21 6 -0.000000107 -0.000001659 0.000004248 22 6 0.000000878 -0.000002793 -0.000002180 23 6 -0.000000179 0.000001016 0.000000526 24 6 0.000000022 -0.000000346 -0.000001608 25 6 -0.000000428 0.000000087 0.000005744 26 6 0.000000213 -0.000001128 -0.000002157 27 6 -0.000000219 0.000001286 -0.000000996 28 6 0.000000220 -0.000000310 -0.000001993 29 6 -0.000000316 0.000002076 -0.000000863 30 6 -0.000000090 0.000001335 -0.000001543 31 6 -0.000000654 0.000001980 -0.000001173 32 1 0.000000403 -0.000001407 -0.000001899 33 1 0.000000223 -0.000001389 0.000001626 34 1 0.000000407 -0.000002657 0.000001088 35 1 -0.000000257 0.000002042 -0.000002403 36 1 -0.000000164 0.000001466 -0.000002673 37 1 0.000000106 0.000000686 -0.000004011 38 1 -0.000000513 0.000001598 0.000001922 39 1 -0.000000596 0.000002874 0.000000895 40 1 0.000000377 -0.000001582 0.000000181 41 1 -0.000000783 0.000003457 0.000001116 42 1 0.000000444 -0.000003154 0.000003554 43 1 0.000000972 -0.000003720 -0.000002109 44 1 -0.000000564 0.000000944 0.000006270 45 1 0.000000673 -0.000002418 -0.000002482 46 1 -0.000000344 0.000001967 -0.000000786 47 1 0.000000375 -0.000001008 -0.000002293 48 1 -0.000000686 0.000003399 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000112 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= 3.64D-11 DEPred=-2.62D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.27488064D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35981 0.64019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 -0.00000 2.09161 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00001 -0.00000 -0.00001 -2.90087 D6 -0.82200 -0.00000 -0.00001 -0.00000 -0.00001 -0.82200 D7 1.29999 0.00000 -0.00001 -0.00000 -0.00001 1.29999 D8 3.02897 0.00000 0.00001 -0.00000 0.00001 3.02899 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00001 -0.00000 0.00001 -1.01975 D11 1.05770 0.00000 0.00001 -0.00000 0.00001 1.05771 D12 3.12696 0.00000 0.00001 0.00000 0.00001 3.12697 D13 1.96669 0.00000 0.00003 -0.00000 0.00003 1.96672 D14 -2.23903 0.00000 0.00003 -0.00000 0.00003 -2.23900 D15 -0.16977 0.00000 0.00003 -0.00000 0.00003 -0.16974 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 -0.00002 0.00000 -0.00002 -3.01911 D19 0.12976 -0.00000 -0.00002 0.00000 -0.00002 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00001 0.00000 0.00001 -0.92971 D31 1.22383 0.00000 0.00001 0.00000 0.00001 1.22383 D32 -3.00988 0.00000 0.00001 0.00000 0.00001 -3.00988 D33 -2.99581 0.00000 0.00001 0.00000 0.00001 -2.99580 D34 -0.84227 0.00000 0.00001 0.00000 0.00001 -0.84226 D35 1.20721 0.00000 0.00001 0.00000 0.00001 1.20722 D36 1.16423 0.00000 0.00001 0.00000 0.00001 1.16423 D37 -2.96542 0.00000 0.00001 0.00000 0.00001 -2.96541 D38 -0.91594 0.00000 0.00001 0.00000 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25773 -0.00000 -0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00001 0.00000 0.00001 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 0.00000 0.00001 0.00000 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00001 0.00000 0.00001 2.20573 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28325 0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25644 0.00000 0.00000 0.00000 0.00000 -2.25644 D66 0.88160 0.00000 0.00000 0.00000 0.00000 0.88160 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17299 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96505 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14055 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00001 -0.00000 0.00001 -2.95749 D90 0.18416 0.00000 0.00001 -0.00000 0.00001 0.18416 D91 0.19219 0.00000 0.00001 -0.00000 0.00001 0.19219 D92 -2.94934 0.00000 0.00001 -0.00000 0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 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=-4.923643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758475 -1.549793 2.613149 2 9 0 -3.555803 -0.925761 1.739888 3 9 0 -6.938361 -0.987062 -1.492539 4 8 0 -0.783356 0.307700 -1.220982 5 7 0 -2.204873 2.004742 0.785049 6 7 0 1.569469 -1.036511 0.238544 7 7 0 -1.995507 2.742848 -0.324619 8 7 0 -3.831030 3.466093 0.764906 9 7 0 8.697599 0.778822 -1.731819 10 6 0 -1.506804 -0.179108 -0.116122 11 6 0 -0.867427 -1.537325 0.291539 12 6 0 -1.388661 0.834265 1.047742 13 6 0 -2.976219 -0.397399 -0.489826 14 6 0 -0.783731 -2.490955 -0.902953 15 6 0 0.499029 -1.348844 0.899822 16 6 0 -3.934696 -0.765119 0.452720 17 6 0 -3.419999 -0.236724 -1.803085 18 6 0 2.669528 -0.932289 1.066358 19 6 0 -5.270007 -0.969406 0.152037 20 6 0 -4.751640 -0.432644 -2.158575 21 6 0 -3.307907 2.438385 1.413207 22 6 0 2.416817 -1.173184 2.389457 23 6 0 -5.651484 -0.795726 -1.169768 24 6 0 3.974359 -0.574139 0.479069 25 6 0 -2.994488 3.608086 -0.292234 26 6 0 5.158466 -0.666101 1.222944 27 6 0 4.034975 -0.132610 -0.849031 28 6 0 6.375826 -0.316981 0.660372 29 6 0 5.247859 0.217520 -1.423036 30 6 0 6.421629 0.126980 -0.666842 31 6 0 7.682346 0.488028 -1.256621 32 1 0 -1.519066 -1.968857 1.058437 33 1 0 -0.344487 1.144781 1.133277 34 1 0 -1.720140 0.407367 1.994154 35 1 0 -0.125941 -2.073315 -1.665886 36 1 0 -1.773980 -2.651240 -1.335304 37 1 0 -0.383432 -3.454998 -0.582206 38 1 0 -1.027231 1.242313 -1.341128 39 1 0 -2.694806 0.040862 -2.558934 40 1 0 -5.980316 -1.250609 0.919234 41 1 0 -5.092967 -0.308934 -3.179126 42 1 0 -3.676088 1.985260 2.323198 43 1 0 3.096196 -1.142930 3.228373 44 1 0 -3.115921 4.364874 -1.053835 45 1 0 5.135622 -1.024040 2.246408 46 1 0 3.118264 -0.065525 -1.422776 47 1 0 7.289896 -0.391356 1.238478 48 1 0 5.291611 0.561372 -2.450336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445784 0.000000 3 F 8.741546 4.679107 0.000000 4 O 4.530793 4.239651 6.295574 0.000000 5 N 4.975752 3.365200 6.045180 2.987444 0.000000 6 N 2.561234 5.341789 8.682297 3.077809 4.877863 7 N 5.885717 4.489476 6.301434 2.864039 1.349073 8 N 7.045472 4.507185 5.880660 4.817419 2.186399 9 N 9.345099 12.849288 15.737180 9.506388 11.256172 10 C 3.802525 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114336 6.351532 2.387238 3.818186 12 C 3.569934 2.876327 6.369414 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826758 14 C 3.953120 4.137490 6.363079 2.816667 5.008022 15 C 1.744472 4.162495 7.821064 2.981016 4.309385 16 C 5.225804 1.351358 3.585428 3.726012 3.282508 17 C 6.219881 3.611906 3.610861 2.754474 3.633061 18 C 2.534955 6.261663 9.942962 4.323414 5.697813 19 C 6.537318 2.337022 2.342722 4.862739 4.317558 20 C 7.374194 4.107457 2.352176 4.144209 4.592580 21 C 5.820730 3.389048 5.775573 4.225178 1.341384 22 C 1.715217 6.012931 10.130345 5.046721 5.833812 23 C 7.481087 3.588160 1.340464 4.991878 4.852118 24 C 3.980968 7.643077 11.097081 5.128710 6.702773 25 C 7.009258 5.000036 6.173351 4.079733 2.086802 26 C 4.698244 8.733448 12.402019 6.498177 7.844993 27 C 4.972982 8.059249 11.025348 4.852683 6.795160 28 C 6.073532 10.008657 13.503763 7.428566 8.890126 29 C 6.290370 9.424205 12.245808 6.035272 7.975777 30 C 6.755828 10.317449 13.431761 7.228522 8.947095 31 C 8.189494 11.716392 14.696823 8.467697 10.209110 32 H 2.789254 2.387618 6.069610 3.304503 4.041603 33 H 3.266080 3.868807 7.410725 2.536897 2.078902 34 H 3.218255 2.282879 6.428942 3.350314 2.061191 35 H 4.400729 4.967910 6.900656 2.509854 5.192263 36 H 4.818382 3.950819 5.428171 3.122456 5.134173 37 H 3.891536 4.674730 7.063038 3.837430 5.915724 38 H 5.159546 4.537276 6.319375 0.973350 2.547306 39 H 6.419173 4.489492 4.494617 2.348395 3.908846 40 H 6.954866 2.580167 2.608440 5.832431 4.986910 41 H 8.326438 5.190380 2.590350 4.773606 5.422994 42 H 5.678559 2.971323 5.834122 4.872712 2.128557 43 H 2.451321 6.819959 11.090701 6.078817 6.631667 44 H 7.964987 5.999100 6.591414 4.682890 3.127575 45 H 4.423836 8.706727 12.639706 6.987892 8.074154 46 H 4.905134 7.435430 10.099001 3.924622 6.123421 47 H 6.774301 10.870427 14.500229 8.468472 9.802935 48 H 7.116546 9.901832 12.364758 6.203296 8.291460 6 7 8 9 10 6 N 0.000000 7 N 5.225874 0.000000 8 N 7.050950 2.253730 0.000000 9 N 7.614985 10.962669 13.054563 0.000000 10 C 3.213158 2.969870 4.411998 10.375835 0.000000 11 C 2.488391 4.469014 5.834485 10.047300 1.555552 12 C 3.592372 2.427823 3.601622 10.462393 1.547728 13 C 4.647824 3.293970 4.151100 11.798477 1.531824 14 C 2.992654 5.403292 6.895956 10.063502 2.546876 15 C 1.296412 4.946100 6.476977 8.869557 2.534520 16 C 5.515013 4.082958 4.243980 12.912430 2.561572 17 C 5.450018 3.618409 4.524863 12.160287 2.551367 18 C 1.380677 6.099508 7.854547 6.862604 4.405371 19 C 6.840353 4.972965 4.703182 14.202086 3.854631 20 C 6.787286 4.587309 4.959276 13.510433 3.842506 21 C 6.102748 2.198893 1.322927 12.521083 3.526200 22 C 2.315838 6.493852 7.949695 7.761666 4.760349 23 C 7.360943 5.157708 5.021964 14.446151 4.320736 24 C 2.460718 6.876599 8.793707 5.387720 5.527518 25 C 6.533277 1.321987 1.355548 12.115363 4.072721 26 C 3.739939 8.074355 9.904336 4.831552 6.815870 27 C 2.842284 6.701491 8.799404 4.832192 5.590227 28 C 4.878188 8.967272 10.885885 3.509129 7.921982 29 C 4.226582 7.749203 9.887697 3.508719 6.891358 30 C 5.071182 8.820887 10.877343 2.595980 7.953429 31 C 6.475106 9.980665 12.062888 1.158064 9.283657 32 H 3.328745 4.933559 5.913546 10.941458 2.140781 33 H 3.036744 2.721240 4.204779 9.492209 2.159783 34 H 3.998560 3.302576 3.914424 11.070237 2.200621 35 H 2.752496 5.337574 7.093764 9.273289 2.810084 36 H 4.032742 5.492425 6.787054 11.026174 2.769336 37 H 3.215048 6.409245 7.848704 10.085234 3.494375 38 H 3.798849 2.054861 4.152333 9.743705 1.936767 39 H 5.212548 3.575179 4.906234 11.446204 2.725264 40 H 7.583431 5.776986 5.185607 15.052835 4.715123 41 H 7.523158 5.201523 5.603455 13.908905 4.717988 42 H 6.402558 3.226334 2.155260 13.076956 3.916704 43 H 3.358764 7.324511 8.677455 7.724788 5.770807 44 H 7.266229 2.101917 2.151048 12.364412 4.910839 45 H 4.092569 8.464788 10.136913 5.635981 7.100513 46 H 2.470134 5.936629 8.096356 5.651319 4.807442 47 H 5.842891 9.923972 11.780458 3.489069 8.902917 48 H 4.861856 7.898076 10.099395 3.487736 7.226017 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059519 0.000000 15 C 1.507560 2.889848 3.861828 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839914 4.494280 17 C 3.548891 3.660678 1.395495 3.583532 4.888895 18 C 3.671031 4.426055 5.880670 4.269968 2.216375 19 C 4.441250 4.372684 2.449622 4.853328 5.829660 20 C 4.723397 4.816134 2.436818 4.643009 6.145139 21 C 4.797952 2.527898 3.431213 6.002871 5.394389 22 C 3.914093 4.506852 6.162544 4.777027 2.434703 23 C 5.056934 5.074040 2.788912 5.161397 6.512907 24 C 4.940221 5.573955 7.020009 5.312588 3.585404 25 C 5.598252 3.473945 4.010398 6.516036 6.180357 26 C 6.159378 6.719127 8.317384 6.569568 4.720264 27 C 5.225675 5.826528 7.025381 5.365131 4.128030 28 C 7.354590 7.858924 9.422853 7.643912 5.971500 29 C 6.589080 7.108341 8.299666 6.632225 5.513670 30 C 7.537821 8.027495 9.414130 7.669846 6.301562 31 C 8.921741 9.365529 10.722731 8.981864 7.721683 32 H 1.094982 2.806174 2.643841 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190196 2.642761 34 H 2.721735 1.089870 2.897506 4.203613 3.034230 35 H 2.160695 4.172800 3.509401 1.090494 2.738303 36 H 2.170084 4.239826 2.690726 1.092343 3.443631 37 H 2.162210 4.697339 4.009986 1.092015 2.722320 38 H 3.227619 2.450272 2.685503 3.766773 3.750389 39 H 3.735663 3.917092 2.133652 3.578349 4.908651 40 H 5.159248 5.044453 3.426079 5.644760 6.480118 41 H 5.604431 5.735433 3.423563 5.339635 6.999261 42 H 4.942147 2.860752 3.752331 6.229790 5.529363 43 H 4.948823 5.364550 7.159263 5.825707 3.494256 44 H 6.457686 4.457045 4.797590 7.243223 7.037841 45 H 6.334160 6.888859 8.583800 6.863604 4.839090 46 H 4.581572 5.217802 6.174404 4.623688 3.728506 47 H 8.291675 8.766749 10.410581 8.612636 6.866393 48 H 7.060890 7.545665 8.551015 6.972867 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634778 6.767559 0.000000 19 C 1.383907 2.789598 7.992095 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402622 4.184890 6.871061 4.129579 4.804664 22 C 6.652758 7.247261 1.368387 8.008424 8.521723 23 C 2.362364 2.386022 8.617317 1.386672 1.385383 24 C 7.911405 7.745876 1.475047 9.258590 9.117030 25 C 4.534741 4.152866 7.385246 5.131160 4.785218 26 C 9.126261 9.106661 2.508024 10.487702 10.473746 27 C 8.100018 7.516495 2.484482 9.396014 8.888730 28 C 10.322345 10.101150 3.778898 11.675166 11.479561 29 C 9.423554 8.688069 3.763899 10.701176 10.047572 30 C 10.454794 9.913675 4.266649 11.771448 11.286291 31 C 11.808806 11.139387 5.704548 13.109992 12.500606 32 H 2.766071 3.847355 4.314957 3.986230 4.812344 33 H 4.123164 4.470968 3.661009 5.449162 5.722548 34 H 2.941939 4.209917 4.682379 4.229712 5.209680 35 H 4.550438 3.773951 4.072069 5.566406 4.932710 36 H 3.379819 2.959405 5.335498 4.154871 3.803472 37 H 4.573620 4.590051 4.289800 5.531356 5.540831 38 H 3.962452 2.850665 4.918426 5.012225 4.164723 39 H 3.355144 1.083636 6.547201 3.873198 2.148269 40 H 2.153577 3.872235 8.656949 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336189 4.693507 7.096378 3.998071 5.204744 43 H 7.568384 8.282365 2.213758 8.915566 9.545273 44 H 5.408968 4.672103 8.125674 5.877820 5.187698 45 H 9.249597 9.498258 2.735426 10.614448 10.840276 46 H 7.331519 6.551552 2.673655 8.582549 7.912747 47 H 11.258268 11.134490 4.655109 12.620051 12.511605 48 H 9.762790 8.772003 4.633949 10.984690 10.096538 21 22 23 24 25 21 C 0.000000 22 C 6.838784 0.000000 23 C 4.756426 8.826553 0.000000 24 C 7.935951 2.536607 9.768552 0.000000 25 C 2.091640 7.702871 5.217591 8.163990 0.000000 26 C 9.019617 3.022337 11.072348 1.401398 9.329260 27 C 8.102201 3.766834 9.714427 1.400883 7.982242 28 C 10.096212 4.404154 12.175171 2.421992 10.203744 29 C 9.283192 4.948127 10.949269 2.422092 8.983926 30 C 10.214356 5.202875 12.118761 2.791740 10.045978 31 C 11.476826 6.616593 13.395767 4.229655 11.165105 32 H 4.769653 4.230352 4.839217 5.697247 5.924819 33 H 3.245555 3.817820 6.101951 4.694157 3.888760 34 H 2.642638 4.446214 5.187803 5.973789 4.134747 35 H 6.321484 4.870489 5.692977 4.864239 6.511052 36 H 5.984273 5.798386 4.301787 6.375712 6.461950 37 H 6.875041 4.677483 5.930374 5.330665 7.535838 38 H 3.770734 5.622576 5.056351 5.623924 3.250717 39 H 4.679947 7.217283 3.372181 7.354281 4.237078 40 H 4.581970 8.525221 2.163095 9.987337 5.830072 41 H 5.641251 9.388978 2.141594 9.781060 5.299133 42 H 1.081186 6.863210 4.882304 8.275305 3.152559 43 H 7.558650 1.079931 9.797250 2.941660 8.489008 44 H 3.136003 8.552049 5.751027 8.775860 1.080514 45 H 9.163831 2.726648 11.317423 2.162044 9.695359 46 H 7.457080 4.031384 8.803732 2.146765 7.220753 47 H 10.970479 5.067831 13.169757 3.406303 11.140340 48 H 9.612589 5.890393 11.101031 3.406751 9.088416 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152854 8.075671 7.531881 8.391886 33 H 5.793947 4.974029 6.893693 6.218431 7.075074 34 H 7.004450 6.441788 8.237009 7.763134 8.570176 35 H 6.184703 4.663348 7.125248 5.846763 6.979259 36 H 7.651419 6.350112 8.709238 7.585757 8.679479 37 H 6.461357 5.534598 7.555045 6.775383 7.690681 38 H 6.962712 5.268634 7.825768 6.358747 7.562020 39 H 8.745071 6.945777 9.631632 8.025422 9.311112 40 H 11.158241 10.231458 12.394067 11.563457 12.578617 41 H 11.162333 9.422302 12.094421 10.502081 11.793537 42 H 9.289220 8.602843 10.445395 9.838496 10.693803 43 H 2.915830 4.304333 4.246504 5.302461 5.276730 44 H 9.947860 8.450126 10.721545 9.342894 10.443868 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400773 3.328660 0.000000 34 H 9.948909 2.561725 1.782501 0.000000 35 H 8.227838 3.061641 4.270740 4.700122 0.000000 36 H 9.964100 2.502125 4.748381 4.521423 1.777446 37 H 9.003280 2.487969 4.909416 4.831385 1.774742 38 H 8.742586 4.038741 2.568722 3.507330 3.451258 39 H 10.468106 4.301942 4.513874 4.670643 3.444756 40 H 13.943655 4.520842 6.127501 4.696108 6.452395 41 H 12.943716 5.786628 6.577094 6.217063 5.484003 42 H 12.002951 4.678398 3.636190 2.534512 6.707337 43 H 6.618759 5.166373 4.632640 5.208052 5.933090 44 H 11.474913 6.864968 4.778421 5.186550 7.124947 45 H 4.587305 6.825601 5.997870 7.008141 6.640111 46 H 4.600529 5.593203 4.470894 5.942154 3.822982 47 H 2.674482 8.950907 7.788106 9.076880 8.139961 48 H 2.673190 8.068387 6.704346 8.303124 6.075098 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964520 4.801580 0.000000 39 H 3.097192 4.633674 2.389004 0.000000 40 H 4.973728 6.199901 5.988067 4.955817 0.000000 41 H 4.461138 6.230685 4.723856 2.501634 4.297755 42 H 6.204820 6.991378 4.582107 5.345915 4.213244 43 H 6.842570 5.654554 6.600938 8.272242 9.366258 44 H 7.148838 8.296947 3.767699 4.597798 6.605407 45 H 7.951041 6.661124 7.482482 9.248834 11.197178 46 H 5.534223 4.945397 4.347671 5.924016 9.469614 47 H 9.689442 8.460541 8.859901 10.691185 13.301833 48 H 7.841349 7.199114 6.451495 8.004098 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127515 0.000000 43 H 10.431394 7.514569 0.000000 44 H 5.501823 4.169017 9.341500 0.000000 45 H 11.600511 9.311714 2.266638 10.393266 0.000000 46 H 8.400496 8.025040 4.774356 7.656998 4.295509 47 H 13.147522 11.272876 4.702305 11.668653 2.461120 48 H 10.446437 10.258349 6.322360 9.332923 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909320232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000845 -0.000003149 -0.000001970 2 9 0.000000508 -0.000002414 -0.000000129 3 9 -0.000000352 0.000001277 0.000000700 4 8 -0.000000343 0.000001414 0.000000680 5 7 0.000000064 -0.000001165 0.000003173 6 7 0.000000103 -0.000000205 -0.000001604 7 7 -0.000000199 0.000000245 0.000004146 8 7 -0.000000149 -0.000001279 0.000005250 9 7 -0.000000525 0.000002732 -0.000001221 10 6 -0.000000076 -0.000000006 0.000000307 11 6 0.000000162 -0.000000450 -0.000001562 12 6 0.000000187 -0.000001329 0.000001494 13 6 -0.000000169 0.000000318 0.000000400 14 6 -0.000000051 0.000001016 -0.000002730 15 6 0.000000364 -0.000001069 -0.000001696 16 6 0.000000219 -0.000000855 0.000000133 17 6 -0.000000385 0.000001930 0.000000807 18 6 0.000000289 -0.000001133 -0.000001679 19 6 0.000000168 -0.000000608 0.000000333 20 6 -0.000000534 0.000002268 0.000000787 21 6 0.000000280 -0.000002043 0.000003867 22 6 0.000000703 -0.000002774 -0.000001918 23 6 -0.000000257 0.000000967 0.000000661 24 6 0.000000204 -0.000000298 -0.000001657 25 6 -0.000000426 0.000000161 0.000005296 26 6 0.000000418 -0.000001124 -0.000002052 27 6 -0.000000212 0.000001331 -0.000001143 28 6 0.000000193 -0.000000360 -0.000001941 29 6 -0.000000400 0.000002112 -0.000001012 30 6 -0.000000200 0.000001262 -0.000001400 31 6 -0.000000350 0.000002103 -0.000001316 32 1 0.000000438 -0.000001425 -0.000001904 33 1 0.000000207 -0.000001443 0.000001594 34 1 0.000000503 -0.000002578 0.000001030 35 1 -0.000000283 0.000002001 -0.000002392 36 1 -0.000000145 0.000001475 -0.000002666 37 1 0.000000107 0.000000656 -0.000004014 38 1 -0.000000434 0.000001541 0.000001879 39 1 -0.000000683 0.000002909 0.000000854 40 1 0.000000329 -0.000001600 0.000000137 41 1 -0.000000824 0.000003485 0.000001043 42 1 0.000000437 -0.000003149 0.000003475 43 1 0.000000919 -0.000003734 -0.000002120 44 1 -0.000000600 0.000001040 0.000006244 45 1 0.000000658 -0.000002378 -0.000002490 46 1 -0.000000370 0.000001948 -0.000000787 47 1 0.000000343 -0.000000984 -0.000002293 48 1 -0.000000679 0.000003363 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000045 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -2.41D-11 DEPred=-4.92D-11 R= 4.90D-01 Trust test= 4.90D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.92153369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82200 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02899 -0.00000 0.00000 -0.00001 -0.00001 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00002 -0.00002 -1.01977 D11 1.05771 -0.00000 0.00000 -0.00002 -0.00002 1.05770 D12 3.12697 -0.00000 0.00000 -0.00002 -0.00002 3.12696 D13 1.96672 -0.00000 0.00000 -0.00003 -0.00003 1.96669 D14 -2.23900 -0.00000 0.00000 -0.00004 -0.00004 -2.23903 D15 -0.16974 -0.00000 0.00000 -0.00003 -0.00003 -0.16977 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00002 0.00002 -3.01910 D19 0.12975 0.00000 0.00000 0.00002 0.00002 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20722 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16423 0.00000 0.00000 -0.00001 -0.00001 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18183 -0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20573 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 0.00000 -0.00001 -0.00001 -1.28326 D65 -2.25644 0.00000 0.00000 -0.00000 -0.00000 -2.25644 D66 0.88160 -0.00000 0.00000 -0.00001 -0.00001 0.88159 D67 -0.17299 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96505 -0.00000 0.00000 -0.00001 -0.00001 2.96504 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 -0.00000 -2.95750 D90 0.18416 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.358715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549779 2.613157 2 9 0 -3.555807 -0.925777 1.739884 3 9 0 -6.938352 -0.987062 -1.492557 4 8 0 -0.783351 0.307714 -1.220965 5 7 0 -2.204886 2.004744 0.785062 6 7 0 1.569473 -1.036505 0.238548 7 7 0 -1.995501 2.742863 -0.324595 8 7 0 -3.831068 3.466067 0.764885 9 7 0 8.697604 0.778794 -1.731839 10 6 0 -1.506804 -0.179101 -0.116111 11 6 0 -0.867424 -1.537316 0.291549 12 6 0 -1.388671 0.834270 1.047758 13 6 0 -2.976215 -0.397395 -0.489823 14 6 0 -0.783728 -2.490946 -0.902944 15 6 0 0.499033 -1.348834 0.899829 16 6 0 -3.934696 -0.765127 0.452715 17 6 0 -3.419991 -0.236709 -1.803082 18 6 0 2.669534 -0.932284 1.066360 19 6 0 -5.270005 -0.969416 0.152026 20 6 0 -4.751630 -0.432629 -2.158579 21 6 0 -3.307946 2.438362 1.413191 22 6 0 2.416825 -1.173174 2.389460 23 6 0 -5.651477 -0.795724 -1.169779 24 6 0 3.974364 -0.574139 0.479067 25 6 0 -2.994498 3.608083 -0.292231 26 6 0 5.158472 -0.666096 1.222941 27 6 0 4.034980 -0.132622 -0.849038 28 6 0 6.375832 -0.316984 0.660363 29 6 0 5.247863 0.217502 -1.423047 30 6 0 6.421633 0.126966 -0.666854 31 6 0 7.682350 0.488007 -1.256638 32 1 0 -1.519060 -1.968851 1.058448 33 1 0 -0.344499 1.144789 1.133301 34 1 0 -1.720155 0.407368 1.994167 35 1 0 -0.125942 -2.073304 -1.665879 36 1 0 -1.773978 -2.651233 -1.335292 37 1 0 -0.383425 -3.454988 -0.582199 38 1 0 -1.027223 1.242328 -1.341106 39 1 0 -2.694797 0.040888 -2.558925 40 1 0 -5.980315 -1.250627 0.919218 41 1 0 -5.092954 -0.308910 -3.179130 42 1 0 -3.676144 1.985223 2.323168 43 1 0 3.096205 -1.142920 3.228375 44 1 0 -3.115923 4.364876 -1.053828 45 1 0 5.135629 -1.024026 2.246409 46 1 0 3.118268 -0.065541 -1.422782 47 1 0 7.289903 -0.391354 1.238470 48 1 0 5.291614 0.561344 -2.450351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530786 4.239650 6.295573 0.000000 5 N 4.975753 3.365208 6.045176 2.987443 0.000000 6 N 2.561234 5.341793 8.682295 3.077805 4.877874 7 N 5.885711 4.489492 6.301448 2.864042 1.349073 8 N 7.045481 4.507181 5.880613 4.817403 2.186399 9 N 9.345099 12.849299 15.737173 9.506388 11.256199 10 C 3.802524 2.863678 5.661194 1.407507 2.463454 11 C 2.834359 3.114331 6.351534 2.387238 3.818187 12 C 3.569935 2.876331 6.369411 2.406403 1.450939 13 C 4.990435 2.363621 4.129371 2.416692 2.826756 14 C 3.953122 4.137477 6.363074 2.816671 5.008022 15 C 1.744472 4.162499 7.821067 2.981011 4.309389 16 C 5.225812 1.351358 3.585428 3.726012 3.282511 17 C 6.219884 3.611906 3.610862 2.754474 3.633053 18 C 2.534955 6.261672 9.942963 4.323408 5.697826 19 C 6.537328 2.337022 2.342722 4.862739 4.317559 20 C 7.374200 4.107456 2.352177 4.144209 4.592571 21 C 5.820742 3.389040 5.775530 4.225165 1.341385 22 C 1.715217 6.012943 10.130352 5.046714 5.833821 23 C 7.481096 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643087 11.097080 5.128706 6.702790 25 C 7.009258 5.000044 6.173340 4.079725 2.086802 26 C 4.698244 8.733459 12.402020 6.498172 7.845008 27 C 4.972983 8.059258 11.025343 4.852683 6.795185 28 C 6.073532 10.008668 13.503761 7.428562 8.890145 29 C 6.290370 9.424215 12.245801 6.035273 7.975804 30 C 6.755829 10.317459 13.431755 7.228521 8.947119 31 C 8.189495 11.716403 14.696817 8.467696 10.209136 32 H 2.789255 2.387612 6.069618 3.304503 4.041602 33 H 3.266075 3.868809 7.410723 2.536898 2.078901 34 H 3.218264 2.282882 6.428939 3.350314 2.061191 35 H 4.400731 4.967898 6.900645 2.509857 5.192263 36 H 4.818383 3.950800 5.428163 3.122464 5.134171 37 H 3.891538 4.674717 7.063036 3.837432 5.915724 38 H 5.159535 4.537280 6.319379 0.973350 2.547304 39 H 6.419174 4.489492 4.494617 2.348395 3.908835 40 H 6.954878 2.580167 2.608439 5.832431 4.986914 41 H 8.326443 5.190380 2.590350 4.773606 5.422983 42 H 5.678579 2.971300 5.834059 4.872696 2.128557 43 H 2.451321 6.819972 11.090709 6.078809 6.631676 44 H 7.964983 5.999111 6.591410 4.682883 3.127576 45 H 4.423837 8.706737 12.639709 6.987885 8.074165 46 H 4.905135 7.435437 10.098994 3.924625 6.123448 47 H 6.774301 10.870439 14.500228 8.468467 9.802952 48 H 7.116546 9.901841 12.364749 6.203299 8.291490 6 7 8 9 10 6 N 0.000000 7 N 5.225877 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614985 10.962682 13.054604 0.000000 10 C 3.213161 2.969875 4.411984 10.375841 0.000000 11 C 2.488390 4.469018 5.834474 10.047299 1.555552 12 C 3.592386 2.427822 3.601621 10.462418 1.547728 13 C 4.647824 3.293982 4.151073 11.798478 1.531824 14 C 2.992650 5.403299 6.895937 10.063494 2.546876 15 C 1.296411 4.946100 6.476980 8.869557 2.534520 16 C 5.515014 4.082974 4.243959 12.912434 2.561572 17 C 5.450016 3.618417 4.524819 12.160280 2.551367 18 C 1.380677 6.099509 7.854566 6.862604 4.405373 19 C 6.840354 4.972982 4.703152 14.202087 3.854631 20 C 6.787284 4.587318 4.959224 13.510423 3.842506 21 C 6.102761 2.198893 1.322927 12.521126 3.526186 22 C 2.315838 6.493848 7.949715 7.761667 4.760350 23 C 7.360942 5.157721 5.021920 14.446146 4.320736 24 C 2.460718 6.876603 8.793733 5.387720 5.527522 25 C 6.533281 1.321987 1.355548 12.115387 4.072716 26 C 3.739939 8.074354 9.904364 4.831552 6.815873 27 C 2.842283 6.701504 8.799433 4.832192 5.590233 28 C 4.878189 8.967275 10.885918 3.509129 7.921986 29 C 4.226581 7.749218 9.887731 3.508720 6.891364 30 C 5.071182 8.820897 10.877379 2.595980 7.953434 31 C 6.475106 9.980676 12.062927 1.158064 9.283663 32 H 3.328745 4.933563 5.913534 10.941457 2.140781 33 H 3.036761 2.721233 4.204786 9.492239 2.159784 34 H 3.998577 3.302576 3.914426 11.070266 2.200621 35 H 2.752494 5.337580 7.093744 9.273282 2.810083 36 H 4.032739 5.492436 6.787027 11.026167 2.769337 37 H 3.215042 6.409251 7.848686 10.085220 3.494375 38 H 3.798844 2.054863 4.152320 9.743706 1.936768 39 H 5.212545 3.575181 4.906188 11.446194 2.725264 40 H 7.583433 5.777004 5.185585 15.052839 4.715122 41 H 7.523154 5.201529 5.603397 13.908890 4.717988 42 H 6.402576 3.226333 2.155260 13.077010 3.916684 43 H 3.358764 7.324505 8.677480 7.724790 5.770808 44 H 7.266230 2.101917 2.151048 12.364429 4.910836 45 H 4.092570 8.464782 10.136938 5.635981 7.100515 46 H 2.470133 5.936647 8.096383 5.651319 4.807450 47 H 5.842892 9.923972 11.780491 3.489069 8.902920 48 H 4.861856 7.898096 10.099431 3.487737 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548895 3.660674 1.395495 3.583534 4.888896 18 C 3.671031 4.426069 5.880671 4.269965 2.216375 19 C 4.441249 4.372684 2.449622 4.853318 5.829663 20 C 4.723401 4.816131 2.436818 4.643009 6.145141 21 C 4.797942 2.527898 3.431184 6.002852 5.394394 22 C 3.914093 4.506861 6.162547 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573973 7.020010 5.312583 3.585404 25 C 5.598248 3.473944 4.010391 6.516029 6.180356 26 C 6.159378 6.719142 8.317385 6.569566 4.720265 27 C 5.225674 5.826552 7.025382 5.365123 4.128029 28 C 7.354590 7.858942 9.422854 7.643908 5.971501 29 C 6.589079 7.108366 8.299667 6.632216 5.513669 30 C 7.537820 8.027517 9.414131 7.669839 6.301561 31 C 8.921741 9.365553 10.722731 8.981856 7.721683 32 H 1.094982 2.806172 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897505 4.203614 3.034241 35 H 2.160695 4.172804 3.509393 1.090494 2.738304 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227618 2.450270 2.685506 3.766777 3.750383 39 H 3.735669 3.917088 2.133652 3.578357 4.908651 40 H 5.159246 5.044454 3.426079 5.644748 6.480122 41 H 5.604435 5.735429 3.423563 5.339638 6.999262 42 H 4.942132 2.860751 3.752291 6.229764 5.529370 43 H 4.948823 5.364559 7.159266 5.825706 3.494256 44 H 6.457683 4.457044 4.797588 7.243218 7.037839 45 H 6.334161 6.888870 8.583802 6.863604 4.839091 46 H 4.581571 5.217827 6.174404 4.623677 3.728505 47 H 8.291675 8.766765 10.410582 8.612633 6.866393 48 H 7.060888 7.545692 8.551015 6.972856 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767557 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402598 4.184850 6.871084 4.129548 4.804618 22 C 6.652766 7.247261 1.368387 8.008432 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745873 1.475047 9.258594 9.117026 25 C 4.534742 4.152847 7.385253 5.131159 4.785198 26 C 9.126267 9.106657 2.508024 10.487706 10.473743 27 C 8.100022 7.516490 2.484482 9.396014 8.888724 28 C 10.322351 10.101146 3.778898 11.675169 11.479556 29 C 9.423557 8.688062 3.763899 10.701176 10.047564 30 C 10.454799 9.913669 4.266649 11.771449 11.286284 31 C 11.808810 11.139380 5.704549 13.109993 12.500597 32 H 2.766072 3.847363 4.314957 3.986233 4.812353 33 H 4.123165 4.470965 3.661025 5.449162 5.722545 34 H 2.941939 4.209913 4.682399 4.229710 5.209676 35 H 4.550426 3.773946 4.072068 5.566393 4.932703 36 H 3.379803 2.959411 5.335496 4.154856 3.803474 37 H 4.573612 4.590055 4.289794 5.531349 5.540834 38 H 3.962457 2.850668 4.918418 5.012230 4.164726 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336146 4.693457 7.096410 3.998018 5.204684 43 H 7.568394 8.282366 2.213758 8.915576 9.545276 44 H 5.408974 4.672090 8.125676 5.877825 5.187684 45 H 9.249603 9.498256 2.735427 10.614454 10.840275 46 H 7.331521 6.551546 2.673655 8.582548 7.912739 47 H 11.258274 11.134486 4.655109 12.620055 12.511601 48 H 9.762792 8.771996 4.633949 10.984689 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838808 0.000000 23 C 4.756384 8.826559 0.000000 24 C 7.935981 2.536607 9.768552 0.000000 25 C 2.091640 7.702876 5.217580 8.164002 0.000000 26 C 9.019650 3.022337 11.072349 1.401398 9.329270 27 C 8.102234 3.766835 9.714423 1.400883 7.982260 28 C 10.096248 4.404154 12.175170 2.421992 10.203758 29 C 9.283228 4.948128 10.949264 2.422092 8.983947 30 C 10.214394 5.202876 12.118757 2.791739 10.045997 31 C 11.476867 6.616594 13.395763 4.229656 11.165127 32 H 4.769641 4.230353 4.839224 5.697246 5.924816 33 H 3.245564 3.817827 6.101949 4.694179 3.888760 34 H 2.642641 4.446231 5.187801 5.973812 4.134748 35 H 6.321468 4.870490 5.692966 4.864236 6.511044 36 H 5.984246 5.798385 4.301780 6.375708 6.461942 37 H 6.875025 4.677481 5.930372 5.330656 7.535832 38 H 3.770722 5.622565 5.056355 5.623919 3.250709 39 H 4.679909 7.217280 3.372181 7.354275 4.237052 40 H 4.581944 8.525232 2.163095 9.987343 5.830075 41 H 5.641203 9.388979 2.141594 9.781053 5.299108 42 H 1.081186 6.863245 4.882243 8.275344 3.152559 43 H 7.558679 1.079931 9.797257 2.941661 8.489014 44 H 3.136003 8.552049 5.751024 8.775866 1.080514 45 H 9.163860 2.726648 11.317426 2.162044 9.695365 46 H 7.457110 4.031384 8.803726 2.146765 7.220774 47 H 10.970516 5.067831 13.169756 3.406303 11.140352 48 H 9.612626 5.890394 11.101024 3.406752 9.088442 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075671 7.531880 8.391885 33 H 5.793965 4.974061 6.893714 6.218464 7.075102 34 H 7.004472 6.441815 8.237033 7.763162 8.570203 35 H 6.184702 4.663340 7.125245 5.846754 6.979253 36 H 7.651417 6.350105 8.709234 7.585749 8.679473 37 H 6.461351 5.534584 7.555037 6.775368 7.690668 38 H 6.962704 5.268635 7.825762 6.358749 7.562018 39 H 8.745065 6.945769 9.631624 8.025413 9.311103 40 H 11.158248 10.231461 12.394074 11.563460 12.578622 41 H 11.162327 9.422291 12.094413 10.502068 11.793525 42 H 9.289264 8.602882 10.445443 9.838540 10.693852 43 H 2.915831 4.304335 4.246505 5.302462 5.276731 44 H 9.947863 8.450139 10.721552 9.342910 10.443880 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400803 3.328656 0.000000 34 H 9.948937 2.561723 1.782501 0.000000 35 H 8.227832 3.061641 4.270749 4.700126 0.000000 36 H 9.964094 2.502124 4.748384 4.521420 1.777446 37 H 9.003266 2.487970 4.909420 4.831387 1.774742 38 H 8.742586 4.038741 2.568719 3.507329 3.451261 39 H 10.468097 4.301952 4.513871 4.670640 3.444758 40 H 13.943659 4.520843 6.127502 4.696108 6.452380 41 H 12.943703 5.786639 6.577091 6.217059 5.483997 42 H 12.003002 4.678379 3.636203 2.534514 6.707315 43 H 6.618761 5.166374 4.632645 5.208070 5.933090 44 H 11.474928 6.864968 4.778419 5.186551 7.124940 45 H 4.587305 6.825602 5.997881 7.008159 6.640113 46 H 4.600529 5.593201 4.470930 5.942181 3.822971 47 H 2.674482 8.950907 7.788125 9.076904 8.139960 48 H 2.673191 8.068386 6.704383 8.303153 6.075087 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964530 4.801582 0.000000 39 H 3.097208 4.633684 2.389004 0.000000 40 H 4.973709 6.199890 5.988072 4.955817 0.000000 41 H 4.461145 6.230692 4.723858 2.501634 4.297755 42 H 6.204781 6.991356 4.582093 5.345870 4.213195 43 H 6.842569 5.654551 6.600926 8.272239 9.366271 44 H 7.148835 8.296943 3.767692 4.597776 6.605417 45 H 7.951042 6.661123 7.482471 9.248829 11.197188 46 H 5.534214 4.945380 4.347676 5.924008 9.469615 47 H 9.689440 8.460534 8.859894 10.691177 13.301841 48 H 7.841339 7.199096 6.451502 8.004088 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127453 0.000000 43 H 10.431396 7.514612 0.000000 44 H 5.501803 4.169017 9.341500 0.000000 45 H 11.600507 9.311757 2.266637 10.393265 0.000000 46 H 8.400485 8.025074 4.774357 7.657014 4.295509 47 H 13.147514 11.272926 4.702305 11.668658 2.461119 48 H 10.446421 10.258392 6.322362 9.332943 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5910906231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3391 3205. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1623 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000003166 -0.000002040 2 9 0.000000499 -0.000002416 -0.000000058 3 9 -0.000000270 0.000001285 0.000000742 4 8 -0.000000332 0.000001433 0.000000683 5 7 -0.000000096 -0.000000979 0.000002740 6 7 0.000000396 -0.000000172 -0.000001380 7 7 -0.000000456 0.000000144 0.000003652 8 7 -0.000000029 -0.000001124 0.000005407 9 7 -0.000000412 0.000002802 -0.000001269 10 6 0.000000207 -0.000000034 0.000000310 11 6 0.000000170 -0.000000363 -0.000001484 12 6 0.000000311 -0.000001415 0.000001527 13 6 -0.000000102 0.000000414 0.000000336 14 6 -0.000000066 0.000000941 -0.000002774 15 6 0.000000160 -0.000001119 -0.000001623 16 6 0.000000187 -0.000000915 0.000000438 17 6 -0.000000636 0.000001934 0.000000511 18 6 0.000000549 -0.000001037 -0.000001853 19 6 -0.000000054 -0.000000592 0.000000184 20 6 -0.000000530 0.000002235 0.000000896 21 6 0.000000211 -0.000002082 0.000004341 22 6 0.000000843 -0.000002735 -0.000002163 23 6 -0.000000194 0.000001012 0.000000497 24 6 0.000000025 -0.000000348 -0.000001608 25 6 -0.000000033 -0.000000060 0.000005374 26 6 0.000000156 -0.000001140 -0.000002152 27 6 -0.000000239 0.000001269 -0.000000948 28 6 0.000000211 -0.000000340 -0.000001901 29 6 -0.000000409 0.000002087 -0.000000937 30 6 -0.000000091 0.000001330 -0.000001528 31 6 -0.000000525 0.000002015 -0.000001236 32 1 0.000000409 -0.000001417 -0.000001911 33 1 0.000000179 -0.000001410 0.000001620 34 1 0.000000441 -0.000002647 0.000001068 35 1 -0.000000261 0.000002033 -0.000002407 36 1 -0.000000153 0.000001470 -0.000002668 37 1 0.000000109 0.000000682 -0.000004016 38 1 -0.000000463 0.000001548 0.000001908 39 1 -0.000000635 0.000002869 0.000000897 40 1 0.000000357 -0.000001588 0.000000186 41 1 -0.000000793 0.000003460 0.000001112 42 1 0.000000400 -0.000003124 0.000003550 43 1 0.000000973 -0.000003713 -0.000002089 44 1 -0.000000624 0.000001018 0.000006251 45 1 0.000000680 -0.000002402 -0.000002495 46 1 -0.000000339 0.000001963 -0.000000795 47 1 0.000000391 -0.000001000 -0.000002282 48 1 -0.000000681 0.000003396 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000082 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= 1.32D-11 DEPred=-1.36D-11 R=-9.71D-01 Trust test=-9.71D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.27336216D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90088 D6 -0.82200 -0.00000 0.00000 -0.00001 -0.00001 -0.82201 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29998 D8 3.02897 0.00000 0.00000 0.00003 0.00003 3.02900 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00003 0.00003 -1.01974 D11 1.05770 0.00000 0.00000 0.00003 0.00003 1.05773 D12 3.12696 0.00000 0.00000 0.00003 0.00003 3.12699 D13 1.96669 0.00000 0.00000 0.00007 0.00007 1.96675 D14 -2.23903 0.00000 0.00000 0.00007 0.00007 -2.23897 D15 -0.16977 0.00000 0.00000 0.00007 0.00007 -0.16971 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00003 -0.00003 -3.01913 D19 0.12976 -0.00000 0.00000 -0.00004 -0.00004 0.12973 D20 -0.00441 -0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92970 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22384 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00987 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99579 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84225 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16423 0.00000 0.00000 0.00001 0.00001 1.16424 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96540 D38 -0.91594 0.00000 0.00000 0.00001 0.00001 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95862 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93699 D53 2.20573 0.00000 0.00000 0.00001 0.00001 2.20574 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25644 0.00000 0.00000 0.00000 0.00000 -2.25644 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17300 0.00000 0.00000 0.00001 0.00001 -0.17299 D68 2.96504 0.00000 0.00000 0.00001 0.00001 2.96505 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.795562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758469 -1.549798 2.613144 2 9 0 -3.555801 -0.925750 1.739890 3 9 0 -6.938367 -0.987067 -1.492528 4 8 0 -0.783359 0.307692 -1.220995 5 7 0 -2.204867 2.004740 0.785039 6 7 0 1.569467 -1.036513 0.238541 7 7 0 -1.995515 2.742835 -0.324639 8 7 0 -3.831001 3.466117 0.764927 9 7 0 8.697597 0.778837 -1.731805 10 6 0 -1.506805 -0.179113 -0.116131 11 6 0 -0.867429 -1.537329 0.291531 12 6 0 -1.388656 0.834263 1.047730 13 6 0 -2.976222 -0.397403 -0.489829 14 6 0 -0.783731 -2.490961 -0.902960 15 6 0 0.499026 -1.348848 0.899816 16 6 0 -3.934697 -0.765115 0.452722 17 6 0 -3.420005 -0.236737 -1.803088 18 6 0 2.669524 -0.932291 1.066357 19 6 0 -5.270010 -0.969401 0.152043 20 6 0 -4.751647 -0.432657 -2.158574 21 6 0 -3.307878 2.438405 1.413222 22 6 0 2.416811 -1.173188 2.389455 23 6 0 -5.651489 -0.795730 -1.169762 24 6 0 3.974355 -0.574138 0.479071 25 6 0 -2.994481 3.608090 -0.292234 26 6 0 5.158461 -0.666107 1.222946 27 6 0 4.034973 -0.132599 -0.849026 28 6 0 6.375822 -0.316984 0.660377 29 6 0 5.247857 0.217535 -1.423027 30 6 0 6.421626 0.126988 -0.666833 31 6 0 7.682343 0.488040 -1.256609 32 1 0 -1.519069 -1.968860 1.058429 33 1 0 -0.344481 1.144776 1.133262 34 1 0 -1.720132 0.407366 1.994144 35 1 0 -0.125940 -2.073321 -1.665892 36 1 0 -1.773980 -2.651245 -1.335313 37 1 0 -0.383433 -3.455003 -0.582212 38 1 0 -1.027239 1.242303 -1.341145 39 1 0 -2.694813 0.040841 -2.558941 40 1 0 -5.980316 -1.250597 0.919245 41 1 0 -5.092976 -0.308955 -3.179125 42 1 0 -3.676045 1.985291 2.323225 43 1 0 3.096189 -1.142933 3.228372 44 1 0 -3.115922 4.364875 -1.053837 45 1 0 5.135617 -1.024055 2.246407 46 1 0 3.118262 -0.065509 -1.422770 47 1 0 7.289893 -0.391363 1.238483 48 1 0 5.291610 0.561394 -2.450325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445777 0.000000 3 F 8.741539 4.679107 0.000000 4 O 4.530798 4.239652 6.295574 0.000000 5 N 4.975748 3.365194 6.045184 2.987445 0.000000 6 N 2.561234 5.341787 8.682298 3.077812 4.877856 7 N 5.885720 4.489464 6.301423 2.864036 1.349073 8 N 7.045463 4.507192 5.880704 4.817432 2.186398 9 N 9.345099 12.849281 15.737187 9.506389 11.256156 10 C 3.802524 2.863680 5.661195 1.407507 2.463455 11 C 2.834358 3.114340 6.351531 2.387238 3.818186 12 C 3.569932 2.876325 6.369415 2.406403 1.450939 13 C 4.990428 2.363622 4.129371 2.416693 2.826759 14 C 3.953120 4.137500 6.363083 2.816665 5.008023 15 C 1.744472 4.162494 7.821062 2.981020 4.309381 16 C 5.225798 1.351358 3.585428 3.726013 3.282506 17 C 6.219878 3.611907 3.610861 2.754475 3.633068 18 C 2.534955 6.261658 9.942961 4.323418 5.697805 19 C 6.537311 2.337022 2.342722 4.862739 4.317557 20 C 7.374189 4.107457 2.352176 4.144210 4.592586 21 C 5.820718 3.389058 5.775612 4.225190 1.341384 22 C 1.715218 6.012924 10.130341 5.046727 5.833805 23 C 7.481080 3.588160 1.340464 4.991878 4.852122 24 C 3.980968 7.643072 11.097082 5.128713 6.702762 25 C 7.009256 5.000031 6.173363 4.079741 2.086801 26 C 4.698244 8.733442 12.402019 6.498182 7.844985 27 C 4.972982 8.059244 11.025353 4.852684 6.795145 28 C 6.073532 10.008650 13.503764 7.428571 8.890116 29 C 6.290369 9.424199 12.245814 6.035273 7.975761 30 C 6.755828 10.317443 13.431765 7.228525 8.947082 31 C 8.189494 11.716386 14.696829 8.467699 10.209096 32 H 2.789253 2.387623 6.069604 3.304502 4.041603 33 H 3.266081 3.868805 7.410727 2.536898 2.078902 34 H 3.218247 2.282876 6.428943 3.350313 2.061191 35 H 4.400728 4.967919 6.900664 2.509852 5.192262 36 H 4.818381 3.950834 5.428176 3.122452 5.134175 37 H 3.891535 4.674740 7.063040 3.837429 5.915724 38 H 5.159553 4.537274 6.319371 0.973350 2.547308 39 H 6.419170 4.489492 4.494618 2.348395 3.908854 40 H 6.954857 2.580166 2.608440 5.832431 4.986908 41 H 8.326433 5.190380 2.590350 4.773607 5.423002 42 H 5.678541 2.971346 5.834179 4.872727 2.128558 43 H 2.451322 6.819950 11.090695 6.078822 6.631660 44 H 7.964987 5.999092 6.591420 4.682897 3.127575 45 H 4.423836 8.706720 12.639704 6.987898 8.074150 46 H 4.905134 7.435425 10.099007 3.924620 6.123403 47 H 6.774301 10.870420 14.500230 8.468477 9.802927 48 H 7.116545 9.901827 12.364766 6.203295 8.291441 6 7 8 9 10 6 N 0.000000 7 N 5.225873 0.000000 8 N 7.050944 2.253730 0.000000 9 N 7.614984 10.962666 13.054536 0.000000 10 C 3.213157 2.969864 4.412012 10.375832 0.000000 11 C 2.488391 4.469010 5.834495 10.047300 1.555552 12 C 3.592364 2.427823 3.601622 10.462379 1.547728 13 C 4.647825 3.293959 4.151126 11.798478 1.531824 14 C 2.992656 5.403286 6.895975 10.063506 2.546876 15 C 1.296412 4.946100 6.476976 8.869557 2.534520 16 C 5.515012 4.082944 4.244001 12.912428 2.561572 17 C 5.450020 3.618403 4.524903 12.160293 2.551368 18 C 1.380676 6.099510 7.854533 6.862603 4.405370 19 C 6.840353 4.972951 4.703211 14.202086 3.854631 20 C 6.787288 4.587301 4.959323 13.510440 3.842506 21 C 6.102739 2.198894 1.322927 12.521053 3.526213 22 C 2.315837 6.493856 7.949679 7.761665 4.760348 23 C 7.360945 5.157696 5.022006 14.446156 4.320736 24 C 2.460718 6.876599 8.793689 5.387720 5.527516 25 C 6.533275 1.321987 1.355548 12.115351 4.072726 26 C 3.739937 8.074360 9.904317 4.831552 6.815869 27 C 2.842284 6.701485 8.799383 4.832192 5.590224 28 C 4.878188 8.967276 10.885863 3.509130 7.921981 29 C 4.226582 7.749196 9.887674 3.508719 6.891354 30 C 5.071182 8.820886 10.877320 2.595980 7.953427 31 C 6.475105 9.980662 12.062862 1.158064 9.283654 32 H 3.328745 4.933554 5.913556 10.941458 2.140780 33 H 3.036733 2.721246 4.204773 9.492191 2.159783 34 H 3.998549 3.302576 3.914422 11.070219 2.200620 35 H 2.752498 5.337569 7.093781 9.273293 2.810084 36 H 4.032743 5.492417 6.787080 11.026178 2.769336 37 H 3.215051 6.409240 7.848720 10.085241 3.494375 38 H 3.798854 2.054858 4.152345 9.743708 1.936767 39 H 5.212550 3.575177 4.906275 11.446213 2.725263 40 H 7.583431 5.776971 5.185631 15.052833 4.715123 41 H 7.523160 5.201517 5.603507 13.908916 4.717988 42 H 6.402547 3.226334 2.155261 13.076918 3.916721 43 H 3.358764 7.324516 8.677434 7.724786 5.770806 44 H 7.266231 2.101917 2.151048 12.364406 4.910842 45 H 4.092567 8.464797 10.136896 5.635981 7.100513 46 H 2.470135 5.936616 8.096336 5.651318 4.807438 47 H 5.842890 9.923978 11.780436 3.489070 8.902916 48 H 4.861857 7.898064 10.099371 3.487736 7.226012 11 12 13 14 15 11 C 0.000000 12 C 2.543218 0.000000 13 C 2.521301 2.530109 0.000000 14 C 1.530760 3.902337 3.059522 0.000000 15 C 1.507560 2.889843 3.861827 2.489958 0.000000 16 C 3.167085 3.065024 1.393661 3.839922 4.494279 17 C 3.548889 3.660681 1.395495 3.583530 4.888894 18 C 3.671031 4.426046 5.880669 4.269969 2.216375 19 C 4.441251 4.372684 2.449622 4.853336 5.829658 20 C 4.723394 4.816137 2.436818 4.643008 6.145138 21 C 4.797962 2.527898 3.431239 6.002887 5.394385 22 C 3.914093 4.506846 6.162542 4.777028 2.434704 23 C 5.056933 5.074041 2.788912 5.161400 6.512905 24 C 4.940221 5.573944 7.020009 5.312590 3.585403 25 C 5.598256 3.473946 4.010405 6.516043 6.180357 26 C 6.159377 6.719118 8.317384 6.569568 4.720264 27 C 5.225675 5.826513 7.025382 5.365136 4.128030 28 C 7.354589 7.858914 9.422853 7.643913 5.971500 29 C 6.589081 7.108326 8.299667 6.632230 5.513670 30 C 7.537821 8.027482 9.414131 7.669849 6.301562 31 C 8.921742 9.365515 10.722731 8.981867 7.721682 32 H 1.094982 2.806175 2.643838 2.158786 2.117140 33 H 2.859314 1.092719 3.455257 4.190194 2.642757 34 H 2.721733 1.089870 2.897506 4.203612 3.034222 35 H 2.160694 4.172798 3.509406 1.090494 2.738303 36 H 2.170084 4.239827 2.690730 1.092343 3.443631 37 H 2.162210 4.697338 4.009988 1.092015 2.722321 38 H 3.227619 2.450274 2.685500 3.766770 3.750394 39 H 3.735658 3.917095 2.133652 3.578341 4.908650 40 H 5.159249 5.044452 3.426079 5.644769 6.480116 41 H 5.604427 5.735437 3.423563 5.339632 6.999259 42 H 4.942161 2.860752 3.752367 6.229814 5.529357 43 H 4.948823 5.364544 7.159260 5.825707 3.494257 44 H 6.457689 4.457046 4.797594 7.243228 7.037844 45 H 6.334158 6.888854 8.583800 6.863601 4.839089 46 H 4.581574 5.217784 6.174404 4.623697 3.728507 47 H 8.291674 8.766741 10.410581 8.612636 6.866392 48 H 7.060891 7.545647 8.551016 6.972874 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634775 6.767561 0.000000 19 C 1.383907 2.789598 7.992093 0.000000 20 C 2.756229 1.392130 8.107009 2.428115 0.000000 21 C 3.402646 4.184926 6.871044 4.129610 4.804705 22 C 6.652753 7.247260 1.368387 8.008418 8.521722 23 C 2.362364 2.386021 8.617317 1.386672 1.385383 24 C 7.911402 7.745879 1.475046 9.258589 9.117033 25 C 4.534742 4.152884 7.385241 5.131163 4.785237 26 C 9.126258 9.106664 2.508023 10.487699 10.473749 27 C 8.100016 7.516500 2.484481 9.396014 8.888736 28 C 10.322343 10.101155 3.778898 11.675164 11.479565 29 C 9.423552 8.688074 3.763899 10.701177 10.047579 30 C 10.454793 9.913681 4.266649 11.771448 11.286298 31 C 11.808804 11.139393 5.704548 13.109992 12.500613 32 H 2.766070 3.847348 4.314957 3.986227 4.812337 33 H 4.123163 4.470970 3.660999 5.449162 5.722551 34 H 2.941937 4.209918 4.682366 4.229711 5.209682 35 H 4.550446 3.773953 4.072070 5.566415 4.932715 36 H 3.379830 2.959401 5.335500 4.154882 3.803470 37 H 4.573627 4.590048 4.289803 5.531363 5.540828 38 H 3.962449 2.850663 4.918433 5.012220 4.164720 39 H 3.355144 1.083636 6.547204 3.873198 2.148269 40 H 2.153577 3.872235 8.656945 1.082684 3.413447 41 H 3.839271 2.167378 8.869559 3.400619 1.083205 42 H 3.336228 4.693552 7.096355 3.998120 5.204797 43 H 7.568378 8.282364 2.213757 8.915559 9.545271 44 H 5.408965 4.672117 8.125674 5.877818 5.187712 45 H 9.249593 9.498260 2.735426 10.614444 10.840276 46 H 7.331518 6.551557 2.673655 8.582550 7.912754 47 H 11.258265 11.134494 4.655108 12.620048 12.511609 48 H 9.762789 8.772010 4.633949 10.984692 10.096547 21 22 23 24 25 21 C 0.000000 22 C 6.838764 0.000000 23 C 4.756464 8.826549 0.000000 24 C 7.935929 2.536606 9.768553 0.000000 25 C 2.091641 7.702867 5.217603 8.163984 0.000000 26 C 9.019595 3.022337 11.072348 1.401398 9.329255 27 C 8.102178 3.766833 9.714430 1.400883 7.982230 28 C 10.096187 4.404153 12.175172 2.421992 10.203738 29 C 9.283166 4.948126 10.949274 2.422092 8.983914 30 C 10.214330 5.202874 12.118765 2.791740 10.045968 31 C 11.476798 6.616592 13.395772 4.229655 11.165094 32 H 4.769664 4.230352 4.839211 5.697247 5.924821 33 H 3.245547 3.817815 6.101952 4.694143 3.888760 34 H 2.642636 4.446203 5.187804 5.973775 4.134746 35 H 6.321498 4.870489 5.692985 4.864241 6.511060 36 H 5.984297 5.798386 4.301792 6.375714 6.461958 37 H 6.875055 4.677484 5.930376 5.330669 7.535844 38 H 3.770744 5.622584 5.056347 5.623930 3.250724 39 H 4.679982 7.217284 3.372181 7.354285 4.237101 40 H 4.581995 8.525213 2.163095 9.987334 5.830071 41 H 5.641295 9.388977 2.141594 9.781065 5.299156 42 H 1.081186 6.863182 4.882358 8.275276 3.152559 43 H 7.558625 1.079931 9.797245 2.941659 8.489002 44 H 3.136003 8.552049 5.751033 8.775858 1.080514 45 H 9.163811 2.726648 11.317421 2.162043 9.695358 46 H 7.457058 4.031383 8.803736 2.146765 7.220740 47 H 10.970454 5.067830 13.169758 3.406303 11.140335 48 H 9.612562 5.890391 11.101038 3.406751 9.088400 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805413 6.152855 8.075670 7.531882 8.391886 33 H 5.793938 4.974009 6.893681 6.218411 7.075058 34 H 7.004437 6.441771 8.236995 7.763116 8.570160 35 H 6.184702 4.663354 7.125248 5.846768 6.979262 36 H 7.651419 6.350117 8.709238 7.585762 8.679482 37 H 6.461357 5.534607 7.555047 6.775392 7.690686 38 H 6.962721 5.268636 7.825776 6.358749 7.562025 39 H 8.745076 6.945783 9.631638 8.025430 9.311120 40 H 11.158236 10.231457 12.394063 11.563456 12.578615 41 H 11.162337 9.422310 12.094428 10.502091 11.793546 42 H 9.289188 8.602815 10.445361 9.838465 10.693769 43 H 2.915830 4.304331 4.246503 5.302458 5.276728 44 H 9.947861 8.450120 10.721546 9.342887 10.443864 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400756 3.328662 0.000000 34 H 9.948892 2.561726 1.782501 0.000000 35 H 8.227841 3.061641 4.270735 4.700120 0.000000 36 H 9.964104 2.502125 4.748379 4.521425 1.777446 37 H 9.003286 2.487970 4.909413 4.831384 1.774742 38 H 8.742590 4.038740 2.568727 3.507332 3.451256 39 H 10.468114 4.301934 4.513877 4.670645 3.444753 40 H 13.943653 4.520841 6.127500 4.696107 6.452405 41 H 12.943727 5.786620 6.577098 6.217066 5.484005 42 H 12.002914 4.678415 3.636179 2.534509 6.707357 43 H 6.618757 5.166373 4.632635 5.208041 5.933090 44 H 11.474908 6.864970 4.778422 5.186549 7.124954 45 H 4.587305 6.825599 5.997866 7.008131 6.640108 46 H 4.600528 5.593205 4.470870 5.942136 3.822992 47 H 2.674482 8.950906 7.788097 9.076868 8.139960 48 H 2.673190 8.068388 6.704323 8.303105 6.075105 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964514 4.801578 0.000000 39 H 3.097180 4.633666 2.389004 0.000000 40 H 4.973741 6.199909 5.988062 4.955817 0.000000 41 H 4.461132 6.230680 4.723854 2.501635 4.297755 42 H 6.204854 6.991399 4.582119 5.345956 4.213289 43 H 6.842571 5.654555 6.600946 8.272243 9.366248 44 H 7.148844 8.296952 3.767704 4.597818 6.605402 45 H 7.951038 6.661120 7.482493 9.248838 11.197172 46 H 5.534231 4.945410 4.347668 5.924022 9.469614 47 H 9.689442 8.460541 8.859911 10.691191 13.301828 48 H 7.841356 7.199125 6.451493 8.004106 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127570 0.000000 43 H 10.431393 7.514534 0.000000 44 H 5.501842 4.169017 9.341498 0.000000 45 H 11.600513 9.311684 2.266640 10.393271 0.000000 46 H 8.400505 8.025015 4.774354 7.656988 4.295509 47 H 13.147528 11.272840 4.702304 11.668655 2.461120 48 H 10.446449 10.258318 6.322357 9.332912 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off 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 0.0617291 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905947699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001119 -0.000003202 -0.000001894 2 9 0.000000577 -0.000002401 -0.000000108 3 9 -0.000000329 0.000001287 0.000000712 4 8 -0.000000416 0.000001368 0.000000715 5 7 0.000000355 -0.000001342 0.000003597 6 7 -0.000000234 -0.000000261 -0.000001820 7 7 -0.000000197 0.000000406 0.000004415 8 7 -0.000000141 -0.000001322 0.000005325 9 7 -0.000000663 0.000002669 -0.000001141 10 6 -0.000000240 0.000000078 0.000000195 11 6 0.000000275 -0.000000591 -0.000001614 12 6 0.000000053 -0.000001453 0.000001447 13 6 0.000000010 0.000000304 0.000000480 14 6 -0.000000022 0.000001143 -0.000002671 15 6 0.000000567 -0.000000981 -0.000001766 16 6 0.000000083 -0.000000834 -0.000000070 17 6 -0.000000303 0.000001905 0.000000875 18 6 0.000000103 -0.000001232 -0.000001665 19 6 0.000000283 -0.000000614 0.000000429 20 6 -0.000000525 0.000002277 0.000000785 21 6 0.000000044 -0.000001880 0.000003475 22 6 0.000000538 -0.000002756 -0.000001678 23 6 -0.000000337 0.000000938 0.000000697 24 6 0.000000341 -0.000000271 -0.000001666 25 6 -0.000000644 0.000000218 0.000005082 26 6 0.000000560 -0.000001144 -0.000001952 27 6 -0.000000197 0.000001367 -0.000001239 28 6 0.000000201 -0.000000414 -0.000001924 29 6 -0.000000464 0.000002185 -0.000001165 30 6 -0.000000363 0.000001184 -0.000001243 31 6 -0.000000001 0.000002233 -0.000001488 32 1 0.000000435 -0.000001452 -0.000001895 33 1 0.000000259 -0.000001465 0.000001544 34 1 0.000000553 -0.000002498 0.000001048 35 1 -0.000000317 0.000001959 -0.000002369 36 1 -0.000000157 0.000001483 -0.000002670 37 1 0.000000098 0.000000634 -0.000004008 38 1 -0.000000422 0.000001515 0.000001877 39 1 -0.000000716 0.000002938 0.000000824 40 1 0.000000305 -0.000001595 0.000000086 41 1 -0.000000824 0.000003494 0.000001008 42 1 0.000000566 -0.000003133 0.000003411 43 1 0.000000874 -0.000003759 -0.000002081 44 1 -0.000000600 0.000001052 0.000006262 45 1 0.000000660 -0.000002351 -0.000002505 46 1 -0.000000402 0.000001943 -0.000000793 47 1 0.000000325 -0.000000971 -0.000002288 48 1 -0.000000671 0.000003341 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000099 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= 2.73D-12 DEPred=-4.80D-11 R=-5.69D-02 Trust test=-5.69D-02 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.55322810D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47260 0.52740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29657 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 -0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 0.00000 1.91130 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90088 -0.00000 0.00001 -0.00000 0.00001 -2.90087 D6 -0.82201 0.00000 0.00001 -0.00000 0.00001 -0.82200 D7 1.29998 -0.00000 0.00001 -0.00000 0.00001 1.29999 D8 3.02900 -0.00000 -0.00002 -0.00000 -0.00002 3.02899 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01974 -0.00000 -0.00002 0.00000 -0.00001 -1.01975 D11 1.05773 -0.00000 -0.00002 0.00000 -0.00002 1.05771 D12 3.12699 -0.00000 -0.00002 0.00000 -0.00002 3.12697 D13 1.96675 -0.00000 -0.00004 -0.00000 -0.00004 1.96672 D14 -2.23897 -0.00000 -0.00004 -0.00000 -0.00004 -2.23900 D15 -0.16971 -0.00000 -0.00004 -0.00000 -0.00004 -0.16974 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01913 0.00000 0.00002 0.00000 0.00002 -3.01911 D19 0.12973 0.00000 0.00002 0.00000 0.00002 0.12975 D20 -0.00440 0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D22 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13236 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92970 -0.00000 -0.00001 0.00000 -0.00001 -0.92971 D31 1.22384 -0.00000 -0.00001 0.00000 -0.00001 1.22383 D32 -3.00987 0.00000 -0.00001 0.00000 -0.00001 -3.00988 D33 -2.99579 -0.00000 -0.00001 0.00000 -0.00001 -2.99580 D34 -0.84225 -0.00000 -0.00001 0.00000 -0.00001 -0.84226 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00001 1.20722 D36 1.16424 -0.00000 -0.00001 0.00000 -0.00001 1.16423 D37 -2.96540 -0.00000 -0.00001 0.00000 -0.00001 -2.96541 D38 -0.91593 0.00000 -0.00001 0.00000 -0.00001 -0.91594 D39 1.29037 0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 -0.00000 0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09975 -0.00000 -0.00001 0.00000 -0.00001 0.09974 D50 1.18183 0.00000 -0.00000 0.00000 -0.00000 1.18183 D51 -1.95862 0.00000 -0.00001 0.00000 -0.00001 -1.95863 D52 -0.93699 -0.00000 -0.00001 0.00000 -0.00000 -0.93700 D53 2.20574 -0.00000 -0.00001 0.00000 -0.00001 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 -0.00000 0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 -0.00000 0.00000 -0.00000 -1.28325 D65 -2.25644 0.00000 -0.00000 0.00000 -0.00000 -2.25644 D66 0.88160 -0.00000 -0.00000 0.00000 -0.00000 0.88160 D67 -0.17299 -0.00000 -0.00000 0.00000 -0.00000 -0.17299 D68 2.96505 -0.00000 -0.00000 0.00000 -0.00000 2.96505 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 0.00000 -0.00001 -0.00000 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00001 -0.00000 -0.00001 0.18416 D91 0.19220 -0.00000 -0.00001 -0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 0.00000 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.196441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758476 -1.549792 2.613150 2 9 0 -3.555803 -0.925762 1.739888 3 9 0 -6.938360 -0.987062 -1.492541 4 8 0 -0.783355 0.307702 -1.220981 5 7 0 -2.204875 2.004742 0.785050 6 7 0 1.569470 -1.036510 0.238544 7 7 0 -1.995507 2.742849 -0.324617 8 7 0 -3.831035 3.466090 0.764904 9 7 0 8.697600 0.778819 -1.731821 10 6 0 -1.506804 -0.179107 -0.116121 11 6 0 -0.867427 -1.537323 0.291540 12 6 0 -1.388662 0.834266 1.047743 13 6 0 -2.976218 -0.397399 -0.489826 14 6 0 -0.783730 -2.490954 -0.902952 15 6 0 0.499030 -1.348842 0.899823 16 6 0 -3.934696 -0.765120 0.452719 17 6 0 -3.419998 -0.236723 -1.803085 18 6 0 2.669529 -0.932288 1.066358 19 6 0 -5.270007 -0.969407 0.152036 20 6 0 -4.751639 -0.432643 -2.158575 21 6 0 -3.307911 2.438383 1.413205 22 6 0 2.416818 -1.173183 2.389457 23 6 0 -5.651483 -0.795726 -1.169769 24 6 0 3.974360 -0.574139 0.479069 25 6 0 -2.994490 3.608085 -0.292234 26 6 0 5.158466 -0.666102 1.222944 27 6 0 4.034976 -0.132611 -0.849032 28 6 0 6.375827 -0.316983 0.660371 29 6 0 5.247860 0.217519 -1.423037 30 6 0 6.421630 0.126978 -0.666843 31 6 0 7.682347 0.488026 -1.256623 32 1 0 -1.519065 -1.968856 1.058439 33 1 0 -0.344489 1.144783 1.133280 34 1 0 -1.720142 0.407367 1.994155 35 1 0 -0.125941 -2.073314 -1.665886 36 1 0 -1.773980 -2.651239 -1.335303 37 1 0 -0.383430 -3.454996 -0.582206 38 1 0 -1.027231 1.242315 -1.341126 39 1 0 -2.694805 0.040864 -2.558933 40 1 0 -5.980316 -1.250610 0.919233 41 1 0 -5.092966 -0.308932 -3.179126 42 1 0 -3.676094 1.985256 2.323195 43 1 0 3.096197 -1.142929 3.228373 44 1 0 -3.115923 4.364874 -1.053834 45 1 0 5.135623 -1.024040 2.246408 46 1 0 3.118265 -0.065526 -1.422776 47 1 0 7.289897 -0.391357 1.238477 48 1 0 5.291612 0.561370 -2.450337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445785 0.000000 3 F 8.741547 4.679107 0.000000 4 O 4.530793 4.239651 6.295574 0.000000 5 N 4.975752 3.365200 6.045179 2.987444 0.000000 6 N 2.561234 5.341790 8.682297 3.077809 4.877864 7 N 5.885717 4.489477 6.301435 2.864039 1.349073 8 N 7.045474 4.507184 5.880655 4.817417 2.186399 9 N 9.345099 12.849289 15.737180 9.506388 11.256176 10 C 3.802524 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114336 6.351532 2.387238 3.818186 12 C 3.569935 2.876328 6.369413 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826757 14 C 3.953120 4.137489 6.363079 2.816668 5.008022 15 C 1.744472 4.162496 7.821065 2.981016 4.309385 16 C 5.225805 1.351358 3.585428 3.726013 3.282508 17 C 6.219881 3.611907 3.610861 2.754474 3.633060 18 C 2.534955 6.261665 9.942962 4.323414 5.697815 19 C 6.537319 2.337022 2.342722 4.862739 4.317557 20 C 7.374195 4.107457 2.352176 4.144209 4.592578 21 C 5.820731 3.389047 5.775568 4.225177 1.341384 22 C 1.715217 6.012933 10.130346 5.046721 5.833813 23 C 7.481088 3.588160 1.340464 4.991878 4.852118 24 C 3.980968 7.643079 11.097081 5.128710 6.702775 25 C 7.009258 5.000036 6.173349 4.079733 2.086802 26 C 4.698244 8.733450 12.402019 6.498177 7.844996 27 C 4.972982 8.059251 11.025348 4.852684 6.795163 28 C 6.073532 10.008658 13.503763 7.428566 8.890129 29 C 6.290370 9.424206 12.245808 6.035272 7.975780 30 C 6.755828 10.317450 13.431760 7.228522 8.947099 31 C 8.189494 11.716394 14.696823 8.467697 10.209114 32 H 2.789254 2.387618 6.069611 3.304503 4.041603 33 H 3.266080 3.868807 7.410724 2.536898 2.078902 34 H 3.218256 2.282879 6.428941 3.350314 2.061191 35 H 4.400729 4.967909 6.900655 2.509854 5.192262 36 H 4.818382 3.950818 5.428170 3.122457 5.134172 37 H 3.891536 4.674729 7.063039 3.837430 5.915724 38 H 5.159545 4.537277 6.319375 0.973350 2.547306 39 H 6.419172 4.489492 4.494617 2.348395 3.908845 40 H 6.954868 2.580167 2.608440 5.832431 4.986910 41 H 8.326438 5.190380 2.590350 4.773606 5.422992 42 H 5.678561 2.971320 5.834115 4.872711 2.128557 43 H 2.451321 6.819960 11.090702 6.078816 6.631668 44 H 7.964987 5.999100 6.591412 4.682890 3.127575 45 H 4.423836 8.706728 12.639706 6.987892 8.074157 46 H 4.905135 7.435431 10.099000 3.924622 6.123424 47 H 6.774301 10.870429 14.500229 8.468472 9.802938 48 H 7.116546 9.901833 12.364758 6.203297 8.291464 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050952 2.253730 0.000000 9 N 7.614985 10.962672 13.054568 0.000000 10 C 3.213159 2.969870 4.411997 10.375836 0.000000 11 C 2.488391 4.469015 5.834484 10.047300 1.555552 12 C 3.592374 2.427823 3.601622 10.462396 1.547728 13 C 4.647824 3.293971 4.151097 11.798478 1.531824 14 C 2.992653 5.403292 6.895955 10.063501 2.546876 15 C 1.296412 4.946100 6.476978 8.869557 2.534520 16 C 5.515013 4.082959 4.243978 12.912431 2.561572 17 C 5.450018 3.618410 4.524859 12.160287 2.551367 18 C 1.380677 6.099509 7.854549 6.862604 4.405371 19 C 6.840353 4.972966 4.703178 14.202086 3.854631 20 C 6.787286 4.587310 4.959270 13.510432 3.842506 21 C 6.102750 2.198893 1.322927 12.521088 3.526199 22 C 2.315838 6.493853 7.949698 7.761666 4.760349 23 C 7.360944 5.157708 5.021959 14.446151 4.320736 24 C 2.460718 6.876600 8.793710 5.387720 5.527518 25 C 6.533278 1.321987 1.355548 12.115367 4.072720 26 C 3.739939 8.074356 9.904340 4.831552 6.815870 27 C 2.842284 6.701493 8.799407 4.832192 5.590228 28 C 4.878188 8.967274 10.885890 3.509130 7.921983 29 C 4.226582 7.749205 9.887701 3.508719 6.891359 30 C 5.071182 8.820890 10.877348 2.595980 7.953430 31 C 6.475106 9.980667 12.062893 1.158064 9.283658 32 H 3.328745 4.933559 5.913545 10.941458 2.140781 33 H 3.036746 2.721239 4.204780 9.492212 2.159783 34 H 3.998562 3.302576 3.914424 11.070240 2.200621 35 H 2.752496 5.337574 7.093762 9.273289 2.810084 36 H 4.032741 5.492426 6.787052 11.026174 2.769336 37 H 3.215047 6.409246 7.848702 10.085232 3.494375 38 H 3.798849 2.054861 4.152332 9.743706 1.936767 39 H 5.212548 3.575179 4.906230 11.446204 2.725264 40 H 7.583432 5.776987 5.185604 15.052836 4.715123 41 H 7.523157 5.201523 5.603449 13.908904 4.717988 42 H 6.402561 3.226334 2.155260 13.076962 3.916702 43 H 3.358764 7.324511 8.677458 7.724788 5.770807 44 H 7.266230 2.101917 2.151048 12.364416 4.910838 45 H 4.092569 8.464789 10.136917 5.635981 7.100514 46 H 2.470134 5.936631 8.096359 5.651319 4.807443 47 H 5.842891 9.923974 11.780463 3.489069 8.902918 48 H 4.861856 7.898078 10.099399 3.487736 7.226018 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059518 0.000000 15 C 1.507560 2.889848 3.861828 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839914 4.494281 17 C 3.548892 3.660678 1.395495 3.583532 4.888895 18 C 3.671031 4.426057 5.880670 4.269967 2.216375 19 C 4.441251 4.372684 2.449622 4.853328 5.829661 20 C 4.723398 4.816134 2.436818 4.643009 6.145139 21 C 4.797951 2.527898 3.431210 6.002869 5.394389 22 C 3.914093 4.506854 6.162545 4.777027 2.434704 23 C 5.056935 5.074039 2.788912 5.161396 6.512907 24 C 4.940221 5.573957 7.020009 5.312587 3.585403 25 C 5.598252 3.473945 4.010396 6.516035 6.180357 26 C 6.159377 6.719129 8.317384 6.569568 4.720264 27 C 5.225675 5.826531 7.025382 5.365130 4.128030 28 C 7.354590 7.858926 9.422853 7.643911 5.971500 29 C 6.589080 7.108344 8.299667 6.632224 5.513670 30 C 7.537821 8.027498 9.414130 7.669845 6.301562 31 C 8.921741 9.365532 10.722731 8.981863 7.721683 32 H 1.094982 2.806174 2.643841 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190197 2.642762 34 H 2.721736 1.089870 2.897506 4.203613 3.034231 35 H 2.160695 4.172801 3.509400 1.090494 2.738303 36 H 2.170084 4.239826 2.690726 1.092343 3.443631 37 H 2.162210 4.697339 4.009986 1.092015 2.722320 38 H 3.227619 2.450272 2.685503 3.766774 3.750389 39 H 3.735663 3.917092 2.133652 3.578349 4.908651 40 H 5.159248 5.044453 3.426079 5.644760 6.480119 41 H 5.604431 5.735433 3.423563 5.339635 6.999261 42 H 4.942146 2.860752 3.752327 6.229788 5.529363 43 H 4.948823 5.364551 7.159263 5.825706 3.494256 44 H 6.457686 4.457045 4.797589 7.243222 7.037842 45 H 6.334160 6.888861 8.583800 6.863603 4.839090 46 H 4.581572 5.217805 6.174404 4.623687 3.728506 47 H 8.291674 8.766751 10.410581 8.612635 6.866393 48 H 7.060890 7.545668 8.551015 6.972866 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634779 6.767559 0.000000 19 C 1.383907 2.789598 7.992096 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402620 4.184886 6.871064 4.129576 4.804659 22 C 6.652759 7.247261 1.368387 8.008425 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911405 7.745876 1.475047 9.258591 9.117030 25 C 4.534740 4.152864 7.385247 5.131159 4.785215 26 C 9.126262 9.106660 2.508024 10.487702 10.473746 27 C 8.100019 7.516495 2.484482 9.396014 8.888730 28 C 10.322346 10.101150 3.778898 11.675166 11.479561 29 C 9.423554 8.688068 3.763899 10.701176 10.047572 30 C 10.454795 9.913675 4.266649 11.771448 11.286291 31 C 11.808806 11.139387 5.704549 13.109992 12.500606 32 H 2.766071 3.847356 4.314957 3.986230 4.812345 33 H 4.123164 4.470967 3.661011 5.449162 5.722547 34 H 2.941939 4.209916 4.682381 4.229711 5.209679 35 H 4.550437 3.773950 4.072069 5.566405 4.932710 36 H 3.379817 2.959406 5.335498 4.154870 3.803472 37 H 4.573620 4.590051 4.289799 5.531356 5.540831 38 H 3.962453 2.850665 4.918426 5.012225 4.164723 39 H 3.355144 1.083636 6.547201 3.873198 2.148269 40 H 2.153577 3.872235 8.656950 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336184 4.693502 7.096382 3.998066 5.204738 43 H 7.568385 8.282365 2.213758 8.915567 9.545273 44 H 5.408968 4.672101 8.125675 5.877819 5.187696 45 H 9.249598 9.498258 2.735426 10.614449 10.840276 46 H 7.331519 6.551551 2.673655 8.582549 7.912747 47 H 11.258269 11.134490 4.655109 12.620052 12.511605 48 H 9.762790 8.772003 4.633949 10.984690 10.096537 21 22 23 24 25 21 C 0.000000 22 C 6.838786 0.000000 23 C 4.756421 8.826554 0.000000 24 C 7.935954 2.536607 9.768553 0.000000 25 C 2.091641 7.702873 5.217589 8.163992 0.000000 26 C 9.019622 3.022337 11.072348 1.401398 9.329262 27 C 8.102205 3.766834 9.714427 1.400883 7.982244 28 C 10.096216 4.404154 12.175171 2.421992 10.203747 29 C 9.283196 4.948127 10.949269 2.422092 8.983929 30 C 10.214360 5.202875 12.118761 2.791740 10.045982 31 C 11.476831 6.616593 13.395767 4.229656 11.165109 32 H 4.769652 4.230352 4.839218 5.697247 5.924818 33 H 3.245556 3.817821 6.101950 4.694160 3.888760 34 H 2.642638 4.446216 5.187803 5.973792 4.134747 35 H 6.321482 4.870489 5.692976 4.864239 6.511051 36 H 5.984270 5.798386 4.301786 6.375711 6.461949 37 H 6.875040 4.677483 5.930374 5.330663 7.535837 38 H 3.770733 5.622575 5.056351 5.623924 3.250716 39 H 4.679944 7.217282 3.372181 7.354280 4.237075 40 H 4.581967 8.525222 2.163095 9.987338 5.830071 41 H 5.641247 9.388978 2.141594 9.781059 5.299130 42 H 1.081186 6.863214 4.882297 8.275309 3.152559 43 H 7.558653 1.079931 9.797251 2.941660 8.489009 44 H 3.136003 8.552050 5.751026 8.775862 1.080514 45 H 9.163835 2.726648 11.317423 2.162043 9.695361 46 H 7.457083 4.031384 8.803732 2.146765 7.220756 47 H 10.970483 5.067831 13.169757 3.406303 11.140343 48 H 9.612593 5.890393 11.101031 3.406751 9.088419 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152854 8.075671 7.531881 8.391886 33 H 5.793950 4.974033 6.893696 6.218435 7.075078 34 H 7.004452 6.441791 8.237012 7.763137 8.570179 35 H 6.184702 4.663347 7.125247 5.846762 6.979259 36 H 7.651419 6.350111 8.709237 7.585756 8.679478 37 H 6.461356 5.534596 7.555043 6.775381 7.690679 38 H 6.962712 5.268635 7.825769 6.358748 7.562020 39 H 8.745071 6.945776 9.631632 8.025421 9.311111 40 H 11.158242 10.231459 12.394068 11.563458 12.578618 41 H 11.162332 9.422301 12.094420 10.502080 11.793536 42 H 9.289225 8.602848 10.445401 9.838501 10.693809 43 H 2.915830 4.304333 4.246504 5.302460 5.276730 44 H 9.947862 8.450128 10.721548 9.342897 10.443871 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400777 3.328660 0.000000 34 H 9.948912 2.561725 1.782501 0.000000 35 H 8.227838 3.061641 4.270741 4.700123 0.000000 36 H 9.964100 2.502125 4.748381 4.521423 1.777446 37 H 9.003278 2.487970 4.909417 4.831386 1.774742 38 H 8.742587 4.038741 2.568722 3.507330 3.451258 39 H 10.468106 4.301943 4.513874 4.670643 3.444756 40 H 13.943656 4.520842 6.127501 4.696108 6.452394 41 H 12.943716 5.786629 6.577094 6.217063 5.484002 42 H 12.002957 4.678396 3.636191 2.534512 6.707335 43 H 6.618759 5.166374 4.632641 5.208054 5.933090 44 H 11.474916 6.864968 4.778421 5.186550 7.124946 45 H 4.587305 6.825600 5.997873 7.008143 6.640111 46 H 4.600529 5.593203 4.470898 5.942157 3.822982 47 H 2.674482 8.950907 7.788109 9.076884 8.139961 48 H 2.673191 8.068387 6.704350 8.303127 6.075097 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964521 4.801580 0.000000 39 H 3.097193 4.633675 2.389004 0.000000 40 H 4.973727 6.199900 5.988067 4.955817 0.000000 41 H 4.461139 6.230686 4.723856 2.501634 4.297755 42 H 6.204816 6.991376 4.582106 5.345911 4.213239 43 H 6.842570 5.654553 6.600937 8.272242 9.366259 44 H 7.148838 8.296947 3.767698 4.597796 6.605407 45 H 7.951040 6.661122 7.482482 9.248834 11.197179 46 H 5.534223 4.945396 4.347671 5.924015 9.469615 47 H 9.689442 8.460539 8.859901 10.691184 13.301834 48 H 7.841348 7.199112 6.451496 8.004097 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127509 0.000000 43 H 10.431395 7.514573 0.000000 44 H 5.501820 4.169017 9.341500 0.000000 45 H 11.600510 9.311720 2.266638 10.393268 0.000000 46 H 8.400496 8.025043 4.774356 7.657001 4.295509 47 H 13.147521 11.272882 4.702305 11.668656 2.461120 48 H 10.446435 10.258353 6.322360 9.332926 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909226553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3517. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3517. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2883 1273. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000812 -0.000003120 -0.000002015 2 9 0.000000521 -0.000002405 -0.000000116 3 9 -0.000000342 0.000001270 0.000000714 4 8 -0.000000352 0.000001429 0.000000691 5 7 0.000000003 -0.000001083 0.000003119 6 7 0.000000129 -0.000000161 -0.000001608 7 7 -0.000000435 0.000000048 0.000003974 8 7 -0.000000063 -0.000001146 0.000005455 9 7 -0.000000466 0.000002767 -0.000001236 10 6 -0.000000061 0.000000016 0.000000285 11 6 0.000000189 -0.000000437 -0.000001546 12 6 0.000000176 -0.000001404 0.000001481 13 6 -0.000000137 0.000000335 0.000000396 14 6 -0.000000055 0.000001022 -0.000002734 15 6 0.000000290 -0.000001145 -0.000001629 16 6 0.000000243 -0.000000844 0.000000159 17 6 -0.000000415 0.000001907 0.000000777 18 6 0.000000377 -0.000001125 -0.000001679 19 6 0.000000121 -0.000000601 0.000000343 20 6 -0.000000505 0.000002259 0.000000792 21 6 0.000000308 -0.000002074 0.000003951 22 6 0.000000695 -0.000002784 -0.000001960 23 6 -0.000000271 0.000000991 0.000000603 24 6 0.000000152 -0.000000313 -0.000001626 25 6 -0.000000256 0.000000140 0.000005213 26 6 0.000000433 -0.000001138 -0.000002048 27 6 -0.000000177 0.000001352 -0.000001169 28 6 0.000000218 -0.000000300 -0.000002143 29 6 -0.000000211 0.000002121 -0.000000913 30 6 -0.000000094 0.000001306 -0.000001474 31 6 -0.000000681 0.000001994 -0.000001169 32 1 0.000000434 -0.000001425 -0.000001904 33 1 0.000000206 -0.000001436 0.000001595 34 1 0.000000502 -0.000002576 0.000001043 35 1 -0.000000283 0.000001999 -0.000002395 36 1 -0.000000146 0.000001476 -0.000002667 37 1 0.000000106 0.000000654 -0.000004012 38 1 -0.000000442 0.000001520 0.000001879 39 1 -0.000000685 0.000002889 0.000000856 40 1 0.000000320 -0.000001589 0.000000145 41 1 -0.000000815 0.000003468 0.000001052 42 1 0.000000481 -0.000003091 0.000003497 43 1 0.000000929 -0.000003734 -0.000002102 44 1 -0.000000622 0.000001046 0.000006241 45 1 0.000000657 -0.000002400 -0.000002478 46 1 -0.000000395 0.000001959 -0.000000794 47 1 0.000000319 -0.000001004 -0.000002278 48 1 -0.000000712 0.000003368 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000059 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= -5.68D-11 DEPred=-4.20D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.81115678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91130 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 0.00000 0.00000 -0.00001 -0.00001 -2.90088 D6 -0.82200 -0.00000 0.00000 -0.00001 -0.00001 -0.82201 D7 1.29999 0.00000 0.00000 -0.00001 -0.00001 1.29998 D8 3.02899 0.00000 0.00000 0.00002 0.00002 3.02901 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01975 0.00000 0.00000 0.00002 0.00002 -1.01974 D11 1.05771 0.00000 0.00000 0.00002 0.00002 1.05773 D12 3.12697 0.00000 0.00000 0.00002 0.00002 3.12699 D13 1.96672 0.00000 0.00000 0.00004 0.00004 1.96676 D14 -2.23900 0.00000 0.00000 0.00004 0.00004 -2.23896 D15 -0.16974 0.00000 0.00000 0.00004 0.00004 -0.16970 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 -0.00000 0.00000 -0.00002 -0.00002 -3.01913 D19 0.12975 0.00000 0.00000 -0.00002 -0.00002 0.12972 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 0.00001 0.00001 -0.92970 D31 1.22383 0.00000 0.00000 0.00001 0.00001 1.22384 D32 -3.00988 0.00000 0.00000 0.00001 0.00001 -3.00987 D33 -2.99580 0.00000 0.00000 0.00001 0.00001 -2.99579 D34 -0.84226 0.00000 0.00000 0.00001 0.00001 -0.84225 D35 1.20722 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16423 -0.00000 0.00000 0.00001 0.00001 1.16424 D37 -2.96541 0.00000 0.00000 0.00001 0.00001 -2.96540 D38 -0.91594 -0.00000 0.00000 0.00001 0.00001 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25773 -0.00000 0.00000 -0.00000 -0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18183 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95863 0.00000 0.00000 0.00001 0.00001 -1.95862 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93699 D53 2.20573 0.00000 0.00000 0.00001 0.00001 2.20574 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06342 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12912 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86190 D64 -1.28325 0.00000 0.00000 0.00001 0.00001 -1.28324 D65 -2.25644 0.00000 0.00000 0.00000 0.00000 -2.25644 D66 0.88160 0.00000 0.00000 0.00001 0.00001 0.88161 D67 -0.17299 0.00000 0.00000 0.00001 0.00001 -0.17299 D68 2.96505 0.00000 0.00000 0.00001 0.00001 2.96505 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00772 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.205052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758467 -1.549808 2.613141 2 9 0 -3.555799 -0.925742 1.739891 3 9 0 -6.938371 -0.987066 -1.492521 4 8 0 -0.783361 0.307685 -1.221002 5 7 0 -2.204860 2.004740 0.785034 6 7 0 1.569466 -1.036516 0.238539 7 7 0 -1.995514 2.742831 -0.324647 8 7 0 -3.830986 3.466126 0.764932 9 7 0 8.697593 0.778852 -1.731796 10 6 0 -1.506805 -0.179116 -0.116136 11 6 0 -0.867431 -1.537333 0.291528 12 6 0 -1.388651 0.834261 1.047724 13 6 0 -2.976223 -0.397404 -0.489830 14 6 0 -0.783734 -2.490965 -0.902963 15 6 0 0.499024 -1.348854 0.899814 16 6 0 -3.934698 -0.765111 0.452724 17 6 0 -3.420007 -0.236743 -1.803089 18 6 0 2.669522 -0.932295 1.066356 19 6 0 -5.270011 -0.969397 0.152048 20 6 0 -4.751650 -0.432662 -2.158571 21 6 0 -3.307863 2.438413 1.413225 22 6 0 2.416809 -1.173195 2.389454 23 6 0 -5.651492 -0.795730 -1.169757 24 6 0 3.974353 -0.574138 0.479072 25 6 0 -2.994475 3.608091 -0.292237 26 6 0 5.158459 -0.666109 1.222947 27 6 0 4.034971 -0.132594 -0.849023 28 6 0 6.375820 -0.316981 0.660380 29 6 0 5.247855 0.217543 -1.423023 30 6 0 6.421624 0.126995 -0.666829 31 6 0 7.682340 0.488052 -1.256602 32 1 0 -1.519071 -1.968863 1.058426 33 1 0 -0.344475 1.144772 1.133251 34 1 0 -1.720125 0.407367 1.994140 35 1 0 -0.125940 -2.073328 -1.665894 36 1 0 -1.773982 -2.651247 -1.335317 37 1 0 -0.383438 -3.455009 -0.582214 38 1 0 -1.027240 1.242296 -1.341154 39 1 0 -2.694816 0.040832 -2.558943 40 1 0 -5.980316 -1.250589 0.919252 41 1 0 -5.092982 -0.308963 -3.179123 42 1 0 -3.676024 1.985305 2.323233 43 1 0 3.096186 -1.142942 3.228371 44 1 0 -3.115918 4.364874 -1.053842 45 1 0 5.135615 -1.024061 2.246407 46 1 0 3.118260 -0.065503 -1.422768 47 1 0 7.289890 -0.391362 1.238486 48 1 0 5.291607 0.561407 -2.450319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445775 0.000000 3 F 8.741536 4.679107 0.000000 4 O 4.530802 4.239651 6.295574 0.000000 5 N 4.975750 3.365191 6.045187 2.987446 0.000000 6 N 2.561234 5.341785 8.682298 3.077813 4.877851 7 N 5.885725 4.489458 6.301420 2.864036 1.349073 8 N 7.045463 4.507192 5.880719 4.817437 2.186399 9 N 9.345098 12.849275 15.737189 9.506388 11.256142 10 C 3.802526 2.863680 5.661195 1.407507 2.463456 11 C 2.834358 3.114341 6.351530 2.387238 3.818186 12 C 3.569934 2.876324 6.369417 2.406403 1.450939 13 C 4.990428 2.363622 4.129371 2.416693 2.826761 14 C 3.953118 4.137505 6.363085 2.816664 5.008023 15 C 1.744472 4.162493 7.821061 2.981022 4.309380 16 C 5.225796 1.351358 3.585428 3.726013 3.282506 17 C 6.219877 3.611906 3.610861 2.754475 3.633072 18 C 2.534955 6.261654 9.942961 4.323420 5.697799 19 C 6.537308 2.337022 2.342722 4.862739 4.317558 20 C 7.374188 4.107457 2.352176 4.144209 4.592590 21 C 5.820717 3.389059 5.775626 4.225194 1.341384 22 C 1.715217 6.012920 10.130339 5.046730 5.833803 23 C 7.481078 3.588159 1.340464 4.991878 4.852124 24 C 3.980968 7.643067 11.097082 5.128714 6.702753 25 C 7.009259 5.000027 6.173367 4.079744 2.086801 26 C 4.698244 8.733438 12.402019 6.498184 7.844977 27 C 4.972982 8.059240 11.025354 4.852683 6.795133 28 C 6.073532 10.008645 13.503765 7.428572 8.890107 29 C 6.290369 9.424195 12.245816 6.035272 7.975747 30 C 6.755828 10.317438 13.431767 7.228524 8.947070 31 C 8.189493 11.716380 14.696830 8.467697 10.209082 32 H 2.789252 2.387625 6.069602 3.304502 4.041605 33 H 3.266086 3.868804 7.410727 2.536897 2.078902 34 H 3.218246 2.282876 6.428946 3.350313 2.061190 35 H 4.400726 4.967923 6.900669 2.509852 5.192263 36 H 4.818380 3.950841 5.428179 3.122448 5.134176 37 H 3.891533 4.674744 7.063041 3.837428 5.915725 38 H 5.159558 4.537272 6.319370 0.973350 2.547309 39 H 6.419171 4.489492 4.494618 2.348395 3.908859 40 H 6.954854 2.580167 2.608440 5.832431 4.986908 41 H 8.326432 5.190380 2.590350 4.773607 5.423007 42 H 5.678537 2.971352 5.834199 4.872731 2.128557 43 H 2.451322 6.819945 11.090692 6.078826 6.631658 44 H 7.964991 5.999088 6.591422 4.682899 3.127575 45 H 4.423837 8.706716 12.639703 6.987900 8.074145 46 H 4.905134 7.435421 10.099009 3.924618 6.123390 47 H 6.774301 10.870415 14.500230 8.468479 9.802918 48 H 7.116545 9.901822 12.364769 6.203293 8.291426 6 7 8 9 10 6 N 0.000000 7 N 5.225870 0.000000 8 N 7.050940 2.253729 0.000000 9 N 7.614984 10.962656 13.054516 0.000000 10 C 3.213156 2.969863 4.412016 10.375828 0.000000 11 C 2.488391 4.469010 5.834498 10.047300 1.555552 12 C 3.592358 2.427823 3.601623 10.462367 1.547728 13 C 4.647824 3.293957 4.151134 11.798476 1.531824 14 C 2.992657 5.403284 6.895981 10.063510 2.546876 15 C 1.296412 4.946100 6.476975 8.869557 2.534520 16 C 5.515011 4.082940 4.244007 12.912425 2.561572 17 C 5.450021 3.618402 4.524917 12.160295 2.551367 18 C 1.380676 6.099508 7.854525 6.862603 4.405369 19 C 6.840352 4.972947 4.703220 14.202085 3.854631 20 C 6.787289 4.587300 4.959339 13.510443 3.842506 21 C 6.102733 2.198893 1.322927 12.521034 3.526218 22 C 2.315838 6.493858 7.949674 7.761665 4.760349 23 C 7.360945 5.157693 5.022019 14.446157 4.320736 24 C 2.460718 6.876595 8.793678 5.387719 5.527514 25 C 6.533273 1.321987 1.355548 12.115337 4.072728 26 C 3.739938 8.074357 9.904305 4.831551 6.815868 27 C 2.842285 6.701476 8.799370 4.832191 5.590221 28 C 4.878188 8.967271 10.885849 3.509129 7.921979 29 C 4.226583 7.749187 9.887658 3.508719 6.891351 30 C 5.071182 8.820878 10.877304 2.595980 7.953424 31 C 6.475105 9.980653 12.062844 1.158064 9.283651 32 H 3.328745 4.933553 5.913560 10.941459 2.140780 33 H 3.036724 2.721248 4.204772 9.492175 2.159782 34 H 3.998541 3.302576 3.914422 11.070205 2.200620 35 H 2.752498 5.337568 7.093788 9.273296 2.810085 36 H 4.032744 5.492414 6.787088 11.026181 2.769336 37 H 3.215055 6.409239 7.848725 10.085249 3.494375 38 H 3.798855 2.054858 4.152349 9.743704 1.936766 39 H 5.212551 3.575178 4.906289 11.446215 2.725263 40 H 7.583430 5.776966 5.185637 15.052831 4.715123 41 H 7.523161 5.201517 5.603525 13.908920 4.717988 42 H 6.402539 3.226334 2.155261 13.076896 3.916727 43 H 3.358764 7.324519 8.677428 7.724786 5.770807 44 H 7.266229 2.101917 2.151048 12.364394 4.910843 45 H 4.092567 8.464797 10.136887 5.635981 7.100513 46 H 2.470136 5.936606 8.096324 5.651318 4.807434 47 H 5.842890 9.923975 11.780422 3.489069 8.902915 48 H 4.861857 7.898052 10.099354 3.487736 7.226009 11 12 13 14 15 11 C 0.000000 12 C 2.543218 0.000000 13 C 2.521301 2.530110 0.000000 14 C 1.530760 3.902337 3.059524 0.000000 15 C 1.507560 2.889841 3.861827 2.489958 0.000000 16 C 3.167086 3.065024 1.393661 3.839926 4.494278 17 C 3.548887 3.660682 1.395495 3.583530 4.888894 18 C 3.671031 4.426040 5.880668 4.269970 2.216375 19 C 4.441251 4.372685 2.449622 4.853339 5.829657 20 C 4.723393 4.816138 2.436818 4.643008 6.145137 21 C 4.797965 2.527898 3.431248 6.002893 5.394383 22 C 3.914093 4.506844 6.162542 4.777028 2.434704 23 C 5.056933 5.074043 2.788912 5.161402 6.512904 24 C 4.940222 5.573936 7.020008 5.312592 3.585404 25 C 5.598258 3.473946 4.010408 6.516046 6.180358 26 C 6.159377 6.719112 8.317383 6.569570 4.720264 27 C 5.225676 5.826502 7.025381 5.365141 4.128030 28 C 7.354590 7.858905 9.422852 7.643916 5.971500 29 C 6.589082 7.108314 8.299666 6.632235 5.513670 30 C 7.537822 8.027472 9.414130 7.669853 6.301562 31 C 8.921742 9.365503 10.722730 8.981871 7.721682 32 H 1.094982 2.806177 2.643836 2.158786 2.117139 33 H 2.859313 1.092719 3.455257 4.190191 2.642755 34 H 2.721733 1.089870 2.897507 4.203613 3.034218 35 H 2.160694 4.172797 3.509410 1.090494 2.738302 36 H 2.170084 4.239827 2.690732 1.092343 3.443631 37 H 2.162210 4.697338 4.009989 1.092015 2.722322 38 H 3.227619 2.450275 2.685499 3.766769 3.750397 39 H 3.735656 3.917096 2.133652 3.578338 4.908650 40 H 5.159250 5.044452 3.426079 5.644774 6.480115 41 H 5.604426 5.735439 3.423563 5.339631 6.999259 42 H 4.942165 2.860752 3.752379 6.229822 5.529355 43 H 4.948823 5.364542 7.159259 5.825707 3.494257 44 H 6.457690 4.457046 4.797595 7.243230 7.037845 45 H 6.334158 6.888849 8.583799 6.863602 4.839089 46 H 4.581575 5.217772 6.174403 4.623702 3.728508 47 H 8.291674 8.766733 10.410580 8.612638 6.866392 48 H 7.060891 7.545634 8.551015 6.972880 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634773 6.767561 0.000000 19 C 1.383907 2.789598 7.992091 0.000000 20 C 2.756229 1.392130 8.107009 2.428115 0.000000 21 C 3.402654 4.184939 6.871035 4.129619 4.804719 22 C 6.652751 7.247260 1.368387 8.008415 8.521721 23 C 2.362364 2.386021 8.617316 1.386672 1.385383 24 C 7.911400 7.745880 1.475047 9.258587 9.117034 25 C 4.534742 4.152891 7.385238 5.131164 4.785244 26 C 9.126256 9.106664 2.508024 10.487697 10.473750 27 C 8.100014 7.516501 2.484482 9.396013 8.888738 28 C 10.322340 10.101156 3.778898 11.675162 11.479567 29 C 9.423550 8.688076 3.763899 10.701176 10.047582 30 C 10.454790 9.913682 4.266649 11.771446 11.286300 31 C 11.808801 11.139394 5.704548 13.109990 12.500615 32 H 2.766070 3.847345 4.314957 3.986226 4.812333 33 H 4.123163 4.470971 3.660992 5.449163 5.722551 34 H 2.941939 4.209920 4.682358 4.229713 5.209684 35 H 4.550451 3.773956 4.072071 5.566421 4.932718 36 H 3.379836 2.959399 5.335500 4.154888 3.803469 37 H 4.573629 4.590046 4.289806 5.531365 5.540826 38 H 3.962447 2.850662 4.918435 5.012219 4.164719 39 H 3.355143 1.083636 6.547205 3.873198 2.148269 40 H 2.153577 3.872235 8.656943 1.082684 3.413447 41 H 3.839271 2.167378 8.869560 3.400619 1.083205 42 H 3.336241 4.693567 7.096343 3.998137 5.204816 43 H 7.568375 8.282365 2.213757 8.915555 9.545270 44 H 5.408964 4.672122 8.125673 5.877817 5.187716 45 H 9.249591 9.498261 2.735426 10.614442 10.840277 46 H 7.331516 6.551558 2.673655 8.582550 7.912756 47 H 11.258262 11.134495 4.655108 12.620046 12.511610 48 H 9.762787 8.772011 4.633949 10.984692 10.096550 21 22 23 24 25 21 C 0.000000 22 C 6.838757 0.000000 23 C 4.756477 8.826548 0.000000 24 C 7.935917 2.536606 9.768553 0.000000 25 C 2.091641 7.702867 5.217607 8.163977 0.000000 26 C 9.019583 3.022337 11.072347 1.401398 9.329250 27 C 8.102163 3.766833 9.714431 1.400883 7.982221 28 C 10.096172 4.404153 12.175172 2.421992 10.203729 29 C 9.283150 4.948126 10.949275 2.422092 8.983902 30 C 10.214313 5.202874 12.118765 2.791740 10.045957 31 C 11.476779 6.616592 13.395772 4.229655 11.165081 32 H 4.769669 4.230352 4.839209 5.697247 5.924823 33 H 3.245545 3.817814 6.101953 4.694132 3.888760 34 H 2.642636 4.446197 5.187807 5.973764 4.134746 35 H 6.321504 4.870488 5.692990 4.864242 6.511064 36 H 5.984306 5.798387 4.301794 6.375716 6.461961 37 H 6.875060 4.677485 5.930376 5.330674 7.535846 38 H 3.770748 5.622589 5.056345 5.623930 3.250727 39 H 4.679994 7.217285 3.372181 7.354287 4.237109 40 H 4.582003 8.525210 2.163095 9.987331 5.830071 41 H 5.641310 9.388977 2.141594 9.781067 5.299165 42 H 1.081186 6.863171 4.882377 8.275261 3.152559 43 H 7.558618 1.079931 9.797242 2.941659 8.489002 44 H 3.136003 8.552050 5.751035 8.775854 1.080514 45 H 9.163800 2.726648 11.317420 2.162043 9.695355 46 H 7.457044 4.031383 8.803738 2.146765 7.220729 47 H 10.970439 5.067831 13.169757 3.406303 11.140328 48 H 9.612545 5.890391 11.101040 3.406751 9.088386 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722180 2.455584 2.455115 1.437915 32 H 6.805413 6.152855 8.075671 7.531882 8.391887 33 H 5.793929 4.973994 6.893670 6.218395 7.075044 34 H 7.004427 6.441759 8.236984 7.763103 8.570147 35 H 6.184703 4.663358 7.125250 5.846773 6.979265 36 H 7.651421 6.350120 8.709241 7.585766 8.679485 37 H 6.461362 5.534615 7.555053 6.775401 7.690695 38 H 6.962722 5.268633 7.825777 6.358745 7.562022 39 H 8.745078 6.945785 9.631641 8.025432 9.311122 40 H 11.158233 10.231456 12.394061 11.563455 12.578613 41 H 11.162339 9.422313 12.094430 10.502095 11.793550 42 H 9.289172 8.602799 10.445342 9.838446 10.693749 43 H 2.915830 4.304331 4.246503 5.302458 5.276728 44 H 9.947858 8.450111 10.721540 9.342876 10.443854 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400740 3.328664 0.000000 34 H 9.948878 2.561728 1.782501 0.000000 35 H 8.227845 3.061641 4.270731 4.700119 0.000000 36 H 9.964107 2.502126 4.748377 4.521427 1.777446 37 H 9.003294 2.487969 4.909412 4.831384 1.774742 38 H 8.742587 4.038741 2.568727 3.507332 3.451255 39 H 10.468117 4.301931 4.513878 4.670646 3.444754 40 H 13.943651 4.520840 6.127500 4.696109 6.452410 41 H 12.943731 5.786616 6.577099 6.217068 5.484008 42 H 12.002892 4.678421 3.636175 2.534509 6.707364 43 H 6.618756 5.166373 4.632635 5.208035 5.933089 44 H 11.474896 6.864971 4.778423 5.186549 7.124958 45 H 4.587305 6.825599 5.997861 7.008123 6.640107 46 H 4.600528 5.593205 4.470854 5.942123 3.822997 47 H 2.674482 8.950907 7.788087 9.076857 8.139961 48 H 2.673190 8.068389 6.704306 8.303091 6.075111 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964510 4.801577 0.000000 39 H 3.097174 4.633663 2.389003 0.000000 40 H 4.973748 6.199912 5.988061 4.955817 0.000000 41 H 4.461129 6.230677 4.723853 2.501635 4.297755 42 H 6.204866 6.991406 4.582123 5.345970 4.213304 43 H 6.842571 5.654555 6.600952 8.272245 9.366243 44 H 7.148844 8.296954 3.767707 4.597825 6.605399 45 H 7.951039 6.661123 7.482496 9.248840 11.197169 46 H 5.534235 4.945419 4.347663 5.924024 9.469613 47 H 9.689444 8.460546 8.859912 10.691193 13.301825 48 H 7.841360 7.199136 6.451488 8.004109 11.903512 41 42 43 44 45 41 H 0.000000 42 H 6.127589 0.000000 43 H 10.431393 7.514521 0.000000 44 H 5.501850 4.169017 9.341500 0.000000 45 H 11.600514 9.311668 2.266640 10.393270 0.000000 46 H 8.400509 8.025001 4.774354 7.656979 4.295509 47 H 13.147530 11.272821 4.702304 11.668650 2.461120 48 H 10.446453 10.258299 6.322357 9.332898 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off 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 0.0617291 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905546201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2417. 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 3.89D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000001010 -0.000003194 -0.000001924 2 9 0.000000588 -0.000002420 -0.000000078 3 9 -0.000000324 0.000001281 0.000000711 4 8 -0.000000360 0.000001386 0.000000684 5 7 0.000000252 -0.000001274 0.000003480 6 7 -0.000000133 -0.000000206 -0.000001700 7 7 -0.000000119 0.000000444 0.000004286 8 7 -0.000000122 -0.000001398 0.000005307 9 7 -0.000000684 0.000002672 -0.000001137 10 6 -0.000000228 0.000000084 0.000000217 11 6 0.000000256 -0.000000509 -0.000001589 12 6 0.000000117 -0.000001467 0.000001450 13 6 0.000000025 0.000000325 0.000000471 14 6 -0.000000025 0.000001135 -0.000002666 15 6 0.000000564 -0.000001032 -0.000001743 16 6 0.000000071 -0.000000839 0.000000018 17 6 -0.000000337 0.000001901 0.000000804 18 6 0.000000202 -0.000001226 -0.000001715 19 6 0.000000224 -0.000000620 0.000000383 20 6 -0.000000565 0.000002269 0.000000773 21 6 0.000000028 -0.000001899 0.000003601 22 6 0.000000556 -0.000002749 -0.000001798 23 6 -0.000000286 0.000000964 0.000000700 24 6 0.000000311 -0.000000273 -0.000001653 25 6 -0.000000563 0.000000166 0.000005130 26 6 0.000000487 -0.000001143 -0.000001990 27 6 -0.000000217 0.000001356 -0.000001201 28 6 0.000000146 -0.000000442 -0.000001841 29 6 -0.000000551 0.000002158 -0.000001158 30 6 -0.000000392 0.000001192 -0.000001267 31 6 0.000000142 0.000002257 -0.000001549 32 1 0.000000406 -0.000001451 -0.000001872 33 1 0.000000239 -0.000001453 0.000001549 34 1 0.000000536 -0.000002529 0.000001071 35 1 -0.000000307 0.000001966 -0.000002380 36 1 -0.000000167 0.000001479 -0.000002674 37 1 0.000000096 0.000000639 -0.000004010 38 1 -0.000000436 0.000001512 0.000001897 39 1 -0.000000719 0.000002936 0.000000818 40 1 0.000000314 -0.000001595 0.000000098 41 1 -0.000000813 0.000003496 0.000001030 42 1 0.000000513 -0.000003153 0.000003439 43 1 0.000000897 -0.000003750 -0.000002081 44 1 -0.000000599 0.000001041 0.000006263 45 1 0.000000660 -0.000002356 -0.000002493 46 1 -0.000000380 0.000001942 -0.000000787 47 1 0.000000357 -0.000000977 -0.000002269 48 1 -0.000000672 0.000003355 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000097 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 9.19D-11 DEPred=-2.21D-11 R=-4.17D+00 Trust test=-4.17D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.64672054D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981802D-03 Quartic linear search produced a step of -0.91873. Iteration 1 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 0.00000 3.29657 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 0.00000 1.91130 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90088 -0.00000 0.00001 0.00000 0.00001 -2.90087 D6 -0.82201 0.00000 0.00001 0.00000 0.00001 -0.82200 D7 1.29998 -0.00000 0.00001 0.00000 0.00001 1.29999 D8 3.02901 -0.00000 -0.00002 -0.00000 -0.00002 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01974 -0.00000 -0.00002 -0.00000 -0.00002 -1.01976 D11 1.05773 -0.00000 -0.00002 -0.00000 -0.00002 1.05771 D12 3.12699 -0.00000 -0.00002 -0.00000 -0.00002 3.12697 D13 1.96676 -0.00000 -0.00004 -0.00001 -0.00005 1.96671 D14 -2.23896 -0.00000 -0.00004 -0.00001 -0.00005 -2.23901 D15 -0.16970 -0.00000 -0.00004 -0.00001 -0.00005 -0.16975 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 0.00000 3.12909 D18 -3.01913 0.00000 0.00002 0.00001 0.00002 -3.01911 D19 0.12972 0.00000 0.00002 0.00001 0.00003 0.12975 D20 -0.00441 0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D22 -0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 -0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13236 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92970 -0.00000 -0.00001 0.00000 -0.00001 -0.92971 D31 1.22384 -0.00000 -0.00001 0.00000 -0.00001 1.22384 D32 -3.00987 0.00000 -0.00001 0.00000 -0.00001 -3.00988 D33 -2.99579 -0.00000 -0.00001 0.00000 -0.00001 -2.99580 D34 -0.84225 -0.00000 -0.00001 0.00000 -0.00001 -0.84226 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00000 1.20722 D36 1.16424 -0.00000 -0.00001 0.00000 -0.00001 1.16424 D37 -2.96540 -0.00000 -0.00001 0.00000 -0.00001 -2.96541 D38 -0.91593 0.00000 -0.00001 0.00000 -0.00001 -0.91593 D39 1.29037 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 -0.00001 -0.00000 -0.00001 -3.04299 D49 0.09975 -0.00000 -0.00001 -0.00000 -0.00001 0.09974 D50 1.18183 0.00000 -0.00001 -0.00000 -0.00001 1.18183 D51 -1.95862 0.00000 -0.00001 -0.00000 -0.00001 -1.95863 D52 -0.93699 -0.00000 -0.00001 -0.00000 -0.00001 -0.93700 D53 2.20574 -0.00000 -0.00001 -0.00000 -0.00001 2.20573 D54 1.10591 0.00000 -0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06342 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12912 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86190 0.00000 -0.00000 0.00000 -0.00000 1.86190 D64 -1.28324 -0.00000 -0.00001 0.00000 -0.00000 -1.28325 D65 -2.25644 0.00000 -0.00000 0.00000 -0.00000 -2.25644 D66 0.88161 -0.00000 -0.00001 0.00000 -0.00000 0.88160 D67 -0.17299 -0.00000 -0.00000 0.00000 -0.00000 -0.17299 D68 2.96505 -0.00000 -0.00001 0.00000 -0.00000 2.96505 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13514 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D74 0.00772 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 0.00000 -0.00001 -0.00000 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00001 -0.00000 -0.00001 0.18416 D91 0.19220 -0.00000 -0.00001 -0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 -0.00000 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.021931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758473 -1.549806 2.613146 2 9 0 -3.555799 -0.925756 1.739891 3 9 0 -6.938367 -0.987053 -1.492526 4 8 0 -0.783357 0.307692 -1.220989 5 7 0 -2.204862 2.004742 0.785044 6 7 0 1.569468 -1.036516 0.238542 7 7 0 -1.995494 2.742846 -0.324624 8 7 0 -3.831020 3.466092 0.764898 9 7 0 8.697594 0.778845 -1.731808 10 6 0 -1.506804 -0.179113 -0.116126 11 6 0 -0.867429 -1.537330 0.291536 12 6 0 -1.388654 0.834263 1.047736 13 6 0 -2.976220 -0.397400 -0.489825 14 6 0 -0.783735 -2.490962 -0.902955 15 6 0 0.499027 -1.348851 0.899819 16 6 0 -3.934696 -0.765116 0.452724 17 6 0 -3.420003 -0.236725 -1.803083 18 6 0 2.669526 -0.932295 1.066357 19 6 0 -5.270009 -0.969399 0.152045 20 6 0 -4.751646 -0.432641 -2.158569 21 6 0 -3.307898 2.438384 1.413199 22 6 0 2.416815 -1.173195 2.389455 23 6 0 -5.651488 -0.795719 -1.169759 24 6 0 3.974356 -0.574140 0.479070 25 6 0 -2.994475 3.608085 -0.292241 26 6 0 5.158462 -0.666100 1.222946 27 6 0 4.034973 -0.132608 -0.849030 28 6 0 6.375822 -0.316974 0.660376 29 6 0 5.247856 0.217528 -1.423032 30 6 0 6.421625 0.126990 -0.666837 31 6 0 7.682341 0.488045 -1.256613 32 1 0 -1.519068 -1.968861 1.058435 33 1 0 -0.344478 1.144775 1.133265 34 1 0 -1.720129 0.407368 1.994151 35 1 0 -0.125946 -2.073323 -1.665890 36 1 0 -1.773985 -2.651245 -1.335306 37 1 0 -0.383436 -3.455004 -0.582209 38 1 0 -1.027227 1.242306 -1.341134 39 1 0 -2.694812 0.040858 -2.558934 40 1 0 -5.980316 -1.250598 0.919245 41 1 0 -5.092976 -0.308931 -3.179119 42 1 0 -3.676080 1.985260 2.323191 43 1 0 3.096193 -1.142943 3.228371 44 1 0 -3.115908 4.364873 -1.053843 45 1 0 5.135619 -1.024041 2.246410 46 1 0 3.118262 -0.065525 -1.422775 47 1 0 7.289892 -0.391346 1.238483 48 1 0 5.291608 0.561382 -2.450331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445780 0.000000 3 F 8.741543 4.679107 0.000000 4 O 4.530797 4.239651 6.295573 0.000000 5 N 4.975753 3.365201 6.045182 2.987444 0.000000 6 N 2.561234 5.341786 8.682298 3.077809 4.877856 7 N 5.885719 4.489479 6.301439 2.864040 1.349073 8 N 7.045474 4.507182 5.880652 4.817415 2.186399 9 N 9.345098 12.849280 15.737183 9.506385 11.256150 10 C 3.802526 2.863679 5.661194 1.407507 2.463455 11 C 2.834358 3.114336 6.351533 2.387238 3.818187 12 C 3.569936 2.876328 6.369414 2.406402 1.450939 13 C 4.990431 2.363621 4.129371 2.416692 2.826760 14 C 3.953119 4.137493 6.363083 2.816666 5.008023 15 C 1.744472 4.162493 7.821064 2.981018 4.309382 16 C 5.225801 1.351358 3.585428 3.726012 3.282510 17 C 6.219881 3.611906 3.610861 2.754474 3.633062 18 C 2.534955 6.261658 9.942962 4.323415 5.697805 19 C 6.537315 2.337023 2.342722 4.862738 4.317560 20 C 7.374193 4.107457 2.352176 4.144208 4.592581 21 C 5.820730 3.389044 5.775566 4.225175 1.341384 22 C 1.715217 6.012926 10.130343 5.046725 5.833808 23 C 7.481085 3.588160 1.340464 4.991878 4.852120 24 C 3.980968 7.643072 11.097081 5.128710 6.702760 25 C 7.009260 5.000036 6.173350 4.079732 2.086802 26 C 4.698244 8.733442 12.402019 6.498177 7.844979 27 C 4.972982 8.059244 11.025350 4.852682 6.795146 28 C 6.073532 10.008649 13.503763 7.428565 8.890110 29 C 6.290370 9.424199 12.245810 6.035270 7.975760 30 C 6.755828 10.317442 13.431762 7.228520 8.947077 31 C 8.189494 11.716384 14.696825 8.467694 10.209090 32 H 2.789252 2.387619 6.069609 3.304502 4.041605 33 H 3.266085 3.868808 7.410725 2.536895 2.078901 34 H 3.218253 2.282882 6.428945 3.350314 2.061191 35 H 4.400728 4.967912 6.900661 2.509852 5.192262 36 H 4.818380 3.950824 5.428176 3.122454 5.134175 37 H 3.891533 4.674733 7.063043 3.837429 5.915725 38 H 5.159548 4.537277 6.319378 0.973350 2.547305 39 H 6.419174 4.489492 4.494617 2.348394 3.908846 40 H 6.954862 2.580167 2.608440 5.832430 4.986912 41 H 8.326437 5.190380 2.590350 4.773606 5.422995 42 H 5.678559 2.971317 5.834112 4.872709 2.128557 43 H 2.451321 6.819952 11.090698 6.078821 6.631663 44 H 7.964989 5.999100 6.591414 4.682889 3.127575 45 H 4.423836 8.706720 12.639705 6.987893 8.074143 46 H 4.905135 7.435425 10.099003 3.924620 6.123408 47 H 6.774301 10.870419 14.500229 8.468471 9.802918 48 H 7.116546 9.901826 12.364762 6.203293 8.291442 6 7 8 9 10 6 N 0.000000 7 N 5.225867 0.000000 8 N 7.050943 2.253730 0.000000 9 N 7.614985 10.962646 13.054539 0.000000 10 C 3.213157 2.969871 4.411995 10.375830 0.000000 11 C 2.488391 4.469015 5.834482 10.047301 1.555552 12 C 3.592365 2.427822 3.601622 10.462376 1.547728 13 C 4.647824 3.293974 4.151095 11.798474 1.531824 14 C 2.992656 5.403293 6.895953 10.063509 2.546876 15 C 1.296412 4.946098 6.476974 8.869557 2.534520 16 C 5.515011 4.082961 4.243975 12.912426 2.561572 17 C 5.450020 3.618413 4.524855 12.160289 2.551367 18 C 1.380677 6.099501 7.854539 6.862604 4.405370 19 C 6.840352 4.972969 4.703176 14.202083 3.854631 20 C 6.787288 4.587313 4.959267 13.510435 3.842506 21 C 6.102741 2.198893 1.322927 12.521061 3.526197 22 C 2.315838 6.493849 7.949693 7.761665 4.760349 23 C 7.360944 5.157712 5.021956 14.446152 4.320736 24 C 2.460718 6.876586 8.793695 5.387719 5.527515 25 C 6.533270 1.321987 1.355548 12.115339 4.072720 26 C 3.739939 8.074341 9.904323 4.831551 6.815867 27 C 2.842284 6.701476 8.799389 4.832192 5.590224 28 C 4.878189 8.967255 10.885869 3.509129 7.921979 29 C 4.226582 7.749184 9.887679 3.508719 6.891354 30 C 5.071182 8.820868 10.877325 2.595980 7.953425 31 C 6.475106 9.980643 12.062866 1.158064 9.283652 32 H 3.328745 4.933561 5.913544 10.941459 2.140781 33 H 3.036733 2.721237 4.204781 9.492187 2.159782 34 H 3.998551 3.302576 3.914425 11.070217 2.200622 35 H 2.752500 5.337573 7.093759 9.273298 2.810084 36 H 4.032744 5.492428 6.787052 11.026182 2.769337 37 H 3.215051 6.409246 7.848701 10.085245 3.494375 38 H 3.798845 2.054861 4.152331 9.743693 1.936767 39 H 5.212551 3.575182 4.906226 11.446207 2.725263 40 H 7.583430 5.776990 5.185602 15.052832 4.715123 41 H 7.523160 5.201526 5.603446 13.908910 4.717988 42 H 6.402551 3.226334 2.155260 13.076936 3.916699 43 H 3.358764 7.324508 8.677453 7.724787 5.770807 44 H 7.266223 2.101917 2.151048 12.364386 4.910838 45 H 4.092569 8.464776 10.136902 5.635980 7.100511 46 H 2.470134 5.936615 8.096342 5.651318 4.807439 47 H 5.842891 9.923954 11.780441 3.489069 8.902913 48 H 4.861856 7.898055 10.099375 3.487736 7.226012 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059521 0.000000 15 C 1.507560 2.889845 3.861828 2.489958 0.000000 16 C 3.167084 3.065026 1.393661 3.839917 4.494279 17 C 3.548892 3.660678 1.395495 3.583535 4.888896 18 C 3.671031 4.426047 5.880669 4.269970 2.216375 19 C 4.441251 4.372685 2.449622 4.853332 5.829659 20 C 4.723398 4.816134 2.436818 4.643012 6.145140 21 C 4.797950 2.527898 3.431207 6.002868 5.394385 22 C 3.914092 4.506849 6.162543 4.777028 2.434703 23 C 5.056935 5.074040 2.788912 5.161400 6.512907 24 C 4.940222 5.573944 7.020007 5.312592 3.585404 25 C 5.598251 3.473945 4.010397 6.516035 6.180355 26 C 6.159378 6.719115 8.317382 6.569573 4.720265 27 C 5.225675 5.826516 7.025380 5.365136 4.128030 28 C 7.354590 7.858911 9.422851 7.643918 5.971501 29 C 6.589081 7.108327 8.299665 6.632231 5.513670 30 C 7.537821 8.027480 9.414128 7.669852 6.301562 31 C 8.921742 9.365513 10.722728 8.981870 7.721683 32 H 1.094982 2.806176 2.643840 2.158786 2.117139 33 H 2.859314 1.092719 3.455256 4.190194 2.642758 34 H 2.721736 1.089870 2.897508 4.203614 3.034225 35 H 2.160695 4.172798 3.509403 1.090494 2.738304 36 H 2.170084 4.239827 2.690729 1.092343 3.443631 37 H 2.162210 4.697339 4.009988 1.092015 2.722320 38 H 3.227619 2.450270 2.685505 3.766772 3.750389 39 H 3.735664 3.917091 2.133652 3.578350 4.908653 40 H 5.159248 5.044454 3.426079 5.644764 6.480117 41 H 5.604432 5.735433 3.423563 5.339638 6.999262 42 H 4.942144 2.860752 3.752324 6.229787 5.529359 43 H 4.948823 5.364547 7.159261 5.825707 3.494256 44 H 6.457685 4.457045 4.797590 7.243222 7.037840 45 H 6.334160 6.888849 8.583798 6.863607 4.839090 46 H 4.581573 5.217790 6.174403 4.623693 3.728506 47 H 8.291675 8.766736 10.410578 8.612642 6.866393 48 H 7.060890 7.545650 8.551013 6.972874 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634775 6.767560 0.000000 19 C 1.383907 2.789598 7.992093 0.000000 20 C 2.756228 1.392130 8.107009 2.428115 0.000000 21 C 3.402617 4.184883 6.871053 4.129573 4.804656 22 C 6.652755 7.247261 1.368387 8.008420 8.521723 23 C 2.362364 2.386022 8.617317 1.386672 1.385383 24 C 7.911401 7.745878 1.475047 9.258588 9.117032 25 C 4.534741 4.152864 7.385239 5.131160 4.785216 26 C 9.126257 9.106662 2.508024 10.487699 10.473748 27 C 8.100015 7.516497 2.484482 9.396013 8.888733 28 C 10.322341 10.101151 3.778898 11.675163 11.479563 29 C 9.423551 8.688071 3.763899 10.701175 10.047575 30 C 10.454791 9.913677 4.266649 11.771446 11.286294 31 C 11.808801 11.139388 5.704548 13.109989 12.500609 32 H 2.766071 3.847354 4.314957 3.986229 4.812343 33 H 4.123164 4.470966 3.661000 5.449163 5.722547 34 H 2.941942 4.209918 4.682368 4.229715 5.209682 35 H 4.550440 3.773954 4.072073 5.566410 4.932714 36 H 3.379823 2.959409 5.335500 4.154877 3.803476 37 H 4.573623 4.590054 4.289803 5.531361 5.540834 38 H 3.962454 2.850668 4.918423 5.012227 4.164726 39 H 3.355144 1.083636 6.547204 3.873198 2.148269 40 H 2.153577 3.872235 8.656946 1.082684 3.413447 41 H 3.839271 2.167378 8.869560 3.400619 1.083205 42 H 3.336181 4.693498 7.096371 3.998062 5.204734 43 H 7.568380 8.282366 2.213758 8.915562 9.545273 44 H 5.408969 4.672102 8.125668 5.877820 5.187697 45 H 9.249593 9.498259 2.735426 10.614445 10.840276 46 H 7.331517 6.551554 2.673655 8.582548 7.912750 47 H 11.258263 11.134491 4.655108 12.620047 12.511607 48 H 9.762787 8.772005 4.633949 10.984689 10.096542 21 22 23 24 25 21 C 0.000000 22 C 6.838780 0.000000 23 C 4.756418 8.826552 0.000000 24 C 7.935939 2.536607 9.768553 0.000000 25 C 2.091641 7.702869 5.217590 8.163978 0.000000 26 C 9.019605 3.022337 11.072347 1.401398 9.329246 27 C 8.102187 3.766834 9.714428 1.400883 7.982227 28 C 10.096196 4.404153 12.175171 2.421992 10.203727 29 C 9.283175 4.948127 10.949271 2.422092 8.983907 30 C 10.214338 5.202875 12.118762 2.791740 10.045959 31 C 11.476806 6.616592 13.395768 4.229655 11.165082 32 H 4.769652 4.230351 4.839216 5.697247 5.924819 33 H 3.245558 3.817818 6.101950 4.694142 3.888759 34 H 2.642639 4.446206 5.187806 5.973775 4.134748 35 H 6.321480 4.870491 5.692981 4.864245 6.511049 36 H 5.984271 5.798386 4.301792 6.375716 6.461950 37 H 6.875039 4.677483 5.930378 5.330670 7.535837 38 H 3.770731 5.622576 5.056353 5.623918 3.250716 39 H 4.679941 7.217285 3.372181 7.354284 4.237075 40 H 4.581965 8.525216 2.163095 9.987334 5.830072 41 H 5.641244 9.388979 2.141594 9.781063 5.299130 42 H 1.081186 6.863206 4.882294 8.275294 3.152559 43 H 7.558647 1.079931 9.797247 2.941660 8.489006 44 H 3.136003 8.552047 5.751027 8.775848 1.080514 45 H 9.163821 2.726647 11.317422 2.162044 9.695348 46 H 7.457067 4.031384 8.803734 2.146765 7.220739 47 H 10.970463 5.067830 13.169756 3.406303 11.140322 48 H 9.612570 5.890393 11.101034 3.406751 9.088395 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722181 2.455584 2.455115 1.437916 32 H 6.805414 6.152854 8.075671 7.531881 8.391886 33 H 5.793933 4.974012 6.893676 6.218412 7.075055 34 H 7.004435 6.441774 8.236993 7.763118 8.570159 35 H 6.184708 4.663355 7.125255 5.846770 6.979267 36 H 7.651424 6.350117 8.709243 7.585764 8.679485 37 H 6.461363 5.534605 7.555053 6.775392 7.690690 38 H 6.962706 5.268626 7.825761 6.358738 7.562010 39 H 8.745074 6.945780 9.631635 8.025426 9.311115 40 H 11.158237 10.231456 12.394063 11.563455 12.578614 41 H 11.162336 9.422306 12.094425 10.502086 11.793542 42 H 9.289208 8.602830 10.445380 9.838480 10.693787 43 H 2.915830 4.304333 4.246503 5.302460 5.276729 44 H 9.947847 8.450111 10.721528 9.342875 10.443848 45 H 1.084491 3.404089 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400752 3.328662 0.000000 34 H 9.948890 2.561728 1.782501 0.000000 35 H 8.227846 3.061641 4.270735 4.700122 0.000000 36 H 9.964108 2.502124 4.748379 4.521426 1.777446 37 H 9.003290 2.487970 4.909413 4.831386 1.774742 38 H 8.742576 4.038741 2.568717 3.507329 3.451256 39 H 10.468109 4.301942 4.513872 4.670644 3.444759 40 H 13.943652 4.520841 6.127502 4.696111 6.452398 41 H 12.943721 5.786627 6.577093 6.217065 5.484007 42 H 12.002932 4.678395 3.636194 2.534513 6.707333 43 H 6.618758 5.166372 4.632639 5.208044 5.933092 44 H 11.474889 6.864969 4.778420 5.186551 7.124945 45 H 4.587305 6.825601 5.997860 7.008127 6.640116 46 H 4.600529 5.593203 4.470877 5.942141 3.822989 47 H 2.674481 8.950907 7.788090 9.076864 8.139968 48 H 2.673190 8.068388 6.704326 8.303108 6.075106 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964520 4.801579 0.000000 39 H 3.097194 4.633676 2.389007 0.000000 40 H 4.973734 6.199905 5.988069 4.955817 0.000000 41 H 4.461142 6.230689 4.723859 2.501634 4.297755 42 H 6.204817 6.991375 4.582104 5.345908 4.213235 43 H 6.842570 5.654553 6.600938 8.272244 9.366252 44 H 7.148839 8.296946 3.767698 4.597796 6.605409 45 H 7.951045 6.661129 7.482477 9.248837 11.197174 46 H 5.534228 4.945403 4.347662 5.924019 9.469613 47 H 9.689448 8.460549 8.859893 10.691187 13.301828 48 H 7.841356 7.199123 6.451485 8.004102 11.903511 41 42 43 44 45 41 H 0.000000 42 H 6.127506 0.000000 43 H 10.431395 7.514565 0.000000 44 H 5.501822 4.169017 9.341498 0.000000 45 H 11.600513 9.311704 2.266637 10.393255 0.000000 46 H 8.400501 8.025027 4.774356 7.656985 4.295509 47 H 13.147525 11.272861 4.702304 11.668635 2.461119 48 H 10.446442 10.258332 6.322360 9.332901 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617291 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5913953159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2433 728. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.98D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000840 -0.000003184 -0.000001956 2 9 0.000000548 -0.000002439 -0.000000119 3 9 -0.000000333 0.000001277 0.000000703 4 8 -0.000000282 0.000001442 0.000000646 5 7 -0.000000170 -0.000001424 0.000003023 6 7 0.000000064 -0.000000153 -0.000001590 7 7 -0.000000133 0.000000287 0.000004042 8 7 -0.000000054 -0.000001332 0.000005251 9 7 -0.000000569 0.000002698 -0.000001205 10 6 -0.000000047 0.000000035 0.000000273 11 6 0.000000163 -0.000000459 -0.000001558 12 6 0.000000346 -0.000001314 0.000001566 13 6 -0.000000100 0.000000385 0.000000438 14 6 -0.000000035 0.000001037 -0.000002723 15 6 0.000000450 -0.000001068 -0.000001709 16 6 0.000000151 -0.000000821 0.000000197 17 6 -0.000000411 0.000001869 0.000000708 18 6 0.000000252 -0.000001197 -0.000001744 19 6 0.000000130 -0.000000621 0.000000293 20 6 -0.000000549 0.000002263 0.000000801 21 6 0.000000317 -0.000001827 0.000004008 22 6 0.000000678 -0.000002712 -0.000001876 23 6 -0.000000234 0.000000970 0.000000689 24 6 0.000000233 -0.000000295 -0.000001641 25 6 -0.000000527 0.000000181 0.000005335 26 6 0.000000433 -0.000001145 -0.000002036 27 6 -0.000000247 0.000001361 -0.000001150 28 6 0.000000147 -0.000000408 -0.000001820 29 6 -0.000000495 0.000002112 -0.000001062 30 6 -0.000000262 0.000001241 -0.000001391 31 6 -0.000000120 0.000002189 -0.000001423 32 1 0.000000388 -0.000001430 -0.000001907 33 1 0.000000225 -0.000001432 0.000001683 34 1 0.000000442 -0.000002616 0.000001013 35 1 -0.000000281 0.000001993 -0.000002380 36 1 -0.000000159 0.000001488 -0.000002670 37 1 0.000000095 0.000000658 -0.000004006 38 1 -0.000000483 0.000001527 0.000001864 39 1 -0.000000680 0.000002926 0.000000858 40 1 0.000000339 -0.000001597 0.000000133 41 1 -0.000000820 0.000003490 0.000001052 42 1 0.000000427 -0.000003176 0.000003440 43 1 0.000000924 -0.000003735 -0.000002116 44 1 -0.000000581 0.000001021 0.000006250 45 1 0.000000659 -0.000002378 -0.000002502 46 1 -0.000000360 0.000001943 -0.000000782 47 1 0.000000360 -0.000000991 -0.000002283 48 1 -0.000000679 0.000003364 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000058 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= -5.05D-11 DEPred=-5.02D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.90405894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 -0.00000 0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 -0.00000 -1.01976 D11 1.05771 -0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96671 -0.00000 0.00000 -0.00001 -0.00001 1.96670 D14 -2.23901 -0.00000 0.00000 -0.00001 -0.00001 -2.23902 D15 -0.16975 0.00000 0.00000 -0.00001 -0.00001 -0.16976 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12975 -0.00000 0.00000 0.00000 0.00000 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 0.00000 0.00000 -0.00001 -0.00001 -0.92971 D31 1.22384 -0.00000 0.00000 -0.00001 -0.00001 1.22383 D32 -3.00988 0.00000 0.00000 -0.00001 -0.00001 -3.00988 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84226 D35 1.20722 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16424 0.00000 0.00000 -0.00001 -0.00001 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91593 0.00000 0.00000 -0.00001 -0.00001 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25773 0.00000 0.00000 -0.00000 -0.00000 1.25773 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18183 -0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86190 0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 0.00000 -0.00001 -0.00001 -1.28325 D65 -2.25644 0.00000 0.00000 -0.00000 -0.00000 -2.25644 D66 0.88160 -0.00000 0.00000 -0.00001 -0.00001 0.88160 D67 -0.17299 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96505 -0.00000 0.00000 -0.00001 -0.00001 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18416 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.950246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549784 2.613154 2 9 0 -3.555805 -0.925770 1.739885 3 9 0 -6.938355 -0.987066 -1.492551 4 8 0 -0.783353 0.307709 -1.220972 5 7 0 -2.204881 2.004744 0.785057 6 7 0 1.569471 -1.036506 0.238546 7 7 0 -1.995506 2.742856 -0.324606 8 7 0 -3.831052 3.466080 0.764896 9 7 0 8.697603 0.778803 -1.731831 10 6 0 -1.506804 -0.179103 -0.116116 11 6 0 -0.867426 -1.537319 0.291545 12 6 0 -1.388668 0.834269 1.047751 13 6 0 -2.976217 -0.397396 -0.489825 14 6 0 -0.783730 -2.490949 -0.902947 15 6 0 0.499031 -1.348837 0.899826 16 6 0 -3.934696 -0.765124 0.452717 17 6 0 -3.419994 -0.236716 -1.803084 18 6 0 2.669531 -0.932285 1.066359 19 6 0 -5.270006 -0.969413 0.152029 20 6 0 -4.751633 -0.432638 -2.158578 21 6 0 -3.307929 2.438374 1.413199 22 6 0 2.416822 -1.173177 2.389459 23 6 0 -5.651479 -0.795727 -1.169776 24 6 0 3.974362 -0.574139 0.479068 25 6 0 -2.994495 3.608085 -0.292231 26 6 0 5.158469 -0.666100 1.222942 27 6 0 4.034978 -0.132614 -0.849035 28 6 0 6.375830 -0.316986 0.660366 29 6 0 5.247862 0.217511 -1.423042 30 6 0 6.421632 0.126971 -0.666849 31 6 0 7.682349 0.488014 -1.256631 32 1 0 -1.519063 -1.968852 1.058444 33 1 0 -0.344495 1.144787 1.133290 34 1 0 -1.720149 0.407369 1.994162 35 1 0 -0.125943 -2.073308 -1.665882 36 1 0 -1.773980 -2.651236 -1.335296 37 1 0 -0.383428 -3.454991 -0.582201 38 1 0 -1.027228 1.242322 -1.341116 39 1 0 -2.694800 0.040876 -2.558929 40 1 0 -5.980315 -1.250622 0.919224 41 1 0 -5.092959 -0.308923 -3.179129 42 1 0 -3.676118 1.985242 2.323184 43 1 0 3.096201 -1.142923 3.228374 44 1 0 -3.115925 4.364876 -1.053830 45 1 0 5.135627 -1.024036 2.246407 46 1 0 3.118266 -0.065530 -1.422778 47 1 0 7.289901 -0.391360 1.238472 48 1 0 5.291613 0.561359 -2.450344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530789 4.239650 6.295573 0.000000 5 N 4.975753 3.365204 6.045179 2.987444 0.000000 6 N 2.561234 5.341791 8.682295 3.077806 4.877869 7 N 5.885714 4.489484 6.301442 2.864041 1.349073 8 N 7.045478 4.507184 5.880639 4.817411 2.186399 9 N 9.345099 12.849295 15.737176 9.506389 11.256190 10 C 3.802524 2.863678 5.661194 1.407507 2.463454 11 C 2.834359 3.114332 6.351532 2.387238 3.818186 12 C 3.569935 2.876329 6.369413 2.406403 1.450939 13 C 4.990434 2.363621 4.129371 2.416692 2.826757 14 C 3.953121 4.137481 6.363074 2.816670 5.008022 15 C 1.744472 4.162497 7.821065 2.981013 4.309387 16 C 5.225809 1.351358 3.585428 3.726012 3.282510 17 C 6.219883 3.611906 3.610861 2.754474 3.633058 18 C 2.534955 6.261668 9.942962 4.323411 5.697821 19 C 6.537324 2.337023 2.342722 4.862739 4.317559 20 C 7.374197 4.107456 2.352176 4.144209 4.592576 21 C 5.820737 3.389045 5.775553 4.225171 1.341384 22 C 1.715217 6.012938 10.130349 5.046717 5.833817 23 C 7.481092 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643083 11.097080 5.128708 6.702784 25 C 7.009258 5.000040 6.173347 4.079729 2.086802 26 C 4.698244 8.733455 12.402019 6.498175 7.845004 27 C 4.972983 8.059255 11.025345 4.852683 6.795175 28 C 6.073532 10.008663 13.503761 7.428565 8.890139 29 C 6.290370 9.424211 12.245804 6.035273 7.975793 30 C 6.755828 10.317455 13.431758 7.228522 8.947111 31 C 8.189495 11.716399 14.696820 8.467697 10.209128 32 H 2.789254 2.387614 6.069614 3.304503 4.041602 33 H 3.266078 3.868808 7.410724 2.536897 2.078901 34 H 3.218260 2.282881 6.428941 3.350314 2.061191 35 H 4.400730 4.967902 6.900647 2.509856 5.192263 36 H 4.818382 3.950807 5.428164 3.122462 5.134172 37 H 3.891536 4.674722 7.063035 3.837432 5.915724 38 H 5.159541 4.537278 6.319377 0.973350 2.547305 39 H 6.419173 4.489492 4.494617 2.348395 3.908841 40 H 6.954873 2.580167 2.608440 5.832431 4.986913 41 H 8.326441 5.190380 2.590350 4.773606 5.422989 42 H 5.678570 2.971313 5.834092 4.872705 2.128557 43 H 2.451321 6.819967 11.090705 6.078812 6.631673 44 H 7.964985 5.999106 6.591414 4.682887 3.127576 45 H 4.423836 8.706733 12.639708 6.987889 8.074163 46 H 4.905135 7.435434 10.098996 3.924623 6.123436 47 H 6.774301 10.870434 14.500228 8.468470 9.802948 48 H 7.116546 9.901837 12.364753 6.203298 8.291478 6 7 8 9 10 6 N 0.000000 7 N 5.225876 0.000000 8 N 7.050956 2.253730 0.000000 9 N 7.614985 10.962680 13.054589 0.000000 10 C 3.213160 2.969872 4.411991 10.375839 0.000000 11 C 2.488391 4.469016 5.834479 10.047300 1.555552 12 C 3.592380 2.427822 3.601622 10.462409 1.547728 13 C 4.647824 3.293976 4.151087 11.798478 1.531824 14 C 2.992652 5.403295 6.895946 10.063498 2.546876 15 C 1.296411 4.946100 6.476979 8.869557 2.534520 16 C 5.515013 4.082966 4.243971 12.912433 2.561571 17 C 5.450016 3.618413 4.524841 12.160284 2.551367 18 C 1.380677 6.099510 7.854558 6.862604 4.405373 19 C 6.840353 4.972974 4.703169 14.202087 3.854631 20 C 6.787284 4.587314 4.959251 13.510428 3.842505 21 C 6.102756 2.198893 1.322927 12.521109 3.526193 22 C 2.315838 6.493851 7.949707 7.761667 4.760349 23 C 7.360942 5.157715 5.021943 14.446149 4.320736 24 C 2.460718 6.876603 8.793722 5.387720 5.527520 25 C 6.533279 1.321987 1.355548 12.115381 4.072718 26 C 3.739939 8.074358 9.904354 4.831552 6.815872 27 C 2.842284 6.701499 8.799421 4.832192 5.590231 28 C 4.878189 8.967277 10.885906 3.509129 7.921985 29 C 4.226582 7.749213 9.887717 3.508719 6.891362 30 C 5.071182 8.820895 10.877365 2.595980 7.953433 31 C 6.475106 9.980675 12.062913 1.158064 9.283661 32 H 3.328745 4.933560 5.913540 10.941458 2.140781 33 H 3.036753 2.721236 4.204783 9.492228 2.159783 34 H 3.998569 3.302576 3.914425 11.070254 2.200621 35 H 2.752496 5.337577 7.093754 9.273287 2.810083 36 H 4.032741 5.492431 6.787040 11.026171 2.769337 37 H 3.215044 6.409248 7.848695 10.085225 3.494375 38 H 3.798847 2.054862 4.152327 9.743708 1.936768 39 H 5.212546 3.575180 4.906211 11.446199 2.725264 40 H 7.583432 5.776996 5.185598 15.052838 4.715122 41 H 7.523155 5.201526 5.603427 13.908897 4.717988 42 H 6.402568 3.226333 2.155260 13.076988 3.916694 43 H 3.358764 7.324509 8.677469 7.724789 5.770808 44 H 7.266230 2.101917 2.151048 12.364426 4.910837 45 H 4.092570 8.464788 10.136930 5.635981 7.100515 46 H 2.470134 5.936639 8.096370 5.651319 4.807447 47 H 5.842891 9.923976 11.780480 3.489069 8.902920 48 H 4.861856 7.898088 10.099416 3.487737 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889851 3.861828 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839907 4.494281 17 C 3.548893 3.660676 1.395495 3.583532 4.888895 18 C 3.671031 4.426063 5.880670 4.269966 2.216375 19 C 4.441249 4.372684 2.449622 4.853320 5.829661 20 C 4.723399 4.816133 2.436818 4.643007 6.145139 21 C 4.797947 2.527898 3.431199 6.002861 5.394392 22 C 3.914093 4.506858 6.162546 4.777027 2.434704 23 C 5.056934 5.074039 2.788912 5.161391 6.512907 24 C 4.940222 5.573966 7.020010 5.312585 3.585404 25 C 5.598250 3.473945 4.010394 6.516033 6.180356 26 C 6.159378 6.719137 8.317385 6.569567 4.720264 27 C 5.225675 5.826542 7.025382 5.365128 4.128030 28 C 7.354590 7.858936 9.422854 7.643910 5.971500 29 C 6.589080 7.108356 8.299667 6.632221 5.513670 30 C 7.537821 8.027509 9.414131 7.669843 6.301562 31 C 8.921742 9.365544 10.722732 8.981860 7.721683 32 H 1.094982 2.806172 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642764 34 H 2.721736 1.089870 2.897506 4.203613 3.034236 35 H 2.160695 4.172803 3.509395 1.090494 2.738304 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227619 2.450271 2.685504 3.766776 3.750386 39 H 3.735666 3.917090 2.133652 3.578353 4.908651 40 H 5.159246 5.044454 3.426079 5.644751 6.480120 41 H 5.604433 5.735432 3.423563 5.339635 6.999261 42 H 4.942140 2.860751 3.752312 6.229777 5.529367 43 H 4.948823 5.364556 7.159265 5.825706 3.494256 44 H 6.457684 4.457045 4.797589 7.243220 7.037840 45 H 6.334160 6.888867 8.583801 6.863603 4.839090 46 H 4.581572 5.217816 6.174404 4.623684 3.728506 47 H 8.291675 8.766761 10.410582 8.612634 6.866393 48 H 7.060890 7.545681 8.551015 6.972863 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767557 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402611 4.184870 6.871075 4.129565 4.804642 22 C 6.652763 7.247261 1.368387 8.008428 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745874 1.475047 9.258592 9.117028 25 C 4.534742 4.152857 7.385251 5.131160 4.785209 26 C 9.126265 9.106659 2.508024 10.487705 10.473744 27 C 8.100020 7.516492 2.484482 9.396014 8.888726 28 C 10.322349 10.101148 3.778898 11.675168 11.479558 29 C 9.423556 8.688065 3.763899 10.701176 10.047567 30 C 10.454797 9.913672 4.266649 11.771449 11.286287 31 C 11.808809 11.139384 5.704549 13.109993 12.500601 32 H 2.766071 3.847360 4.314957 3.986231 4.812349 33 H 4.123164 4.470966 3.661019 5.449163 5.722546 34 H 2.941940 4.209916 4.682390 4.229712 5.209679 35 H 4.550429 3.773946 4.072069 5.566396 4.932704 36 H 3.379808 2.959408 5.335497 4.154860 3.803471 37 H 4.573614 4.590053 4.289796 5.531350 5.540831 38 H 3.962455 2.850666 4.918422 5.012227 4.164725 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839270 2.167378 8.869555 3.400619 1.083205 42 H 3.336169 4.693483 7.096396 3.998046 5.204715 43 H 7.568390 8.282366 2.213758 8.915572 9.545275 44 H 5.408971 4.672097 8.125676 5.877823 5.187692 45 H 9.249601 9.498257 2.735427 10.614452 10.840275 46 H 7.331520 6.551548 2.673655 8.582548 7.912742 47 H 11.258272 11.134488 4.655109 12.620054 12.511602 48 H 9.762792 8.771999 4.633949 10.984690 10.096532 21 22 23 24 25 21 C 0.000000 22 C 6.838797 0.000000 23 C 4.756406 8.826556 0.000000 24 C 7.935968 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217587 8.163999 0.000000 26 C 9.019637 3.022337 11.072348 1.401398 9.329268 27 C 8.102220 3.766834 9.714425 1.400883 7.982253 28 C 10.096234 4.404154 12.175170 2.421992 10.203755 29 C 9.283213 4.948128 10.949266 2.422092 8.983940 30 C 10.214379 5.202875 12.118759 2.791739 10.045992 31 C 11.476851 6.616594 13.395765 4.229656 11.165121 32 H 4.769647 4.230352 4.839220 5.697247 5.924817 33 H 3.245560 3.817824 6.101950 4.694171 3.888760 34 H 2.642640 4.446224 5.187803 5.973803 4.134748 35 H 6.321475 4.870490 5.692968 4.864239 6.511048 36 H 5.984259 5.798385 4.301780 6.375711 6.461946 37 H 6.875033 4.677481 5.930371 5.330660 7.535835 38 H 3.770728 5.622571 5.056353 5.623922 3.250713 39 H 4.679928 7.217281 3.372181 7.354277 4.237065 40 H 4.581959 8.525227 2.163095 9.987340 5.830075 41 H 5.641228 9.388978 2.141594 9.781056 5.299121 42 H 1.081186 6.863229 4.882275 8.275327 3.152559 43 H 7.558666 1.079931 9.797254 2.941661 8.489012 44 H 3.136003 8.552050 5.751026 8.775865 1.080514 45 H 9.163850 2.726648 11.317424 2.162044 9.695366 46 H 7.457096 4.031384 8.803728 2.146765 7.220764 47 H 10.970502 5.067831 13.169757 3.406303 11.140351 48 H 9.612610 5.890393 11.101027 3.406752 9.088432 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152854 8.075670 7.531881 8.391885 33 H 5.793959 4.974047 6.893707 6.218450 7.075092 34 H 7.004463 6.441803 8.237024 7.763150 8.570192 35 H 6.184703 4.663346 7.125247 5.846760 6.979257 36 H 7.651418 6.350110 8.709236 7.585755 8.679476 37 H 6.461352 5.534591 7.555039 6.775375 7.690673 38 H 6.962709 5.268636 7.825767 6.358750 7.562021 39 H 8.745068 6.945772 9.631628 8.025417 9.311107 40 H 11.158245 10.231460 12.394071 11.563459 12.578620 41 H 11.162329 9.422296 12.094416 10.502073 11.793530 42 H 9.289246 8.602865 10.445423 9.838521 10.693831 43 H 2.915830 4.304334 4.246504 5.302461 5.276730 44 H 9.947865 8.450134 10.721553 9.342905 10.443878 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400792 3.328657 0.000000 34 H 9.948926 2.561723 1.782501 0.000000 35 H 8.227836 3.061641 4.270745 4.700124 0.000000 36 H 9.964098 2.502124 4.748383 4.521421 1.777446 37 H 9.003272 2.487970 4.909418 4.831386 1.774742 38 H 8.742588 4.038741 2.568720 3.507330 3.451260 39 H 10.468101 4.301948 4.513872 4.670642 3.444755 40 H 13.943658 4.520842 6.127502 4.696109 6.452384 41 H 12.943709 5.786634 6.577093 6.217062 5.483997 42 H 12.002981 4.678388 3.636197 2.534513 6.707326 43 H 6.618760 5.166373 4.632643 5.208063 5.933091 44 H 11.474925 6.864968 4.778420 5.186551 7.124943 45 H 4.587305 6.825601 5.997879 7.008153 6.640112 46 H 4.600529 5.593203 4.470913 5.942169 3.822979 47 H 2.674482 8.950907 7.788119 9.076895 8.139961 48 H 2.673191 8.068387 6.704367 8.303141 6.075094 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964527 4.801581 0.000000 39 H 3.097202 4.633680 2.389004 0.000000 40 H 4.973714 6.199893 5.988070 4.955817 0.000000 41 H 4.461141 6.230688 4.723857 2.501634 4.297755 42 H 6.204799 6.991367 4.582100 5.345893 4.213222 43 H 6.842569 5.654552 6.600932 8.272240 9.366265 44 H 7.148837 8.296945 3.767695 4.597787 6.605413 45 H 7.951040 6.661121 7.482478 9.248831 11.197184 46 H 5.534221 4.945389 4.347674 5.924011 9.469614 47 H 9.689440 8.460535 8.859899 10.691180 13.301837 48 H 7.841346 7.199105 6.451500 8.004092 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127486 0.000000 43 H 10.431395 7.514593 0.000000 44 H 5.501814 4.169017 9.341501 0.000000 45 H 11.600508 9.311740 2.266638 10.393269 0.000000 46 H 8.400490 8.025058 4.774356 7.657007 4.295509 47 H 13.147517 11.272906 4.702305 11.668660 2.461120 48 H 10.446428 10.258373 6.322361 9.332936 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909092211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 48. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2165 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 48. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000647 -0.000003134 -0.000002044 2 9 0.000000480 -0.000002400 -0.000000094 3 9 -0.000000312 0.000001291 0.000000731 4 8 -0.000000349 0.000001389 0.000000703 5 7 0.000000062 -0.000001056 0.000002829 6 7 0.000000330 -0.000000225 -0.000001435 7 7 -0.000000429 0.000000210 0.000003842 8 7 -0.000000113 -0.000001179 0.000005267 9 7 -0.000000456 0.000002817 -0.000001243 10 6 0.000000094 -0.000000021 0.000000297 11 6 0.000000202 -0.000000367 -0.000001516 12 6 0.000000304 -0.000001357 0.000001520 13 6 -0.000000159 0.000000367 0.000000368 14 6 -0.000000046 0.000000959 -0.000002748 15 6 0.000000172 -0.000001132 -0.000001622 16 6 0.000000200 -0.000000912 0.000000330 17 6 -0.000000538 0.000001946 0.000000647 18 6 0.000000513 -0.000000989 -0.000001754 19 6 0.000000065 -0.000000580 0.000000269 20 6 -0.000000548 0.000002242 0.000000848 21 6 0.000000222 -0.000002028 0.000004194 22 6 0.000000818 -0.000002812 -0.000002148 23 6 -0.000000214 0.000001003 0.000000524 24 6 0.000000053 -0.000000327 -0.000001635 25 6 -0.000000111 0.000000011 0.000005395 26 6 0.000000205 -0.000001139 -0.000002144 27 6 -0.000000220 0.000001263 -0.000000977 28 6 0.000000215 -0.000000319 -0.000001970 29 6 -0.000000377 0.000002090 -0.000000943 30 6 -0.000000127 0.000001316 -0.000001474 31 6 -0.000000497 0.000001992 -0.000001250 32 1 0.000000429 -0.000001422 -0.000001913 33 1 0.000000165 -0.000001415 0.000001621 34 1 0.000000456 -0.000002643 0.000001048 35 1 -0.000000260 0.000002022 -0.000002412 36 1 -0.000000148 0.000001468 -0.000002671 37 1 0.000000107 0.000000668 -0.000004021 38 1 -0.000000448 0.000001553 0.000001907 39 1 -0.000000652 0.000002874 0.000000871 40 1 0.000000334 -0.000001589 0.000000172 41 1 -0.000000802 0.000003469 0.000001090 42 1 0.000000386 -0.000003166 0.000003557 43 1 0.000000950 -0.000003719 -0.000002103 44 1 -0.000000624 0.000001019 0.000006253 45 1 0.000000675 -0.000002394 -0.000002483 46 1 -0.000000352 0.000001955 -0.000000798 47 1 0.000000378 -0.000000985 -0.000002280 48 1 -0.000000681 0.000003389 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000049 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -3.91D-11 DEPred=-6.95D-12 R= 5.63D+00 Trust test= 5.63D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.98344839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91130 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00000 0.00001 0.00001 -1.01975 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96670 0.00000 0.00000 0.00002 0.00002 1.96672 D14 -2.23902 0.00000 0.00000 0.00002 0.00002 -2.23900 D15 -0.16976 0.00000 0.00000 0.00002 0.00002 -0.16973 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01912 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12974 D20 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22383 0.00000 0.00000 0.00001 0.00001 1.22384 D32 -3.00988 0.00000 0.00000 0.00001 0.00001 -3.00987 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84226 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16423 0.00000 0.00000 0.00001 0.00001 1.16424 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 0.00000 0.00000 0.00001 0.00001 -0.91593 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04298 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09975 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93699 D53 2.20573 -0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00001 0.00001 1.86190 D64 -1.28325 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25644 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88160 0.00000 0.00000 0.00001 0.00001 0.88161 D67 -0.17300 0.00000 0.00000 0.00001 0.00001 -0.17299 D68 2.96504 0.00000 0.00000 0.00001 0.00001 2.96505 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18416 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.486036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758473 -1.549806 2.613146 2 9 0 -3.555800 -0.925756 1.739891 3 9 0 -6.938367 -0.987053 -1.492527 4 8 0 -0.783357 0.307691 -1.220989 5 7 0 -2.204864 2.004740 0.785042 6 7 0 1.569467 -1.036515 0.238543 7 7 0 -1.995498 2.742843 -0.324629 8 7 0 -3.831013 3.466100 0.764903 9 7 0 8.697592 0.778848 -1.731809 10 6 0 -1.506804 -0.179113 -0.116126 11 6 0 -0.867429 -1.537331 0.291536 12 6 0 -1.388655 0.834262 1.047735 13 6 0 -2.976220 -0.397402 -0.489826 14 6 0 -0.783734 -2.490962 -0.902955 15 6 0 0.499027 -1.348852 0.899819 16 6 0 -3.934696 -0.765116 0.452723 17 6 0 -3.420003 -0.236729 -1.803084 18 6 0 2.669526 -0.932295 1.066358 19 6 0 -5.270009 -0.969398 0.152044 20 6 0 -4.751645 -0.432645 -2.158570 21 6 0 -3.307893 2.438390 1.413203 22 6 0 2.416815 -1.173196 2.389455 23 6 0 -5.651488 -0.795720 -1.169761 24 6 0 3.974356 -0.574140 0.479070 25 6 0 -2.994473 3.608087 -0.292241 26 6 0 5.158462 -0.666102 1.222946 27 6 0 4.034972 -0.132606 -0.849028 28 6 0 6.375822 -0.316976 0.660375 29 6 0 5.247854 0.217531 -1.423031 30 6 0 6.421624 0.126991 -0.666837 31 6 0 7.682340 0.488047 -1.256613 32 1 0 -1.519069 -1.968861 1.058435 33 1 0 -0.344480 1.144774 1.133269 34 1 0 -1.720134 0.407366 1.994149 35 1 0 -0.125943 -2.073324 -1.665888 36 1 0 -1.773983 -2.651245 -1.335307 37 1 0 -0.383436 -3.455006 -0.582207 38 1 0 -1.027229 1.242304 -1.341136 39 1 0 -2.694811 0.040853 -2.558935 40 1 0 -5.980316 -1.250596 0.919244 41 1 0 -5.092975 -0.308936 -3.179121 42 1 0 -3.676073 1.985269 2.323197 43 1 0 3.096194 -1.142944 3.228372 44 1 0 -3.115906 4.364874 -1.053843 45 1 0 5.135620 -1.024045 2.246408 46 1 0 3.118261 -0.065521 -1.422773 47 1 0 7.289892 -0.391349 1.238482 48 1 0 5.291606 0.561387 -2.450330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445781 0.000000 3 F 8.741544 4.679107 0.000000 4 O 4.530798 4.239651 6.295574 0.000000 5 N 4.975755 3.365200 6.045179 2.987444 0.000000 6 N 2.561234 5.341786 8.682298 3.077808 4.877855 7 N 5.885721 4.489476 6.301434 2.864038 1.349073 8 N 7.045474 4.507188 5.880664 4.817419 2.186399 9 N 9.345099 12.849280 15.737181 9.506383 11.256149 10 C 3.802526 2.863680 5.661195 1.407507 2.463454 11 C 2.834358 3.114337 6.351533 2.387238 3.818186 12 C 3.569937 2.876327 6.369413 2.406403 1.450939 13 C 4.990431 2.363622 4.129371 2.416693 2.826758 14 C 3.953118 4.137494 6.363085 2.816666 5.008022 15 C 1.744472 4.162494 7.821065 2.981018 4.309383 16 C 5.225802 1.351358 3.585428 3.726013 3.282508 17 C 6.219881 3.611907 3.610861 2.754474 3.633062 18 C 2.534955 6.261659 9.942962 4.323415 5.697806 19 C 6.537316 2.337022 2.342722 4.862739 4.317557 20 C 7.374194 4.107457 2.352176 4.144209 4.592580 21 C 5.820731 3.389050 5.775575 4.225179 1.341384 22 C 1.715217 6.012927 10.130344 5.046725 5.833810 23 C 7.481085 3.588159 1.340464 4.991878 4.852118 24 C 3.980968 7.643072 11.097081 5.128709 6.702761 25 C 7.009261 5.000037 6.173354 4.079734 2.086802 26 C 4.698244 8.733443 12.402019 6.498177 7.844981 27 C 4.972982 8.059243 11.025349 4.852680 6.795144 28 C 6.073532 10.008650 13.503763 7.428565 8.890111 29 C 6.290370 9.424198 12.245809 6.035268 7.975758 30 C 6.755828 10.317442 13.431762 7.228519 8.947077 31 C 8.189494 11.716384 14.696824 8.467692 10.209090 32 H 2.789253 2.387620 6.069609 3.304502 4.041604 33 H 3.266084 3.868806 7.410724 2.536898 2.078902 34 H 3.218257 2.282877 6.428940 3.350314 2.061191 35 H 4.400727 4.967914 6.900664 2.509853 5.192261 36 H 4.818380 3.950826 5.428178 3.122453 5.134173 37 H 3.891532 4.674734 7.063044 3.837429 5.915724 38 H 5.159550 4.537276 6.319375 0.973350 2.547305 39 H 6.419174 4.489492 4.494618 2.348395 3.908847 40 H 6.954863 2.580167 2.608440 5.832431 4.986909 41 H 8.326437 5.190380 2.590350 4.773606 5.422994 42 H 5.678559 2.971325 5.834124 4.872713 2.128557 43 H 2.451321 6.819954 11.090699 6.078821 6.631666 44 H 7.964990 5.999101 6.591417 4.682890 3.127575 45 H 4.423837 8.706722 12.639706 6.987893 8.074146 46 H 4.905134 7.435424 10.099002 3.924617 6.123404 47 H 6.774301 10.870421 14.500229 8.468471 9.802921 48 H 7.116545 9.901825 12.364760 6.203290 8.291439 6 7 8 9 10 6 N 0.000000 7 N 5.225867 0.000000 8 N 7.050943 2.253730 0.000000 9 N 7.614985 10.962646 13.054533 0.000000 10 C 3.213156 2.969869 4.412000 10.375828 0.000000 11 C 2.488391 4.469014 5.834486 10.047300 1.555552 12 C 3.592365 2.427823 3.601622 10.462376 1.547728 13 C 4.647823 3.293970 4.151104 11.798473 1.531824 14 C 2.992656 5.403291 6.895959 10.063508 2.546876 15 C 1.296412 4.946098 6.476976 8.869557 2.534520 16 C 5.515011 4.082957 4.243984 12.912425 2.561572 17 C 5.450019 3.618410 4.524868 12.160287 2.551367 18 C 1.380676 6.099502 7.854538 6.862604 4.405369 19 C 6.840353 4.972965 4.703185 14.202083 3.854631 20 C 6.787288 4.587310 4.959281 13.510434 3.842506 21 C 6.102740 2.198893 1.322927 12.521056 3.526201 22 C 2.315838 6.493852 7.949692 7.761666 4.760349 23 C 7.360944 5.157707 5.021968 14.446151 4.320736 24 C 2.460718 6.876588 8.793692 5.387720 5.527514 25 C 6.533270 1.321987 1.355548 12.115335 4.072722 26 C 3.739938 8.074344 9.904321 4.831552 6.815867 27 C 2.842283 6.701474 8.799385 4.832192 5.590222 28 C 4.878188 8.967258 10.885866 3.509130 7.921978 29 C 4.226581 7.749183 9.887674 3.508719 6.891352 30 C 5.071182 8.820869 10.877320 2.595980 7.953424 31 C 6.475105 9.980643 12.062861 1.158064 9.283651 32 H 3.328745 4.933559 5.913548 10.941459 2.140781 33 H 3.036734 2.721240 4.204778 9.492189 2.159783 34 H 3.998553 3.302576 3.914424 11.070220 2.200620 35 H 2.752498 5.337572 7.093766 9.273295 2.810084 36 H 4.032743 5.492424 6.787059 11.026180 2.769336 37 H 3.215052 6.409244 7.848707 10.085245 3.494375 38 H 3.798847 2.054859 4.152333 9.743694 1.936767 39 H 5.212550 3.575180 4.906238 11.446205 2.725263 40 H 7.583431 5.776985 5.185610 15.052831 4.715123 41 H 7.523160 5.201523 5.603460 13.908908 4.717988 42 H 6.402551 3.226334 2.155261 13.076931 3.916705 43 H 3.358764 7.324512 8.677451 7.724787 5.770808 44 H 7.266223 2.101917 2.151048 12.364383 4.910840 45 H 4.092569 8.464781 10.136901 5.635981 7.100512 46 H 2.470134 5.936611 8.096337 5.651318 4.807437 47 H 5.842891 9.923958 11.780439 3.489070 8.902913 48 H 4.861856 7.898052 10.099369 3.487736 7.226010 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902337 3.059521 0.000000 15 C 1.507560 2.889846 3.861828 2.489957 0.000000 16 C 3.167085 3.065024 1.393661 3.839919 4.494279 17 C 3.548891 3.660678 1.395495 3.583534 4.888895 18 C 3.671031 4.426048 5.880669 4.269969 2.216375 19 C 4.441251 4.372683 2.449622 4.853334 5.829660 20 C 4.723398 4.816134 2.436818 4.643012 6.145140 21 C 4.797953 2.527898 3.431216 6.002873 5.394386 22 C 3.914093 4.506851 6.162544 4.777027 2.434703 23 C 5.056935 5.074039 2.788912 5.161402 6.512907 24 C 4.940221 5.573945 7.020007 5.312590 3.585403 25 C 5.598253 3.473945 4.010400 6.516037 6.180355 26 C 6.159378 6.719117 8.317382 6.569571 4.720264 27 C 5.225674 5.826515 7.025379 5.365135 4.128029 28 C 7.354590 7.858912 9.422851 7.643916 5.971500 29 C 6.589080 7.108326 8.299663 6.632230 5.513669 30 C 7.537821 8.027481 9.414127 7.669851 6.301562 31 C 8.921741 9.365513 10.722727 8.981869 7.721683 32 H 1.094982 2.806175 2.643840 2.158786 2.117140 33 H 2.859314 1.092719 3.455257 4.190195 2.642759 34 H 2.721735 1.089870 2.897505 4.203613 3.034227 35 H 2.160695 4.172799 3.509405 1.090494 2.738303 36 H 2.170084 4.239826 2.690729 1.092343 3.443631 37 H 2.162210 4.697339 4.009988 1.092015 2.722321 38 H 3.227619 2.450272 2.685503 3.766772 3.750390 39 H 3.735662 3.917092 2.133652 3.578348 4.908652 40 H 5.159249 5.044452 3.426079 5.644767 6.480117 41 H 5.604431 5.735433 3.423563 5.339638 6.999262 42 H 4.942149 2.860752 3.752334 6.229794 5.529360 43 H 4.948823 5.364549 7.159262 5.825706 3.494256 44 H 6.457686 4.457045 4.797593 7.243224 7.037841 45 H 6.334160 6.888852 8.583799 6.863605 4.839090 46 H 4.581572 5.217788 6.174401 4.623693 3.728506 47 H 8.291675 8.766738 10.410578 8.612640 6.866393 48 H 7.060889 7.545648 8.551011 6.972873 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634776 6.767560 0.000000 19 C 1.383907 2.789598 7.992094 0.000000 20 C 2.756228 1.392130 8.107009 2.428115 0.000000 21 C 3.402625 4.184893 6.871052 4.129582 4.804667 22 C 6.652756 7.247261 1.368387 8.008421 8.521724 23 C 2.362364 2.386021 8.617317 1.386672 1.385383 24 C 7.911401 7.745877 1.475047 9.258588 9.117031 25 C 4.534743 4.152870 7.385238 5.131162 4.785222 26 C 9.126258 9.106661 2.508024 10.487699 10.473747 27 C 8.100014 7.516496 2.484482 9.396012 8.888732 28 C 10.322341 10.101151 3.778898 11.675163 11.479562 29 C 9.423550 8.688069 3.763899 10.701174 10.047574 30 C 10.454790 9.913676 4.266649 11.771445 11.286293 31 C 11.808801 11.139387 5.704548 13.109989 12.500607 32 H 2.766071 3.847353 4.314957 3.986229 4.812342 33 H 4.123163 4.470968 3.661001 5.449162 5.722548 34 H 2.941937 4.209916 4.682372 4.229709 5.209679 35 H 4.550443 3.773955 4.072071 5.566413 4.932716 36 H 3.379825 2.959406 5.335500 4.154879 3.803475 37 H 4.573624 4.590052 4.289803 5.531361 5.540833 38 H 3.962453 2.850666 4.918425 5.012225 4.164724 39 H 3.355144 1.083636 6.547203 3.873198 2.148269 40 H 2.153577 3.872235 8.656947 1.082684 3.413447 41 H 3.839271 2.167378 8.869559 3.400619 1.083205 42 H 3.336192 4.693510 7.096369 3.998074 5.204747 43 H 7.568381 8.282366 2.213758 8.915563 9.545273 44 H 5.408970 4.672107 8.125668 5.877822 5.187702 45 H 9.249594 9.498259 2.735426 10.614446 10.840277 46 H 7.331516 6.551552 2.673655 8.582547 7.912749 47 H 11.258264 11.134490 4.655108 12.620048 12.511606 48 H 9.762785 8.772003 4.633949 10.984688 10.096540 21 22 23 24 25 21 C 0.000000 22 C 6.838779 0.000000 23 C 4.756428 8.826552 0.000000 24 C 7.935936 2.536607 9.768552 0.000000 25 C 2.091641 7.702870 5.217594 8.163977 0.000000 26 C 9.019603 3.022337 11.072347 1.401398 9.329246 27 C 8.102183 3.766834 9.714427 1.400883 7.982223 28 C 10.096193 4.404153 12.175171 2.421992 10.203726 29 C 9.283170 4.948127 10.949269 2.422092 8.983904 30 C 10.214335 5.202875 12.118761 2.791740 10.045956 31 C 11.476802 6.616593 13.395767 4.229655 11.165080 32 H 4.769656 4.230352 4.839216 5.697247 5.924820 33 H 3.245554 3.817819 6.101950 4.694144 3.888760 34 H 2.642638 4.446211 5.187801 5.973779 4.134747 35 H 6.321485 4.870489 5.692984 4.864242 6.511053 36 H 5.984278 5.798386 4.301793 6.375714 6.461952 37 H 6.875043 4.677483 5.930378 5.330671 7.535839 38 H 3.770734 5.622579 5.056351 5.623920 3.250717 39 H 4.679951 7.217285 3.372181 7.354283 4.237082 40 H 4.581972 8.525217 2.163095 9.987334 5.830073 41 H 5.641255 9.388979 2.141594 9.781062 5.299137 42 H 1.081186 6.863205 4.882306 8.275291 3.152559 43 H 7.558645 1.079931 9.797248 2.941660 8.489006 44 H 3.136003 8.552048 5.751030 8.775847 1.080514 45 H 9.163820 2.726648 11.317422 2.162043 9.695349 46 H 7.457062 4.031384 8.803732 2.146765 7.220735 47 H 10.970461 5.067831 13.169756 3.406303 11.140322 48 H 9.612565 5.890392 11.101032 3.406751 9.088390 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152854 8.075671 7.531881 8.391886 33 H 5.793936 4.974012 6.893678 6.218413 7.075057 34 H 7.004440 6.441775 8.236997 7.763119 8.570162 35 H 6.184705 4.663352 7.125251 5.846768 6.979264 36 H 7.651422 6.350116 8.709241 7.585761 8.679483 37 H 6.461362 5.534606 7.555052 6.775393 7.690690 38 H 6.962708 5.268626 7.825763 6.358737 7.562011 39 H 8.745073 6.945778 9.631634 8.025423 9.311114 40 H 11.158237 10.231456 12.394063 11.563454 12.578614 41 H 11.162335 9.422305 12.094424 10.502084 11.793540 42 H 9.289206 8.602826 10.445377 9.838476 10.693783 43 H 2.915830 4.304332 4.246503 5.302460 5.276729 44 H 9.947847 8.450108 10.721528 9.342871 10.443845 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400754 3.328661 0.000000 34 H 9.948894 2.561727 1.782501 0.000000 35 H 8.227843 3.061641 4.270737 4.700122 0.000000 36 H 9.964105 2.502125 4.748380 4.521425 1.777446 37 H 9.003290 2.487969 4.909414 4.831386 1.774742 38 H 8.742576 4.038741 2.568723 3.507330 3.451257 39 H 10.468107 4.301940 4.513875 4.670643 3.444758 40 H 13.943651 4.520842 6.127500 4.696106 6.452401 41 H 12.943720 5.786626 6.577095 6.217062 5.484009 42 H 12.002927 4.678401 3.636189 2.534511 6.707340 43 H 6.618758 5.166373 4.632639 5.208050 5.933089 44 H 11.474886 6.864970 4.778421 5.186550 7.124948 45 H 4.587305 6.825601 5.997862 7.008134 6.640112 46 H 4.600529 5.593203 4.470877 5.942141 3.822988 47 H 2.674482 8.950908 7.788093 9.076869 8.139964 48 H 2.673190 8.068387 6.704326 8.303109 6.075103 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964518 4.801579 0.000000 39 H 3.097189 4.633673 2.389006 0.000000 40 H 4.973737 6.199907 5.988067 4.955817 0.000000 41 H 4.461140 6.230687 4.723857 2.501634 4.297755 42 H 6.204826 6.991382 4.582107 5.345918 4.213246 43 H 6.842570 5.654553 6.600941 8.272244 9.366253 44 H 7.148840 8.296948 3.767699 4.597802 6.605409 45 H 7.951042 6.661127 7.482481 9.248836 11.197175 46 H 5.534227 4.945406 4.347661 5.924017 9.469612 47 H 9.689446 8.460548 8.859896 10.691186 13.301829 48 H 7.841354 7.199125 6.451483 8.004099 11.903510 41 42 43 44 45 41 H 0.000000 42 H 6.127519 0.000000 43 H 10.431395 7.514563 0.000000 44 H 5.501828 4.169017 9.341499 0.000000 45 H 11.600513 9.311703 2.266638 10.393257 0.000000 46 H 8.400500 8.025023 4.774356 7.656980 4.295509 47 H 13.147525 11.272858 4.702304 11.668635 2.461120 48 H 10.446440 10.258327 6.322359 9.332896 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617291 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911967953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000001012 -0.000003179 -0.000001907 2 9 0.000000536 -0.000002434 -0.000000097 3 9 -0.000000334 0.000001256 0.000000684 4 8 -0.000000368 0.000001426 0.000000722 5 7 0.000000050 -0.000001228 0.000003502 6 7 -0.000000035 -0.000000213 -0.000001775 7 7 -0.000000001 0.000000326 0.000004329 8 7 -0.000000108 -0.000001440 0.000005338 9 7 -0.000000594 0.000002628 -0.000001197 10 6 -0.000000163 0.000000003 0.000000212 11 6 0.000000170 -0.000000529 -0.000001641 12 6 0.000000132 -0.000001355 0.000001474 13 6 -0.000000099 0.000000312 0.000000441 14 6 -0.000000051 0.000001067 -0.000002718 15 6 0.000000477 -0.000000998 -0.000001674 16 6 0.000000188 -0.000000834 -0.000000027 17 6 -0.000000318 0.000001947 0.000000892 18 6 0.000000137 -0.000001265 -0.000001638 19 6 0.000000234 -0.000000641 0.000000395 20 6 -0.000000523 0.000002288 0.000000767 21 6 0.000000203 -0.000001977 0.000003575 22 6 0.000000586 -0.000002694 -0.000001767 23 6 -0.000000317 0.000000948 0.000000698 24 6 0.000000283 -0.000000285 -0.000001640 25 6 -0.000000691 0.000000275 0.000005178 26 6 0.000000553 -0.000001101 -0.000001964 27 6 -0.000000195 0.000001388 -0.000001280 28 6 0.000000184 -0.000000396 -0.000001931 29 6 -0.000000424 0.000002137 -0.000001083 30 6 -0.000000303 0.000001195 -0.000001324 31 6 -0.000000156 0.000002241 -0.000001399 32 1 0.000000440 -0.000001438 -0.000001895 33 1 0.000000232 -0.000001448 0.000001567 34 1 0.000000526 -0.000002550 0.000001046 35 1 -0.000000302 0.000001985 -0.000002373 36 1 -0.000000149 0.000001481 -0.000002665 37 1 0.000000105 0.000000646 -0.000004007 38 1 -0.000000432 0.000001523 0.000001864 39 1 -0.000000707 0.000002944 0.000000839 40 1 0.000000324 -0.000001618 0.000000105 41 1 -0.000000829 0.000003494 0.000001021 42 1 0.000000510 -0.000003128 0.000003366 43 1 0.000000894 -0.000003747 -0.000002109 44 1 -0.000000583 0.000001054 0.000006246 45 1 0.000000651 -0.000002362 -0.000002496 46 1 -0.000000393 0.000001947 -0.000000783 47 1 0.000000328 -0.000000991 -0.000002292 48 1 -0.000000680 0.000003334 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000117 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 3.27D-11 DEPred=-9.49D-12 R=-3.45D+00 Trust test=-3.45D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.13319818D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00001 -0.00001 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02899 -0.00000 0.00000 -0.00004 -0.00004 3.02896 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00003 -0.00003 -1.01978 D11 1.05771 -0.00000 0.00000 -0.00003 -0.00003 1.05768 D12 3.12697 -0.00000 0.00000 -0.00003 -0.00003 3.12694 D13 1.96672 -0.00000 0.00000 -0.00008 -0.00008 1.96665 D14 -2.23900 -0.00000 0.00000 -0.00008 -0.00008 -2.23908 D15 -0.16973 -0.00000 0.00000 -0.00008 -0.00008 -0.16982 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00000 0.00004 0.00004 -3.01908 D19 0.12974 0.00000 0.00000 0.00004 0.00004 0.12979 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14051 0.00000 0.00000 0.00001 0.00001 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00002 -0.00002 -0.92973 D31 1.22384 -0.00000 0.00000 -0.00003 -0.00003 1.22381 D32 -3.00987 -0.00000 0.00000 -0.00002 -0.00002 -3.00990 D33 -2.99580 -0.00000 0.00000 -0.00003 -0.00003 -2.99582 D34 -0.84226 -0.00000 0.00000 -0.00003 -0.00003 -0.84228 D35 1.20722 -0.00000 0.00000 -0.00002 -0.00002 1.20719 D36 1.16424 -0.00000 0.00000 -0.00003 -0.00003 1.16421 D37 -2.96541 -0.00000 0.00000 -0.00003 -0.00003 -2.96543 D38 -0.91593 -0.00000 0.00000 -0.00002 -0.00002 -0.91596 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 0.00000 -0.00001 -0.00001 -3.04300 D49 0.09975 -0.00000 0.00000 -0.00002 -0.00002 0.09973 D50 1.18183 -0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00002 -0.00002 -1.95864 D52 -0.93699 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00002 -0.00002 2.20572 D54 1.10591 0.00000 0.00000 -0.00001 -0.00001 1.10590 D55 -0.99528 0.00000 0.00000 -0.00001 -0.00001 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00001 -0.00001 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00001 -0.00001 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00001 -0.00001 3.11856 D59 1.02635 -0.00000 0.00000 -0.00001 -0.00001 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00001 -0.00001 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00001 -0.00001 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00001 -0.00001 -1.03935 D63 1.86190 -0.00000 0.00000 -0.00002 -0.00002 1.86188 D64 -1.28325 -0.00000 0.00000 -0.00002 -0.00002 -1.28327 D65 -2.25644 -0.00000 0.00000 -0.00002 -0.00002 -2.25645 D66 0.88161 -0.00000 0.00000 -0.00003 -0.00003 0.88158 D67 -0.17299 -0.00000 0.00000 -0.00002 -0.00002 -0.17301 D68 2.96505 -0.00000 0.00000 -0.00003 -0.00003 2.96503 D69 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00001 0.00001 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13592 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12671 D87 3.13892 0.00000 0.00000 0.00001 0.00001 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18416 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00001 -0.00001 -3.13353 D102 0.02096 -0.00000 0.00000 -0.00001 -0.00001 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 0.00001 0.00001 3.13524 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-9.468787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758495 -1.549743 2.613170 2 9 0 -3.555815 -0.925803 1.739876 3 9 0 -6.938333 -0.987079 -1.492594 4 8 0 -0.783345 0.307743 -1.220936 5 7 0 -2.204914 2.004749 0.785085 6 7 0 1.569479 -1.036491 0.238555 7 7 0 -1.995510 2.742886 -0.324556 8 7 0 -3.831133 3.466032 0.764868 9 7 0 8.697619 0.778725 -1.731876 10 6 0 -1.506805 -0.179084 -0.116092 11 6 0 -0.867418 -1.537298 0.291565 12 6 0 -1.388693 0.834281 1.047784 13 6 0 -2.976210 -0.397387 -0.489820 14 6 0 -0.783720 -2.490926 -0.902929 15 6 0 0.499041 -1.348811 0.899842 16 6 0 -3.934695 -0.765141 0.452706 17 6 0 -3.419977 -0.236686 -1.803080 18 6 0 2.669543 -0.932267 1.066363 19 6 0 -5.270000 -0.969439 0.152002 20 6 0 -4.751611 -0.432615 -2.158590 21 6 0 -3.308008 2.438332 1.413179 22 6 0 2.416836 -1.173145 2.389466 23 6 0 -5.651463 -0.795733 -1.169804 24 6 0 3.974375 -0.574137 0.479062 25 6 0 -2.994530 3.608081 -0.292217 26 6 0 5.158484 -0.666095 1.222934 27 6 0 4.034989 -0.132637 -0.849048 28 6 0 6.375845 -0.316999 0.660348 29 6 0 5.247874 0.217470 -1.423066 30 6 0 6.421646 0.126933 -0.666875 31 6 0 7.682365 0.487955 -1.256668 32 1 0 -1.519050 -1.968836 1.058465 33 1 0 -0.344524 1.144809 1.133339 34 1 0 -1.720182 0.407371 1.994187 35 1 0 -0.125941 -2.073279 -1.665867 36 1 0 -1.773972 -2.651220 -1.335273 37 1 0 -0.383409 -3.454965 -0.582187 38 1 0 -1.027219 1.242357 -1.341071 39 1 0 -2.694780 0.040928 -2.558914 40 1 0 -5.980314 -1.250668 0.919184 41 1 0 -5.092928 -0.308884 -3.179142 42 1 0 -3.676225 1.985174 2.323139 43 1 0 3.096219 -1.142888 3.228379 44 1 0 -3.115947 4.364881 -1.053810 45 1 0 5.135642 -1.024011 2.246406 46 1 0 3.118276 -0.065556 -1.422790 47 1 0 7.289917 -0.391370 1.238452 48 1 0 5.291625 0.561299 -2.450374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445808 0.000000 3 F 8.741570 4.679107 0.000000 4 O 4.530772 4.239650 6.295573 0.000000 5 N 4.975751 3.365218 6.045173 2.987442 0.000000 6 N 2.561234 5.341803 8.682292 3.077801 4.877897 7 N 5.885698 4.489511 6.301465 2.864046 1.349074 8 N 7.045488 4.507178 5.880564 4.817387 2.186400 9 N 9.345100 12.849324 15.737164 9.506396 11.256263 10 C 3.802520 2.863677 5.661194 1.407507 2.463454 11 C 2.834360 3.114324 6.351534 2.387237 3.818188 12 C 3.569932 2.876335 6.369410 2.406403 1.450939 13 C 4.990440 2.363621 4.129372 2.416692 2.826755 14 C 3.953126 4.137455 6.363059 2.816678 5.008021 15 C 1.744473 4.162505 7.821069 2.981003 4.309397 16 C 5.225824 1.351358 3.585427 3.726012 3.282517 17 C 6.219888 3.611906 3.610862 2.754473 3.633044 18 C 2.534955 6.261688 9.942965 4.323401 5.697852 19 C 6.537342 2.337023 2.342722 4.862738 4.317562 20 C 7.374208 4.107456 2.352177 4.144208 4.592563 21 C 5.820753 3.389033 5.775485 4.225150 1.341385 22 C 1.715216 6.012962 10.130361 5.046701 5.833834 23 C 7.481108 3.588160 1.340464 4.991878 4.852112 24 C 3.980968 7.643106 11.097078 5.128704 6.702829 25 C 7.009252 5.000054 6.173329 4.079717 2.086803 26 C 4.698244 8.733480 12.402020 6.498168 7.845046 27 C 4.972984 8.059277 11.025336 4.852688 6.795234 28 C 6.073532 10.008690 13.503759 7.428562 8.890191 29 C 6.290371 9.424235 12.245791 6.035280 7.975860 30 C 6.755829 10.317481 13.431749 7.228524 8.947173 31 C 8.189495 11.716427 14.696809 8.467703 10.209196 32 H 2.789257 2.387603 6.069627 3.304503 4.041599 33 H 3.266062 3.868812 7.410721 2.536898 2.078901 34 H 3.218272 2.282887 6.428937 3.350315 2.061191 35 H 4.400736 4.967879 6.900619 2.509862 5.192264 36 H 4.818385 3.950768 5.428144 3.122480 5.134168 37 H 3.891544 4.674698 7.063026 3.837437 5.915724 38 H 5.159518 4.537284 6.319384 0.973350 2.547302 39 H 6.419174 4.489492 4.494617 2.348395 3.908823 40 H 6.954896 2.580168 2.608439 5.832431 4.986921 41 H 8.326450 5.190380 2.590350 4.773605 5.422972 42 H 5.678600 2.971276 5.833991 4.872679 2.128556 43 H 2.451320 6.819995 11.090721 6.078795 6.631690 44 H 7.964974 5.999124 6.591407 4.682876 3.127577 45 H 4.423836 8.706758 12.639714 6.987878 8.074194 46 H 4.905135 7.435453 10.098983 3.924633 6.123498 47 H 6.774301 10.870462 14.500227 8.468466 9.802996 48 H 7.116547 9.901861 12.364736 6.203311 8.291552 6 7 8 9 10 6 N 0.000000 7 N 5.225891 0.000000 8 N 7.050981 2.253730 0.000000 9 N 7.614985 10.962732 13.054692 0.000000 10 C 3.213167 2.969882 4.411968 10.375858 0.000000 11 C 2.488390 4.469024 5.834461 10.047299 1.555553 12 C 3.592411 2.427822 3.601621 10.462470 1.547729 13 C 4.647825 3.293995 4.151041 11.798485 1.531823 14 C 2.992643 5.403308 6.895913 10.063477 2.546876 15 C 1.296411 4.946101 6.476985 8.869557 2.534521 16 C 5.515018 4.082993 4.243937 12.912447 2.561571 17 C 5.450012 3.618424 4.524768 12.160274 2.551367 18 C 1.380677 6.099519 7.854599 6.862605 4.405379 19 C 6.840355 4.973002 4.703121 14.202094 3.854630 20 C 6.787279 4.587328 4.959167 13.510412 3.842505 21 C 6.102788 2.198892 1.322927 12.521212 3.526169 22 C 2.315838 6.493844 7.949742 7.761668 4.760350 23 C 7.360940 5.157738 5.021871 14.446141 4.320735 24 C 2.460719 6.876625 8.793782 5.387720 5.527531 25 C 6.533295 1.321987 1.355549 12.115454 4.072710 26 C 3.739940 8.074373 9.904418 4.831552 6.815881 27 C 2.842283 6.701540 8.799490 4.832193 5.590247 28 C 4.878189 8.967302 10.885984 3.509129 7.921997 29 C 4.226581 7.749262 9.887799 3.508720 6.891380 30 C 5.071181 8.820935 10.877451 2.595981 7.953448 31 C 6.475106 9.980721 12.063009 1.158064 9.283678 32 H 3.328743 4.933567 5.913520 10.941455 2.140781 33 H 3.036794 2.721225 4.204794 9.492304 2.159784 34 H 3.998607 3.302576 3.914428 11.070323 2.200622 35 H 2.752490 5.337588 7.093722 9.273268 2.810082 36 H 4.032734 5.492451 6.786994 11.026153 2.769339 37 H 3.215027 6.409259 7.848666 10.085186 3.494375 38 H 3.798843 2.054867 4.152306 9.743724 1.936769 39 H 5.212539 3.575180 4.906136 11.446183 2.725265 40 H 7.583436 5.777026 5.185562 15.052850 4.715122 41 H 7.523147 5.201535 5.603333 13.908870 4.717988 42 H 6.402606 3.226333 2.155260 13.077106 3.916663 43 H 3.358765 7.324499 8.677513 7.724792 5.770808 44 H 7.266240 2.101917 2.151048 12.364491 4.910832 45 H 4.092571 8.464791 10.136986 5.635980 7.100521 46 H 2.470132 5.936688 8.096434 5.651320 4.807465 47 H 5.842892 9.923997 11.780560 3.489068 8.902930 48 H 4.861856 7.898149 10.099503 3.487738 7.226042 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902341 3.059506 0.000000 15 C 1.507560 2.889864 3.861830 2.489957 0.000000 16 C 3.167078 3.065028 1.393661 3.839885 4.494287 17 C 3.548899 3.660670 1.395495 3.583534 4.888896 18 C 3.671030 4.426095 5.880674 4.269959 2.216375 19 C 4.441246 4.372685 2.449622 4.853298 5.829667 20 C 4.723404 4.816127 2.436818 4.643004 6.145141 21 C 4.797930 2.527897 3.431152 6.002830 5.394403 22 C 3.914093 4.506875 6.162552 4.777026 2.434704 23 C 5.056936 5.074036 2.788912 5.161377 6.512911 24 C 4.940221 5.574009 7.020015 5.312574 3.585404 25 C 5.598244 3.473944 4.010382 6.516021 6.180357 26 C 6.159378 6.719176 8.317390 6.569558 4.720265 27 C 5.225674 5.826596 7.025387 5.365109 4.128030 28 C 7.354589 7.858981 9.422860 7.643897 5.971500 29 C 6.589079 7.108415 8.299672 6.632200 5.513669 30 C 7.537819 8.027564 9.414136 7.669824 6.301561 31 C 8.921740 9.365603 10.722738 8.981840 7.721683 32 H 1.094982 2.806166 2.643852 2.158785 2.117140 33 H 2.859318 1.092719 3.455255 4.190208 2.642775 34 H 2.721740 1.089870 2.897505 4.203614 3.034257 35 H 2.160695 4.172810 3.509378 1.090494 2.738306 36 H 2.170084 4.239825 2.690712 1.092343 3.443630 37 H 2.162210 4.697342 4.009979 1.092015 2.722317 38 H 3.227618 2.450269 2.685509 3.766784 3.750375 39 H 3.735676 3.917083 2.133653 3.578368 4.908651 40 H 5.159241 5.044456 3.426079 5.644725 6.480127 41 H 5.604440 5.735424 3.423563 5.339637 6.999262 42 H 4.942115 2.860750 3.752247 6.229732 5.529383 43 H 4.948823 5.364571 7.159272 5.825705 3.494256 44 H 6.457680 4.457044 4.797584 7.243213 7.037838 45 H 6.334161 6.888896 8.583807 6.863600 4.839091 46 H 4.581571 5.217874 6.174408 4.623662 3.728506 47 H 8.291674 8.766803 10.410588 8.612623 6.866393 48 H 7.060888 7.545745 8.551020 6.972839 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634792 6.767554 0.000000 19 C 1.383907 2.789598 7.992107 0.000000 20 C 2.756228 1.392130 8.107003 2.428115 0.000000 21 C 3.402571 4.184804 6.871123 4.129514 4.804567 22 C 6.652778 7.247260 1.368388 8.008445 8.521728 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911420 7.745868 1.475048 9.258601 9.117021 25 C 4.534743 4.152824 7.385271 5.131158 4.785175 26 C 9.126279 9.106654 2.508025 10.487716 10.473739 27 C 8.100031 7.516483 2.484483 9.396018 8.888714 28 C 10.322363 10.101141 3.778899 11.675178 11.479549 29 C 9.423567 8.688055 3.763900 10.701180 10.047552 30 C 10.454810 9.913663 4.266649 11.771456 11.286274 31 C 11.808822 11.139374 5.704549 13.110000 12.500586 32 H 2.766074 3.847376 4.314956 3.986238 4.812366 33 H 4.123166 4.470961 3.661056 5.449163 5.722541 34 H 2.941941 4.209911 4.682433 4.229711 5.209674 35 H 4.550404 3.773933 4.072066 5.566368 4.932685 36 H 3.379776 2.959417 5.335492 4.154827 3.803472 37 H 4.573597 4.590059 4.289782 5.531333 5.540834 38 H 3.962462 2.850669 4.918412 5.012235 4.164729 39 H 3.355144 1.083635 6.547190 3.873199 2.148268 40 H 2.153578 3.872235 8.656966 1.082684 3.413447 41 H 3.839270 2.167378 8.869548 3.400620 1.083205 42 H 3.336100 4.693400 7.096459 3.997961 5.204618 43 H 7.568409 8.282366 2.213759 8.915593 9.545280 44 H 5.408980 4.672072 8.125688 5.877831 5.187668 45 H 9.249615 9.498254 2.735427 10.614466 10.840273 46 H 7.331528 6.551539 2.673655 8.582549 7.912728 47 H 11.258287 11.134481 4.655109 12.620065 12.511595 48 H 9.762801 8.771988 4.633950 10.984691 10.096514 21 22 23 24 25 21 C 0.000000 22 C 6.838841 0.000000 23 C 4.756339 8.826567 0.000000 24 C 7.936034 2.536608 9.768552 0.000000 25 C 2.091640 7.702885 5.217569 8.164034 0.000000 26 C 9.019708 3.022338 11.072350 1.401398 9.329303 27 C 8.102293 3.766836 9.714419 1.400883 7.982304 28 C 10.096316 4.404155 12.175170 2.421991 10.203801 29 C 9.283298 4.948129 10.949258 2.422093 8.984001 30 C 10.214467 5.202876 12.118754 2.791739 10.046050 31 C 11.476948 6.616595 13.395758 4.229656 11.165188 32 H 4.769625 4.230354 4.839234 5.697246 5.924811 33 H 3.245574 3.817837 6.101948 4.694224 3.888760 34 H 2.642643 4.446257 5.187799 5.973855 4.134749 35 H 6.321448 4.870492 5.692942 4.864230 6.511034 36 H 5.984213 5.798384 4.301761 6.375701 6.461933 37 H 6.875006 4.677477 5.930363 5.330637 7.535825 38 H 3.770709 5.622551 5.056360 5.623920 3.250701 39 H 4.679864 7.217275 3.372181 7.354266 4.237021 40 H 4.581919 8.525249 2.163095 9.987353 5.830081 41 H 5.641149 9.388978 2.141594 9.781043 5.299078 42 H 1.081186 6.863292 4.882177 8.275408 3.152558 43 H 7.558717 1.079931 9.797268 2.941662 8.489024 44 H 3.136002 8.552050 5.751020 8.775891 1.080514 45 H 9.163913 2.726648 11.317430 2.162044 9.695390 46 H 7.457164 4.031385 8.803720 2.146765 7.220817 47 H 10.970586 5.067832 13.169757 3.406303 11.140395 48 H 9.612699 5.890395 11.101016 3.406752 9.088503 26 27 28 29 30 26 C 0.000000 27 C 2.416595 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437917 32 H 6.805413 6.152852 8.075669 7.531878 8.391883 33 H 5.794005 4.974119 6.893762 6.218527 7.075160 34 H 7.004513 6.441863 8.237080 7.763214 8.570254 35 H 6.184698 4.663328 7.125238 5.846740 6.979242 36 H 7.651411 6.350095 8.709225 7.585737 8.679461 37 H 6.461333 5.534557 7.555013 6.775337 7.690639 38 H 6.962703 5.268648 7.825767 6.358766 7.562030 39 H 8.745056 6.945758 9.631614 8.025401 9.311091 40 H 11.158262 10.231468 12.394087 11.563467 12.578632 41 H 11.162317 9.422276 12.094400 10.502049 11.793508 42 H 9.289336 8.602949 10.445525 9.838616 10.693935 43 H 2.915832 4.304336 4.246506 5.302465 5.276733 44 H 9.947888 8.450176 10.721588 9.342958 10.443926 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400865 3.328649 0.000000 34 H 9.948992 2.561716 1.782501 0.000000 35 H 8.227819 3.061641 4.270764 4.700131 0.000000 36 H 9.964080 2.502122 4.748389 4.521414 1.777446 37 H 9.003235 2.487971 4.909425 4.831388 1.774742 38 H 8.742602 4.038741 2.568714 3.507328 3.451266 39 H 10.468085 4.301967 4.513866 4.670637 3.444754 40 H 13.943670 4.520845 6.127504 4.696110 6.452353 41 H 12.943684 5.786653 6.577086 6.217055 5.483981 42 H 12.003093 4.678354 3.636217 2.534517 6.707289 43 H 6.618763 5.166375 4.632652 5.208095 5.933093 44 H 11.474983 6.864965 4.778417 5.186552 7.124931 45 H 4.587305 6.825601 5.997909 7.008195 6.640113 46 H 4.600530 5.593201 4.470991 5.942228 3.822955 47 H 2.674481 8.950905 7.788170 9.076950 8.139954 48 H 2.673191 8.068384 6.704450 8.303208 6.075070 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964545 4.801586 0.000000 39 H 3.097232 4.633697 2.389003 0.000000 40 H 4.973674 6.199870 5.988078 4.955817 0.000000 41 H 4.461151 6.230696 4.723859 2.501633 4.297754 42 H 6.204732 6.991328 4.582079 5.345818 4.213145 43 H 6.842568 5.654549 6.600910 8.272233 9.366293 44 H 7.148832 8.296938 3.767686 4.597749 6.605429 45 H 7.951037 6.661110 7.482464 9.248821 11.197204 46 H 5.534204 4.945351 4.347694 5.923997 9.469619 47 H 9.689430 8.460512 8.859896 10.691166 13.301856 48 H 7.841325 7.199062 6.451525 8.004075 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127385 0.000000 43 H 10.431396 7.514668 0.000000 44 H 5.501779 4.169017 9.341502 0.000000 45 H 11.600501 9.311825 2.266638 10.393281 0.000000 46 H 8.400468 8.025131 4.774358 7.657052 4.295509 47 H 13.147502 11.273011 4.702307 11.668693 2.461119 48 H 10.446399 10.258469 6.322364 9.333000 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484416 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894096 0.0617287 0.0598151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906970434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000002 -0.000003 -0.000004 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2294 1052. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000393 -0.000003066 -0.000002074 2 9 0.000000383 -0.000002424 -0.000000172 3 9 -0.000000355 0.000001287 0.000000699 4 8 -0.000000248 0.000001432 0.000000654 5 7 -0.000000304 -0.000001038 0.000002380 6 7 0.000000749 -0.000000158 -0.000001274 7 7 -0.000000347 -0.000000092 0.000003494 8 7 -0.000000022 -0.000001159 0.000005101 9 7 -0.000000273 0.000002897 -0.000001354 10 6 0.000000246 -0.000000100 0.000000476 11 6 -0.000000007 -0.000000207 -0.000001431 12 6 0.000000416 -0.000001200 0.000001506 13 6 -0.000000443 0.000000399 0.000000331 14 6 -0.000000090 0.000000833 -0.000002826 15 6 -0.000000024 -0.000001213 -0.000001591 16 6 0.000000344 -0.000000880 0.000000544 17 6 -0.000000578 0.000001950 0.000000587 18 6 0.000000612 -0.000000917 -0.000001717 19 6 -0.000000011 -0.000000578 0.000000138 20 6 -0.000000563 0.000002249 0.000000834 21 6 0.000000505 -0.000002156 0.000004603 22 6 0.000001033 -0.000002840 -0.000002359 23 6 -0.000000123 0.000000984 0.000000582 24 6 -0.000000129 -0.000000338 -0.000001685 25 6 -0.000000048 0.000000096 0.000005761 26 6 0.000000098 -0.000001146 -0.000002213 27 6 -0.000000285 0.000001229 -0.000000867 28 6 0.000000240 -0.000000251 -0.000001931 29 6 -0.000000367 0.000001991 -0.000000797 30 6 0.000000103 0.000001400 -0.000001623 31 6 -0.000000856 0.000001847 -0.000001065 32 1 0.000000430 -0.000001408 -0.000001941 33 1 0.000000152 -0.000001392 0.000001690 34 1 0.000000393 -0.000002714 0.000001003 35 1 -0.000000212 0.000002080 -0.000002446 36 1 -0.000000118 0.000001464 -0.000002651 37 1 0.000000129 0.000000710 -0.000004026 38 1 -0.000000437 0.000001613 0.000001902 39 1 -0.000000607 0.000002844 0.000000908 40 1 0.000000371 -0.000001590 0.000000218 41 1 -0.000000811 0.000003469 0.000001108 42 1 0.000000241 -0.000003185 0.000003658 43 1 0.000000965 -0.000003677 -0.000002181 44 1 -0.000000595 0.000000981 0.000006236 45 1 0.000000665 -0.000002406 -0.000002486 46 1 -0.000000309 0.000001956 -0.000000776 47 1 0.000000384 -0.000000994 -0.000002301 48 1 -0.000000690 0.000003419 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000122 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= 3.00D-11 DEPred=-9.47D-11 R=-3.17D-01 Trust test=-3.17D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.05718758D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52386 0.47614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 0.00000 1.89915 A23 1.87770 0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14164 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00001 -0.00000 -0.00001 -2.90086 D6 -0.82199 -0.00000 -0.00001 -0.00000 -0.00001 -0.82199 D7 1.30000 -0.00000 -0.00001 -0.00000 -0.00001 1.30000 D8 3.02896 0.00000 0.00002 0.00000 0.00002 3.02898 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 0.00002 -0.00000 0.00002 -1.01977 D11 1.05768 0.00000 0.00002 0.00000 0.00002 1.05770 D12 3.12694 0.00000 0.00002 0.00000 0.00002 3.12696 D13 1.96665 0.00000 0.00004 0.00000 0.00004 1.96669 D14 -2.23908 0.00000 0.00004 0.00000 0.00004 -2.23903 D15 -0.16982 0.00000 0.00004 0.00000 0.00004 -0.16977 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01908 -0.00000 -0.00002 -0.00000 -0.00002 -3.01910 D19 0.12979 -0.00000 -0.00002 -0.00000 -0.00002 0.12976 D20 -0.00441 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00001 -0.00000 0.00001 -0.92972 D31 1.22381 0.00000 0.00001 -0.00000 0.00001 1.22382 D32 -3.00990 -0.00000 0.00001 -0.00000 0.00001 -3.00989 D33 -2.99582 0.00000 0.00001 -0.00000 0.00001 -2.99581 D34 -0.84228 0.00000 0.00001 -0.00000 0.00001 -0.84227 D35 1.20719 0.00000 0.00001 -0.00000 0.00001 1.20720 D36 1.16421 0.00000 0.00001 -0.00000 0.00001 1.16422 D37 -2.96543 0.00000 0.00001 -0.00000 0.00001 -2.96542 D38 -0.91596 0.00000 0.00001 -0.00000 0.00001 -0.91595 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04300 0.00000 0.00001 -0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00001 -0.00000 0.00001 0.09974 D50 1.18182 0.00000 0.00001 -0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00001 -0.00000 0.00001 -1.95864 D52 -0.93701 0.00000 0.00001 -0.00000 0.00001 -0.93700 D53 2.20572 0.00000 0.00001 -0.00000 0.00001 2.20572 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 -0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 -0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86188 -0.00000 0.00001 -0.00001 0.00000 1.86188 D64 -1.28327 0.00000 0.00001 -0.00001 0.00000 -1.28327 D65 -2.25645 -0.00000 0.00001 -0.00001 0.00000 -2.25645 D66 0.88158 0.00000 0.00001 -0.00001 0.00000 0.88159 D67 -0.17301 0.00000 0.00001 -0.00001 0.00000 -0.17301 D68 2.96503 0.00000 0.00001 -0.00001 0.00001 2.96503 D69 0.00755 0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12671 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00710 D89 -2.95749 -0.00000 0.00000 0.00001 0.00001 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00000 0.00001 0.19219 D92 -2.94935 0.00000 0.00001 0.00000 0.00001 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13353 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.103645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758486 -1.549753 2.613164 2 9 0 -3.555813 -0.925790 1.739878 3 9 0 -6.938343 -0.987081 -1.492579 4 8 0 -0.783350 0.307729 -1.220953 5 7 0 -2.204902 2.004746 0.785071 6 7 0 1.569476 -1.036497 0.238552 7 7 0 -1.995513 2.742870 -0.324581 8 7 0 -3.831089 3.466064 0.764891 9 7 0 8.697613 0.778754 -1.731858 10 6 0 -1.506806 -0.179093 -0.116103 11 6 0 -0.867421 -1.537306 0.291555 12 6 0 -1.388684 0.834275 1.047768 13 6 0 -2.976215 -0.397393 -0.489823 14 6 0 -0.783722 -2.490935 -0.902938 15 6 0 0.499036 -1.348820 0.899835 16 6 0 -3.934697 -0.765136 0.452709 17 6 0 -3.419985 -0.236703 -1.803083 18 6 0 2.669537 -0.932272 1.066362 19 6 0 -5.270003 -0.969432 0.152012 20 6 0 -4.751621 -0.432630 -2.158587 21 6 0 -3.307967 2.438358 1.413196 22 6 0 2.416829 -1.173153 2.389464 23 6 0 -5.651470 -0.795736 -1.169794 24 6 0 3.974369 -0.574137 0.479065 25 6 0 -2.994513 3.608087 -0.292219 26 6 0 5.158477 -0.666100 1.222937 27 6 0 4.034984 -0.132623 -0.849041 28 6 0 6.375838 -0.316998 0.660355 29 6 0 5.247868 0.217490 -1.423055 30 6 0 6.421640 0.126947 -0.666864 31 6 0 7.682358 0.487976 -1.256652 32 1 0 -1.519056 -1.968843 1.058455 33 1 0 -0.344514 1.144799 1.133319 34 1 0 -1.720172 0.407368 1.994174 35 1 0 -0.125940 -2.073289 -1.665875 36 1 0 -1.773973 -2.651229 -1.335284 37 1 0 -0.383412 -3.454975 -0.582194 38 1 0 -1.027226 1.242342 -1.341092 39 1 0 -2.694789 0.040901 -2.558922 40 1 0 -5.980315 -1.250652 0.919199 41 1 0 -5.092941 -0.308908 -3.179140 42 1 0 -3.676170 1.985214 2.323169 43 1 0 3.096210 -1.142895 3.228378 44 1 0 -3.115936 4.364883 -1.053814 45 1 0 5.135635 -1.024027 2.246405 46 1 0 3.118271 -0.065538 -1.422783 47 1 0 7.289910 -0.391373 1.238459 48 1 0 5.291620 0.561328 -2.450359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445799 0.000000 3 F 8.741561 4.679107 0.000000 4 O 4.530777 4.239651 6.295574 0.000000 5 N 4.975747 3.365213 6.045178 2.987442 0.000000 6 N 2.561234 5.341800 8.682294 3.077805 4.877886 7 N 5.885701 4.489498 6.301453 2.864042 1.349073 8 N 7.045476 4.507189 5.880620 4.817403 2.186399 9 N 9.345100 12.849313 15.737170 9.506394 11.256234 10 C 3.802520 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114329 6.351533 2.387237 3.818187 12 C 3.569929 2.876333 6.369412 2.406403 1.450939 13 C 4.990436 2.363622 4.129371 2.416693 2.826756 14 C 3.953125 4.137468 6.363066 2.816674 5.008021 15 C 1.744473 4.162503 7.821068 2.981007 4.309392 16 C 5.225816 1.351358 3.585428 3.726013 3.282514 17 C 6.219884 3.611906 3.610862 2.754474 3.633051 18 C 2.534955 6.261681 9.942964 4.323406 5.697838 19 C 6.537333 2.337022 2.342722 4.862739 4.317562 20 C 7.374202 4.107457 2.352177 4.144209 4.592571 21 C 5.820738 3.389047 5.775533 4.225164 1.341384 22 C 1.715217 6.012952 10.130355 5.046708 5.833825 23 C 7.481100 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643098 11.097079 5.128706 6.702810 25 C 7.009249 5.000052 6.173348 4.079725 2.086802 26 C 4.698244 8.733471 12.402020 6.498172 7.845030 27 C 4.972983 8.059269 11.025340 4.852686 6.795208 28 C 6.073532 10.008681 13.503761 7.428565 8.890172 29 C 6.290370 9.424226 12.245798 6.035278 7.975832 30 C 6.755829 10.317472 13.431753 7.228525 8.947149 31 C 8.189495 11.716417 14.696814 8.467702 10.209169 32 H 2.789256 2.387609 6.069621 3.304503 4.041600 33 H 3.266062 3.868810 7.410723 2.536900 2.078901 34 H 3.218264 2.282882 6.428937 3.350314 2.061191 35 H 4.400735 4.967890 6.900631 2.509858 5.192262 36 H 4.818385 3.950787 5.428153 3.122473 5.134171 37 H 3.891543 4.674711 7.063031 3.837434 5.915724 38 H 5.159525 4.537282 6.319381 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348395 3.908832 40 H 6.954885 2.580167 2.608440 5.832431 4.986918 41 H 8.326444 5.190380 2.590350 4.773606 5.422982 42 H 5.678579 2.971306 5.834059 4.872696 2.128557 43 H 2.451321 6.819983 11.090714 6.078802 6.631680 44 H 7.964973 5.999119 6.591421 4.682884 3.127576 45 H 4.423837 8.706749 12.639711 6.987884 8.074184 46 H 4.905134 7.435446 10.098990 3.924628 6.123469 47 H 6.774302 10.870452 14.500228 8.468470 9.802980 48 H 7.116546 9.901852 12.364744 6.203306 8.291520 6 7 8 9 10 6 N 0.000000 7 N 5.225885 0.000000 8 N 7.050971 2.253730 0.000000 9 N 7.614984 10.962715 13.054645 0.000000 10 C 3.213165 2.969876 4.411985 10.375851 0.000000 11 C 2.488390 4.469018 5.834474 10.047298 1.555552 12 C 3.592399 2.427822 3.601621 10.462447 1.547728 13 C 4.647826 3.293984 4.151074 11.798483 1.531824 14 C 2.992646 5.403300 6.895936 10.063483 2.546876 15 C 1.296411 4.946099 6.476982 8.869557 2.534520 16 C 5.515017 4.082979 4.243965 12.912442 2.561572 17 C 5.450015 3.618417 4.524818 12.160279 2.551367 18 C 1.380677 6.099515 7.854577 6.862604 4.405377 19 C 6.840355 4.972988 4.703160 14.202092 3.854631 20 C 6.787282 4.587320 4.959225 13.510419 3.842506 21 C 6.102774 2.198893 1.322927 12.521166 3.526186 22 C 2.315838 6.493846 7.949720 7.761667 4.760350 23 C 7.360942 5.157726 5.021925 14.446145 4.320736 24 C 2.460718 6.876618 8.793753 5.387720 5.527527 25 C 6.533290 1.321987 1.355548 12.115424 4.072717 26 C 3.739939 8.074371 9.904387 4.831552 6.815879 27 C 2.842283 6.701524 8.799456 4.832192 5.590240 28 C 4.878188 8.967297 10.885947 3.509129 7.921993 29 C 4.226581 7.749243 9.887761 3.508719 6.891373 30 C 5.071181 8.820923 10.877411 2.595980 7.953443 31 C 6.475105 9.980706 12.062965 1.158064 9.283672 32 H 3.328744 4.933562 5.913535 10.941455 2.140781 33 H 3.036777 2.721232 4.204785 9.492275 2.159784 34 H 3.998593 3.302576 3.914425 11.070297 2.200621 35 H 2.752492 5.337580 7.093742 9.273273 2.810082 36 H 4.032737 5.492441 6.787027 11.026157 2.769339 37 H 3.215032 6.409252 7.848687 10.085197 3.494375 38 H 3.798847 2.054863 4.152319 9.743721 1.936768 39 H 5.212542 3.575178 4.906185 11.446190 2.725264 40 H 7.583435 5.777011 5.185595 15.052846 4.715123 41 H 7.523151 5.201530 5.603397 13.908882 4.717988 42 H 6.402590 3.226334 2.155260 13.077051 3.916684 43 H 3.358764 7.324502 8.677484 7.724790 5.770807 44 H 7.266237 2.101917 2.151048 12.364465 4.910837 45 H 4.092569 8.464795 10.136959 5.635981 7.100519 46 H 2.470134 5.936665 8.096403 5.651319 4.807457 47 H 5.842891 9.923995 11.780523 3.489069 8.902927 48 H 4.861856 7.898124 10.099462 3.487737 7.226033 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059511 0.000000 15 C 1.507560 2.889857 3.861830 2.489957 0.000000 16 C 3.167080 3.065027 1.393661 3.839896 4.494285 17 C 3.548896 3.660673 1.395495 3.583533 4.888895 18 C 3.671031 4.426081 5.880673 4.269962 2.216375 19 C 4.441248 4.372685 2.449622 4.853309 5.829665 20 C 4.723401 4.816130 2.436818 4.643005 6.145140 21 C 4.797942 2.527898 3.431184 6.002851 5.394398 22 C 3.914093 4.506866 6.162549 4.777027 2.434704 23 C 5.056935 5.074038 2.788912 5.161384 6.512910 24 C 4.940221 5.573992 7.020013 5.312577 3.585404 25 C 5.598249 3.473944 4.010394 6.516030 6.180357 26 C 6.159377 6.719162 8.317389 6.569559 4.720264 27 C 5.225674 5.826573 7.025386 5.365116 4.128030 28 C 7.354589 7.858965 9.422859 7.643899 5.971500 29 C 6.589079 7.108391 8.299671 6.632207 5.513669 30 C 7.537819 8.027543 9.414135 7.669830 6.301561 31 C 8.921740 9.365580 10.722737 8.981845 7.721682 32 H 1.094982 2.806168 2.643848 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190204 2.642769 34 H 2.721738 1.089870 2.897503 4.203613 3.034248 35 H 2.160695 4.172806 3.509386 1.090494 2.738305 36 H 2.170084 4.239825 2.690718 1.092343 3.443631 37 H 2.162210 4.697340 4.009982 1.092015 2.722317 38 H 3.227618 2.450271 2.685507 3.766780 3.750380 39 H 3.735670 3.917087 2.133652 3.578359 4.908650 40 H 5.159244 5.044455 3.426079 5.644738 6.480124 41 H 5.604436 5.735428 3.423563 5.339636 6.999261 42 H 4.942133 2.860751 3.752290 6.229762 5.529377 43 H 4.948824 5.364562 7.159269 5.825706 3.494257 44 H 6.457684 4.457044 4.797592 7.243220 7.037839 45 H 6.334159 6.888886 8.583805 6.863597 4.839090 46 H 4.581572 5.217848 6.174407 4.623672 3.728506 47 H 8.291673 8.766789 10.410587 8.612624 6.866393 48 H 7.060888 7.545718 8.551019 6.972848 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634788 6.767556 0.000000 19 C 1.383907 2.789598 7.992104 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402602 4.184848 6.871099 4.129552 4.804617 22 C 6.652772 7.247260 1.368387 8.008438 8.521726 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911415 7.745872 1.475047 9.258598 9.117024 25 C 4.534749 4.152848 7.385260 5.131167 4.785202 26 C 9.126274 9.106657 2.508024 10.487712 10.473742 27 C 8.100027 7.516488 2.484482 9.396017 8.888720 28 C 10.322358 10.101145 3.778898 11.675175 11.479554 29 C 9.423563 8.688060 3.763899 10.701179 10.047560 30 C 10.454806 9.913668 4.266649 11.771454 11.286281 31 C 11.808818 11.139379 5.704549 13.109998 12.500594 32 H 2.766073 3.847368 4.314957 3.986235 4.812358 33 H 4.123165 4.470965 3.661040 5.449163 5.722545 34 H 2.941938 4.209911 4.682416 4.229709 5.209674 35 H 4.550416 3.773938 4.072067 5.566381 4.932692 36 H 3.379792 2.959414 5.335494 4.154843 3.803472 37 H 4.573607 4.590056 4.289786 5.531343 5.540833 38 H 3.962458 2.850668 4.918418 5.012231 4.164727 39 H 3.355144 1.083636 6.547194 3.873198 2.148269 40 H 2.153577 3.872235 8.656961 1.082684 3.413447 41 H 3.839270 2.167378 8.869551 3.400619 1.083205 42 H 3.336148 4.693453 7.096428 3.998020 5.204681 43 H 7.568400 8.282365 2.213758 8.915584 9.545277 44 H 5.408981 4.672092 8.125682 5.877834 5.187690 45 H 9.249610 9.498256 2.735427 10.614460 10.840274 46 H 7.331525 6.551543 2.673655 8.582549 7.912735 47 H 11.258282 11.134485 4.655109 12.620061 12.511599 48 H 9.762798 8.771994 4.633949 10.984691 10.096523 21 22 23 24 25 21 C 0.000000 22 C 6.838815 0.000000 23 C 4.756386 8.826562 0.000000 24 C 7.936003 2.536607 9.768552 0.000000 25 C 2.091640 7.702876 5.217587 8.164018 0.000000 26 C 9.019675 3.022338 11.072350 1.401398 9.329289 27 C 8.102258 3.766834 9.714422 1.400883 7.982280 28 C 10.096278 4.404154 12.175171 2.421992 10.203782 29 C 9.283259 4.948128 10.949262 2.422092 8.983974 30 C 10.214427 5.202876 12.118757 2.791739 10.046026 31 C 11.476904 6.616594 13.395762 4.229655 11.165160 32 H 4.769640 4.230354 4.839228 5.697246 5.924816 33 H 3.245563 3.817828 6.101949 4.694202 3.888759 34 H 2.642640 4.446243 5.187799 5.973835 4.134748 35 H 6.321466 4.870491 5.692953 4.864233 6.511043 36 H 5.984244 5.798385 4.301771 6.375704 6.461946 37 H 6.875025 4.677479 5.930368 5.330643 7.535833 38 H 3.770721 5.622559 5.056356 5.623923 3.250709 39 H 4.679905 7.217277 3.372181 7.354271 4.237050 40 H 4.581951 8.525240 2.163095 9.987348 5.830086 41 H 5.641201 9.388978 2.141594 9.781049 5.299110 42 H 1.081186 6.863258 4.882242 8.275369 3.152559 43 H 7.558686 1.079931 9.797262 2.941661 8.489013 44 H 3.136003 8.552046 5.751032 8.775879 1.080514 45 H 9.163883 2.726648 11.317428 2.162044 9.695380 46 H 7.457131 4.031384 8.803724 2.146765 7.220791 47 H 10.970548 5.067832 13.169758 3.406303 11.140378 48 H 9.612658 5.890394 11.101022 3.406752 9.088471 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075669 7.531879 8.391884 33 H 5.793988 4.974089 6.893742 6.218496 7.075134 34 H 7.004496 6.441839 8.237061 7.763189 8.570232 35 H 6.184698 4.663335 7.125239 5.846747 6.979246 36 H 7.651411 6.350101 8.709227 7.585743 8.679465 37 H 6.461336 5.534569 7.555018 6.775350 7.690648 38 H 6.962709 5.268644 7.825771 6.358761 7.562029 39 H 8.745061 6.945765 9.631621 8.025409 9.311099 40 H 11.158255 10.231465 12.394081 11.563464 12.578628 41 H 11.162323 9.422285 12.094407 10.502060 11.793519 42 H 9.289293 8.602909 10.445477 9.838572 10.693887 43 H 2.915831 4.304334 4.246506 5.302462 5.276731 44 H 9.947879 8.450157 10.721575 9.342935 10.443907 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400837 3.328651 0.000000 34 H 9.948968 2.561718 1.782501 0.000000 35 H 8.227823 3.061641 4.270755 4.700127 0.000000 36 H 9.964085 2.502123 4.748387 4.521416 1.777446 37 H 9.003244 2.487971 4.909421 4.831386 1.774742 38 H 8.742600 4.038741 2.568720 3.507329 3.451262 39 H 10.468093 4.301957 4.513871 4.670638 3.444752 40 H 13.943666 4.520844 6.127502 4.696107 6.452367 41 H 12.943696 5.786644 6.577091 6.217057 5.483987 42 H 12.003041 4.678377 3.636202 2.534514 6.707313 43 H 6.618761 5.166375 4.632644 5.208081 5.933093 44 H 11.474960 6.864969 4.778418 5.186551 7.124939 45 H 4.587305 6.825600 5.997899 7.008181 6.640110 46 H 4.600529 5.593202 4.470957 5.942203 3.822966 47 H 2.674482 8.950905 7.788152 9.076932 8.139953 48 H 2.673191 8.068385 6.704416 8.303181 6.075079 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964538 4.801583 0.000000 39 H 3.097218 4.633688 2.389003 0.000000 40 H 4.973694 6.199882 5.988074 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297755 42 H 6.204775 6.991355 4.582093 5.345865 4.213199 43 H 6.842569 5.654550 6.600919 8.272235 9.366281 44 H 7.148841 8.296944 3.767692 4.597775 6.605429 45 H 7.951035 6.661108 7.482474 9.248826 11.197195 46 H 5.534212 4.945367 4.347685 5.924003 9.469617 47 H 9.689431 8.460515 8.859902 10.691173 13.301849 48 H 7.841333 7.199078 6.451516 8.004083 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127450 0.000000 43 H 10.431395 7.514625 0.000000 44 H 5.501807 4.169017 9.341496 0.000000 45 H 11.600504 9.311784 2.266639 10.393278 0.000000 46 H 8.400478 8.025096 4.774356 7.657030 4.295509 47 H 13.147509 11.272962 4.702307 11.668682 2.461120 48 H 10.446413 10.258424 6.322361 9.332972 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5904273613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1990. 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 3.33D-15 for 1990. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000819 -0.000003199 -0.000001975 2 9 0.000000485 -0.000002413 -0.000000099 3 9 -0.000000322 0.000001294 0.000000706 4 8 -0.000000353 0.000001387 0.000000690 5 7 0.000000011 -0.000001212 0.000003078 6 7 0.000000163 -0.000000266 -0.000001634 7 7 -0.000000040 0.000000334 0.000004035 8 7 -0.000000096 -0.000001376 0.000005153 9 7 -0.000000410 0.000002765 -0.000001280 10 6 0.000000026 -0.000000047 0.000000332 11 6 0.000000146 -0.000000432 -0.000001549 12 6 0.000000237 -0.000001310 0.000001491 13 6 -0.000000176 0.000000371 0.000000383 14 6 -0.000000054 0.000000994 -0.000002753 15 6 0.000000316 -0.000000989 -0.000001677 16 6 0.000000170 -0.000000888 0.000000207 17 6 -0.000000445 0.000001952 0.000000725 18 6 0.000000269 -0.000001144 -0.000001682 19 6 0.000000131 -0.000000605 0.000000263 20 6 -0.000000552 0.000002266 0.000000831 21 6 0.000000196 -0.000001974 0.000003988 22 6 0.000000732 -0.000002743 -0.000001891 23 6 -0.000000226 0.000000947 0.000000658 24 6 0.000000109 -0.000000305 -0.000001697 25 6 -0.000000521 0.000000145 0.000005440 26 6 0.000000473 -0.000001127 -0.000002006 27 6 -0.000000216 0.000001334 -0.000001190 28 6 0.000000261 -0.000000247 -0.000002141 29 6 -0.000000216 0.000002078 -0.000000882 30 6 0.000000025 0.000001323 -0.000001485 31 6 -0.000000800 0.000001969 -0.000001103 32 1 0.000000437 -0.000001434 -0.000001931 33 1 0.000000209 -0.000001422 0.000001606 34 1 0.000000479 -0.000002606 0.000001021 35 1 -0.000000273 0.000002015 -0.000002395 36 1 -0.000000135 0.000001473 -0.000002659 37 1 0.000000114 0.000000676 -0.000004020 38 1 -0.000000426 0.000001578 0.000001898 39 1 -0.000000662 0.000002906 0.000000870 40 1 0.000000348 -0.000001602 0.000000143 41 1 -0.000000819 0.000003492 0.000001058 42 1 0.000000399 -0.000003180 0.000003471 43 1 0.000000927 -0.000003714 -0.000002122 44 1 -0.000000580 0.000001013 0.000006245 45 1 0.000000638 -0.000002372 -0.000002483 46 1 -0.000000388 0.000001934 -0.000000780 47 1 0.000000302 -0.000000983 -0.000002291 48 1 -0.000000711 0.000003345 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000080 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= 1.96D-11 DEPred=-5.10D-11 R=-3.83D-01 Trust test=-3.83D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.18240306D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58861 0.41139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 0.00000 -0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 0.00000 2.56162 R15 2.18842 0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11558 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 -0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82199 0.00000 0.00000 0.00000 0.00000 -0.82199 D7 1.30000 -0.00000 0.00000 0.00000 0.00000 1.30000 D8 3.02898 -0.00000 -0.00001 0.00000 -0.00001 3.02897 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 -0.00001 -0.00000 -0.00001 -1.01978 D11 1.05770 -0.00000 -0.00001 -0.00000 -0.00001 1.05769 D12 3.12696 -0.00000 -0.00001 -0.00000 -0.00001 3.12695 D13 1.96669 -0.00000 -0.00002 0.00000 -0.00002 1.96667 D14 -2.23903 -0.00000 -0.00002 0.00000 -0.00002 -2.23905 D15 -0.16977 -0.00000 -0.00002 0.00000 -0.00002 -0.16979 D16 -0.01977 0.00000 -0.00000 0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00001 -0.00000 0.00001 -3.01909 D19 0.12976 -0.00000 0.00001 -0.00000 0.00001 0.12977 D20 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D21 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 -0.00000 -0.00000 -0.00000 -0.92973 D31 1.22382 -0.00000 -0.00000 -0.00000 -0.00000 1.22381 D32 -3.00989 -0.00000 -0.00000 -0.00000 -0.00000 -3.00990 D33 -2.99581 -0.00000 -0.00000 -0.00000 -0.00000 -2.99582 D34 -0.84227 -0.00000 -0.00000 -0.00000 -0.00001 -0.84228 D35 1.20720 -0.00000 -0.00000 -0.00000 -0.00000 1.20720 D36 1.16422 0.00000 -0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 -0.00000 -0.00000 -0.00000 -2.96543 D38 -0.91595 0.00000 -0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09973 D50 1.18182 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95864 -0.00000 -0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93701 D53 2.20572 -0.00000 -0.00000 -0.00000 -0.00000 2.20572 D54 1.10590 0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 -0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05286 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03936 D63 1.86188 -0.00000 -0.00000 -0.00000 -0.00000 1.86188 D64 -1.28327 -0.00000 -0.00000 -0.00000 -0.00000 -1.28327 D65 -2.25645 -0.00000 -0.00000 -0.00000 -0.00000 -2.25646 D66 0.88159 -0.00000 -0.00000 -0.00000 -0.00001 0.88158 D67 -0.17301 -0.00000 -0.00000 -0.00000 -0.00000 -0.17301 D68 2.96503 -0.00000 -0.00000 -0.00000 -0.00001 2.96503 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00710 0.00000 -0.00000 0.00000 0.00000 0.00710 D89 -2.95749 -0.00000 -0.00000 0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 -0.00000 0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 -0.00000 0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 -0.00000 0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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 0.000011 0.000004 NO Predicted change in Energy=-1.976853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758490 -1.549742 2.613169 2 9 0 -3.555816 -0.925800 1.739876 3 9 0 -6.938337 -0.987080 -1.492589 4 8 0 -0.783347 0.307737 -1.220942 5 7 0 -2.204910 2.004746 0.785078 6 7 0 1.569478 -1.036494 0.238554 7 7 0 -1.995512 2.742877 -0.324567 8 7 0 -3.831111 3.466049 0.764880 9 7 0 8.697615 0.778736 -1.731871 10 6 0 -1.506805 -0.179089 -0.116097 11 6 0 -0.867419 -1.537302 0.291561 12 6 0 -1.388691 0.834277 1.047778 13 6 0 -2.976213 -0.397391 -0.489821 14 6 0 -0.783719 -2.490930 -0.902933 15 6 0 0.499039 -1.348814 0.899839 16 6 0 -3.934697 -0.765140 0.452706 17 6 0 -3.419980 -0.236694 -1.803082 18 6 0 2.669541 -0.932268 1.066363 19 6 0 -5.270002 -0.969437 0.152005 20 6 0 -4.751615 -0.432622 -2.158590 21 6 0 -3.307989 2.438345 1.413188 22 6 0 2.416833 -1.173145 2.389466 23 6 0 -5.651466 -0.795734 -1.169801 24 6 0 3.974372 -0.574137 0.479063 25 6 0 -2.994520 3.608085 -0.292216 26 6 0 5.158481 -0.666097 1.222935 27 6 0 4.034986 -0.132631 -0.849045 28 6 0 6.375842 -0.316999 0.660350 29 6 0 5.247871 0.217478 -1.423061 30 6 0 6.421643 0.126938 -0.666871 31 6 0 7.682361 0.487963 -1.256663 32 1 0 -1.519052 -1.968840 1.058460 33 1 0 -0.344522 1.144803 1.133334 34 1 0 -1.720183 0.407368 1.994181 35 1 0 -0.125940 -2.073281 -1.665871 36 1 0 -1.773970 -2.651226 -1.335278 37 1 0 -0.383406 -3.454968 -0.582191 38 1 0 -1.027221 1.242351 -1.341079 39 1 0 -2.694783 0.040915 -2.558917 40 1 0 -5.980316 -1.250662 0.919189 41 1 0 -5.092933 -0.308895 -3.179142 42 1 0 -3.676202 1.985193 2.323153 43 1 0 3.096215 -1.142884 3.228379 44 1 0 -3.115938 4.364884 -1.053809 45 1 0 5.135639 -1.024019 2.246405 46 1 0 3.118273 -0.065547 -1.422786 47 1 0 7.289914 -0.391373 1.238454 48 1 0 5.291621 0.561311 -2.450368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445805 0.000000 3 F 8.741567 4.679107 0.000000 4 O 4.530772 4.239652 6.295574 0.000000 5 N 4.975745 3.365217 6.045174 2.987441 0.000000 6 N 2.561234 5.341803 8.682294 3.077803 4.877893 7 N 5.885694 4.489506 6.301459 2.864043 1.349073 8 N 7.045478 4.507187 5.880594 4.817395 2.186399 9 N 9.345100 12.849321 15.737165 9.506394 11.256251 10 C 3.802518 2.863679 5.661195 1.407507 2.463453 11 C 2.834360 3.114327 6.351534 2.387237 3.818186 12 C 3.569927 2.876334 6.369410 2.406403 1.450939 13 C 4.990437 2.363622 4.129371 2.416693 2.826754 14 C 3.953127 4.137462 6.363064 2.816676 5.008020 15 C 1.744473 4.162505 7.821069 2.981004 4.309394 16 C 5.225820 1.351358 3.585428 3.726013 3.282515 17 C 6.219885 3.611906 3.610862 2.754474 3.633046 18 C 2.534955 6.261687 9.942965 4.323402 5.697846 19 C 6.537339 2.337022 2.342722 4.862739 4.317561 20 C 7.374205 4.107457 2.352176 4.144209 4.592565 21 C 5.820743 3.389043 5.775509 4.225157 1.341384 22 C 1.715217 6.012959 10.130359 5.046702 5.833829 23 C 7.481104 3.588159 1.340464 4.991879 4.852112 24 C 3.980968 7.643104 11.097079 5.128704 6.702821 25 C 7.009246 5.000057 6.173341 4.079721 2.086802 26 C 4.698244 8.733478 12.402021 6.498169 7.845040 27 C 4.972983 8.059275 11.025338 4.852686 6.795223 28 C 6.073533 10.008688 13.503760 7.428562 8.890184 29 C 6.290370 9.424232 12.245794 6.035278 7.975848 30 C 6.755829 10.317479 13.431750 7.228524 8.947164 31 C 8.189495 11.716424 14.696810 8.467701 10.209186 32 H 2.789258 2.387607 6.069626 3.304503 4.041599 33 H 3.266056 3.868811 7.410722 2.536901 2.078901 34 H 3.218267 2.282883 6.428934 3.350314 2.061191 35 H 4.400737 4.967884 6.900624 2.509859 5.192261 36 H 4.818386 3.950777 5.428151 3.122478 5.134169 37 H 3.891546 4.674706 7.063032 3.837434 5.915723 38 H 5.159517 4.537284 6.319384 0.973350 2.547301 39 H 6.419171 4.489492 4.494617 2.348395 3.908825 40 H 6.954891 2.580167 2.608440 5.832431 4.986918 41 H 8.326447 5.190380 2.590350 4.773606 5.422975 42 H 5.678588 2.971293 5.834023 4.872688 2.128557 43 H 2.451321 6.819991 11.090719 6.078796 6.631683 44 H 7.964968 5.999125 6.591417 4.682880 3.127576 45 H 4.423837 8.706756 12.639713 6.987880 8.074191 46 H 4.905134 7.435451 10.098986 3.924630 6.123485 47 H 6.774302 10.870460 14.500228 8.468467 9.802991 48 H 7.116546 9.901858 12.364738 6.203307 8.291538 6 7 8 9 10 6 N 0.000000 7 N 5.225888 0.000000 8 N 7.050977 2.253730 0.000000 9 N 7.614983 10.962724 13.054669 0.000000 10 C 3.213167 2.969879 4.411977 10.375854 0.000000 11 C 2.488390 4.469020 5.834468 10.047297 1.555552 12 C 3.592408 2.427822 3.601621 10.462461 1.547728 13 C 4.647826 3.293990 4.151060 11.798483 1.531824 14 C 2.992643 5.403303 6.895926 10.063476 2.546875 15 C 1.296411 4.946099 6.476983 8.869556 2.534520 16 C 5.515019 4.082987 4.243954 12.912445 2.561572 17 C 5.450014 3.618420 4.524795 12.160275 2.551367 18 C 1.380677 6.099516 7.854588 6.862604 4.405378 19 C 6.840357 4.972996 4.703143 14.202092 3.854631 20 C 6.787281 4.587324 4.959198 13.510413 3.842506 21 C 6.102783 2.198893 1.322927 12.521191 3.526178 22 C 2.315838 6.493842 7.949729 7.761667 4.760349 23 C 7.360942 5.157732 5.021900 14.446142 4.320736 24 C 2.460718 6.876621 8.793768 5.387719 5.527529 25 C 6.533293 1.321987 1.355548 12.115438 4.072714 26 C 3.739939 8.074372 9.904403 4.831552 6.815880 27 C 2.842283 6.701532 8.799474 4.832192 5.590244 28 C 4.878188 8.967300 10.885966 3.509129 7.921996 29 C 4.226581 7.749253 9.887781 3.508719 6.891377 30 C 5.071181 8.820930 10.877432 2.595980 7.953446 31 C 6.475104 9.980714 12.062987 1.158064 9.283675 32 H 3.328744 4.933565 5.913529 10.941454 2.140781 33 H 3.036789 2.721229 4.204788 9.492294 2.159785 34 H 3.998604 3.302576 3.914426 11.070316 2.200621 35 H 2.752490 5.337581 7.093731 9.273267 2.810081 36 H 4.032735 5.492446 6.787013 11.026151 2.769340 37 H 3.215026 6.409254 7.848678 10.085185 3.494375 38 H 3.798845 2.054863 4.152312 9.743721 1.936768 39 H 5.212541 3.575178 4.906161 11.446183 2.725264 40 H 7.583437 5.777019 5.185582 15.052848 4.715123 41 H 7.523149 5.201531 5.603366 13.908873 4.717988 42 H 6.402601 3.226334 2.155260 13.077083 3.916674 43 H 3.358764 7.324497 8.677496 7.724791 5.770807 44 H 7.266238 2.101917 2.151048 12.364476 4.910835 45 H 4.092569 8.464793 10.136973 5.635981 7.100520 46 H 2.470133 5.936677 8.096419 5.651318 4.807461 47 H 5.842891 9.923996 11.780542 3.489069 8.902929 48 H 4.861855 7.898137 10.099483 3.487736 7.226038 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059508 0.000000 15 C 1.507560 2.889861 3.861830 2.489956 0.000000 16 C 3.167080 3.065027 1.393661 3.839891 4.494286 17 C 3.548898 3.660671 1.395495 3.583534 4.888895 18 C 3.671031 4.426090 5.880675 4.269960 2.216375 19 C 4.441248 4.372684 2.449622 4.853305 5.829667 20 C 4.723403 4.816128 2.436818 4.643006 6.145141 21 C 4.797937 2.527897 3.431169 6.002841 5.394401 22 C 3.914093 4.506870 6.162550 4.777026 2.434704 23 C 5.056937 5.074036 2.788912 5.161382 6.512911 24 C 4.940221 5.574003 7.020014 5.312574 3.585404 25 C 5.598246 3.473944 4.010390 6.516026 6.180356 26 C 6.159377 6.719171 8.317390 6.569556 4.720265 27 C 5.225673 5.826588 7.025386 5.365110 4.128029 28 C 7.354588 7.858976 9.422860 7.643896 5.971500 29 C 6.589078 7.108406 8.299672 6.632201 5.513669 30 C 7.537819 8.027557 9.414136 7.669824 6.301561 31 C 8.921739 9.365595 10.722737 8.981839 7.721682 32 H 1.094982 2.806167 2.643850 2.158786 2.117140 33 H 2.859317 1.092719 3.455256 4.190207 2.642772 34 H 2.721738 1.089870 2.897502 4.203613 3.034255 35 H 2.160695 4.172807 3.509381 1.090494 2.738306 36 H 2.170084 4.239825 2.690716 1.092343 3.443630 37 H 2.162210 4.697341 4.009982 1.092015 2.722316 38 H 3.227618 2.450269 2.685509 3.766782 3.750376 39 H 3.735673 3.917084 2.133652 3.578363 4.908649 40 H 5.159243 5.044454 3.426079 5.644732 6.480126 41 H 5.604439 5.735425 3.423563 5.339638 6.999262 42 H 4.942125 2.860751 3.752269 6.229748 5.529381 43 H 4.948824 5.364566 7.159270 5.825706 3.494257 44 H 6.457682 4.457044 4.797590 7.243217 7.037837 45 H 6.334160 6.888893 8.583807 6.863597 4.839090 46 H 4.581571 5.217863 6.174407 4.623664 3.728505 47 H 8.291673 8.766799 10.410588 8.612621 6.866393 48 H 7.060887 7.545734 8.551019 6.972840 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634791 6.767555 0.000000 19 C 1.383907 2.789598 7.992107 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402588 4.184826 6.871112 4.129534 4.804592 22 C 6.652776 7.247260 1.368387 8.008443 8.521727 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911418 7.745870 1.475047 9.258600 9.117022 25 C 4.534749 4.152838 7.385264 5.131166 4.785191 26 C 9.126278 9.106655 2.508024 10.487715 10.473740 27 C 8.100029 7.516485 2.484482 9.396018 8.888716 28 C 10.322362 10.101142 3.778898 11.675177 11.479551 29 C 9.423566 8.688057 3.763899 10.701180 10.047555 30 C 10.454809 9.913665 4.266649 11.771455 11.286276 31 C 11.808820 11.139375 5.704548 13.109999 12.500588 32 H 2.766074 3.847373 4.314957 3.986238 4.812363 33 H 4.123165 4.470964 3.661050 5.449162 5.722544 34 H 2.941936 4.209909 4.682429 4.229707 5.209671 35 H 4.550410 3.773934 4.072066 5.566374 4.932687 36 H 3.379785 2.959418 5.335492 4.154836 3.803475 37 H 4.573604 4.590059 4.289781 5.531341 5.540836 38 H 3.962461 2.850670 4.918413 5.012234 4.164729 39 H 3.355144 1.083636 6.547191 3.873198 2.148269 40 H 2.153577 3.872235 8.656965 1.082684 3.413447 41 H 3.839270 2.167378 8.869550 3.400619 1.083205 42 H 3.336124 4.693426 7.096446 3.997990 5.204649 43 H 7.568406 8.282365 2.213758 8.915590 9.545279 44 H 5.408984 4.672085 8.125682 5.877836 5.187682 45 H 9.249614 9.498255 2.735427 10.614465 10.840273 46 H 7.331527 6.551540 2.673655 8.582549 7.912730 47 H 11.258286 11.134483 4.655109 12.620065 12.511596 48 H 9.762800 8.771989 4.633949 10.984690 10.096516 21 22 23 24 25 21 C 0.000000 22 C 6.838827 0.000000 23 C 4.756363 8.826566 0.000000 24 C 7.936020 2.536607 9.768552 0.000000 25 C 2.091640 7.702877 5.217581 8.164025 0.000000 26 C 9.019694 3.022338 11.072351 1.401398 9.329295 27 C 8.102278 3.766835 9.714420 1.400883 7.982291 28 C 10.096300 4.404155 12.175170 2.421991 10.203791 29 C 9.283281 4.948128 10.949260 2.422092 8.983988 30 C 10.214450 5.202876 12.118755 2.791739 10.046038 31 C 11.476928 6.616594 13.395759 4.229655 11.165174 32 H 4.769634 4.230354 4.839232 5.697246 5.924815 33 H 3.245567 3.817830 6.101948 4.694217 3.888758 34 H 2.642641 4.446253 5.187796 5.973850 4.134748 35 H 6.321456 4.870492 5.692947 4.864230 6.511037 36 H 5.984230 5.798385 4.301768 6.375701 6.461942 37 H 6.875017 4.677478 5.930368 5.330635 7.535829 38 H 3.770715 5.622552 5.056359 5.623920 3.250704 39 H 4.679884 7.217275 3.372181 7.354267 4.237037 40 H 4.581936 8.525246 2.163095 9.987352 5.830087 41 H 5.641174 9.388978 2.141594 9.781045 5.299096 42 H 1.081186 6.863276 4.882208 8.275392 3.152559 43 H 7.558700 1.079931 9.797266 2.941661 8.489014 44 H 3.136003 8.552044 5.751029 8.775883 1.080514 45 H 9.163900 2.726649 11.317430 2.162044 9.695384 46 H 7.457149 4.031384 8.803721 2.146765 7.220804 47 H 10.970569 5.067832 13.169758 3.406303 11.140386 48 H 9.612680 5.890394 11.101017 3.406751 9.088487 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805413 6.152852 8.075669 7.531878 8.391883 33 H 5.794000 4.974109 6.893756 6.218517 7.075152 34 H 7.004510 6.441856 8.237076 7.763206 8.570249 35 H 6.184696 4.663329 7.125237 5.846741 6.979241 36 H 7.651409 6.350096 8.709223 7.585738 8.679460 37 H 6.461330 5.534557 7.555010 6.775337 7.690638 38 H 6.962704 5.268645 7.825767 6.358763 7.562029 39 H 8.745057 6.945760 9.631615 8.025403 9.311093 40 H 11.158260 10.231467 12.394085 11.563466 12.578631 41 H 11.162319 9.422279 12.094402 10.502053 11.793512 42 H 9.289319 8.602932 10.445505 9.838598 10.693915 43 H 2.915832 4.304334 4.246506 5.302463 5.276732 44 H 9.947882 8.450165 10.721579 9.342945 10.443915 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400856 3.328649 0.000000 34 H 9.948985 2.561716 1.782501 0.000000 35 H 8.227818 3.061642 4.270760 4.700128 0.000000 36 H 9.964079 2.502122 4.748389 4.521414 1.777446 37 H 9.003233 2.487972 4.909423 4.831387 1.774742 38 H 8.742599 4.038741 2.568718 3.507328 3.451262 39 H 10.468086 4.301962 4.513869 4.670636 3.444751 40 H 13.943668 4.520846 6.127502 4.696105 6.452360 41 H 12.943687 5.786650 6.577089 6.217053 5.483983 42 H 12.003071 4.678367 3.636209 2.534515 6.707301 43 H 6.618761 5.166376 4.632645 5.208091 5.933094 44 H 11.474970 6.864968 4.778416 5.186551 7.124933 45 H 4.587305 6.825600 5.997906 7.008194 6.640111 46 H 4.600529 5.593201 4.470979 5.942219 3.822958 47 H 2.674482 8.950905 7.788165 9.076947 8.139952 48 H 2.673190 8.068384 6.704439 8.303199 6.075071 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964544 4.801584 0.000000 39 H 3.097227 4.633693 2.389004 0.000000 40 H 4.973685 6.199879 5.988077 4.955817 0.000000 41 H 4.461151 6.230697 4.723860 2.501634 4.297755 42 H 6.204755 6.991343 4.582086 5.345841 4.213172 43 H 6.842569 5.654550 6.600910 8.272233 9.366289 44 H 7.148839 8.296942 3.767688 4.597764 6.605433 45 H 7.951035 6.661105 7.482467 9.248822 11.197201 46 H 5.534206 4.945354 4.347689 5.923998 9.469618 47 H 9.689429 8.460508 8.859897 10.691168 13.301854 48 H 7.841327 7.199064 6.451520 8.004077 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127416 0.000000 43 H 10.431396 7.514647 0.000000 44 H 5.501796 4.169017 9.341493 0.000000 45 H 11.600502 9.311809 2.266639 10.393277 0.000000 46 H 8.400471 8.025116 4.774357 7.657040 4.295509 47 H 13.147504 11.272992 4.702307 11.668685 2.461120 48 H 10.446403 10.258450 6.322362 9.332984 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894091 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905833158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1344 232. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000738 -0.000003219 -0.000001971 2 9 0.000000489 -0.000002396 -0.000000108 3 9 -0.000000293 0.000001291 0.000000731 4 8 -0.000000385 0.000001409 0.000000696 5 7 0.000000064 -0.000001096 0.000002922 6 7 0.000000277 -0.000000219 -0.000001569 7 7 -0.000000413 0.000000173 0.000003896 8 7 -0.000000037 -0.000001074 0.000005346 9 7 -0.000000431 0.000002782 -0.000001256 10 6 0.000000120 -0.000000033 0.000000312 11 6 0.000000191 -0.000000468 -0.000001544 12 6 0.000000209 -0.000001380 0.000001511 13 6 -0.000000105 0.000000379 0.000000371 14 6 -0.000000060 0.000000973 -0.000002767 15 6 0.000000214 -0.000001028 -0.000001629 16 6 0.000000203 -0.000000915 0.000000319 17 6 -0.000000542 0.000001946 0.000000627 18 6 0.000000431 -0.000001113 -0.000001771 19 6 0.000000049 -0.000000590 0.000000254 20 6 -0.000000511 0.000002253 0.000000870 21 6 0.000000200 -0.000002061 0.000004129 22 6 0.000000767 -0.000002689 -0.000002034 23 6 -0.000000242 0.000000979 0.000000541 24 6 0.000000079 -0.000000338 -0.000001638 25 6 -0.000000275 0.000000020 0.000005334 26 6 0.000000224 -0.000001144 -0.000002074 27 6 -0.000000261 0.000001265 -0.000000988 28 6 0.000000232 -0.000000359 -0.000001841 29 6 -0.000000484 0.000002121 -0.000001035 30 6 -0.000000088 0.000001303 -0.000001452 31 6 -0.000000401 0.000002076 -0.000001301 32 1 0.000000435 -0.000001427 -0.000001937 33 1 0.000000196 -0.000001425 0.000001601 34 1 0.000000477 -0.000002614 0.000001048 35 1 -0.000000274 0.000002019 -0.000002394 36 1 -0.000000145 0.000001475 -0.000002663 37 1 0.000000114 0.000000672 -0.000004015 38 1 -0.000000445 0.000001554 0.000001898 39 1 -0.000000646 0.000002881 0.000000881 40 1 0.000000341 -0.000001592 0.000000159 41 1 -0.000000804 0.000003466 0.000001082 42 1 0.000000446 -0.000003126 0.000003514 43 1 0.000000932 -0.000003724 -0.000002096 44 1 -0.000000610 0.000001025 0.000006255 45 1 0.000000676 -0.000002377 -0.000002528 46 1 -0.000000349 0.000001953 -0.000000794 47 1 0.000000374 -0.000000986 -0.000002287 48 1 -0.000000675 0.000003378 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 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= -7.23D-11 DEPred=-1.98D-11 R= 3.66D+00 Trust test= 3.66D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.29458826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981770D-03 Skip linear search -- no minimum in search direction. 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 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02897 0.00000 0.00000 0.00002 0.00002 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 0.00000 0.00002 0.00002 -1.01976 D11 1.05769 0.00000 0.00000 0.00002 0.00002 1.05770 D12 3.12695 0.00000 0.00000 0.00002 0.00002 3.12697 D13 1.96667 0.00000 0.00000 0.00004 0.00004 1.96671 D14 -2.23905 0.00000 0.00000 0.00004 0.00004 -2.23901 D15 -0.16979 0.00000 0.00000 0.00004 0.00004 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 -0.00000 0.00000 -0.00002 -0.00002 -3.01911 D19 0.12977 -0.00000 0.00000 -0.00002 -0.00002 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00000 0.00001 0.00001 -0.92972 D31 1.22381 0.00000 0.00000 0.00001 0.00001 1.22382 D32 -3.00990 0.00000 0.00000 0.00001 0.00001 -3.00989 D33 -2.99582 0.00000 0.00000 0.00001 0.00001 -2.99581 D34 -0.84228 0.00000 0.00000 0.00001 0.00001 -0.84227 D35 1.20720 0.00000 0.00000 0.00001 0.00001 1.20721 D36 1.16422 0.00000 0.00000 0.00001 0.00001 1.16422 D37 -2.96543 0.00000 0.00000 0.00001 0.00001 -2.96542 D38 -0.91595 -0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04299 D49 0.09973 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18182 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93701 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D59 1.02634 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03936 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 -0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00000 0.00000 0.00000 -1.28327 D65 -2.25646 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88158 0.00000 0.00000 0.00000 0.00000 0.88158 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17301 D68 2.96503 0.00000 0.00000 0.00000 0.00000 2.96503 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95749 -0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.543778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549753 2.613161 2 9 0 -3.555813 -0.925784 1.739880 3 9 0 -6.938347 -0.987082 -1.492573 4 8 0 -0.783352 0.307724 -1.220960 5 7 0 -2.204900 2.004744 0.785065 6 7 0 1.569475 -1.036500 0.238550 7 7 0 -1.995519 2.742862 -0.324592 8 7 0 -3.831072 3.466078 0.764904 9 7 0 8.697611 0.778762 -1.731850 10 6 0 -1.506806 -0.179096 -0.116108 11 6 0 -0.867422 -1.537310 0.291550 12 6 0 -1.388682 0.834272 1.047762 13 6 0 -2.976216 -0.397396 -0.489825 14 6 0 -0.783721 -2.490938 -0.902943 15 6 0 0.499034 -1.348823 0.899832 16 6 0 -3.934698 -0.765134 0.452710 17 6 0 -3.419988 -0.236711 -1.803085 18 6 0 2.669535 -0.932273 1.066361 19 6 0 -5.270005 -0.969429 0.152015 20 6 0 -4.751625 -0.432638 -2.158587 21 6 0 -3.307950 2.438369 1.413205 22 6 0 2.416825 -1.173152 2.389463 23 6 0 -5.651473 -0.795738 -1.169791 24 6 0 3.974367 -0.574137 0.479066 25 6 0 -2.994510 3.608090 -0.292218 26 6 0 5.158475 -0.666103 1.222938 27 6 0 4.034983 -0.132619 -0.849038 28 6 0 6.375837 -0.316999 0.660358 29 6 0 5.247868 0.217497 -1.423050 30 6 0 6.421639 0.126951 -0.666859 31 6 0 7.682357 0.487982 -1.256646 32 1 0 -1.519057 -1.968847 1.058449 33 1 0 -0.344512 1.144796 1.133312 34 1 0 -1.720169 0.407367 1.994168 35 1 0 -0.125939 -2.073291 -1.665879 36 1 0 -1.773971 -2.651233 -1.335290 37 1 0 -0.383410 -3.454977 -0.582199 38 1 0 -1.027230 1.242336 -1.341101 39 1 0 -2.694792 0.040889 -2.558926 40 1 0 -5.980316 -1.250645 0.919205 41 1 0 -5.092947 -0.308920 -3.179139 42 1 0 -3.676145 1.985232 2.323185 43 1 0 3.096205 -1.142890 3.228378 44 1 0 -3.115937 4.364884 -1.053814 45 1 0 5.135632 -1.024035 2.246404 46 1 0 3.118270 -0.065530 -1.422780 47 1 0 7.289909 -0.391378 1.238462 48 1 0 5.291619 0.561340 -2.450353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530779 4.239652 6.295574 0.000000 5 N 4.975743 3.365209 6.045178 2.987442 0.000000 6 N 2.561234 5.341800 8.682296 3.077808 4.877884 7 N 5.885700 4.489491 6.301445 2.864040 1.349073 8 N 7.045469 4.507194 5.880645 4.817412 2.186399 9 N 9.345099 12.849311 15.737174 9.506395 11.256227 10 C 3.802518 2.863680 5.661195 1.407507 2.463454 11 C 2.834360 3.114333 6.351533 2.387237 3.818186 12 C 3.569926 2.876331 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826756 14 C 3.953126 4.137477 6.363070 2.816672 5.008021 15 C 1.744472 4.162503 7.821067 2.981009 4.309390 16 C 5.225812 1.351358 3.585428 3.726013 3.282512 17 C 6.219881 3.611907 3.610861 2.754474 3.633054 18 C 2.534955 6.261679 9.942964 4.323409 5.697834 19 C 6.537329 2.337022 2.342722 4.862739 4.317560 20 C 7.374198 4.107457 2.352176 4.144209 4.592573 21 C 5.820729 3.389053 5.775555 4.225171 1.341384 22 C 1.715217 6.012949 10.130353 5.046710 5.833820 23 C 7.481096 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643096 11.097081 5.128709 6.702805 25 C 7.009246 5.000049 6.173354 4.079730 2.086802 26 C 4.698244 8.733469 12.402021 6.498176 7.845027 27 C 4.972982 8.059267 11.025344 4.852688 6.795200 28 C 6.073532 10.008679 13.503762 7.428568 8.890168 29 C 6.290370 9.424224 12.245802 6.035279 7.975824 30 C 6.755829 10.317470 13.431757 7.228527 8.947143 31 C 8.189494 11.716414 14.696818 8.467703 10.209163 32 H 2.789257 2.387614 6.069619 3.304503 4.041601 33 H 3.266059 3.868809 7.410724 2.536900 2.078901 34 H 3.218258 2.282880 6.428936 3.350314 2.061191 35 H 4.400735 4.967897 6.900637 2.509856 5.192261 36 H 4.818385 3.950798 5.428159 3.122470 5.134172 37 H 3.891545 4.674720 7.063036 3.837432 5.915724 38 H 5.159527 4.537281 6.319379 0.973350 2.547303 39 H 6.419169 4.489492 4.494617 2.348395 3.908836 40 H 6.954880 2.580166 2.608440 5.832431 4.986915 41 H 8.326441 5.190380 2.590350 4.773606 5.422985 42 H 5.678567 2.971320 5.834091 4.872704 2.128557 43 H 2.451322 6.819978 11.090711 6.078803 6.631673 44 H 7.964971 5.999115 6.591423 4.682887 3.127575 45 H 4.423837 8.706747 12.639710 6.987888 8.074183 46 H 4.905134 7.435445 10.098994 3.924629 6.123460 47 H 6.774302 10.870450 14.500230 8.468473 9.802977 48 H 7.116546 9.901850 12.364749 6.203306 8.291510 6 7 8 9 10 6 N 0.000000 7 N 5.225887 0.000000 8 N 7.050970 2.253730 0.000000 9 N 7.614983 10.962714 13.054630 0.000000 10 C 3.213166 2.969873 4.411994 10.375849 0.000000 11 C 2.488391 4.469016 5.834481 10.047298 1.555552 12 C 3.592396 2.427822 3.601622 10.462440 1.547728 13 C 4.647827 3.293978 4.151091 11.798484 1.531824 14 C 2.992646 5.403296 6.895948 10.063483 2.546876 15 C 1.296412 4.946099 6.476982 8.869556 2.534520 16 C 5.515018 4.082971 4.243979 12.912442 2.561572 17 C 5.450017 3.618413 4.524843 12.160283 2.551367 18 C 1.380676 6.099517 7.854570 6.862604 4.405376 19 C 6.840357 4.972979 4.703178 14.202092 3.854631 20 C 6.787284 4.587315 4.959254 13.510424 3.842506 21 C 6.102771 2.198893 1.322927 12.521150 3.526194 22 C 2.315838 6.493846 7.949708 7.761667 4.760348 23 C 7.360944 5.157718 5.021950 14.446148 4.320736 24 C 2.460718 6.876619 8.793743 5.387720 5.527526 25 C 6.533291 1.321987 1.355548 12.115417 4.072720 26 C 3.739938 8.074375 9.904377 4.831552 6.815878 27 C 2.842284 6.701521 8.799446 4.832192 5.590239 28 C 4.878187 8.967301 10.885935 3.509130 7.921993 29 C 4.226581 7.749241 9.887749 3.508719 6.891371 30 C 5.071181 8.820924 10.877399 2.595980 7.953442 31 C 6.475105 9.980706 12.062950 1.158064 9.283671 32 H 3.328744 4.933560 5.913543 10.941455 2.140781 33 H 3.036774 2.721236 4.204781 9.492266 2.159784 34 H 3.998589 3.302576 3.914424 11.070289 2.200620 35 H 2.752492 5.337575 7.093752 9.273273 2.810081 36 H 4.032737 5.492436 6.787044 11.026157 2.769339 37 H 3.215030 6.409249 7.848698 10.085196 3.494375 38 H 3.798851 2.054861 4.152326 9.743723 1.936768 39 H 5.212544 3.575177 4.906210 11.446195 2.725263 40 H 7.583436 5.777001 5.185609 15.052845 4.715123 41 H 7.523153 5.201525 5.603428 13.908889 4.717988 42 H 6.402586 3.226334 2.155260 13.077031 3.916695 43 H 3.358764 7.324501 8.677468 7.724789 5.770806 44 H 7.266240 2.101917 2.151048 12.364462 4.910840 45 H 4.092568 8.464801 10.136949 5.635981 7.100519 46 H 2.470134 5.936660 8.096393 5.651318 4.807455 47 H 5.842890 9.924000 11.780511 3.489070 8.902927 48 H 4.861856 7.898119 10.099450 3.487736 7.226031 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059513 0.000000 15 C 1.507560 2.889855 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839902 4.494284 17 C 3.548894 3.660675 1.395495 3.583532 4.888895 18 C 3.671031 4.426077 5.880674 4.269962 2.216375 19 C 4.441249 4.372684 2.449622 4.853316 5.829664 20 C 4.723400 4.816131 2.436818 4.643006 6.145140 21 C 4.797949 2.527898 3.431201 6.002862 5.394396 22 C 3.914093 4.506861 6.162547 4.777027 2.434704 23 C 5.056935 5.074038 2.788912 5.161388 6.512909 24 C 4.940221 5.573987 7.020014 5.312577 3.585403 25 C 5.598252 3.473945 4.010399 6.516035 6.180357 26 C 6.159376 6.719158 8.317389 6.569557 4.720264 27 C 5.225674 5.826566 7.025387 5.365117 4.128030 28 C 7.354588 7.858961 9.422859 7.643898 5.971500 29 C 6.589079 7.108384 8.299672 6.632208 5.513669 30 C 7.537819 8.027537 9.414137 7.669830 6.301561 31 C 8.921740 9.365574 10.722738 8.981845 7.721682 32 H 1.094982 2.806170 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190203 2.642766 34 H 2.721737 1.089870 2.897502 4.203613 3.034244 35 H 2.160695 4.172803 3.509388 1.090494 2.738305 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722317 38 H 3.227618 2.450271 2.685506 3.766778 3.750382 39 H 3.735667 3.917088 2.133652 3.578354 4.908648 40 H 5.159246 5.044454 3.426079 5.644746 6.480123 41 H 5.604434 5.735430 3.423563 5.339635 6.999261 42 H 4.942142 2.860752 3.752312 6.229777 5.529374 43 H 4.948824 5.364557 7.159266 5.825707 3.494257 44 H 6.457686 4.457045 4.797595 7.243224 7.037840 45 H 6.334158 6.888884 8.583805 6.863595 4.839089 46 H 4.581572 5.217839 6.174408 4.623675 3.728507 47 H 8.291673 8.766785 10.410588 8.612622 6.866392 48 H 7.060889 7.545709 8.551020 6.972850 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634787 6.767557 0.000000 19 C 1.383907 2.789598 7.992103 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402616 4.184869 6.871089 4.129570 4.804641 22 C 6.652769 7.247259 1.368387 8.008435 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911414 7.745874 1.475047 9.258598 9.117026 25 C 4.534750 4.152860 7.385258 5.131169 4.785213 26 C 9.126273 9.106658 2.508024 10.487711 10.473743 27 C 8.100027 7.516491 2.484482 9.396018 8.888724 28 C 10.322357 10.101148 3.778898 11.675175 11.479557 29 C 9.423563 8.688064 3.763899 10.701181 10.047564 30 C 10.454806 9.913672 4.266649 11.771455 11.286285 31 C 11.808817 11.139383 5.704548 13.109998 12.500598 32 H 2.766074 3.847364 4.314957 3.986235 4.812354 33 H 4.123164 4.470967 3.661035 5.449162 5.722547 34 H 2.941936 4.209911 4.682411 4.229707 5.209674 35 H 4.550422 3.773939 4.072067 5.566387 4.932695 36 H 3.379801 2.959412 5.335494 4.154852 3.803473 37 H 4.573613 4.590055 4.289786 5.531350 5.540833 38 H 3.962457 2.850667 4.918422 5.012229 4.164726 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656960 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336171 4.693480 7.096415 3.998048 5.204712 43 H 7.568396 8.282364 2.213757 8.915580 9.545275 44 H 5.408980 4.672101 8.125682 5.877834 5.187698 45 H 9.249608 9.498257 2.735426 10.614459 10.840275 46 H 7.331526 6.551547 2.673655 8.582551 7.912739 47 H 11.258281 11.134488 4.655108 12.620061 12.511602 48 H 9.762798 8.771998 4.633949 10.984693 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838802 0.000000 23 C 4.756408 8.826560 0.000000 24 C 7.935991 2.536607 9.768553 0.000000 25 C 2.091641 7.702871 5.217594 8.164015 0.000000 26 C 9.019663 3.022338 11.072350 1.401398 9.329287 27 C 8.102246 3.766834 9.714425 1.400883 7.982275 28 C 10.096265 4.404154 12.175172 2.421992 10.203780 29 C 9.283245 4.948127 10.949266 2.422092 8.983969 30 C 10.214413 5.202875 12.118760 2.791740 10.046021 31 C 11.476889 6.616593 13.395765 4.229655 11.165155 32 H 4.769648 4.230354 4.839225 5.697246 5.924819 33 H 3.245557 3.817824 6.101950 4.694196 3.888759 34 H 2.642638 4.446237 5.187798 5.973829 4.134747 35 H 6.321474 4.870492 5.692959 4.864232 6.511047 36 H 5.984260 5.798386 4.301776 6.375704 6.461953 37 H 6.875035 4.677480 5.930372 5.330642 7.535837 38 H 3.770727 5.622562 5.056354 5.623927 3.250713 39 H 4.679926 7.217276 3.372181 7.354273 4.237065 40 H 4.581965 8.525236 2.163095 9.987347 5.830085 41 H 5.641226 9.388977 2.141594 9.781052 5.299124 42 H 1.081186 6.863240 4.882274 8.275354 3.152559 43 H 7.558669 1.079931 9.797259 2.941660 8.489005 44 H 3.136003 8.552044 5.751036 8.775879 1.080514 45 H 9.163872 2.726649 11.317427 2.162043 9.695380 46 H 7.457120 4.031383 8.803727 2.146765 7.220785 47 H 10.970534 5.067832 13.169759 3.406303 11.140376 48 H 9.612644 5.890392 11.101026 3.406751 9.088464 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805412 6.152853 8.075669 7.531879 8.391884 33 H 5.793984 4.974080 6.893737 6.218486 7.075127 34 H 7.004490 6.441831 8.237055 7.763180 8.570224 35 H 6.184696 4.663336 7.125238 5.846748 6.979246 36 H 7.651410 6.350102 8.709226 7.585745 8.679466 37 H 6.461333 5.534570 7.555016 6.775351 7.690648 38 H 6.962714 5.268646 7.825776 6.358763 7.562033 39 H 8.745064 6.945768 9.631624 8.025413 9.311103 40 H 11.158253 10.231465 12.394080 11.563464 12.578627 41 H 11.162325 9.422290 12.094411 10.502067 11.793524 42 H 9.289276 8.602894 10.445458 9.838555 10.693868 43 H 2.915832 4.304332 4.246505 5.302460 5.276730 44 H 9.947881 8.450154 10.721575 9.342932 10.443905 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400829 3.328653 0.000000 34 H 9.948960 2.561719 1.782501 0.000000 35 H 8.227823 3.061641 4.270752 4.700125 0.000000 36 H 9.964085 2.502123 4.748387 4.521417 1.777446 37 H 9.003244 2.487972 4.909419 4.831386 1.774742 38 H 8.742602 4.038741 2.568723 3.507329 3.451259 39 H 10.468097 4.301952 4.513873 4.670638 3.444749 40 H 13.943665 4.520845 6.127501 4.696105 6.452375 41 H 12.943702 5.786639 6.577093 6.217057 5.483988 42 H 12.003021 4.678389 3.636195 2.534512 6.707324 43 H 6.618759 5.166376 4.632639 5.208074 5.933094 44 H 11.474958 6.864971 4.778419 5.186550 7.124942 45 H 4.587305 6.825598 5.997898 7.008177 6.640107 46 H 4.600529 5.593203 4.470945 5.942194 3.822969 47 H 2.674482 8.950904 7.788149 9.076926 8.139952 48 H 2.673190 8.068385 6.704405 8.303171 6.075081 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964534 4.801582 0.000000 39 H 3.097211 4.633682 2.389003 0.000000 40 H 4.973704 6.199891 5.988071 4.955817 0.000000 41 H 4.461144 6.230691 4.723857 2.501634 4.297755 42 H 6.204798 6.991369 4.582100 5.345889 4.213225 43 H 6.842570 5.654552 6.600921 8.272234 9.366276 44 H 7.148845 8.296948 3.767696 4.597788 6.605425 45 H 7.951032 6.661104 7.482480 9.248827 11.197192 46 H 5.534215 4.945371 4.347685 5.924006 9.469618 47 H 9.689430 8.460512 8.859908 10.691177 13.301847 48 H 7.841336 7.199080 6.451516 8.004088 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127481 0.000000 43 H 10.431394 7.514602 0.000000 44 H 5.501819 4.169017 9.341491 0.000000 45 H 11.600506 9.311767 2.266641 10.393281 0.000000 46 H 8.400483 8.025083 4.774354 7.657026 4.295509 47 H 13.147513 11.272942 4.702306 11.668683 2.461120 48 H 10.446420 10.258408 6.322359 9.332967 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5901821989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3439 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000001007 -0.000003115 -0.000001927 2 9 0.000000542 -0.000002426 -0.000000143 3 9 -0.000000372 0.000001270 0.000000685 4 8 -0.000000367 0.000001419 0.000000711 5 7 0.000000109 -0.000001210 0.000003416 6 7 -0.000000105 -0.000000202 -0.000001757 7 7 -0.000000126 0.000000257 0.000004385 8 7 -0.000000218 -0.000001400 0.000005304 9 7 -0.000000647 0.000002682 -0.000001158 10 6 -0.000000254 0.000000038 0.000000255 11 6 0.000000206 -0.000000509 -0.000001592 12 6 0.000000089 -0.000001370 0.000001460 13 6 -0.000000129 0.000000294 0.000000449 14 6 -0.000000044 0.000001104 -0.000002705 15 6 0.000000492 -0.000001085 -0.000001719 16 6 0.000000213 -0.000000799 -0.000000045 17 6 -0.000000267 0.000001912 0.000000942 18 6 0.000000163 -0.000001198 -0.000001640 19 6 0.000000266 -0.000000629 0.000000430 20 6 -0.000000521 0.000002293 0.000000741 21 6 0.000000280 -0.000002054 0.000003644 22 6 0.000000598 -0.000002805 -0.000001776 23 6 -0.000000313 0.000000953 0.000000708 24 6 0.000000269 -0.000000261 -0.000001664 25 6 -0.000000518 0.000000297 0.000005136 26 6 0.000000555 -0.000001117 -0.000001968 27 6 -0.000000182 0.000001358 -0.000001251 28 6 0.000000193 -0.000000375 -0.000001936 29 6 -0.000000436 0.000002133 -0.000001102 30 6 -0.000000393 0.000001184 -0.000001258 31 6 -0.000000023 0.000002223 -0.000001472 32 1 0.000000439 -0.000001441 -0.000001904 33 1 0.000000225 -0.000001458 0.000001565 34 1 0.000000545 -0.000002531 0.000001032 35 1 -0.000000300 0.000001974 -0.000002386 36 1 -0.000000141 0.000001482 -0.000002663 37 1 0.000000107 0.000000643 -0.000004010 38 1 -0.000000405 0.000001515 0.000001869 39 1 -0.000000722 0.000002926 0.000000828 40 1 0.000000306 -0.000001604 0.000000102 41 1 -0.000000832 0.000003495 0.000001011 42 1 0.000000500 -0.000003127 0.000003410 43 1 0.000000891 -0.000003754 -0.000002100 44 1 -0.000000602 0.000001065 0.000006239 45 1 0.000000654 -0.000002357 -0.000002489 46 1 -0.000000395 0.000001938 -0.000000792 47 1 0.000000332 -0.000000969 -0.000002285 48 1 -0.000000672 0.000003343 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000093 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= 5.82D-11 DEPred=-1.54D-11 R=-3.77D+00 Trust test=-3.77D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.68359416D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87572 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90085 D6 -0.82200 0.00000 0.00000 0.00002 0.00002 -0.82198 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30001 D8 3.02899 -0.00000 0.00000 -0.00003 -0.00003 3.02895 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00003 -0.00003 -1.01979 D11 1.05770 -0.00000 0.00000 -0.00003 -0.00003 1.05767 D12 3.12697 -0.00000 0.00000 -0.00003 -0.00003 3.12693 D13 1.96671 -0.00000 0.00000 -0.00008 -0.00008 1.96663 D14 -2.23901 -0.00000 0.00000 -0.00008 -0.00008 -2.23909 D15 -0.16975 -0.00000 0.00000 -0.00008 -0.00008 -0.16983 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00004 0.00004 -3.01907 D19 0.12975 0.00000 0.00000 0.00004 0.00004 0.12979 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00002 -0.00002 -0.92973 D31 1.22382 -0.00000 0.00000 -0.00002 -0.00002 1.22380 D32 -3.00989 -0.00000 0.00000 -0.00001 -0.00001 -3.00990 D33 -2.99581 -0.00000 0.00000 -0.00002 -0.00002 -2.99583 D34 -0.84227 -0.00000 0.00000 -0.00002 -0.00002 -0.84229 D35 1.20721 -0.00000 0.00000 -0.00002 -0.00002 1.20719 D36 1.16422 -0.00000 0.00000 -0.00002 -0.00002 1.16421 D37 -2.96542 -0.00000 0.00000 -0.00002 -0.00002 -2.96544 D38 -0.91594 -0.00000 0.00000 -0.00001 -0.00001 -0.91596 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04300 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09972 D50 1.18182 -0.00000 0.00000 -0.00001 -0.00001 1.18181 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95865 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00002 -0.00002 2.20571 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08751 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06344 D58 3.11856 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12914 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03936 D63 1.86188 -0.00000 0.00000 -0.00001 -0.00001 1.86188 D64 -1.28327 -0.00000 0.00000 -0.00001 -0.00001 -1.28328 D65 -2.25645 -0.00000 0.00000 -0.00001 -0.00001 -2.25646 D66 0.88158 -0.00000 0.00000 -0.00001 -0.00001 0.88157 D67 -0.17301 -0.00000 0.00000 -0.00001 -0.00001 -0.17302 D68 2.96503 -0.00000 0.00000 -0.00001 -0.00001 2.96502 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13592 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12671 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95748 -0.00000 0.00000 -0.00001 -0.00001 -2.95749 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19220 -0.00000 0.00000 -0.00001 -0.00001 0.19218 D92 -2.94933 -0.00000 0.00000 -0.00002 -0.00002 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.271012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758498 -1.549729 2.613177 2 9 0 -3.555820 -0.925817 1.739873 3 9 0 -6.938329 -0.987077 -1.492607 4 8 0 -0.783342 0.307750 -1.220924 5 7 0 -2.204922 2.004748 0.785092 6 7 0 1.569482 -1.036490 0.238558 7 7 0 -1.995505 2.742893 -0.324541 8 7 0 -3.831151 3.466020 0.764856 9 7 0 8.697620 0.778709 -1.731892 10 6 0 -1.506805 -0.179081 -0.116084 11 6 0 -0.867416 -1.537294 0.291571 12 6 0 -1.388701 0.834281 1.047794 13 6 0 -2.976209 -0.397387 -0.489818 14 6 0 -0.783716 -2.490920 -0.902924 15 6 0 0.499043 -1.348805 0.899847 16 6 0 -3.934696 -0.765148 0.452703 17 6 0 -3.419972 -0.236677 -1.803078 18 6 0 2.669546 -0.932263 1.066365 19 6 0 -5.269999 -0.969446 0.151994 20 6 0 -4.751605 -0.432605 -2.158593 21 6 0 -3.308030 2.438320 1.413171 22 6 0 2.416840 -1.173134 2.389469 23 6 0 -5.651459 -0.795731 -1.169811 24 6 0 3.974377 -0.574138 0.479061 25 6 0 -2.994531 3.608082 -0.292214 26 6 0 5.158487 -0.666092 1.222932 27 6 0 4.034991 -0.132645 -0.849052 28 6 0 6.375848 -0.317000 0.660342 29 6 0 5.247875 0.217458 -1.423073 30 6 0 6.421648 0.126924 -0.666884 31 6 0 7.682366 0.487942 -1.256680 32 1 0 -1.519047 -1.968835 1.058471 33 1 0 -0.344534 1.144811 1.133358 34 1 0 -1.720197 0.407369 1.994194 35 1 0 -0.125941 -2.073269 -1.665863 36 1 0 -1.773967 -2.651220 -1.335266 37 1 0 -0.383398 -3.454957 -0.582184 38 1 0 -1.027212 1.242366 -1.341055 39 1 0 -2.694773 0.040942 -2.558908 40 1 0 -5.980315 -1.250681 0.919173 41 1 0 -5.092920 -0.308868 -3.179145 42 1 0 -3.676260 1.985153 2.323121 43 1 0 3.096224 -1.142873 3.228381 44 1 0 -3.115940 4.364886 -1.053803 45 1 0 5.135646 -1.024002 2.246406 46 1 0 3.118277 -0.065566 -1.422793 47 1 0 7.289921 -0.391368 1.238446 48 1 0 5.291625 0.561281 -2.450384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445814 0.000000 3 F 8.741577 4.679107 0.000000 4 O 4.530764 4.239651 6.295574 0.000000 5 N 4.975747 3.365225 6.045169 2.987439 0.000000 6 N 2.561234 5.341807 8.682293 3.077799 4.877905 7 N 5.885688 4.489524 6.301473 2.864046 1.349074 8 N 7.045488 4.507183 5.880541 4.817378 2.186400 9 N 9.345101 12.849332 15.737158 9.506394 11.256279 10 C 3.802517 2.863678 5.661194 1.407507 2.463453 11 C 2.834361 3.114322 6.351536 2.387237 3.818187 12 C 3.569928 2.876338 6.369407 2.406403 1.450939 13 C 4.990441 2.363621 4.129372 2.416692 2.826753 14 C 3.953129 4.137449 6.363059 2.816679 5.008020 15 C 1.744473 4.162508 7.821072 2.980999 4.309399 16 C 5.225828 1.351358 3.585427 3.726012 3.282518 17 C 6.219889 3.611906 3.610862 2.754473 3.633037 18 C 2.534955 6.261695 9.942967 4.323397 5.697859 19 C 6.537348 2.337022 2.342722 4.862739 4.317562 20 C 7.374211 4.107456 2.352177 4.144208 4.592556 21 C 5.820755 3.389034 5.775462 4.225143 1.341385 22 C 1.715217 6.012970 10.130366 5.046695 5.833837 23 C 7.481113 3.588159 1.340464 4.991878 4.852107 24 C 3.980968 7.643114 11.097078 5.128700 6.702839 25 C 7.009246 5.000066 6.173327 4.079712 2.086803 26 C 4.698245 8.733489 12.402021 6.498164 7.845055 27 C 4.972983 8.059284 11.025332 4.852687 6.795248 28 C 6.073533 10.008699 13.503758 7.428558 8.890202 29 C 6.290371 9.424242 12.245787 6.035279 7.975875 30 C 6.755829 10.317490 13.431745 7.228522 8.947188 31 C 8.189496 11.716435 14.696804 8.467701 10.209212 32 H 2.789260 2.387601 6.069634 3.304503 4.041599 33 H 3.266051 3.868813 7.410719 2.536901 2.078900 34 H 3.218276 2.282887 6.428931 3.350315 2.061191 35 H 4.400740 4.967872 6.900613 2.509861 5.192261 36 H 4.818388 3.950758 5.428144 3.122486 5.134168 37 H 3.891549 4.674693 7.063031 3.837436 5.915723 38 H 5.159506 4.537288 6.319389 0.973350 2.547298 39 H 6.419173 4.489492 4.494617 2.348395 3.908813 40 H 6.954903 2.580168 2.608439 5.832431 4.986922 41 H 8.326453 5.190380 2.590350 4.773606 5.422963 42 H 5.678609 2.971268 5.833954 4.872670 2.128556 43 H 2.451320 6.820004 11.090727 6.078787 6.631692 44 H 7.964965 5.999138 6.591412 4.682872 3.127576 45 H 4.423837 8.706767 12.639717 6.987873 8.074201 46 H 4.905135 7.435459 10.098979 3.924633 6.123513 47 H 6.774302 10.870471 14.500227 8.468461 9.803007 48 H 7.116547 9.901867 12.364728 6.203311 8.291569 6 7 8 9 10 6 N 0.000000 7 N 5.225892 0.000000 8 N 7.050987 2.253730 0.000000 9 N 7.614984 10.962736 13.054712 0.000000 10 C 3.213170 2.969885 4.411962 10.375861 0.000000 11 C 2.488389 4.469025 5.834457 10.047297 1.555552 12 C 3.592422 2.427821 3.601620 10.462486 1.547729 13 C 4.647826 3.294003 4.151030 11.798485 1.531823 14 C 2.992639 5.403310 6.895904 10.063468 2.546875 15 C 1.296411 4.946098 6.476986 8.869557 2.534521 16 C 5.515021 4.083005 4.243931 12.912449 2.561571 17 C 5.450012 3.618428 4.524746 12.160268 2.551367 18 C 1.380677 6.099516 7.854608 6.862605 4.405380 19 C 6.840357 4.973014 4.703110 14.202094 3.854630 20 C 6.787279 4.587333 4.959141 13.510404 3.842505 21 C 6.102797 2.198893 1.322927 12.521236 3.526162 22 C 2.315838 6.493837 7.949749 7.761669 4.760350 23 C 7.360941 5.157746 5.021851 14.446137 4.320736 24 C 2.460718 6.876624 8.793795 5.387720 5.527533 25 C 6.533297 1.321987 1.355549 12.115462 4.072709 26 C 3.739940 8.074370 9.904432 4.831552 6.815883 27 C 2.842282 6.701545 8.799504 4.832192 5.590250 28 C 4.878189 8.967301 10.886000 3.509129 7.921999 29 C 4.226580 7.749267 9.887816 3.508720 6.891383 30 C 5.071181 8.820938 10.877469 2.595981 7.953451 31 C 6.475105 9.980725 12.063028 1.158064 9.283681 32 H 3.328743 4.933570 5.913517 10.941453 2.140782 33 H 3.036807 2.721221 4.204795 9.492325 2.159785 34 H 3.998621 3.302575 3.914428 11.070345 2.200622 35 H 2.752488 5.337587 7.093709 9.273261 2.810080 36 H 4.032732 5.492458 6.786983 11.026145 2.769341 37 H 3.215018 6.409261 7.848659 10.085170 3.494375 38 H 3.798840 2.054866 4.152298 9.743721 1.936769 39 H 5.212538 3.575180 4.906111 11.446173 2.725265 40 H 7.583439 5.777039 5.185556 15.052852 4.715122 41 H 7.523146 5.201537 5.603302 13.908859 4.717988 42 H 6.402620 3.226333 2.155260 13.077139 3.916653 43 H 3.358765 7.324489 8.677521 7.724793 5.770807 44 H 7.266239 2.101917 2.151048 12.364492 4.910832 45 H 4.092571 8.464785 10.136999 5.635981 7.100521 46 H 2.470131 5.936696 8.096448 5.651320 4.807469 47 H 5.842892 9.923994 11.780576 3.489069 8.902932 48 H 4.861854 7.898158 10.099521 3.487737 7.226046 11 12 13 14 15 11 C 0.000000 12 C 2.543223 0.000000 13 C 2.521303 2.530106 0.000000 14 C 1.530760 3.902342 3.059504 0.000000 15 C 1.507560 2.889867 3.861831 2.489956 0.000000 16 C 3.167078 3.065028 1.393660 3.839881 4.494289 17 C 3.548902 3.660667 1.395494 3.583537 4.888896 18 C 3.671030 4.426104 5.880676 4.269956 2.216375 19 C 4.441247 4.372684 2.449622 4.853295 5.829669 20 C 4.723407 4.816123 2.436818 4.643007 6.145143 21 C 4.797926 2.527897 3.431137 6.002821 5.394406 22 C 3.914093 4.506878 6.162553 4.777026 2.434704 23 C 5.056938 5.074034 2.788912 5.161377 6.512914 24 C 4.940221 5.574021 7.020015 5.312569 3.585404 25 C 5.598243 3.473943 4.010382 6.516019 6.180355 26 C 6.159377 6.719187 8.317391 6.569554 4.720265 27 C 5.225672 5.826612 7.025387 5.365100 4.128029 28 C 7.354588 7.858994 9.422860 7.643892 5.971501 29 C 6.589077 7.108432 8.299672 6.632191 5.513669 30 C 7.537818 8.027579 9.414137 7.669817 6.301561 31 C 8.921739 9.365619 10.722738 8.981832 7.721682 32 H 1.094982 2.806165 2.643855 2.158785 2.117141 33 H 2.859318 1.092719 3.455255 4.190211 2.642777 34 H 2.721742 1.089870 2.897501 4.203614 3.034266 35 H 2.160695 4.172811 3.509373 1.090494 2.738306 36 H 2.170084 4.239825 2.690712 1.092343 3.443630 37 H 2.162210 4.697343 4.009980 1.092015 2.722314 38 H 3.227617 2.450267 2.685513 3.766786 3.750369 39 H 3.735679 3.917080 2.133653 3.578373 4.908650 40 H 5.159242 5.044455 3.426079 5.644721 6.480130 41 H 5.604444 5.735420 3.423563 5.339642 6.999264 42 H 4.942109 2.860750 3.752225 6.229720 5.529389 43 H 4.948824 5.364574 7.159273 5.825706 3.494257 44 H 6.457679 4.457043 4.797587 7.243211 7.037834 45 H 6.334161 6.888904 8.583808 6.863598 4.839092 46 H 4.581569 5.217890 6.174408 4.623652 3.728504 47 H 8.291674 8.766815 10.410589 8.612618 6.866393 48 H 7.060886 7.545763 8.551020 6.972828 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634796 6.767553 0.000000 19 C 1.383907 2.789598 7.992111 0.000000 20 C 2.756228 1.392130 8.107003 2.428115 0.000000 21 C 3.402561 4.184781 6.871136 4.129499 4.804541 22 C 6.652783 7.247260 1.368388 8.008451 8.521729 23 C 2.362364 2.386022 8.617322 1.386672 1.385383 24 C 7.911423 7.745866 1.475047 9.258603 9.117018 25 C 4.534750 4.152817 7.385271 5.131164 4.785168 26 C 9.126283 9.106651 2.508025 10.487720 10.473737 27 C 8.100033 7.516479 2.484482 9.396019 8.888709 28 C 10.322367 10.101137 3.778899 11.675181 11.479546 29 C 9.423569 8.688050 3.763900 10.701180 10.047546 30 C 10.454813 9.913658 4.266649 11.771457 11.286268 31 C 11.808825 11.139369 5.704549 13.110000 12.500580 32 H 2.766076 3.847382 4.314957 3.986242 4.812373 33 H 4.123166 4.470960 3.661066 5.449162 5.722540 34 H 2.941937 4.209905 4.682449 4.229706 5.209667 35 H 4.550397 3.773929 4.072065 5.566361 4.932680 36 H 3.379770 2.959425 5.335490 4.154822 3.803478 37 H 4.573596 4.590064 4.289775 5.531334 5.540840 38 H 3.962466 2.850673 4.918405 5.012240 4.164733 39 H 3.355144 1.083635 6.547187 3.873198 2.148269 40 H 2.153577 3.872235 8.656971 1.082684 3.413447 41 H 3.839270 2.167378 8.869546 3.400619 1.083205 42 H 3.336078 4.693371 7.096479 3.997931 5.204583 43 H 7.568414 8.282366 2.213758 8.915600 9.545281 44 H 5.408990 4.672069 8.125684 5.877841 5.187666 45 H 9.249620 9.498253 2.735427 10.614471 10.840273 46 H 7.331529 6.551534 2.673655 8.582548 7.912722 47 H 11.258291 11.134478 4.655109 12.620069 12.511592 48 H 9.762802 8.771982 4.633950 10.984689 10.096505 21 22 23 24 25 21 C 0.000000 22 C 6.838852 0.000000 23 C 4.756316 8.826571 0.000000 24 C 7.936051 2.536608 9.768552 0.000000 25 C 2.091640 7.702882 5.217568 8.164037 0.000000 26 C 9.019727 3.022338 11.072351 1.401398 9.329305 27 C 8.102312 3.766836 9.714416 1.400883 7.982310 28 C 10.096337 4.404156 12.175170 2.421992 10.203804 29 C 9.283319 4.948129 10.949254 2.422093 8.984009 30 C 10.214489 5.202877 12.118751 2.791739 10.046056 31 C 11.476971 6.616596 13.395755 4.229656 11.165196 32 H 4.769621 4.230355 4.839240 5.697245 5.924812 33 H 3.245576 3.817836 6.101946 4.694240 3.888758 34 H 2.642643 4.446269 5.187793 5.973874 4.134749 35 H 6.321438 4.870493 5.692936 4.864227 6.511027 36 H 5.984201 5.798384 4.301762 6.375697 6.461934 37 H 6.875000 4.677476 5.930367 5.330626 7.535823 38 H 3.770702 5.622540 5.056364 5.623914 3.250696 39 H 4.679841 7.217272 3.372181 7.354260 4.237009 40 H 4.581908 8.525257 2.163095 9.987358 5.830090 41 H 5.641121 9.388979 2.141594 9.781039 5.299067 42 H 1.081186 6.863312 4.882141 8.275433 3.152559 43 H 7.558730 1.079931 9.797273 2.941663 8.489019 44 H 3.136003 8.552043 5.751025 8.775888 1.080514 45 H 9.163930 2.726649 11.317433 2.162044 9.695389 46 H 7.457181 4.031385 8.803716 2.146765 7.220825 47 H 10.970607 5.067833 13.169758 3.406303 11.140398 48 H 9.612720 5.890395 11.101010 3.406752 9.088513 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152851 8.075669 7.531877 8.391882 33 H 5.794017 4.974141 6.893777 6.218550 7.075180 34 H 7.004532 6.441883 8.237100 7.763235 8.570276 35 H 6.184696 4.663320 7.125234 5.846731 6.979235 36 H 7.651407 6.350088 8.709220 7.585729 8.679454 37 H 6.461324 5.534541 7.555002 6.775320 7.690624 38 H 6.962695 5.268645 7.825760 6.358764 7.562026 39 H 8.745051 6.945752 9.631608 8.025393 9.311084 40 H 11.158267 10.231470 12.394092 11.563468 12.578635 41 H 11.162313 9.422268 12.094394 10.502040 11.793500 42 H 9.289364 8.602973 10.445555 9.838644 10.693965 43 H 2.915832 4.304336 4.246507 5.302465 5.276734 44 H 9.947884 8.450178 10.721585 9.342960 10.443926 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400886 3.328645 0.000000 34 H 9.949014 2.561715 1.782501 0.000000 35 H 8.227811 3.061641 4.270769 4.700132 0.000000 36 H 9.964073 2.502121 4.748393 4.521411 1.777446 37 H 9.003219 2.487972 4.909426 4.831389 1.774742 38 H 8.742598 4.038742 2.568713 3.507326 3.451265 39 H 10.468076 4.301973 4.513865 4.670633 3.444753 40 H 13.943672 4.520848 6.127503 4.696105 6.452346 41 H 12.943674 5.786661 6.577084 6.217049 5.483978 42 H 12.003125 4.678347 3.636222 2.534518 6.707277 43 H 6.618764 5.166377 4.632649 5.208107 5.933095 44 H 11.474984 6.864968 4.778414 5.186552 7.124925 45 H 4.587305 6.825602 5.997916 7.008211 6.640114 46 H 4.600530 5.593199 4.471016 5.942247 3.822944 47 H 2.674482 8.950905 7.788183 9.076969 8.139951 48 H 2.673191 8.068382 6.704476 8.303229 6.075059 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964554 4.801586 0.000000 39 H 3.097244 4.633704 2.389005 0.000000 40 H 4.973667 6.199870 5.988083 4.955817 0.000000 41 H 4.461160 6.230705 4.723863 2.501633 4.297754 42 H 6.204713 6.991319 4.582071 5.345791 4.213118 43 H 6.842569 5.654548 6.600897 8.272230 9.366303 44 H 7.148835 8.296936 3.767682 4.597739 6.605443 45 H 7.951036 6.661105 7.482454 9.248817 11.197211 46 H 5.534195 4.945334 4.347695 5.923990 9.469619 47 H 9.689427 8.460502 8.859888 10.691160 13.301861 48 H 7.841316 7.199043 6.451526 8.004067 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127348 0.000000 43 H 10.431397 7.514691 0.000000 44 H 5.501773 4.169017 9.341492 0.000000 45 H 11.600499 9.311852 2.266638 10.393275 0.000000 46 H 8.400460 8.025152 4.774358 7.657056 4.295509 47 H 13.147496 11.273043 4.702308 11.668688 2.461119 48 H 10.446388 10.258495 6.322365 9.333005 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894098 0.0617286 0.0598151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907893029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3553. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1344 232. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000003137 -0.000002070 2 9 0.000000449 -0.000002422 -0.000000078 3 9 -0.000000279 0.000001280 0.000000725 4 8 -0.000000277 0.000001435 0.000000645 5 7 -0.000000199 -0.000000981 0.000002558 6 7 0.000000614 -0.000000161 -0.000001292 7 7 -0.000000407 0.000000044 0.000003464 8 7 0.000000080 -0.000001097 0.000005300 9 7 -0.000000316 0.000002841 -0.000001322 10 6 0.000000297 -0.000000083 0.000000379 11 6 0.000000091 -0.000000303 -0.000001477 12 6 0.000000387 -0.000001344 0.000001539 13 6 -0.000000210 0.000000417 0.000000304 14 6 -0.000000085 0.000000870 -0.000002815 15 6 0.000000047 -0.000001149 -0.000001569 16 6 0.000000226 -0.000000946 0.000000549 17 6 -0.000000665 0.000001958 0.000000471 18 6 0.000000612 -0.000000997 -0.000001810 19 6 -0.000000079 -0.000000583 0.000000130 20 6 -0.000000552 0.000002230 0.000000885 21 6 0.000000272 -0.000002075 0.000004477 22 6 0.000000945 -0.000002724 -0.000002294 23 6 -0.000000148 0.000001019 0.000000512 24 6 -0.000000012 -0.000000354 -0.000001614 25 6 -0.000000098 -0.000000032 0.000005615 26 6 0.000000083 -0.000001112 -0.000002213 27 6 -0.000000261 0.000001237 -0.000000891 28 6 0.000000192 -0.000000300 -0.000001889 29 6 -0.000000385 0.000002034 -0.000000861 30 6 0.000000044 0.000001378 -0.000001614 31 6 -0.000000770 0.000001935 -0.000001114 32 1 0.000000413 -0.000001405 -0.000001921 33 1 0.000000164 -0.000001395 0.000001653 34 1 0.000000407 -0.000002696 0.000001063 35 1 -0.000000240 0.000002060 -0.000002419 36 1 -0.000000150 0.000001467 -0.000002667 37 1 0.000000115 0.000000696 -0.000004022 38 1 -0.000000482 0.000001580 0.000001916 39 1 -0.000000608 0.000002862 0.000000905 40 1 0.000000373 -0.000001593 0.000000204 41 1 -0.000000793 0.000003460 0.000001122 42 1 0.000000324 -0.000003157 0.000003609 43 1 0.000000976 -0.000003700 -0.000002138 44 1 -0.000000602 0.000000984 0.000006258 45 1 0.000000674 -0.000002408 -0.000002491 46 1 -0.000000314 0.000001961 -0.000000786 47 1 0.000000393 -0.000001001 -0.000002287 48 1 -0.000000684 0.000003406 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 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 0.000000418 RMS 0.000000117 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= 5.37D-11 DEPred=-6.27D-11 R=-8.56D-01 Trust test=-8.56D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.08992849D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46446 0.53554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 -0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87572 -0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 -0.00000 0.00000 1.92834 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92740 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11378 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90085 0.00000 -0.00001 0.00000 -0.00001 -2.90086 D6 -0.82198 -0.00000 -0.00001 0.00000 -0.00001 -0.82199 D7 1.30001 0.00000 -0.00001 0.00000 -0.00001 1.30000 D8 3.02895 0.00000 0.00002 0.00000 0.00002 3.02897 D9 0.01396 0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01979 0.00000 0.00002 -0.00000 0.00002 -1.01978 D11 1.05767 0.00000 0.00002 -0.00000 0.00002 1.05769 D12 3.12693 0.00000 0.00002 -0.00000 0.00002 3.12695 D13 1.96663 0.00000 0.00004 0.00000 0.00004 1.96667 D14 -2.23909 0.00000 0.00004 0.00000 0.00004 -2.23905 D15 -0.16983 0.00000 0.00004 0.00000 0.00004 -0.16979 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01907 -0.00000 -0.00002 -0.00000 -0.00002 -3.01909 D19 0.12979 -0.00000 -0.00002 -0.00000 -0.00002 0.12977 D20 -0.00441 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00001 -0.00000 0.00001 -0.92973 D31 1.22380 0.00000 0.00001 -0.00000 0.00001 1.22381 D32 -3.00990 -0.00000 0.00001 -0.00000 0.00001 -3.00990 D33 -2.99583 0.00000 0.00001 -0.00000 0.00001 -2.99582 D34 -0.84229 0.00000 0.00001 -0.00000 0.00001 -0.84228 D35 1.20719 0.00000 0.00001 -0.00000 0.00001 1.20720 D36 1.16421 0.00000 0.00001 -0.00000 0.00001 1.16422 D37 -2.96544 0.00000 0.00001 -0.00000 0.00001 -2.96543 D38 -0.91596 -0.00000 0.00001 -0.00000 0.00001 -0.91595 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 -0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04300 0.00000 0.00001 -0.00000 0.00000 -3.04300 D49 0.09972 0.00000 0.00001 -0.00000 0.00001 0.09973 D50 1.18181 -0.00000 0.00001 -0.00000 0.00000 1.18182 D51 -1.95865 -0.00000 0.00001 -0.00000 0.00001 -1.95864 D52 -0.93701 0.00000 0.00001 -0.00000 0.00001 -0.93701 D53 2.20571 0.00000 0.00001 -0.00000 0.00001 2.20572 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 -0.00000 0.00000 -3.08751 D57 -1.06344 0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 -0.00000 0.00000 3.11856 D59 1.02634 0.00000 0.00000 -0.00000 0.00000 1.02634 D60 -3.12914 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 -0.00000 0.00000 1.05286 D62 -1.03936 -0.00000 0.00000 -0.00000 0.00000 -1.03936 D63 1.86188 -0.00000 0.00000 -0.00000 0.00000 1.86188 D64 -1.28328 0.00000 0.00001 -0.00000 0.00000 -1.28327 D65 -2.25646 -0.00000 0.00000 -0.00000 0.00000 -2.25646 D66 0.88157 0.00000 0.00001 -0.00000 0.00000 0.88158 D67 -0.17302 0.00000 0.00000 -0.00000 0.00000 -0.17301 D68 2.96502 0.00000 0.00001 -0.00000 0.00000 2.96502 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13592 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12671 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 -0.00000 0.00001 0.00000 0.00001 -2.95749 D90 0.18416 0.00000 0.00001 0.00000 0.00001 0.18417 D91 0.19218 0.00000 0.00001 0.00000 0.00001 0.19219 D92 -2.94935 0.00000 0.00001 0.00000 0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13353 0.00000 0.00000 -0.00000 0.00000 -3.13353 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 -0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.641951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758490 -1.549735 2.613170 2 9 0 -3.555817 -0.925803 1.739875 3 9 0 -6.938336 -0.987084 -1.492594 4 8 0 -0.783347 0.307739 -1.220940 5 7 0 -2.204914 2.004746 0.785080 6 7 0 1.569479 -1.036494 0.238554 7 7 0 -1.995514 2.742878 -0.324565 8 7 0 -3.831112 3.466051 0.764883 9 7 0 8.697617 0.778729 -1.731874 10 6 0 -1.506806 -0.179088 -0.116095 11 6 0 -0.867418 -1.537300 0.291561 12 6 0 -1.388694 0.834277 1.047780 13 6 0 -2.976213 -0.397392 -0.489822 14 6 0 -0.783717 -2.490928 -0.902933 15 6 0 0.499039 -1.348811 0.899840 16 6 0 -3.934697 -0.765143 0.452705 17 6 0 -3.419980 -0.236694 -1.803082 18 6 0 2.669541 -0.932266 1.066363 19 6 0 -5.270002 -0.969441 0.152002 20 6 0 -4.751614 -0.432622 -2.158592 21 6 0 -3.307992 2.438346 1.413190 22 6 0 2.416833 -1.173138 2.389467 23 6 0 -5.651465 -0.795737 -1.169804 24 6 0 3.974373 -0.574136 0.479063 25 6 0 -2.994521 3.608088 -0.292213 26 6 0 5.158482 -0.666098 1.222934 27 6 0 4.034987 -0.132632 -0.849046 28 6 0 6.375843 -0.317002 0.660349 29 6 0 5.247872 0.217475 -1.423063 30 6 0 6.421644 0.126935 -0.666873 31 6 0 7.682363 0.487957 -1.256666 32 1 0 -1.519051 -1.968840 1.058461 33 1 0 -0.344526 1.144804 1.133338 34 1 0 -1.720187 0.407367 1.994182 35 1 0 -0.125939 -2.073277 -1.665871 36 1 0 -1.773968 -2.651226 -1.335277 37 1 0 -0.383402 -3.454965 -0.582191 38 1 0 -1.027222 1.242353 -1.341076 39 1 0 -2.694782 0.040917 -2.558917 40 1 0 -5.980316 -1.250668 0.919185 41 1 0 -5.092931 -0.308894 -3.179144 42 1 0 -3.676205 1.985193 2.323155 43 1 0 3.096214 -1.142875 3.228380 44 1 0 -3.115939 4.364887 -1.053805 45 1 0 5.135640 -1.024019 2.246405 46 1 0 3.118274 -0.065547 -1.422787 47 1 0 7.289916 -0.391376 1.238452 48 1 0 5.291623 0.561308 -2.450370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445805 0.000000 3 F 8.741567 4.679107 0.000000 4 O 4.530769 4.239652 6.295574 0.000000 5 N 4.975742 3.365218 6.045174 2.987441 0.000000 6 N 2.561234 5.341805 8.682294 3.077804 4.877896 7 N 5.885691 4.489508 6.301460 2.864043 1.349073 8 N 7.045475 4.507192 5.880599 4.817396 2.186399 9 N 9.345100 12.849324 15.737165 9.506396 11.256258 10 C 3.802516 2.863679 5.661195 1.407507 2.463453 11 C 2.834360 3.114327 6.351535 2.387237 3.818187 12 C 3.569924 2.876335 6.369409 2.406403 1.450939 13 C 4.990436 2.363622 4.129371 2.416693 2.826755 14 C 3.953129 4.137461 6.363064 2.816676 5.008021 15 C 1.744473 4.162506 7.821070 2.981004 4.309394 16 C 5.225820 1.351358 3.585428 3.726013 3.282516 17 C 6.219885 3.611906 3.610862 2.754474 3.633045 18 C 2.534955 6.261689 9.942966 4.323402 5.697848 19 C 6.537339 2.337022 2.342722 4.862739 4.317562 20 C 7.374205 4.107456 2.352177 4.144209 4.592564 21 C 5.820740 3.389047 5.775513 4.225158 1.341384 22 C 1.715217 6.012960 10.130360 5.046701 5.833828 23 C 7.481105 3.588159 1.340464 4.991879 4.852112 24 C 3.980968 7.643107 11.097079 5.128705 6.702825 25 C 7.009242 5.000060 6.173345 4.079721 2.086802 26 C 4.698244 8.733481 12.402021 6.498170 7.845044 27 C 4.972983 8.059277 11.025338 4.852688 6.795227 28 C 6.073533 10.008691 13.503760 7.428563 8.890189 29 C 6.290370 9.424235 12.245794 6.035280 7.975854 30 C 6.755829 10.317482 13.431751 7.228525 8.947170 31 C 8.189495 11.716427 14.696811 8.467703 10.209192 32 H 2.789259 2.387607 6.069627 3.304503 4.041600 33 H 3.266051 3.868811 7.410722 2.536901 2.078901 34 H 3.218266 2.282883 6.428933 3.350314 2.061191 35 H 4.400739 4.967883 6.900623 2.509858 5.192261 36 H 4.818387 3.950776 5.428151 3.122479 5.134170 37 H 3.891549 4.674706 7.063033 3.837434 5.915723 38 H 5.159514 4.537285 6.319384 0.973350 2.547300 39 H 6.419170 4.489492 4.494617 2.348395 3.908824 40 H 6.954892 2.580167 2.608440 5.832431 4.986920 41 H 8.326447 5.190380 2.590350 4.773606 5.422974 42 H 5.678586 2.971298 5.834027 4.872688 2.128557 43 H 2.451321 6.819992 11.090720 6.078794 6.631681 44 H 7.964964 5.999129 6.591422 4.682880 3.127576 45 H 4.423837 8.706759 12.639714 6.987880 8.074194 46 H 4.905134 7.435453 10.098986 3.924631 6.123489 47 H 6.774302 10.870463 14.500229 8.468468 9.802996 48 H 7.116546 9.901861 12.364738 6.203310 8.291544 6 7 8 9 10 6 N 0.000000 7 N 5.225891 0.000000 8 N 7.050980 2.253730 0.000000 9 N 7.614983 10.962730 13.054676 0.000000 10 C 3.213168 2.969879 4.411979 10.375857 0.000000 11 C 2.488390 4.469020 5.834470 10.047297 1.555552 12 C 3.592411 2.427822 3.601621 10.462468 1.547728 13 C 4.647827 3.293991 4.151063 11.798485 1.531824 14 C 2.992642 5.403303 6.895928 10.063473 2.546875 15 C 1.296411 4.946098 6.476984 8.869556 2.534520 16 C 5.515020 4.082988 4.243959 12.912447 2.561572 17 C 5.450014 3.618420 4.524798 12.160275 2.551367 18 C 1.380677 6.099517 7.854589 6.862604 4.405379 19 C 6.840357 4.972997 4.703149 14.202094 3.854631 20 C 6.787281 4.587324 4.959202 13.510413 3.842506 21 C 6.102786 2.198893 1.322927 12.521198 3.526180 22 C 2.315838 6.493840 7.949727 7.761668 4.760349 23 C 7.360942 5.157733 5.021906 14.446142 4.320736 24 C 2.460718 6.876624 8.793771 5.387720 5.527531 25 C 6.533295 1.321987 1.355548 12.115445 4.072715 26 C 3.739938 8.074375 9.904407 4.831552 6.815882 27 C 2.842283 6.701536 8.799478 4.832192 5.590246 28 C 4.878188 8.967304 10.885971 3.509130 7.921997 29 C 4.226581 7.749258 9.887786 3.508719 6.891379 30 C 5.071181 8.820935 10.877437 2.595980 7.953448 31 C 6.475105 9.980721 12.062994 1.158064 9.283678 32 H 3.328744 4.933565 5.913531 10.941454 2.140781 33 H 3.036793 2.721229 4.204787 9.492302 2.159785 34 H 3.998608 3.302576 3.914426 11.070323 2.200621 35 H 2.752490 5.337581 7.093732 9.273265 2.810080 36 H 4.032734 5.492448 6.787017 11.026149 2.769340 37 H 3.215022 6.409254 7.848680 10.085179 3.494375 38 H 3.798846 2.054863 4.152313 9.743724 1.936769 39 H 5.212540 3.575178 4.906163 11.446183 2.725264 40 H 7.583438 5.777021 5.185588 15.052849 4.715123 41 H 7.523149 5.201531 5.603370 13.908872 4.717988 42 H 6.402605 3.226334 2.155260 13.077090 3.916675 43 H 3.358764 7.324493 8.677493 7.724791 5.770806 44 H 7.266240 2.101917 2.151048 12.364482 4.910837 45 H 4.092569 8.464795 10.136976 5.635981 7.100521 46 H 2.470133 5.936681 8.096423 5.651319 4.807463 47 H 5.842891 9.924001 11.780547 3.489070 8.902931 48 H 4.861855 7.898143 10.099489 3.487736 7.226040 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902341 3.059508 0.000000 15 C 1.507560 2.889861 3.861830 2.489956 0.000000 16 C 3.167080 3.065027 1.393661 3.839891 4.494287 17 C 3.548898 3.660671 1.395495 3.583534 4.888895 18 C 3.671031 4.426092 5.880675 4.269959 2.216375 19 C 4.441248 4.372684 2.449622 4.853304 5.829667 20 C 4.723403 4.816127 2.436818 4.643006 6.145141 21 C 4.797938 2.527897 3.431172 6.002843 5.394402 22 C 3.914093 4.506870 6.162550 4.777027 2.434704 23 C 5.056937 5.074036 2.788912 5.161382 6.512912 24 C 4.940221 5.574007 7.020015 5.312572 3.585404 25 C 5.598248 3.473944 4.010393 6.516028 6.180356 26 C 6.159377 6.719175 8.317391 6.569554 4.720264 27 C 5.225673 5.826592 7.025387 5.365107 4.128029 28 C 7.354588 7.858981 9.422861 7.643893 5.971500 29 C 6.589078 7.108412 8.299673 6.632198 5.513669 30 C 7.537819 8.027562 9.414138 7.669822 6.301561 31 C 8.921739 9.365601 10.722739 8.981837 7.721682 32 H 1.094982 2.806167 2.643851 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190207 2.642772 34 H 2.721739 1.089870 2.897501 4.203613 3.034256 35 H 2.160695 4.172807 3.509379 1.090494 2.738306 36 H 2.170084 4.239826 2.690717 1.092343 3.443630 37 H 2.162210 4.697341 4.009982 1.092015 2.722315 38 H 3.227618 2.450269 2.685510 3.766782 3.750375 39 H 3.735673 3.917083 2.133652 3.578364 4.908649 40 H 5.159243 5.044455 3.426079 5.644732 6.480127 41 H 5.604439 5.735425 3.423563 5.339638 6.999262 42 H 4.942127 2.860751 3.752271 6.229750 5.529383 43 H 4.948824 5.364565 7.159270 5.825707 3.494257 44 H 6.457683 4.457044 4.797593 7.243219 7.037837 45 H 6.334159 6.888897 8.583807 6.863595 4.839090 46 H 4.581571 5.217868 6.174408 4.623663 3.728506 47 H 8.291673 8.766804 10.410589 8.612618 6.866393 48 H 7.060887 7.545740 8.551021 6.972837 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634792 6.767555 0.000000 19 C 1.383907 2.789598 7.992107 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402592 4.184828 6.871114 4.129539 4.804595 22 C 6.652777 7.247260 1.368387 8.008444 8.521727 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911420 7.745870 1.475047 9.258601 9.117022 25 C 4.534753 4.152840 7.385265 5.131170 4.785194 26 C 9.126279 9.106655 2.508024 10.487716 10.473740 27 C 8.100031 7.516485 2.484482 9.396019 8.888716 28 C 10.322363 10.101143 3.778898 11.675179 11.479551 29 C 9.423567 8.688057 3.763899 10.701181 10.047554 30 C 10.454811 9.913665 4.266649 11.771457 11.286276 31 C 11.808822 11.139376 5.704549 13.110000 12.500588 32 H 2.766075 3.847374 4.314957 3.986238 4.812364 33 H 4.123165 4.470964 3.661052 5.449162 5.722543 34 H 2.941936 4.209908 4.682433 4.229706 5.209670 35 H 4.550408 3.773933 4.072066 5.566372 4.932686 36 H 3.379784 2.959419 5.335492 4.154835 3.803476 37 H 4.573604 4.590060 4.289779 5.531341 5.540837 38 H 3.962462 2.850670 4.918413 5.012235 4.164729 39 H 3.355144 1.083636 6.547190 3.873198 2.148269 40 H 2.153577 3.872235 8.656966 1.082684 3.413447 41 H 3.839270 2.167378 8.869549 3.400619 1.083205 42 H 3.336129 4.693428 7.096449 3.997994 5.204651 43 H 7.568406 8.282364 2.213758 8.915591 9.545278 44 H 5.408988 4.672088 8.125683 5.877841 5.187686 45 H 9.249615 9.498255 2.735427 10.614466 10.840273 46 H 7.331528 6.551540 2.673655 8.582550 7.912730 47 H 11.258287 11.134483 4.655109 12.620066 12.511596 48 H 9.762801 8.771990 4.633949 10.984692 10.096516 21 22 23 24 25 21 C 0.000000 22 C 6.838826 0.000000 23 C 4.756366 8.826566 0.000000 24 C 7.936024 2.536607 9.768553 0.000000 25 C 2.091640 7.702875 5.217585 8.164028 0.000000 26 C 9.019697 3.022338 11.072351 1.401398 9.329298 27 C 8.102282 3.766834 9.714420 1.400883 7.982295 28 C 10.096305 4.404155 12.175171 2.421992 10.203795 29 C 9.283286 4.948128 10.949260 2.422092 8.983993 30 C 10.214455 5.202876 12.118756 2.791739 10.046043 31 C 11.476935 6.616595 13.395760 4.229656 11.165180 32 H 4.769636 4.230355 4.839233 5.697245 5.924816 33 H 3.245566 3.817829 6.101948 4.694221 3.888758 34 H 2.642640 4.446255 5.187795 5.973855 4.134748 35 H 6.321457 4.870493 5.692945 4.864229 6.511037 36 H 5.984233 5.798385 4.301768 6.375700 6.461945 37 H 6.875019 4.677478 5.930369 5.330631 7.535831 38 H 3.770715 5.622549 5.056360 5.623921 3.250705 39 H 4.679885 7.217273 3.372181 7.354266 4.237038 40 H 4.581941 8.525247 2.163095 9.987353 5.830091 41 H 5.641176 9.388978 2.141594 9.781045 5.299098 42 H 1.081186 6.863276 4.882212 8.275396 3.152559 43 H 7.558698 1.079931 9.797266 2.941661 8.489010 44 H 3.136003 8.552041 5.751034 8.775885 1.080514 45 H 9.163903 2.726649 11.317430 2.162044 9.695386 46 H 7.457153 4.031384 8.803721 2.146765 7.220807 47 H 10.970574 5.067832 13.169759 3.406303 11.140390 48 H 9.612686 5.890394 11.101018 3.406752 9.088492 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805412 6.152852 8.075668 7.531878 8.391883 33 H 5.794004 4.974115 6.893762 6.218523 7.075159 34 H 7.004515 6.441861 8.237082 7.763212 8.570255 35 H 6.184695 4.663327 7.125235 5.846739 6.979239 36 H 7.651407 6.350094 8.709222 7.585736 8.679458 37 H 6.461326 5.534552 7.555005 6.775332 7.690632 38 H 6.962705 5.268647 7.825769 6.358766 7.562031 39 H 8.745057 6.945759 9.631615 8.025402 9.311093 40 H 11.158261 10.231468 12.394087 11.563467 12.578632 41 H 11.162319 9.422278 12.094402 10.502052 11.793511 42 H 9.289323 8.602937 10.445511 9.838604 10.693921 43 H 2.915832 4.304334 4.246506 5.302462 5.276732 44 H 9.947884 8.450168 10.721583 9.342950 10.443919 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400863 3.328648 0.000000 34 H 9.948992 2.561716 1.782501 0.000000 35 H 8.227816 3.061641 4.270761 4.700128 0.000000 36 H 9.964077 2.502121 4.748390 4.521413 1.777446 37 H 9.003227 2.487972 4.909423 4.831387 1.774742 38 H 8.742603 4.038741 2.568719 3.507328 3.451262 39 H 10.468086 4.301963 4.513869 4.670635 3.444750 40 H 13.943670 4.520846 6.127502 4.696104 6.452358 41 H 12.943687 5.786651 6.577089 6.217052 5.483982 42 H 12.003078 4.678370 3.636207 2.534515 6.707302 43 H 6.618762 5.166376 4.632642 5.208092 5.933095 44 H 11.474975 6.864970 4.778416 5.186551 7.124934 45 H 4.587305 6.825600 5.997910 7.008198 6.640110 46 H 4.600529 5.593201 4.470985 5.942224 3.822956 47 H 2.674482 8.950904 7.788170 9.076953 8.139950 48 H 2.673190 8.068384 6.704446 8.303205 6.075068 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964545 4.801584 0.000000 39 H 3.097229 4.633693 2.389004 0.000000 40 H 4.973683 6.199879 5.988078 4.955817 0.000000 41 H 4.461153 6.230698 4.723860 2.501634 4.297755 42 H 6.204757 6.991346 4.582086 5.345842 4.213177 43 H 6.842570 5.654550 6.600907 8.272231 9.366291 44 H 7.148843 8.296943 3.767689 4.597766 6.605438 45 H 7.951033 6.661101 7.482468 9.248822 11.197203 46 H 5.534205 4.945350 4.347691 5.923997 9.469619 47 H 9.689427 8.460503 8.859900 10.691168 13.301855 48 H 7.841325 7.199058 6.451523 8.004077 11.903519 41 42 43 44 45 41 H 0.000000 42 H 6.127418 0.000000 43 H 10.431395 7.514646 0.000000 44 H 5.501799 4.169017 9.341489 0.000000 45 H 11.600502 9.311812 2.266640 10.393279 0.000000 46 H 8.400471 8.025121 4.774356 7.657043 4.295509 47 H 13.147504 11.272997 4.702308 11.668689 2.461120 48 H 10.446403 10.258456 6.322362 9.332990 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5903384354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 470. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3131 2891. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000801 -0.000003194 -0.000001962 2 9 0.000000516 -0.000002403 -0.000000093 3 9 -0.000000300 0.000001289 0.000000720 4 8 -0.000000343 0.000001396 0.000000675 5 7 0.000000094 -0.000001221 0.000003077 6 7 0.000000158 -0.000000240 -0.000001577 7 7 -0.000000268 0.000000241 0.000003911 8 7 -0.000000001 -0.000001211 0.000005279 9 7 -0.000000491 0.000002758 -0.000001230 10 6 0.000000033 -0.000000007 0.000000306 11 6 0.000000188 -0.000000462 -0.000001551 12 6 0.000000207 -0.000001394 0.000001499 13 6 -0.000000100 0.000000372 0.000000389 14 6 -0.000000049 0.000001017 -0.000002738 15 6 0.000000337 -0.000001024 -0.000001700 16 6 0.000000127 -0.000000894 0.000000250 17 6 -0.000000488 0.000001930 0.000000659 18 6 0.000000312 -0.000001129 -0.000001743 19 6 0.000000103 -0.000000592 0.000000254 20 6 -0.000000544 0.000002249 0.000000848 21 6 0.000000143 -0.000001936 0.000004010 22 6 0.000000732 -0.000002730 -0.000001942 23 6 -0.000000228 0.000000970 0.000000622 24 6 0.000000156 -0.000000310 -0.000001659 25 6 -0.000000444 0.000000090 0.000005384 26 6 0.000000360 -0.000001129 -0.000002056 27 6 -0.000000233 0.000001306 -0.000001094 28 6 0.000000218 -0.000000331 -0.000001944 29 6 -0.000000398 0.000002107 -0.000000999 30 6 -0.000000124 0.000001288 -0.000001424 31 6 -0.000000431 0.000002072 -0.000001281 32 1 0.000000420 -0.000001433 -0.000001911 33 1 0.000000218 -0.000001424 0.000001596 34 1 0.000000481 -0.000002594 0.000001044 35 1 -0.000000279 0.000002009 -0.000002394 36 1 -0.000000152 0.000001475 -0.000002669 37 1 0.000000107 0.000000669 -0.000004018 38 1 -0.000000449 0.000001558 0.000001898 39 1 -0.000000660 0.000002897 0.000000865 40 1 0.000000343 -0.000001593 0.000000141 41 1 -0.000000808 0.000003478 0.000001061 42 1 0.000000446 -0.000003154 0.000003509 43 1 0.000000925 -0.000003727 -0.000002106 44 1 -0.000000595 0.000001009 0.000006259 45 1 0.000000661 -0.000002378 -0.000002494 46 1 -0.000000364 0.000001946 -0.000000788 47 1 0.000000346 -0.000000982 -0.000002288 48 1 -0.000000682 0.000003369 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000017 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= -7.96D-11 DEPred=-5.64D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.55450417D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11378 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82199 -0.00000 0.00000 -0.00000 -0.00000 -0.82199 D7 1.30000 -0.00000 0.00000 -0.00000 -0.00000 1.30000 D8 3.02897 0.00000 0.00000 0.00000 0.00000 3.02897 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 0.00000 0.00000 0.00000 -1.01977 D11 1.05769 0.00000 0.00000 0.00000 0.00000 1.05769 D12 3.12695 0.00000 0.00000 0.00000 0.00000 3.12695 D13 1.96667 0.00000 0.00000 0.00001 0.00001 1.96668 D14 -2.23905 0.00000 0.00000 0.00001 0.00001 -2.23904 D15 -0.16979 0.00000 0.00000 0.00001 0.00001 -0.16978 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 -0.00000 0.00000 -0.00000 -0.00000 -3.01910 D19 0.12977 -0.00000 0.00000 -0.00000 -0.00000 0.12976 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00000 0.00000 0.00000 -0.92973 D31 1.22381 0.00000 0.00000 0.00000 0.00000 1.22381 D32 -3.00990 0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99582 0.00000 0.00000 0.00000 0.00000 -2.99582 D34 -0.84228 0.00000 0.00000 0.00000 0.00000 -0.84228 D35 1.20720 0.00000 0.00000 0.00000 0.00000 1.20720 D36 1.16422 0.00000 0.00000 0.00000 0.00000 1.16422 D37 -2.96543 0.00000 0.00000 0.00000 0.00000 -2.96543 D38 -0.91595 0.00000 0.00000 0.00000 0.00000 -0.91595 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04300 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00000 0.00000 0.00000 0.09973 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 0.00000 0.00000 -1.95864 D52 -0.93701 0.00000 0.00000 0.00000 0.00000 -0.93701 D53 2.20572 0.00000 0.00000 0.00000 0.00000 2.20572 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D59 1.02634 0.00000 0.00000 0.00000 0.00000 1.02634 D60 -3.12913 -0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 -0.00000 0.00000 0.00000 0.00000 1.05286 D62 -1.03936 -0.00000 0.00000 0.00000 0.00000 -1.03936 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28327 -0.00000 0.00000 -0.00000 -0.00000 -1.28327 D65 -2.25646 -0.00000 0.00000 -0.00000 -0.00000 -2.25646 D66 0.88158 -0.00000 0.00000 -0.00000 -0.00000 0.88158 D67 -0.17301 -0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96502 0.00000 0.00000 0.00000 0.00000 2.96502 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95749 -0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18417 -0.00000 0.00000 0.00000 0.00000 0.18417 D91 0.19219 -0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 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=-8.723923D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758488 -1.549737 2.613168 2 9 0 -3.555817 -0.925797 1.739876 3 9 0 -6.938338 -0.987083 -1.492589 4 8 0 -0.783348 0.307737 -1.220944 5 7 0 -2.204912 2.004745 0.785077 6 7 0 1.569479 -1.036496 0.238553 7 7 0 -1.995518 2.742875 -0.324570 8 7 0 -3.831107 3.466055 0.764889 9 7 0 8.697617 0.778733 -1.731869 10 6 0 -1.506806 -0.179089 -0.116098 11 6 0 -0.867419 -1.537302 0.291559 12 6 0 -1.388692 0.834276 1.047776 13 6 0 -2.976213 -0.397392 -0.489822 14 6 0 -0.783717 -2.490929 -0.902936 15 6 0 0.499038 -1.348813 0.899838 16 6 0 -3.934697 -0.765140 0.452706 17 6 0 -3.419981 -0.236698 -1.803083 18 6 0 2.669540 -0.932267 1.066363 19 6 0 -5.270003 -0.969437 0.152005 20 6 0 -4.751616 -0.432626 -2.158591 21 6 0 -3.307984 2.438349 1.413195 22 6 0 2.416831 -1.173139 2.389466 23 6 0 -5.651467 -0.795737 -1.169801 24 6 0 3.974372 -0.574137 0.479063 25 6 0 -2.994523 3.608087 -0.292213 26 6 0 5.158481 -0.666100 1.222935 27 6 0 4.034987 -0.132630 -0.849044 28 6 0 6.375842 -0.317002 0.660351 29 6 0 5.247872 0.217478 -1.423060 30 6 0 6.421644 0.126937 -0.666870 31 6 0 7.682363 0.487960 -1.256661 32 1 0 -1.519052 -1.968841 1.058457 33 1 0 -0.344523 1.144804 1.133332 34 1 0 -1.720183 0.407367 1.994179 35 1 0 -0.125939 -2.073278 -1.665873 36 1 0 -1.773968 -2.651226 -1.335280 37 1 0 -0.383402 -3.454966 -0.582194 38 1 0 -1.027224 1.242351 -1.341081 39 1 0 -2.694783 0.040910 -2.558919 40 1 0 -5.980316 -1.250662 0.919190 41 1 0 -5.092934 -0.308901 -3.179143 42 1 0 -3.676193 1.985200 2.323163 43 1 0 3.096212 -1.142875 3.228380 44 1 0 -3.115944 4.364885 -1.053806 45 1 0 5.135638 -1.024022 2.246405 46 1 0 3.118274 -0.065545 -1.422786 47 1 0 7.289915 -0.391378 1.238455 48 1 0 5.291623 0.561312 -2.450366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445803 0.000000 3 F 8.741565 4.679107 0.000000 4 O 4.530771 4.239652 6.295574 0.000000 5 N 4.975741 3.365214 6.045174 2.987441 0.000000 6 N 2.561234 5.341805 8.682295 3.077806 4.877895 7 N 5.885692 4.489502 6.301454 2.864042 1.349073 8 N 7.045472 4.507189 5.880606 4.817399 2.186399 9 N 9.345100 12.849322 15.737168 9.506397 11.256254 10 C 3.802516 2.863679 5.661195 1.407507 2.463453 11 C 2.834360 3.114329 6.351534 2.387237 3.818186 12 C 3.569923 2.876333 6.369410 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826754 14 C 3.953129 4.137466 6.363065 2.816675 5.008020 15 C 1.744473 4.162506 7.821069 2.981005 4.309393 16 C 5.225818 1.351358 3.585428 3.726013 3.282513 17 C 6.219883 3.611907 3.610861 2.754474 3.633047 18 C 2.534955 6.261687 9.942966 4.323404 5.697846 19 C 6.537337 2.337022 2.342722 4.862739 4.317560 20 C 7.374203 4.107457 2.352176 4.144209 4.592566 21 C 5.820736 3.389045 5.775520 4.225161 1.341384 22 C 1.715217 6.012958 10.130358 5.046702 5.833826 23 C 7.481102 3.588159 1.340464 4.991879 4.852112 24 C 3.980968 7.643105 11.097080 5.128706 6.702822 25 C 7.009242 5.000054 6.173343 4.079723 2.086802 26 C 4.698244 8.733479 12.402021 6.498171 7.845042 27 C 4.972982 8.059276 11.025339 4.852689 6.795224 28 C 6.073533 10.008689 13.503761 7.428565 8.890186 29 C 6.290370 9.424234 12.245796 6.035281 7.975850 30 C 6.755829 10.317480 13.431753 7.228527 8.947167 31 C 8.189495 11.716425 14.696813 8.467704 10.209189 32 H 2.789259 2.387610 6.069625 3.304503 4.041600 33 H 3.266052 3.868810 7.410722 2.536901 2.078901 34 H 3.218262 2.282882 6.428934 3.350314 2.061191 35 H 4.400739 4.967887 6.900625 2.509857 5.192260 36 H 4.818387 3.950782 5.428153 3.122477 5.134170 37 H 3.891549 4.674711 7.063034 3.837433 5.915723 38 H 5.159516 4.537284 6.319382 0.973350 2.547301 39 H 6.419169 4.489492 4.494617 2.348395 3.908828 40 H 6.954889 2.580167 2.608440 5.832431 4.986917 41 H 8.326445 5.190380 2.590350 4.773606 5.422977 42 H 5.678580 2.971299 5.834040 4.872692 2.128557 43 H 2.451321 6.819989 11.090718 6.078795 6.631679 44 H 7.964965 5.999122 6.591418 4.682882 3.127576 45 H 4.423837 8.706756 12.639713 6.987882 8.074193 46 H 4.905134 7.435453 10.098988 3.924632 6.123485 47 H 6.774302 10.870461 14.500229 8.468469 9.802994 48 H 7.116546 9.901860 12.364741 6.203310 8.291540 6 7 8 9 10 6 N 0.000000 7 N 5.225892 0.000000 8 N 7.050980 2.253730 0.000000 9 N 7.614983 10.962731 13.054670 0.000000 10 C 3.213168 2.969877 4.411982 10.375856 0.000000 11 C 2.488390 4.469019 5.834472 10.047297 1.555552 12 C 3.592409 2.427822 3.601621 10.462463 1.547728 13 C 4.647828 3.293986 4.151068 11.798486 1.531824 14 C 2.992642 5.403301 6.895932 10.063475 2.546875 15 C 1.296411 4.946099 6.476984 8.869556 2.534520 16 C 5.515020 4.082982 4.243960 12.912447 2.561572 17 C 5.450015 3.618418 4.524807 12.160278 2.551367 18 C 1.380677 6.099519 7.854586 6.862604 4.405378 19 C 6.840358 4.972990 4.703152 14.202094 3.854631 20 C 6.787282 4.587321 4.959212 13.510416 3.842506 21 C 6.102784 2.198893 1.322927 12.521191 3.526182 22 C 2.315838 6.493842 7.949723 7.761667 4.760348 23 C 7.360943 5.157727 5.021913 14.446144 4.320736 24 C 2.460718 6.876626 8.793767 5.387720 5.527530 25 C 6.533297 1.321987 1.355548 12.115444 4.072716 26 C 3.739938 8.074378 9.904402 4.831552 6.815881 27 C 2.842283 6.701537 8.799474 4.832192 5.590245 28 C 4.878188 8.967307 10.885966 3.509130 7.921997 29 C 4.226581 7.749259 9.887782 3.508719 6.891378 30 C 5.071181 8.820936 10.877433 2.595980 7.953447 31 C 6.475105 9.980722 12.062988 1.158064 9.283677 32 H 3.328744 4.933564 5.913533 10.941454 2.140781 33 H 3.036791 2.721230 4.204786 9.492296 2.159785 34 H 3.998604 3.302575 3.914425 11.070316 2.200621 35 H 2.752489 5.337579 7.093736 9.273266 2.810080 36 H 4.032734 5.492444 6.787021 11.026150 2.769340 37 H 3.215023 6.409253 7.848683 10.085181 3.494375 38 H 3.798849 2.054862 4.152316 9.743726 1.936768 39 H 5.212541 3.575178 4.906174 11.446186 2.725264 40 H 7.583438 5.777014 5.185588 15.052849 4.715123 41 H 7.523150 5.201529 5.603382 13.908876 4.717988 42 H 6.402602 3.226334 2.155260 13.077080 3.916680 43 H 3.358764 7.324495 8.677486 7.724790 5.770805 44 H 7.266243 2.101917 2.151048 12.364484 4.910836 45 H 4.092569 8.464799 10.136972 5.635981 7.100521 46 H 2.470134 5.936680 8.096420 5.651319 4.807462 47 H 5.842890 9.924003 11.780542 3.489070 8.902931 48 H 4.861856 7.898142 10.099485 3.487736 7.226039 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059509 0.000000 15 C 1.507560 2.889860 3.861830 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839894 4.494287 17 C 3.548897 3.660672 1.395495 3.583533 4.888895 18 C 3.671031 4.426089 5.880675 4.269959 2.216375 19 C 4.441249 4.372684 2.449622 4.853307 5.829667 20 C 4.723402 4.816128 2.436818 4.643005 6.145141 21 C 4.797940 2.527897 3.431177 6.002846 5.394400 22 C 3.914093 4.506867 6.162549 4.777027 2.434704 23 C 5.056936 5.074036 2.788912 5.161383 6.512911 24 C 4.940221 5.574003 7.020015 5.312572 3.585403 25 C 5.598248 3.473944 4.010392 6.516029 6.180357 26 C 6.159377 6.719172 8.317391 6.569555 4.720264 27 C 5.225673 5.826588 7.025388 5.365109 4.128029 28 C 7.354588 7.858978 9.422861 7.643894 5.971500 29 C 6.589078 7.108407 8.299674 6.632199 5.513669 30 C 7.537819 8.027558 9.414138 7.669823 6.301561 31 C 8.921739 9.365596 10.722739 8.981838 7.721682 32 H 1.094982 2.806167 2.643850 2.158786 2.117141 33 H 2.859317 1.092719 3.455256 4.190206 2.642771 34 H 2.721738 1.089870 2.897502 4.203613 3.034253 35 H 2.160695 4.172806 3.509381 1.090494 2.738306 36 H 2.170084 4.239826 2.690718 1.092343 3.443630 37 H 2.162210 4.697341 4.009983 1.092015 2.722316 38 H 3.227618 2.450270 2.685509 3.766781 3.750377 39 H 3.735671 3.917085 2.133652 3.578360 4.908648 40 H 5.159244 5.044454 3.426079 5.644736 6.480126 41 H 5.604438 5.735426 3.423563 5.339636 6.999261 42 H 4.942129 2.860751 3.752280 6.229755 5.529380 43 H 4.948824 5.364562 7.159269 5.825708 3.494257 44 H 6.457683 4.457044 4.797591 7.243219 7.037838 45 H 6.334159 6.888894 8.583807 6.863595 4.839090 46 H 4.581571 5.217863 6.174409 4.623664 3.728506 47 H 8.291673 8.766801 10.410589 8.612619 6.866393 48 H 7.060888 7.545735 8.551022 6.972839 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634791 6.767555 0.000000 19 C 1.383907 2.789598 7.992107 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402595 4.184837 6.871109 4.129543 4.804605 22 C 6.652775 7.247259 1.368387 8.008442 8.521726 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911419 7.745871 1.475047 9.258601 9.117023 25 C 4.534749 4.152843 7.385266 5.131166 4.785196 26 C 9.126278 9.106656 2.508024 10.487715 10.473741 27 C 8.100030 7.516487 2.484482 9.396019 8.888718 28 C 10.322363 10.101144 3.778898 11.675178 11.479553 29 C 9.423567 8.688059 3.763899 10.701182 10.047557 30 C 10.454810 9.913667 4.266649 11.771457 11.286279 31 C 11.808822 11.139378 5.704549 13.110000 12.500591 32 H 2.766075 3.847371 4.314957 3.986238 4.812362 33 H 4.123165 4.470964 3.661049 5.449162 5.722544 34 H 2.941936 4.209909 4.682427 4.229707 5.209671 35 H 4.550411 3.773933 4.072066 5.566376 4.932687 36 H 3.379788 2.959417 5.335492 4.154840 3.803474 37 H 4.573607 4.590058 4.289780 5.531344 5.540835 38 H 3.962460 2.850669 4.918416 5.012233 4.164728 39 H 3.355144 1.083636 6.547191 3.873198 2.148269 40 H 2.153577 3.872235 8.656965 1.082684 3.413447 41 H 3.839270 2.167378 8.869550 3.400619 1.083205 42 H 3.336136 4.693440 7.096441 3.998004 5.204665 43 H 7.568404 8.282364 2.213758 8.915588 9.545277 44 H 5.408982 4.672089 8.125685 5.877835 5.187685 45 H 9.249614 9.498255 2.735426 10.614464 10.840274 46 H 7.331529 6.551542 2.673655 8.582551 7.912732 47 H 11.258286 11.134484 4.655109 12.620065 12.511598 48 H 9.762802 8.771992 4.633949 10.984693 10.096519 21 22 23 24 25 21 C 0.000000 22 C 6.838820 0.000000 23 C 4.756374 8.826565 0.000000 24 C 7.936018 2.536607 9.768553 0.000000 25 C 2.091640 7.702874 5.217583 8.164028 0.000000 26 C 9.019691 3.022338 11.072351 1.401398 9.329298 27 C 8.102277 3.766834 9.714422 1.400883 7.982295 28 C 10.096298 4.404155 12.175172 2.421992 10.203796 29 C 9.283280 4.948128 10.949262 2.422092 8.983992 30 C 10.214449 5.202876 12.118757 2.791739 10.046043 31 C 11.476928 6.616594 13.395762 4.229655 11.165180 32 H 4.769638 4.230355 4.839231 5.697245 5.924816 33 H 3.245564 3.817827 6.101948 4.694217 3.888758 34 H 2.642640 4.446249 5.187796 5.973849 4.134748 35 H 6.321460 4.870493 5.692948 4.864229 6.511039 36 H 5.984238 5.798385 4.301770 6.375700 6.461946 37 H 6.875022 4.677479 5.930370 5.330632 7.535831 38 H 3.770718 5.622552 5.056358 5.623924 3.250707 39 H 4.679895 7.217273 3.372181 7.354268 4.237044 40 H 4.581943 8.525245 2.163095 9.987352 5.830085 41 H 5.641188 9.388977 2.141594 9.781046 5.299102 42 H 1.081186 6.863267 4.882225 8.275388 3.152559 43 H 7.558690 1.079931 9.797264 2.941661 8.489009 44 H 3.136003 8.552042 5.751030 8.775887 1.080514 45 H 9.163897 2.726649 11.317429 2.162044 9.695387 46 H 7.457149 4.031383 8.803723 2.146765 7.220807 47 H 10.970567 5.067832 13.169759 3.406303 11.140391 48 H 9.612680 5.890393 11.101020 3.406751 9.088492 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805412 6.152852 8.075668 7.531878 8.391883 33 H 5.794001 4.974109 6.893758 6.218517 7.075154 34 H 7.004510 6.441855 8.237076 7.763206 8.570249 35 H 6.184695 4.663328 7.125236 5.846740 6.979240 36 H 7.651408 6.350095 8.709222 7.585737 8.679460 37 H 6.461326 5.534554 7.555006 6.775334 7.690634 38 H 6.962708 5.268648 7.825772 6.358767 7.562033 39 H 8.745058 6.945761 9.631617 8.025405 9.311096 40 H 11.158260 10.231468 12.394086 11.563467 12.578632 41 H 11.162320 9.422281 12.094404 10.502056 11.793514 42 H 9.289313 8.602929 10.445501 9.838595 10.693912 43 H 2.915832 4.304333 4.246506 5.302461 5.276731 44 H 9.947887 8.450170 10.721586 9.342951 10.443922 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400857 3.328650 0.000000 34 H 9.948986 2.561717 1.782501 0.000000 35 H 8.227817 3.061641 4.270759 4.700127 0.000000 36 H 9.964078 2.502122 4.748390 4.521414 1.777446 37 H 9.003229 2.487972 4.909422 4.831387 1.774742 38 H 8.742605 4.038741 2.568719 3.507328 3.451261 39 H 10.468089 4.301960 4.513870 4.670636 3.444748 40 H 13.943669 4.520846 6.127502 4.696105 6.452362 41 H 12.943691 5.786648 6.577090 6.217054 5.483982 42 H 12.003068 4.678373 3.636205 2.534514 6.707306 43 H 6.618761 5.166377 4.632640 5.208086 5.933095 44 H 11.474978 6.864969 4.778417 5.186551 7.124935 45 H 4.587305 6.825599 5.997908 7.008193 6.640109 46 H 4.600529 5.593201 4.470978 5.942219 3.822958 47 H 2.674482 8.950904 7.788167 9.076947 8.139951 48 H 2.673190 8.068384 6.704439 8.303199 6.075070 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964543 4.801583 0.000000 39 H 3.097224 4.633689 2.389004 0.000000 40 H 4.973689 6.199883 5.988076 4.955817 0.000000 41 H 4.461150 6.230695 4.723860 2.501634 4.297755 42 H 6.204765 6.991350 4.582089 5.345853 4.213185 43 H 6.842570 5.654552 6.600909 8.272231 9.366287 44 H 7.148842 8.296943 3.767691 4.597770 6.605430 45 H 7.951032 6.661101 7.482471 9.248823 11.197201 46 H 5.534206 4.945352 4.347692 5.924000 9.469620 47 H 9.689427 8.460504 8.859903 10.691170 13.301854 48 H 7.841326 7.199061 6.451524 8.004080 11.903519 41 42 43 44 45 41 H 0.000000 42 H 6.127432 0.000000 43 H 10.431394 7.514635 0.000000 44 H 5.501801 4.169017 9.341489 0.000000 45 H 11.600503 9.311803 2.266641 10.393282 0.000000 46 H 8.400474 8.025115 4.774355 7.657044 4.295509 47 H 13.147506 11.272986 4.702307 11.668692 2.461120 48 H 10.446407 10.258448 6.322361 9.332991 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894091 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5903645634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3439 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 494 439. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000826 -0.000003136 -0.000001938 2 9 0.000000531 -0.000002435 -0.000000098 3 9 -0.000000314 0.000001274 0.000000703 4 8 -0.000000345 0.000001391 0.000000693 5 7 0.000000089 -0.000001195 0.000003238 6 7 0.000000110 -0.000000171 -0.000001583 7 7 -0.000000226 0.000000269 0.000003980 8 7 -0.000000025 -0.000001322 0.000005293 9 7 -0.000000551 0.000002727 -0.000001205 10 6 -0.000000015 0.000000012 0.000000254 11 6 0.000000183 -0.000000483 -0.000001560 12 6 0.000000202 -0.000001425 0.000001459 13 6 -0.000000073 0.000000351 0.000000445 14 6 -0.000000047 0.000001037 -0.000002729 15 6 0.000000387 -0.000001090 -0.000001714 16 6 0.000000135 -0.000000871 0.000000175 17 6 -0.000000457 0.000001940 0.000000695 18 6 0.000000293 -0.000001129 -0.000001742 19 6 0.000000136 -0.000000616 0.000000300 20 6 -0.000000542 0.000002270 0.000000819 21 6 0.000000068 -0.000001941 0.000003862 22 6 0.000000703 -0.000002781 -0.000001947 23 6 -0.000000254 0.000000979 0.000000639 24 6 0.000000197 -0.000000290 -0.000001638 25 6 -0.000000437 0.000000183 0.000005363 26 6 0.000000364 -0.000001120 -0.000002042 27 6 -0.000000225 0.000001304 -0.000001098 28 6 0.000000188 -0.000000385 -0.000001845 29 6 -0.000000492 0.000002115 -0.000001082 30 6 -0.000000282 0.000001238 -0.000001359 31 6 -0.000000148 0.000002167 -0.000001412 32 1 0.000000424 -0.000001432 -0.000001900 33 1 0.000000213 -0.000001438 0.000001589 34 1 0.000000487 -0.000002586 0.000001069 35 1 -0.000000286 0.000001999 -0.000002392 36 1 -0.000000150 0.000001476 -0.000002668 37 1 0.000000107 0.000000658 -0.000004013 38 1 -0.000000448 0.000001546 0.000001895 39 1 -0.000000671 0.000002915 0.000000857 40 1 0.000000334 -0.000001601 0.000000131 41 1 -0.000000808 0.000003485 0.000001057 42 1 0.000000479 -0.000003146 0.000003477 43 1 0.000000919 -0.000003743 -0.000002103 44 1 -0.000000584 0.000001030 0.000006253 45 1 0.000000666 -0.000002367 -0.000002502 46 1 -0.000000361 0.000001947 -0.000000789 47 1 0.000000365 -0.000000976 -0.000002285 48 1 -0.000000667 0.000003366 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000035 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= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.47539607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 0.00001 0.00001 -2.90085 D6 -0.82199 0.00000 0.00000 0.00001 0.00001 -0.82198 D7 1.30000 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02897 0.00000 0.00000 -0.00001 -0.00001 3.02897 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 -0.00001 -0.00001 -1.01979 D11 1.05769 -0.00000 0.00000 -0.00001 -0.00001 1.05768 D12 3.12695 -0.00000 0.00000 -0.00001 -0.00001 3.12694 D13 1.96668 -0.00000 0.00000 -0.00002 -0.00002 1.96666 D14 -2.23904 -0.00000 0.00000 -0.00002 -0.00002 -2.23906 D15 -0.16978 -0.00000 0.00000 -0.00002 -0.00002 -0.16980 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00001 0.00001 -3.01909 D19 0.12976 -0.00000 0.00000 0.00001 0.00001 0.12977 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92973 -0.00000 0.00000 -0.00001 -0.00001 -0.92973 D31 1.22381 -0.00000 0.00000 -0.00001 -0.00001 1.22381 D32 -3.00989 -0.00000 0.00000 -0.00001 -0.00001 -3.00990 D33 -2.99582 -0.00000 0.00000 -0.00001 -0.00001 -2.99582 D34 -0.84228 -0.00000 0.00000 -0.00001 -0.00001 -0.84229 D35 1.20720 -0.00000 0.00000 -0.00001 -0.00001 1.20719 D36 1.16422 -0.00000 0.00000 -0.00001 -0.00001 1.16421 D37 -2.96543 -0.00000 0.00000 -0.00001 -0.00001 -2.96543 D38 -0.91595 -0.00000 0.00000 -0.00001 -0.00001 -0.91596 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79006 D41 -2.90139 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04300 D49 0.09973 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 -0.00000 0.00000 -0.00001 -0.00001 1.18181 D51 -1.95864 -0.00000 0.00000 -0.00001 -0.00001 -1.95865 D52 -0.93701 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20572 -0.00000 0.00000 -0.00001 -0.00001 2.20571 D54 1.10590 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06344 D58 3.11856 0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02634 0.00000 0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12914 D61 1.05286 -0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03936 -0.00000 0.00000 -0.00000 -0.00000 -1.03936 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86187 D64 -1.28327 -0.00000 0.00000 -0.00000 -0.00000 -1.28328 D65 -2.25646 -0.00000 0.00000 -0.00000 -0.00000 -2.25646 D66 0.88158 -0.00000 0.00000 -0.00000 -0.00000 0.88157 D67 -0.17301 -0.00000 0.00000 -0.00000 -0.00000 -0.17302 D68 2.96502 -0.00000 0.00000 -0.00000 -0.00000 2.96502 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 -0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 0.00000 -0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.084629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758494 -1.549729 2.613175 2 9 0 -3.555820 -0.925817 1.739872 3 9 0 -6.938332 -0.987084 -1.492604 4 8 0 -0.783345 0.307744 -1.220930 5 7 0 -2.204919 2.004747 0.785086 6 7 0 1.569480 -1.036492 0.238557 7 7 0 -1.995507 2.742886 -0.324553 8 7 0 -3.831127 3.466042 0.764871 9 7 0 8.697617 0.778716 -1.731887 10 6 0 -1.506806 -0.179086 -0.116089 11 6 0 -0.867417 -1.537298 0.291568 12 6 0 -1.388701 0.834277 1.047788 13 6 0 -2.976212 -0.397391 -0.489820 14 6 0 -0.783716 -2.490925 -0.902927 15 6 0 0.499041 -1.348808 0.899845 16 6 0 -3.934697 -0.765150 0.452702 17 6 0 -3.419976 -0.236684 -1.803080 18 6 0 2.669543 -0.932263 1.066365 19 6 0 -5.270001 -0.969449 0.151996 20 6 0 -4.751609 -0.432613 -2.158593 21 6 0 -3.308010 2.438337 1.413180 22 6 0 2.416836 -1.173133 2.389469 23 6 0 -5.651462 -0.795737 -1.169810 24 6 0 3.974374 -0.574136 0.479062 25 6 0 -2.994520 3.608089 -0.292212 26 6 0 5.158484 -0.666094 1.222933 27 6 0 4.034988 -0.132637 -0.849049 28 6 0 6.375845 -0.317001 0.660344 29 6 0 5.247872 0.217466 -1.423069 30 6 0 6.421645 0.126929 -0.666880 31 6 0 7.682363 0.487948 -1.256676 32 1 0 -1.519049 -1.968838 1.058467 33 1 0 -0.344533 1.144805 1.133353 34 1 0 -1.720199 0.407366 1.994188 35 1 0 -0.125940 -2.073273 -1.665866 36 1 0 -1.773967 -2.651225 -1.335270 37 1 0 -0.383398 -3.454962 -0.582186 38 1 0 -1.027217 1.242359 -1.341063 39 1 0 -2.694777 0.040933 -2.558911 40 1 0 -5.980316 -1.250683 0.919175 41 1 0 -5.092925 -0.308878 -3.179146 42 1 0 -3.676234 1.985178 2.323137 43 1 0 3.096219 -1.142870 3.228381 44 1 0 -3.115930 4.364892 -1.053802 45 1 0 5.135643 -1.024009 2.246405 46 1 0 3.118274 -0.065556 -1.422789 47 1 0 7.289918 -0.391373 1.238447 48 1 0 5.291622 0.561294 -2.450378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445810 0.000000 3 F 8.741574 4.679107 0.000000 4 O 4.530765 4.239652 6.295574 0.000000 5 N 4.975744 3.365228 6.045173 2.987439 0.000000 6 N 2.561234 5.341807 8.682293 3.077801 4.877901 7 N 5.885686 4.489522 6.301471 2.864043 1.349073 8 N 7.045481 4.507200 5.880582 4.817388 2.186400 9 N 9.345101 12.849330 15.737160 9.506394 11.256269 10 C 3.802516 2.863679 5.661194 1.407507 2.463453 11 C 2.834361 3.114323 6.351536 2.387237 3.818187 12 C 3.569925 2.876338 6.369408 2.406404 1.450939 13 C 4.990439 2.363622 4.129371 2.416693 2.826755 14 C 3.953130 4.137452 6.363061 2.816678 5.008021 15 C 1.744473 4.162507 7.821072 2.981000 4.309396 16 C 5.225825 1.351358 3.585428 3.726013 3.282521 17 C 6.219887 3.611907 3.610862 2.754474 3.633040 18 C 2.534955 6.261693 9.942966 4.323398 5.697853 19 C 6.537345 2.337022 2.342722 4.862739 4.317565 20 C 7.374209 4.107456 2.352176 4.144209 4.592559 21 C 5.820748 3.389051 5.775493 4.225151 1.341385 22 C 1.715217 6.012967 10.130364 5.046696 5.833831 23 C 7.481110 3.588159 1.340464 4.991878 4.852111 24 C 3.980968 7.643111 11.097078 5.128701 6.702832 25 C 7.009242 5.000073 6.173346 4.079717 2.086802 26 C 4.698245 8.733486 12.402021 6.498166 7.845050 27 C 4.972983 8.059281 11.025334 4.852686 6.795237 28 C 6.073533 10.008697 13.503759 7.428559 8.890196 29 C 6.290371 9.424240 12.245788 6.035278 7.975864 30 C 6.755829 10.317487 13.431747 7.228523 8.947179 31 C 8.189496 11.716433 14.696806 8.467701 10.209203 32 H 2.789260 2.387602 6.069632 3.304503 4.041601 33 H 3.266046 3.868813 7.410721 2.536903 2.078900 34 H 3.218273 2.282885 6.428929 3.350315 2.061191 35 H 4.400740 4.967875 6.900616 2.509859 5.192260 36 H 4.818388 3.950763 5.428147 3.122484 5.134170 37 H 3.891550 4.674696 7.063033 3.837435 5.915724 38 H 5.159507 4.537289 6.319388 0.973350 2.547298 39 H 6.419171 4.489493 4.494617 2.348394 3.908816 40 H 6.954899 2.580167 2.608440 5.832432 4.986925 41 H 8.326451 5.190380 2.590350 4.773606 5.422967 42 H 5.678600 2.971294 5.833995 4.872680 2.128557 43 H 2.451321 6.820000 11.090725 6.078788 6.631685 44 H 7.964962 5.999144 6.591430 4.682876 3.127576 45 H 4.423837 8.706765 12.639716 6.987875 8.074198 46 H 4.905134 7.435457 10.098980 3.924631 6.123500 47 H 6.774303 10.870469 14.500228 8.468463 9.803003 48 H 7.116546 9.901865 12.364731 6.203309 8.291556 6 7 8 9 10 6 N 0.000000 7 N 5.225889 0.000000 8 N 7.050984 2.253730 0.000000 9 N 7.614983 10.962730 13.054690 0.000000 10 C 3.213169 2.969883 4.411974 10.375859 0.000000 11 C 2.488390 4.469023 5.834467 10.047297 1.555552 12 C 3.592418 2.427822 3.601621 10.462480 1.547729 13 C 4.647827 3.293999 4.151053 11.798485 1.531824 14 C 2.992640 5.403307 6.895920 10.063469 2.546875 15 C 1.296411 4.946097 6.476986 8.869556 2.534520 16 C 5.515020 4.083002 4.243956 12.912448 2.561572 17 C 5.450013 3.618424 4.524776 12.160270 2.551367 18 C 1.380677 6.099513 7.854597 6.862605 4.405379 19 C 6.840357 4.973011 4.703143 14.202093 3.854631 20 C 6.787280 4.587330 4.959178 13.510407 3.842506 21 C 6.102793 2.198893 1.322927 12.521217 3.526173 22 C 2.315838 6.493835 7.949736 7.761669 4.760349 23 C 7.360942 5.157744 5.021889 14.446138 4.320736 24 C 2.460718 6.876621 8.793780 5.387720 5.527532 25 C 6.533295 1.321987 1.355548 12.115448 4.072714 26 C 3.739939 8.074369 9.904417 4.831552 6.815882 27 C 2.842282 6.701537 8.799488 4.832192 5.590248 28 C 4.878188 8.967300 10.885982 3.509130 7.921998 29 C 4.226580 7.749259 9.887797 3.508720 6.891381 30 C 5.071181 8.820933 10.877450 2.595981 7.953449 31 C 6.475105 9.980720 12.063007 1.158064 9.283680 32 H 3.328743 4.933569 5.913529 10.941453 2.140782 33 H 3.036801 2.721225 4.204790 9.492318 2.159785 34 H 3.998619 3.302576 3.914427 11.070340 2.200621 35 H 2.752488 5.337583 7.093723 9.273261 2.810080 36 H 4.032732 5.492455 6.787006 11.026145 2.769341 37 H 3.215019 6.409258 7.848674 10.085172 3.494375 38 H 3.798841 2.054862 4.152304 9.743721 1.936769 39 H 5.212539 3.575176 4.906138 11.446176 2.725264 40 H 7.583438 5.777037 5.185588 15.052851 4.715123 41 H 7.523148 5.201535 5.603341 13.908863 4.717988 42 H 6.402615 3.226334 2.155260 13.077116 3.916667 43 H 3.358764 7.324487 8.677504 7.724792 5.770806 44 H 7.266237 2.101917 2.151048 12.364479 4.910837 45 H 4.092570 8.464787 10.136985 5.635981 7.100521 46 H 2.470132 5.936685 8.096432 5.651319 4.807465 47 H 5.842891 9.923994 11.780559 3.489070 8.902932 48 H 4.861855 7.898147 10.099501 3.487736 7.226043 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521303 2.530106 0.000000 14 C 1.530760 3.902341 3.059506 0.000000 15 C 1.507560 2.889864 3.861831 2.489956 0.000000 16 C 3.167078 3.065028 1.393661 3.839884 4.494288 17 C 3.548901 3.660668 1.395495 3.583537 4.888897 18 C 3.671031 4.426099 5.880675 4.269957 2.216375 19 C 4.441247 4.372684 2.449622 4.853298 5.829668 20 C 4.723406 4.816124 2.436818 4.643008 6.145143 21 C 4.797935 2.527897 3.431159 6.002835 5.394406 22 C 3.914093 4.506874 6.162552 4.777027 2.434704 23 C 5.056938 5.074034 2.788912 5.161379 6.512913 24 C 4.940221 5.574016 7.020015 5.312570 3.585403 25 C 5.598247 3.473944 4.010393 6.516026 6.180355 26 C 6.159377 6.719183 8.317391 6.569553 4.720265 27 C 5.225672 5.826604 7.025387 5.365103 4.128029 28 C 7.354588 7.858990 9.422861 7.643891 5.971500 29 C 6.589077 7.108424 8.299672 6.632193 5.513669 30 C 7.537818 8.027573 9.414137 7.669818 6.301561 31 C 8.921739 9.365613 10.722738 8.981833 7.721682 32 H 1.094982 2.806165 2.643854 2.158786 2.117141 33 H 2.859316 1.092719 3.455256 4.190209 2.642773 34 H 2.721741 1.089870 2.897499 4.203614 3.034264 35 H 2.160695 4.172809 3.509375 1.090494 2.738306 36 H 2.170084 4.239826 2.690715 1.092343 3.443630 37 H 2.162210 4.697342 4.009982 1.092015 2.722315 38 H 3.227617 2.450268 2.685512 3.766785 3.750370 39 H 3.735678 3.917080 2.133653 3.578372 4.908650 40 H 5.159242 5.044456 3.426079 5.644724 6.480128 41 H 5.604443 5.735421 3.423563 5.339642 6.999264 42 H 4.942121 2.860751 3.752252 6.229739 5.529389 43 H 4.948824 5.364569 7.159272 5.825707 3.494257 44 H 6.457683 4.457044 4.797597 7.243218 7.037834 45 H 6.334160 6.888902 8.583808 6.863596 4.839091 46 H 4.581569 5.217880 6.174407 4.623656 3.728505 47 H 8.291673 8.766812 10.410589 8.612617 6.866393 48 H 7.060886 7.545754 8.551020 6.972831 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634795 6.767554 0.000000 19 C 1.383907 2.789598 7.992110 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402585 4.184806 6.871125 4.129528 4.804571 22 C 6.652781 7.247260 1.368387 8.008448 8.521728 23 C 2.362364 2.386022 8.617322 1.386672 1.385383 24 C 7.911422 7.745867 1.475047 9.258602 9.117019 25 C 4.534761 4.152833 7.385265 5.131178 4.785187 26 C 9.126282 9.106653 2.508025 10.487718 10.473738 27 C 8.100031 7.516481 2.484482 9.396018 8.888711 28 C 10.322366 10.101139 3.778898 11.675180 11.479548 29 C 9.423568 8.688052 3.763899 10.701180 10.047548 30 C 10.454812 9.913661 4.266649 11.771457 11.286271 31 C 11.808824 11.139371 5.704549 13.110000 12.500582 32 H 2.766075 3.847380 4.314957 3.986240 4.812371 33 H 4.123166 4.470962 3.661059 5.449162 5.722542 34 H 2.941935 4.209904 4.682445 4.229704 5.209665 35 H 4.550401 3.773932 4.072065 5.566364 4.932683 36 H 3.379775 2.959425 5.335490 4.154826 3.803479 37 H 4.573598 4.590065 4.289776 5.531336 5.540841 38 H 3.962465 2.850671 4.918406 5.012239 4.164732 39 H 3.355144 1.083636 6.547188 3.873198 2.148269 40 H 2.153577 3.872235 8.656969 1.082684 3.413447 41 H 3.839270 2.167378 8.869548 3.400619 1.083205 42 H 3.336111 4.693401 7.096466 3.997971 5.204619 43 H 7.568411 8.282365 2.213758 8.915597 9.545280 44 H 5.408999 4.672084 8.125678 5.877854 5.187684 45 H 9.249619 9.498254 2.735427 10.614469 10.840273 46 H 7.331528 6.551536 2.673654 8.582548 7.912724 47 H 11.258290 11.134480 4.655109 12.620068 12.511593 48 H 9.762802 8.771984 4.633949 10.984689 10.096508 21 22 23 24 25 21 C 0.000000 22 C 6.838839 0.000000 23 C 4.756347 8.826570 0.000000 24 C 7.936037 2.536607 9.768552 0.000000 25 C 2.091640 7.702874 5.217586 8.164028 0.000000 26 C 9.019712 3.022338 11.072351 1.401398 9.329297 27 C 8.102296 3.766835 9.714417 1.400883 7.982298 28 C 10.096321 4.404155 12.175170 2.421992 10.203795 29 C 9.283302 4.948128 10.949256 2.422092 8.983996 30 C 10.214472 5.202876 12.118753 2.791739 10.046045 31 C 11.476953 6.616595 13.395756 4.229656 11.165183 32 H 4.769633 4.230355 4.839238 5.697245 5.924818 33 H 3.245570 3.817830 6.101947 4.694232 3.888757 34 H 2.642642 4.446266 5.187791 5.973869 4.134749 35 H 6.321449 4.870493 5.692940 4.864227 6.511033 36 H 5.984221 5.798385 4.301765 6.375698 6.461945 37 H 6.875013 4.677477 5.930369 5.330627 7.535829 38 H 3.770708 5.622541 5.056363 5.623915 3.250699 39 H 4.679862 7.217272 3.372181 7.354262 4.237024 40 H 4.581935 8.525253 2.163095 9.987356 5.830103 41 H 5.641150 9.388979 2.141594 9.781041 5.299087 42 H 1.081186 6.863296 4.882181 8.275416 3.152559 43 H 7.558713 1.079931 9.797271 2.941662 8.489010 44 H 3.136003 8.552037 5.751041 8.775880 1.080514 45 H 9.163917 2.726649 11.317432 2.162044 9.695383 46 H 7.457166 4.031384 8.803717 2.146765 7.220812 47 H 10.970591 5.067833 13.169758 3.406303 11.140390 48 H 9.612702 5.890394 11.101012 3.406752 9.088498 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400249 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152851 8.075668 7.531877 8.391882 33 H 5.794012 4.974131 6.893772 6.218540 7.075173 34 H 7.004529 6.441877 8.237097 7.763228 8.570271 35 H 6.184695 4.663323 7.125234 5.846734 6.979236 36 H 7.651406 6.350090 8.709220 7.585731 8.679455 37 H 6.461323 5.534545 7.555001 6.775324 7.690626 38 H 6.962698 5.268644 7.825763 6.358763 7.562027 39 H 8.745053 6.945754 9.631610 8.025396 9.311087 40 H 11.158265 10.231469 12.394090 11.563467 12.578634 41 H 11.162315 9.422271 12.094397 10.502044 11.793504 42 H 9.289345 8.602956 10.445535 9.838625 10.693945 43 H 2.915832 4.304335 4.246507 5.302463 5.276733 44 H 9.947877 8.450166 10.721577 9.342948 10.443915 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400878 3.328644 0.000000 34 H 9.949009 2.561715 1.782501 0.000000 35 H 8.227812 3.061641 4.270765 4.700131 0.000000 36 H 9.964074 2.502121 4.748392 4.521411 1.777446 37 H 9.003221 2.487972 4.909424 4.831389 1.774742 38 H 8.742599 4.038742 2.568717 3.507326 3.451263 39 H 10.468079 4.301970 4.513867 4.670631 3.444753 40 H 13.943671 4.520847 6.127503 4.696103 6.452349 41 H 12.943678 5.786659 6.577087 6.217047 5.483981 42 H 12.003104 4.678363 3.636213 2.534516 6.707292 43 H 6.618763 5.166377 4.632642 5.208103 5.933095 44 H 11.474972 6.864973 4.778414 5.186552 7.124930 45 H 4.587305 6.825600 5.997914 7.008210 6.640111 46 H 4.600529 5.593200 4.471003 5.942239 3.822949 47 H 2.674482 8.950905 7.788179 9.076967 8.139949 48 H 2.673191 8.068383 6.704465 8.303222 6.075062 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964551 4.801585 0.000000 39 H 3.097242 4.633702 2.389003 0.000000 40 H 4.973672 6.199872 5.988082 4.955817 0.000000 41 H 4.461160 6.230704 4.723862 2.501634 4.297754 42 H 6.204739 6.991337 4.582078 5.345815 4.213157 43 H 6.842569 5.654550 6.600898 8.272230 9.366298 44 H 7.148845 8.296943 3.767685 4.597754 6.605454 45 H 7.951033 6.661101 7.482459 9.248819 11.197208 46 H 5.534200 4.945341 4.347691 5.923992 9.469618 47 H 9.689425 8.460501 8.859892 10.691163 13.301859 48 H 7.841319 7.199049 6.451523 8.004069 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127383 0.000000 43 H 10.431396 7.514670 0.000000 44 H 5.501793 4.169017 9.341484 0.000000 45 H 11.600500 9.311835 2.266640 10.393270 0.000000 46 H 8.400463 8.025137 4.774357 7.657043 4.295509 47 H 13.147499 11.273023 4.702308 11.668681 2.461120 48 H 10.446392 10.258476 6.322363 9.332990 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617286 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5902639356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3360 2939. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 -0.000003172 -0.000002080 2 9 0.000000491 -0.000002396 -0.000000102 3 9 -0.000000316 0.000001280 0.000000728 4 8 -0.000000339 0.000001447 0.000000689 5 7 -0.000000100 -0.000001023 0.000002851 6 7 0.000000354 -0.000000201 -0.000001478 7 7 -0.000000398 0.000000142 0.000003772 8 7 -0.000000039 -0.000001162 0.000005426 9 7 -0.000000399 0.000002805 -0.000001269 10 6 0.000000071 -0.000000037 0.000000323 11 6 0.000000180 -0.000000362 -0.000001515 12 6 0.000000291 -0.000001405 0.000001535 13 6 -0.000000137 0.000000387 0.000000298 14 6 -0.000000072 0.000000973 -0.000002765 15 6 0.000000140 -0.000001110 -0.000001549 16 6 0.000000246 -0.000000905 0.000000368 17 6 -0.000000521 0.000001914 0.000000656 18 6 0.000000512 -0.000001090 -0.000001773 19 6 0.000000021 -0.000000591 0.000000259 20 6 -0.000000535 0.000002241 0.000000851 21 6 0.000000288 -0.000002074 0.000004233 22 6 0.000000795 -0.000002713 -0.000002098 23 6 -0.000000210 0.000001010 0.000000501 24 6 0.000000066 -0.000000342 -0.000001609 25 6 -0.000000138 -0.000000029 0.000005317 26 6 0.000000253 -0.000001123 -0.000002129 27 6 -0.000000201 0.000001290 -0.000001031 28 6 0.000000212 -0.000000277 -0.000002064 29 6 -0.000000250 0.000002081 -0.000000886 30 6 -0.000000026 0.000001343 -0.000001539 31 6 -0.000000762 0.000001955 -0.000001124 32 1 0.000000419 -0.000001420 -0.000001921 33 1 0.000000181 -0.000001402 0.000001617 34 1 0.000000460 -0.000002626 0.000001046 35 1 -0.000000264 0.000002026 -0.000002413 36 1 -0.000000153 0.000001476 -0.000002669 37 1 0.000000111 0.000000673 -0.000004023 38 1 -0.000000446 0.000001549 0.000001891 39 1 -0.000000660 0.000002870 0.000000882 40 1 0.000000336 -0.000001592 0.000000176 41 1 -0.000000802 0.000003469 0.000001088 42 1 0.000000411 -0.000003132 0.000003526 43 1 0.000000952 -0.000003716 -0.000002097 44 1 -0.000000629 0.000001026 0.000006244 45 1 0.000000670 -0.000002395 -0.000002480 46 1 -0.000000365 0.000001957 -0.000000804 47 1 0.000000354 -0.000000995 -0.000002274 48 1 -0.000000700 0.000003378 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000069 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= 1.96D-11 DEPred=-8.08D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.24632415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84888 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11378 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90085 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82198 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02897 0.00000 0.00000 0.00002 0.00002 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01979 0.00000 0.00000 0.00002 0.00002 -1.01976 D11 1.05768 0.00000 0.00000 0.00002 0.00002 1.05770 D12 3.12694 0.00000 0.00000 0.00002 0.00002 3.12697 D13 1.96666 0.00000 0.00000 0.00005 0.00005 1.96671 D14 -2.23906 0.00000 0.00000 0.00005 0.00005 -2.23901 D15 -0.16980 0.00000 0.00000 0.00005 0.00005 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 -0.00000 0.00000 -0.00002 -0.00002 -3.01911 D19 0.12977 -0.00000 0.00000 -0.00003 -0.00003 0.12975 D20 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00000 0.00001 0.00001 -0.92972 D31 1.22381 0.00000 0.00000 0.00001 0.00001 1.22382 D32 -3.00990 0.00000 0.00000 0.00001 0.00001 -3.00989 D33 -2.99582 0.00000 0.00000 0.00001 0.00001 -2.99581 D34 -0.84229 0.00000 0.00000 0.00001 0.00001 -0.84227 D35 1.20719 0.00000 0.00000 0.00001 0.00001 1.20720 D36 1.16421 0.00000 0.00000 0.00001 0.00001 1.16422 D37 -2.96543 0.00000 0.00000 0.00001 0.00001 -2.96542 D38 -0.91596 0.00000 0.00000 0.00001 0.00001 -0.91595 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79006 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04300 0.00000 0.00000 0.00001 0.00001 -3.04299 D49 0.09973 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18181 0.00000 0.00000 0.00001 0.00001 1.18182 D51 -1.95865 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93701 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20571 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08751 D57 -1.06344 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D59 1.02634 0.00000 0.00000 0.00000 0.00000 1.02634 D60 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05286 D62 -1.03936 -0.00000 0.00000 0.00000 0.00000 -1.03936 D63 1.86187 -0.00000 0.00000 0.00000 0.00000 1.86187 D64 -1.28328 0.00000 0.00000 0.00000 0.00000 -1.28327 D65 -2.25646 -0.00000 0.00000 0.00000 0.00000 -2.25646 D66 0.88157 0.00000 0.00000 0.00000 0.00000 0.88158 D67 -0.17302 0.00000 0.00000 0.00000 0.00000 -0.17301 D68 2.96502 0.00000 0.00000 0.00001 0.00001 2.96502 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 -0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.019568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549740 2.613164 2 9 0 -3.555815 -0.925788 1.739878 3 9 0 -6.938343 -0.987087 -1.492581 4 8 0 -0.783351 0.307731 -1.220955 5 7 0 -2.204907 2.004744 0.785070 6 7 0 1.569477 -1.036498 0.238550 7 7 0 -1.995526 2.742864 -0.324586 8 7 0 -3.831082 3.466074 0.764908 9 7 0 8.697615 0.778745 -1.731857 10 6 0 -1.506807 -0.179093 -0.116106 11 6 0 -0.867420 -1.537306 0.291552 12 6 0 -1.388687 0.834274 1.047766 13 6 0 -2.976216 -0.397395 -0.489825 14 6 0 -0.783718 -2.490933 -0.902942 15 6 0 0.499036 -1.348817 0.899833 16 6 0 -3.934698 -0.765137 0.452708 17 6 0 -3.419986 -0.236709 -1.803086 18 6 0 2.669537 -0.932268 1.066362 19 6 0 -5.270004 -0.969434 0.152010 20 6 0 -4.751621 -0.432638 -2.158590 21 6 0 -3.307960 2.438366 1.413209 22 6 0 2.416826 -1.173141 2.389465 23 6 0 -5.651471 -0.795741 -1.169796 24 6 0 3.974369 -0.574136 0.479065 25 6 0 -2.994519 3.608089 -0.292212 26 6 0 5.158477 -0.666104 1.222937 27 6 0 4.034985 -0.132622 -0.849040 28 6 0 6.375839 -0.317004 0.660356 29 6 0 5.247871 0.217489 -1.423053 30 6 0 6.421642 0.126943 -0.666863 31 6 0 7.682361 0.487969 -1.256651 32 1 0 -1.519055 -1.968844 1.058450 33 1 0 -0.344518 1.144800 1.133319 34 1 0 -1.720175 0.407366 1.994171 35 1 0 -0.125938 -2.073283 -1.665879 36 1 0 -1.773968 -2.651230 -1.335288 37 1 0 -0.383404 -3.454970 -0.582200 38 1 0 -1.027231 1.242343 -1.341095 39 1 0 -2.694789 0.040894 -2.558925 40 1 0 -5.980316 -1.250653 0.919198 41 1 0 -5.092941 -0.308918 -3.179143 42 1 0 -3.676155 1.985226 2.323187 43 1 0 3.096206 -1.142876 3.228379 44 1 0 -3.115946 4.364884 -1.053808 45 1 0 5.135634 -1.024033 2.246404 46 1 0 3.118273 -0.065533 -1.422782 47 1 0 7.289911 -0.391383 1.238459 48 1 0 5.291623 0.561329 -2.450357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741558 4.679107 0.000000 4 O 4.530774 4.239652 6.295574 0.000000 5 N 4.975737 3.365209 6.045177 2.987442 0.000000 6 N 2.561234 5.341803 8.682296 3.077809 4.877890 7 N 5.885693 4.489490 6.301444 2.864039 1.349073 8 N 7.045462 4.507193 5.880644 4.817411 2.186399 9 N 9.345099 12.849316 15.737173 9.506398 11.256242 10 C 3.802515 2.863680 5.661195 1.407507 2.463453 11 C 2.834360 3.114332 6.351533 2.387237 3.818186 12 C 3.569920 2.876331 6.369412 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416694 2.826755 14 C 3.953129 4.137475 6.363068 2.816673 5.008021 15 C 1.744472 4.162504 7.821067 2.981008 4.309390 16 C 5.225812 1.351358 3.585428 3.726013 3.282511 17 C 6.219880 3.611907 3.610861 2.754475 3.633053 18 C 2.534955 6.261683 9.942965 4.323407 5.697839 19 C 6.537330 2.337022 2.342722 4.862740 4.317559 20 C 7.374198 4.107457 2.352176 4.144210 4.592572 21 C 5.820724 3.389052 5.775554 4.225171 1.341384 22 C 1.715218 6.012951 10.130354 5.046706 5.833819 23 C 7.481096 3.588159 1.340464 4.991879 4.852115 24 C 3.980968 7.643100 11.097081 5.128709 6.702814 25 C 7.009239 5.000049 6.173353 4.079730 2.086801 26 C 4.698244 8.733473 12.402021 6.498176 7.845035 27 C 4.972982 8.059272 11.025343 4.852690 6.795212 28 C 6.073532 10.008683 13.503762 7.428569 8.890178 29 C 6.290370 9.424229 12.245801 6.035282 7.975838 30 C 6.755829 10.317475 13.431756 7.228529 8.947156 31 C 8.189494 11.716420 14.696817 8.467706 10.209177 32 H 2.789258 2.387614 6.069620 3.304503 4.041600 33 H 3.266052 3.868809 7.410724 2.536901 2.078901 34 H 3.218254 2.282879 6.428936 3.350314 2.061191 35 H 4.400739 4.967894 6.900631 2.509855 5.192260 36 H 4.818387 3.950794 5.428156 3.122473 5.134172 37 H 3.891549 4.674719 7.063035 3.837432 5.915723 38 H 5.159521 4.537281 6.319379 0.973350 2.547303 39 H 6.419166 4.489492 4.494617 2.348395 3.908835 40 H 6.954882 2.580166 2.608440 5.832432 4.986914 41 H 8.326441 5.190380 2.590350 4.773607 5.422984 42 H 5.678563 2.971319 5.834089 4.872704 2.128558 43 H 2.451322 6.819981 11.090712 6.078799 6.631671 44 H 7.964964 5.999115 6.591422 4.682887 3.127575 45 H 4.423837 8.706750 12.639711 6.987886 8.074189 46 H 4.905134 7.435449 10.098993 3.924632 6.123471 47 H 6.774302 10.870455 14.500230 8.468474 9.802987 48 H 7.116545 9.901856 12.364748 6.203310 8.291526 6 7 8 9 10 6 N 0.000000 7 N 5.225892 0.000000 8 N 7.050975 2.253730 0.000000 9 N 7.614983 10.962730 13.054648 0.000000 10 C 3.213168 2.969872 4.411993 10.375853 0.000000 11 C 2.488391 4.469016 5.834481 10.047297 1.555552 12 C 3.592402 2.427822 3.601621 10.462451 1.547728 13 C 4.647828 3.293977 4.151090 11.798486 1.531824 14 C 2.992643 5.403296 6.895947 10.063477 2.546875 15 C 1.296412 4.946099 6.476982 8.869556 2.534520 16 C 5.515020 4.082970 4.243978 12.912445 2.561572 17 C 5.450017 3.618411 4.524842 12.160283 2.551367 18 C 1.380676 6.099520 7.854575 6.862603 4.405377 19 C 6.840358 4.972978 4.703176 14.202094 3.854631 20 C 6.787284 4.587313 4.959253 13.510423 3.842506 21 C 6.102777 2.198894 1.322927 12.521167 3.526194 22 C 2.315837 6.493844 7.949708 7.761667 4.760347 23 C 7.360944 5.157717 5.021948 14.446148 4.320736 24 C 2.460717 6.876627 8.793752 5.387720 5.527529 25 C 6.533296 1.321987 1.355548 12.115435 4.072720 26 C 3.739937 8.074382 9.904386 4.831552 6.815880 27 C 2.842284 6.701533 8.799458 4.832191 5.590243 28 C 4.878187 8.967311 10.885948 3.509130 7.921996 29 C 4.226581 7.749255 9.887764 3.508719 6.891375 30 C 5.071181 8.820937 10.877414 2.595980 7.953445 31 C 6.475104 9.980721 12.062968 1.158064 9.283675 32 H 3.328744 4.933559 5.913541 10.941454 2.140781 33 H 3.036782 2.721236 4.204780 9.492281 2.159784 34 H 3.998595 3.302576 3.914424 11.070302 2.200620 35 H 2.752491 5.337574 7.093750 9.273269 2.810080 36 H 4.032735 5.492436 6.787043 11.026153 2.769340 37 H 3.215025 6.409248 7.848697 10.085185 3.494375 38 H 3.798853 2.054860 4.152326 9.743729 1.936768 39 H 5.212543 3.575176 4.906209 11.446193 2.725263 40 H 7.583437 5.777000 5.185607 15.052848 4.715123 41 H 7.523152 5.201524 5.603427 13.908886 4.717988 42 H 6.402592 3.226334 2.155260 13.077048 3.916695 43 H 3.358764 7.324498 8.677466 7.724789 5.770804 44 H 7.266245 2.101917 2.151048 12.364480 4.910839 45 H 4.092567 8.464806 10.136957 5.635981 7.100521 46 H 2.470135 5.936672 8.096405 5.651318 4.807459 47 H 5.842890 9.924009 11.780523 3.489070 8.902930 48 H 4.861856 7.898135 10.099467 3.487735 7.226036 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059512 0.000000 15 C 1.507560 2.889856 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839900 4.494285 17 C 3.548894 3.660674 1.395495 3.583531 4.888894 18 C 3.671031 4.426082 5.880674 4.269961 2.216375 19 C 4.441249 4.372684 2.449622 4.853313 5.829665 20 C 4.723400 4.816131 2.436818 4.643004 6.145139 21 C 4.797948 2.527897 3.431200 6.002861 5.394397 22 C 3.914093 4.506861 6.162547 4.777028 2.434704 23 C 5.056935 5.074038 2.788912 5.161386 6.512909 24 C 4.940221 5.573994 7.020015 5.312574 3.585403 25 C 5.598251 3.473944 4.010398 6.516034 6.180357 26 C 6.159376 6.719165 8.317391 6.569555 4.720264 27 C 5.225674 5.826576 7.025388 5.365113 4.128030 28 C 7.354588 7.858969 9.422861 7.643895 5.971500 29 C 6.589079 7.108395 8.299675 6.632204 5.513669 30 C 7.537819 8.027547 9.414139 7.669826 6.301561 31 C 8.921739 9.365585 10.722740 8.981841 7.721682 32 H 1.094982 2.806168 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455257 4.190204 2.642768 34 H 2.721737 1.089870 2.897502 4.203612 3.034246 35 H 2.160695 4.172804 3.509385 1.090494 2.738306 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722316 38 H 3.227618 2.450271 2.685506 3.766779 3.750381 39 H 3.735667 3.917088 2.133652 3.578354 4.908647 40 H 5.159245 5.044453 3.426079 5.644743 6.480124 41 H 5.604434 5.735429 3.423563 5.339633 6.999260 42 H 4.942141 2.860751 3.752311 6.229775 5.529376 43 H 4.948824 5.364555 7.159266 5.825709 3.494257 44 H 6.457686 4.457044 4.797594 7.243223 7.037839 45 H 6.334158 6.888890 8.583806 6.863593 4.839089 46 H 4.581573 5.217849 6.174410 4.623671 3.728507 47 H 8.291673 8.766794 10.410589 8.612619 6.866392 48 H 7.060889 7.545721 8.551023 6.972845 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634789 6.767556 0.000000 19 C 1.383907 2.789598 7.992105 0.000000 20 C 2.756229 1.392130 8.107005 2.428115 0.000000 21 C 3.402615 4.184869 6.871095 4.129569 4.804640 22 C 6.652770 7.247258 1.368387 8.008436 8.521724 23 C 2.362364 2.386021 8.617320 1.386672 1.385383 24 C 7.911417 7.745873 1.475047 9.258599 9.117026 25 C 4.534749 4.152858 7.385262 5.131168 4.785212 26 C 9.126275 9.106658 2.508024 10.487713 10.473743 27 C 8.100029 7.516491 2.484482 9.396020 8.888723 28 C 10.322360 10.101147 3.778898 11.675177 11.479556 29 C 9.423566 8.688064 3.763899 10.701182 10.047563 30 C 10.454809 9.913672 4.266649 11.771457 11.286284 31 C 11.808820 11.139383 5.704548 13.110001 12.500597 32 H 2.766074 3.847365 4.314957 3.986236 4.812355 33 H 4.123164 4.470967 3.661041 5.449162 5.722546 34 H 2.941935 4.209911 4.682417 4.229707 5.209674 35 H 4.550418 3.773934 4.072067 5.566383 4.932690 36 H 3.379798 2.959412 5.335493 4.154848 3.803472 37 H 4.573612 4.590055 4.289782 5.531349 5.540833 38 H 3.962457 2.850667 4.918422 5.012229 4.164726 39 H 3.355144 1.083636 6.547193 3.873198 2.148269 40 H 2.153577 3.872235 8.656962 1.082684 3.413447 41 H 3.839271 2.167378 8.869551 3.400619 1.083205 42 H 3.336170 4.693479 7.096421 3.998047 5.204711 43 H 7.568398 8.282363 2.213757 8.915582 9.545275 44 H 5.408979 4.672100 8.125685 5.877832 5.187696 45 H 9.249610 9.498256 2.735426 10.614461 10.840274 46 H 7.331528 6.551546 2.673655 8.582552 7.912738 47 H 11.258284 11.134488 4.655108 12.620063 12.511601 48 H 9.762801 8.771998 4.633949 10.984695 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838802 0.000000 23 C 4.756407 8.826561 0.000000 24 C 7.936000 2.536607 9.768554 0.000000 25 C 2.091641 7.702870 5.217592 8.164023 0.000000 26 C 9.019672 3.022338 11.072351 1.401398 9.329295 27 C 8.102258 3.766833 9.714425 1.400883 7.982287 28 C 10.096277 4.404154 12.175173 2.421992 10.203791 29 C 9.283260 4.948127 10.949266 2.422092 8.983984 30 C 10.214427 5.202875 12.118760 2.791740 10.046036 31 C 11.476905 6.616593 13.395765 4.229655 11.165171 32 H 4.769647 4.230355 4.839226 5.697245 5.924818 33 H 3.245557 3.817822 6.101950 4.694206 3.888758 34 H 2.642638 4.446238 5.187797 5.973837 4.134747 35 H 6.321472 4.870494 5.692954 4.864231 6.511045 36 H 5.984258 5.798386 4.301773 6.375702 6.461952 37 H 6.875034 4.677480 5.930371 5.330635 7.535836 38 H 3.770727 5.622558 5.056355 5.623929 3.250713 39 H 4.679925 7.217274 3.372181 7.354271 4.237064 40 H 4.581964 8.525238 2.163095 9.987349 5.830084 41 H 5.641225 9.388976 2.141594 9.781050 5.299122 42 H 1.081186 6.863242 4.882272 8.275363 3.152559 43 H 7.558668 1.079931 9.797259 2.941660 8.489002 44 H 3.136003 8.552041 5.751034 8.775887 1.080514 45 H 9.163879 2.726649 11.317428 2.162043 9.695386 46 H 7.457132 4.031383 8.803727 2.146765 7.220797 47 H 10.970546 5.067832 13.169760 3.406303 11.140388 48 H 9.612660 5.890392 11.101026 3.406751 9.088481 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805412 6.152853 8.075668 7.531879 8.391883 33 H 5.793993 4.974093 6.893748 6.218501 7.075140 34 H 7.004499 6.441841 8.237064 7.763192 8.570235 35 H 6.184695 4.663333 7.125236 5.846745 6.979243 36 H 7.651408 6.350099 8.709223 7.585741 8.679462 37 H 6.461327 5.534561 7.555008 6.775341 7.690639 38 H 6.962716 5.268651 7.825779 6.358769 7.562038 39 H 8.745062 6.945767 9.631623 8.025412 9.311102 40 H 11.158256 10.231467 12.394082 11.563467 12.578630 41 H 11.162324 9.422288 12.094410 10.502064 11.793522 42 H 9.289286 8.602906 10.445471 9.838570 10.693883 43 H 2.915832 4.304332 4.246505 5.302460 5.276730 44 H 9.947888 8.450166 10.721587 9.342947 10.443920 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400843 3.328652 0.000000 34 H 9.948971 2.561718 1.782501 0.000000 35 H 8.227819 3.061642 4.270754 4.700125 0.000000 36 H 9.964081 2.502122 4.748388 4.521416 1.777446 37 H 9.003234 2.487973 4.909420 4.831386 1.774742 38 H 8.742608 4.038741 2.568722 3.507329 3.451258 39 H 10.468096 4.301953 4.513873 4.670638 3.444745 40 H 13.943668 4.520845 6.127501 4.696104 6.452370 41 H 12.943699 5.786641 6.577093 6.217056 5.483983 42 H 12.003038 4.678387 3.636195 2.534512 6.707323 43 H 6.618759 5.166377 4.632636 5.208075 5.933096 44 H 11.474975 6.864970 4.778418 5.186550 7.124940 45 H 4.587305 6.825598 5.997904 7.008184 6.640107 46 H 4.600528 5.593203 4.470959 5.942204 3.822965 47 H 2.674482 8.950904 7.788159 9.076936 8.139950 48 H 2.673190 8.068385 6.704420 8.303183 6.075076 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964538 4.801582 0.000000 39 H 3.097213 4.633682 2.389004 0.000000 40 H 4.973700 6.199890 5.988072 4.955817 0.000000 41 H 4.461144 6.230690 4.723858 2.501634 4.297755 42 H 6.204795 6.991368 4.582100 5.345889 4.213224 43 H 6.842571 5.654554 6.600916 8.272231 9.366279 44 H 7.148846 8.296947 3.767695 4.597787 6.605424 45 H 7.951031 6.661099 7.482480 9.248826 11.197195 46 H 5.534212 4.945362 4.347691 5.924005 9.469620 47 H 9.689427 8.460504 8.859911 10.691175 13.301850 48 H 7.841332 7.199069 6.451524 8.004087 11.903520 41 42 43 44 45 41 H 0.000000 42 H 6.127480 0.000000 43 H 10.431393 7.514603 0.000000 44 H 5.501817 4.169017 9.341486 0.000000 45 H 11.600504 9.311775 2.266642 10.393286 0.000000 46 H 8.400481 8.025095 4.774354 7.657038 4.295509 47 H 13.147511 11.272955 4.702307 11.668694 2.461120 48 H 10.446417 10.258424 6.322359 9.332984 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5901259444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000002 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3096 1653. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2823 2483. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000001115 -0.000003167 -0.000001891 2 9 0.000000540 -0.000002427 -0.000000141 3 9 -0.000000387 0.000001281 0.000000678 4 8 -0.000000402 0.000001400 0.000000708 5 7 0.000000237 -0.000001225 0.000003492 6 7 -0.000000244 -0.000000249 -0.000001845 7 7 -0.000000188 0.000000258 0.000004666 8 7 -0.000000318 -0.000001263 0.000005273 9 7 -0.000000624 0.000002680 -0.000001168 10 6 -0.000000309 0.000000071 0.000000254 11 6 0.000000218 -0.000000564 -0.000001612 12 6 0.000000013 -0.000001298 0.000001429 13 6 -0.000000137 0.000000245 0.000000479 14 6 -0.000000021 0.000001102 -0.000002690 15 6 0.000000591 -0.000001019 -0.000001785 16 6 0.000000227 -0.000000779 -0.000000195 17 6 -0.000000205 0.000001927 0.000001034 18 6 0.000000059 -0.000001210 -0.000001589 19 6 0.000000318 -0.000000633 0.000000477 20 6 -0.000000505 0.000002303 0.000000713 21 6 0.000000352 -0.000002140 0.000003460 22 6 0.000000546 -0.000002804 -0.000001665 23 6 -0.000000345 0.000000914 0.000000755 24 6 0.000000303 -0.000000265 -0.000001685 25 6 -0.000000563 0.000000319 0.000005038 26 6 0.000000672 -0.000001124 -0.000001891 27 6 -0.000000194 0.000001388 -0.000001357 28 6 0.000000216 -0.000000347 -0.000002034 29 6 -0.000000355 0.000002148 -0.000001081 30 6 -0.000000278 0.000001205 -0.000001281 31 6 -0.000000190 0.000002184 -0.000001389 32 1 0.000000463 -0.000001454 -0.000001905 33 1 0.000000232 -0.000001498 0.000001562 34 1 0.000000573 -0.000002507 0.000001018 35 1 -0.000000310 0.000001964 -0.000002372 36 1 -0.000000132 0.000001482 -0.000002666 37 1 0.000000106 0.000000632 -0.000004014 38 1 -0.000000398 0.000001494 0.000001868 39 1 -0.000000730 0.000002948 0.000000820 40 1 0.000000300 -0.000001607 0.000000082 41 1 -0.000000842 0.000003502 0.000000993 42 1 0.000000505 -0.000003128 0.000003417 43 1 0.000000882 -0.000003760 -0.000002105 44 1 -0.000000605 0.000001090 0.000006255 45 1 0.000000634 -0.000002350 -0.000002486 46 1 -0.000000413 0.000001926 -0.000000780 47 1 0.000000289 -0.000000967 -0.000002282 48 1 -0.000000694 0.000003325 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 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 0.000000476 RMS 0.000000123 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -1.36D-12 DEPred=-3.02D-11 R= 4.52D-02 Trust test= 4.52D-02 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.82028544D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34739 0.65261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84888 0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92834 A15 1.94113 0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11378 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00001 -0.00000 0.00001 -2.90086 D6 -0.82200 0.00000 0.00001 -0.00000 0.00001 -0.82199 D7 1.29999 -0.00000 0.00001 -0.00000 0.00001 1.30000 D8 3.02899 -0.00000 -0.00001 -0.00000 -0.00001 3.02897 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00002 0.00000 -0.00002 -1.01978 D11 1.05770 -0.00000 -0.00002 0.00000 -0.00002 1.05769 D12 3.12697 -0.00000 -0.00002 0.00000 -0.00002 3.12695 D13 1.96671 -0.00000 -0.00003 -0.00000 -0.00003 1.96667 D14 -2.23901 -0.00000 -0.00003 -0.00000 -0.00003 -2.23904 D15 -0.16975 -0.00000 -0.00003 -0.00000 -0.00003 -0.16978 D16 -0.01977 0.00000 -0.00000 0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00001 0.00000 0.00002 -3.01909 D19 0.12975 0.00000 0.00002 0.00000 0.00002 0.12976 D20 -0.00440 0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D21 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 -0.00001 0.00000 -0.00001 -0.92973 D31 1.22382 -0.00000 -0.00001 0.00000 -0.00001 1.22381 D32 -3.00989 -0.00000 -0.00001 0.00000 -0.00001 -3.00990 D33 -2.99581 -0.00000 -0.00001 0.00000 -0.00001 -2.99582 D34 -0.84227 -0.00000 -0.00001 0.00000 -0.00001 -0.84228 D35 1.20720 -0.00000 -0.00001 0.00000 -0.00001 1.20720 D36 1.16422 -0.00000 -0.00001 0.00000 -0.00001 1.16422 D37 -2.96542 -0.00000 -0.00001 0.00000 -0.00001 -2.96543 D38 -0.91595 -0.00000 -0.00001 0.00000 -0.00001 -0.91595 D39 1.29037 0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 -0.00000 -0.79005 D41 -2.90139 -0.00000 -0.00000 0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 -0.00000 0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 -0.00000 0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00001 0.00000 -0.00001 -3.04300 D49 0.09974 -0.00000 -0.00001 0.00000 -0.00001 0.09973 D50 1.18182 -0.00000 -0.00001 0.00000 -0.00001 1.18182 D51 -1.95863 -0.00000 -0.00001 0.00000 -0.00001 -1.95864 D52 -0.93700 -0.00000 -0.00001 0.00000 -0.00001 -0.93701 D53 2.20573 -0.00000 -0.00001 0.00000 -0.00001 2.20572 D54 1.10590 0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 -0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08751 0.00000 -0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06344 D58 3.11856 -0.00000 -0.00000 -0.00000 -0.00000 3.11856 D59 1.02634 -0.00000 -0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12914 D61 1.05286 -0.00000 -0.00000 -0.00000 -0.00000 1.05286 D62 -1.03936 -0.00000 -0.00000 -0.00000 -0.00000 -1.03936 D63 1.86187 -0.00000 -0.00000 -0.00000 -0.00000 1.86187 D64 -1.28327 -0.00000 -0.00000 -0.00000 -0.00000 -1.28328 D65 -2.25646 -0.00000 -0.00000 -0.00000 -0.00000 -2.25646 D66 0.88158 -0.00000 -0.00000 -0.00000 -0.00000 0.88157 D67 -0.17301 -0.00000 -0.00000 -0.00000 -0.00000 -0.17302 D68 2.96502 -0.00000 -0.00000 -0.00000 -0.00000 2.96502 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95748 -0.00000 -0.00001 0.00000 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00001 0.00000 -0.00001 0.18417 D91 0.19220 -0.00000 -0.00001 0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 0.00000 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13524 0.00000 0.00000 -0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 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=-6.046377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758490 -1.549731 2.613171 2 9 0 -3.555818 -0.925805 1.739874 3 9 0 -6.938336 -0.987085 -1.492595 4 8 0 -0.783347 0.307741 -1.220939 5 7 0 -2.204916 2.004746 0.785081 6 7 0 1.569480 -1.036494 0.238554 7 7 0 -1.995516 2.742878 -0.324564 8 7 0 -3.831114 3.466051 0.764885 9 7 0 8.697618 0.778725 -1.731876 10 6 0 -1.506806 -0.179087 -0.116095 11 6 0 -0.867418 -1.537300 0.291562 12 6 0 -1.388696 0.834277 1.047781 13 6 0 -2.976213 -0.397392 -0.489822 14 6 0 -0.783716 -2.490926 -0.902933 15 6 0 0.499039 -1.348810 0.899840 16 6 0 -3.934697 -0.765144 0.452704 17 6 0 -3.419979 -0.236693 -1.803082 18 6 0 2.669541 -0.932265 1.066363 19 6 0 -5.270002 -0.969442 0.152001 20 6 0 -4.751613 -0.432622 -2.158592 21 6 0 -3.307993 2.438345 1.413191 22 6 0 2.416833 -1.173134 2.389467 23 6 0 -5.651465 -0.795738 -1.169805 24 6 0 3.974373 -0.574137 0.479063 25 6 0 -2.994523 3.608088 -0.292211 26 6 0 5.158482 -0.666098 1.222934 27 6 0 4.034988 -0.132633 -0.849046 28 6 0 6.375844 -0.317003 0.660349 29 6 0 5.247873 0.217473 -1.423064 30 6 0 6.421645 0.126933 -0.666874 31 6 0 7.682363 0.487954 -1.256667 32 1 0 -1.519051 -1.968840 1.058460 33 1 0 -0.344527 1.144805 1.133340 34 1 0 -1.720189 0.407367 1.994183 35 1 0 -0.125939 -2.073275 -1.665871 36 1 0 -1.773967 -2.651225 -1.335277 37 1 0 -0.383399 -3.454963 -0.582192 38 1 0 -1.027222 1.242355 -1.341074 39 1 0 -2.694781 0.040919 -2.558916 40 1 0 -5.980316 -1.250671 0.919184 41 1 0 -5.092930 -0.308893 -3.179145 42 1 0 -3.676207 1.985193 2.323156 43 1 0 3.096214 -1.142870 3.228381 44 1 0 -3.115940 4.364888 -1.053803 45 1 0 5.135640 -1.024018 2.246405 46 1 0 3.118275 -0.065549 -1.422787 47 1 0 7.289916 -0.391377 1.238452 48 1 0 5.291624 0.561304 -2.450371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445805 0.000000 3 F 8.741568 4.679107 0.000000 4 O 4.530768 4.239652 6.295574 0.000000 5 N 4.975740 3.365219 6.045173 2.987440 0.000000 6 N 2.561234 5.341806 8.682295 3.077805 4.877898 7 N 5.885688 4.489509 6.301459 2.864042 1.349073 8 N 7.045473 4.507194 5.880600 4.817396 2.186399 9 N 9.345100 12.849325 15.737165 9.506397 11.256262 10 C 3.802515 2.863679 5.661195 1.407507 2.463453 11 C 2.834360 3.114327 6.351535 2.387237 3.818187 12 C 3.569922 2.876335 6.369409 2.406403 1.450939 13 C 4.990436 2.363622 4.129371 2.416693 2.826754 14 C 3.953130 4.137461 6.363064 2.816676 5.008020 15 C 1.744473 4.162506 7.821070 2.981003 4.309395 16 C 5.225820 1.351358 3.585428 3.726013 3.282516 17 C 6.219884 3.611906 3.610862 2.754474 3.633045 18 C 2.534955 6.261690 9.942966 4.323402 5.697849 19 C 6.537339 2.337022 2.342722 4.862739 4.317562 20 C 7.374204 4.107457 2.352177 4.144209 4.592564 21 C 5.820738 3.389048 5.775513 4.225158 1.341384 22 C 1.715217 6.012961 10.130360 5.046699 5.833827 23 C 7.481105 3.588159 1.340464 4.991879 4.852112 24 C 3.980968 7.643108 11.097079 5.128705 6.702827 25 C 7.009240 5.000061 6.173345 4.079721 2.086802 26 C 4.698244 8.733482 12.402021 6.498170 7.845046 27 C 4.972983 8.059279 11.025338 4.852689 6.795231 28 C 6.073533 10.008692 13.503760 7.428564 8.890192 29 C 6.290370 9.424237 12.245794 6.035281 7.975858 30 C 6.755829 10.317484 13.431751 7.228526 8.947173 31 C 8.189495 11.716429 14.696811 8.467704 10.209196 32 H 2.789259 2.387607 6.069627 3.304503 4.041600 33 H 3.266048 3.868811 7.410722 2.536902 2.078901 34 H 3.218265 2.282883 6.428932 3.350314 2.061191 35 H 4.400740 4.967883 6.900622 2.509858 5.192260 36 H 4.818388 3.950775 5.428151 3.122480 5.134170 37 H 3.891550 4.674706 7.063034 3.837434 5.915723 38 H 5.159512 4.537285 6.319384 0.973350 2.547300 39 H 6.419169 4.489492 4.494617 2.348395 3.908824 40 H 6.954892 2.580167 2.608440 5.832431 4.986920 41 H 8.326447 5.190380 2.590350 4.773606 5.422973 42 H 5.678585 2.971299 5.834027 4.872688 2.128557 43 H 2.451321 6.819993 11.090720 6.078792 6.631680 44 H 7.964962 5.999130 6.591422 4.682880 3.127576 45 H 4.423837 8.706760 12.639714 6.987880 8.074196 46 H 4.905134 7.435455 10.098986 3.924633 6.123493 47 H 6.774302 10.870464 14.500229 8.468468 9.802999 48 H 7.116546 9.901862 12.364738 6.203311 8.291549 6 7 8 9 10 6 N 0.000000 7 N 5.225893 0.000000 8 N 7.050982 2.253730 0.000000 9 N 7.614983 10.962734 13.054680 0.000000 10 C 3.213169 2.969879 4.411980 10.375858 0.000000 11 C 2.488390 4.469020 5.834471 10.047297 1.555552 12 C 3.592413 2.427822 3.601621 10.462471 1.547728 13 C 4.647828 3.293990 4.151064 11.798486 1.531824 14 C 2.992641 5.403303 6.895929 10.063472 2.546875 15 C 1.296411 4.946098 6.476985 8.869556 2.534520 16 C 5.515021 4.082988 4.243961 12.912448 2.561572 17 C 5.450015 3.618419 4.524799 12.160275 2.551367 18 C 1.380677 6.099518 7.854590 6.862604 4.405379 19 C 6.840358 4.972997 4.703151 14.202094 3.854631 20 C 6.787281 4.587323 4.959203 13.510413 3.842506 21 C 6.102788 2.198893 1.322927 12.521202 3.526180 22 C 2.315838 6.493839 7.949726 7.761668 4.760348 23 C 7.360943 5.157732 5.021907 14.446142 4.320736 24 C 2.460718 6.876626 8.793773 5.387720 5.527531 25 C 6.533297 1.321987 1.355548 12.115448 4.072716 26 C 3.739938 8.074377 9.904408 4.831552 6.815882 27 C 2.842283 6.701539 8.799481 4.832192 5.590247 28 C 4.878188 8.967307 10.885973 3.509130 7.921998 29 C 4.226581 7.749262 9.887790 3.508719 6.891380 30 C 5.071181 8.820938 10.877441 2.595980 7.953449 31 C 6.475104 9.980724 12.062997 1.158064 9.283679 32 H 3.328743 4.933565 5.913532 10.941453 2.140781 33 H 3.036796 2.721229 4.204786 9.492306 2.159785 34 H 3.998610 3.302575 3.914426 11.070326 2.200621 35 H 2.752489 5.337580 7.093732 9.273263 2.810080 36 H 4.032733 5.492448 6.787018 11.026148 2.769341 37 H 3.215020 6.409254 7.848681 10.085175 3.494375 38 H 3.798847 2.054862 4.152313 9.743726 1.936769 39 H 5.212541 3.575177 4.906164 11.446183 2.725264 40 H 7.583438 5.777021 5.185590 15.052850 4.715123 41 H 7.523149 5.201531 5.603370 13.908872 4.717988 42 H 6.402607 3.226334 2.155260 13.077094 3.916676 43 H 3.358764 7.324491 8.677490 7.724791 5.770805 44 H 7.266242 2.101917 2.151048 12.364486 4.910837 45 H 4.092569 8.464796 10.136977 5.635981 7.100521 46 H 2.470133 5.936684 8.096426 5.651318 4.807464 47 H 5.842890 9.924003 11.780549 3.489070 8.902932 48 H 4.861855 7.898147 10.099494 3.487736 7.226042 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902341 3.059508 0.000000 15 C 1.507560 2.889861 3.861830 2.489956 0.000000 16 C 3.167080 3.065027 1.393661 3.839890 4.494287 17 C 3.548898 3.660670 1.395495 3.583534 4.888895 18 C 3.671031 4.426093 5.880675 4.269958 2.216375 19 C 4.441248 4.372684 2.449622 4.853304 5.829667 20 C 4.723404 4.816127 2.436818 4.643006 6.145141 21 C 4.797939 2.527897 3.431172 6.002843 5.394402 22 C 3.914093 4.506869 6.162550 4.777027 2.434704 23 C 5.056937 5.074036 2.788912 5.161382 6.512912 24 C 4.940221 5.574009 7.020016 5.312571 3.585403 25 C 5.598248 3.473944 4.010393 6.516028 6.180356 26 C 6.159377 6.719177 8.317391 6.569554 4.720264 27 C 5.225673 5.826595 7.025388 5.365106 4.128029 28 C 7.354588 7.858983 9.422861 7.643892 5.971500 29 C 6.589078 7.108415 8.299674 6.632196 5.513669 30 C 7.537819 8.027565 9.414138 7.669820 6.301561 31 C 8.921739 9.365604 10.722739 8.981835 7.721682 32 H 1.094982 2.806167 2.643851 2.158786 2.117141 33 H 2.859317 1.092719 3.455256 4.190207 2.642772 34 H 2.721739 1.089870 2.897500 4.203613 3.034257 35 H 2.160695 4.172807 3.509379 1.090494 2.738306 36 H 2.170084 4.239826 2.690717 1.092343 3.443630 37 H 2.162210 4.697341 4.009982 1.092015 2.722315 38 H 3.227618 2.450269 2.685510 3.766782 3.750374 39 H 3.735673 3.917083 2.133652 3.578364 4.908649 40 H 5.159243 5.044454 3.426079 5.644731 6.480127 41 H 5.604439 5.735424 3.423563 5.339638 6.999262 42 H 4.942128 2.860751 3.752272 6.229751 5.529383 43 H 4.948824 5.364564 7.159269 5.825708 3.494257 44 H 6.457684 4.457044 4.797594 7.243219 7.037837 45 H 6.334159 6.888898 8.583808 6.863595 4.839090 46 H 4.581571 5.217871 6.174409 4.623661 3.728506 47 H 8.291673 8.766806 10.410590 8.612618 6.866393 48 H 7.060887 7.545744 8.551022 6.972835 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634793 6.767555 0.000000 19 C 1.383907 2.789598 7.992108 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402593 4.184828 6.871115 4.129540 4.804595 22 C 6.652777 7.247259 1.368387 8.008444 8.521727 23 C 2.362364 2.386022 8.617322 1.386672 1.385383 24 C 7.911420 7.745870 1.475047 9.258602 9.117022 25 C 4.534753 4.152841 7.385266 5.131171 4.785194 26 C 9.126280 9.106655 2.508024 10.487717 10.473740 27 C 8.100031 7.516485 2.484482 9.396020 8.888716 28 C 10.322364 10.101143 3.778898 11.675180 11.479551 29 C 9.423568 8.688057 3.763899 10.701182 10.047555 30 C 10.454812 9.913665 4.266649 11.771457 11.286276 31 C 11.808823 11.139376 5.704549 13.110001 12.500588 32 H 2.766075 3.847374 4.314957 3.986239 4.812365 33 H 4.123165 4.470964 3.661054 5.449162 5.722543 34 H 2.941935 4.209907 4.682435 4.229705 5.209669 35 H 4.550407 3.773932 4.072066 5.566371 4.932685 36 H 3.379783 2.959419 5.335491 4.154835 3.803476 37 H 4.573604 4.590060 4.289778 5.531342 5.540837 38 H 3.962462 2.850670 4.918413 5.012235 4.164729 39 H 3.355144 1.083636 6.547190 3.873198 2.148269 40 H 2.153577 3.872235 8.656967 1.082684 3.413447 41 H 3.839270 2.167378 8.869549 3.400619 1.083205 42 H 3.336130 4.693429 7.096450 3.997995 5.204651 43 H 7.568406 8.282364 2.213758 8.915591 9.545278 44 H 5.408989 4.672088 8.125683 5.877842 5.187686 45 H 9.249616 9.498255 2.735427 10.614466 10.840273 46 H 7.331529 6.551540 2.673655 8.582551 7.912730 47 H 11.258288 11.134483 4.655109 12.620067 12.511597 48 H 9.762803 8.771990 4.633949 10.984692 10.096516 21 22 23 24 25 21 C 0.000000 22 C 6.838826 0.000000 23 C 4.756367 8.826566 0.000000 24 C 7.936026 2.536607 9.768553 0.000000 25 C 2.091640 7.702873 5.217585 8.164030 0.000000 26 C 9.019699 3.022338 11.072351 1.401398 9.329299 27 C 8.102285 3.766834 9.714420 1.400883 7.982298 28 C 10.096307 4.404155 12.175171 2.421992 10.203797 29 C 9.283290 4.948128 10.949260 2.422092 8.983996 30 C 10.214459 5.202876 12.118756 2.791739 10.046046 31 C 11.476938 6.616594 13.395760 4.229655 11.165183 32 H 4.769637 4.230355 4.839234 5.697245 5.924817 33 H 3.245565 3.817828 6.101948 4.694224 3.888758 34 H 2.642640 4.446255 5.187794 5.973858 4.134748 35 H 6.321457 4.870494 5.692945 4.864228 6.511037 36 H 5.984233 5.798385 4.301768 6.375699 6.461946 37 H 6.875020 4.677478 5.930369 5.330629 7.535831 38 H 3.770715 5.622548 5.056360 5.623922 3.250705 39 H 4.679885 7.217272 3.372181 7.354266 4.237038 40 H 4.581942 8.525248 2.163095 9.987354 5.830092 41 H 5.641177 9.388977 2.141594 9.781044 5.299098 42 H 1.081186 6.863276 4.882212 8.275398 3.152559 43 H 7.558696 1.079931 9.797266 2.941661 8.489008 44 H 3.136003 8.552039 5.751034 8.775886 1.080514 45 H 9.163904 2.726649 11.317430 2.162044 9.695387 46 H 7.457157 4.031383 8.803722 2.146765 7.220811 47 H 10.970577 5.067832 13.169759 3.406303 11.140392 48 H 9.612690 5.890393 11.101018 3.406751 9.088497 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805412 6.152852 8.075668 7.531877 8.391882 33 H 5.794006 4.974119 6.893765 6.218528 7.075163 34 H 7.004518 6.441864 8.237085 7.763216 8.570258 35 H 6.184695 4.663326 7.125235 5.846737 6.979238 36 H 7.651407 6.350093 8.709221 7.585734 8.679457 37 H 6.461324 5.534550 7.555003 6.775329 7.690629 38 H 6.962706 5.268648 7.825770 6.358768 7.562033 39 H 8.745056 6.945759 9.631615 8.025403 9.311093 40 H 11.158262 10.231469 12.394088 11.563468 12.578633 41 H 11.162319 9.422278 12.094402 10.502052 11.793511 42 H 9.289325 8.602940 10.445513 9.838607 10.693925 43 H 2.915832 4.304334 4.246506 5.302462 5.276732 44 H 9.947885 8.450171 10.721585 9.342953 10.443922 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400867 3.328648 0.000000 34 H 9.948995 2.561716 1.782501 0.000000 35 H 8.227814 3.061641 4.270761 4.700129 0.000000 36 H 9.964076 2.502121 4.748391 4.521413 1.777446 37 H 9.003224 2.487973 4.909423 4.831388 1.774742 38 H 8.742604 4.038741 2.568719 3.507328 3.451261 39 H 10.468086 4.301963 4.513869 4.670634 3.444749 40 H 13.943670 4.520846 6.127502 4.696104 6.452357 41 H 12.943687 5.786652 6.577089 6.217051 5.483981 42 H 12.003082 4.678371 3.636207 2.534514 6.707302 43 H 6.618761 5.166377 4.632640 5.208092 5.933096 44 H 11.474979 6.864970 4.778416 5.186551 7.124933 45 H 4.587305 6.825600 5.997911 7.008200 6.640110 46 H 4.600529 5.593201 4.470989 5.942228 3.822954 47 H 2.674482 8.950904 7.788173 9.076955 8.139950 48 H 2.673190 8.068384 6.704451 8.303209 6.075067 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964546 4.801584 0.000000 39 H 3.097230 4.633693 2.389004 0.000000 40 H 4.973683 6.199880 5.988078 4.955817 0.000000 41 H 4.461153 6.230698 4.723860 2.501634 4.297755 42 H 6.204758 6.991347 4.582086 5.345842 4.213178 43 H 6.842570 5.654551 6.600905 8.272230 9.366291 44 H 7.148843 8.296943 3.767689 4.597766 6.605439 45 H 7.951032 6.661100 7.482468 9.248821 11.197203 46 H 5.534204 4.945347 4.347693 5.923997 9.469620 47 H 9.689426 8.460501 8.859900 10.691168 13.301856 48 H 7.841323 7.199054 6.451526 8.004077 11.903520 41 42 43 44 45 41 H 0.000000 42 H 6.127418 0.000000 43 H 10.431394 7.514645 0.000000 44 H 5.501799 4.169017 9.341486 0.000000 45 H 11.600502 9.311814 2.266641 10.393279 0.000000 46 H 8.400470 8.025124 4.774356 7.657046 4.295509 47 H 13.147504 11.273000 4.702308 11.668691 2.461120 48 H 10.446403 10.258460 6.322361 9.332995 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894091 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5902789441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000757 -0.000003150 -0.000002005 2 9 0.000000529 -0.000002413 -0.000000078 3 9 -0.000000291 0.000001281 0.000000729 4 8 -0.000000349 0.000001413 0.000000689 5 7 0.000000024 -0.000001081 0.000003072 6 7 0.000000165 -0.000000184 -0.000001561 7 7 -0.000000430 0.000000172 0.000003873 8 7 -0.000000046 -0.000001183 0.000005451 9 7 -0.000000476 0.000002769 -0.000001228 10 6 0.000000036 0.000000018 0.000000261 11 6 0.000000221 -0.000000453 -0.000001528 12 6 0.000000212 -0.000001455 0.000001489 13 6 -0.000000061 0.000000376 0.000000391 14 6 -0.000000049 0.000001019 -0.000002739 15 6 0.000000284 -0.000001113 -0.000001646 16 6 0.000000167 -0.000000877 0.000000256 17 6 -0.000000514 0.000001919 0.000000642 18 6 0.000000424 -0.000001100 -0.000001765 19 6 0.000000060 -0.000000601 0.000000286 20 6 -0.000000514 0.000002249 0.000000845 21 6 0.000000167 -0.000002019 0.000004041 22 6 0.000000717 -0.000002759 -0.000001999 23 6 -0.000000252 0.000000994 0.000000555 24 6 0.000000134 -0.000000321 -0.000001615 25 6 -0.000000208 0.000000067 0.000005237 26 6 0.000000318 -0.000001133 -0.000002062 27 6 -0.000000212 0.000001307 -0.000001087 28 6 0.000000201 -0.000000333 -0.000001980 29 6 -0.000000357 0.000002112 -0.000000979 30 6 -0.000000128 0.000001301 -0.000001464 31 6 -0.000000471 0.000002056 -0.000001263 32 1 0.000000418 -0.000001431 -0.000001904 33 1 0.000000211 -0.000001435 0.000001593 34 1 0.000000485 -0.000002594 0.000001066 35 1 -0.000000281 0.000002005 -0.000002396 36 1 -0.000000151 0.000001475 -0.000002672 37 1 0.000000105 0.000000664 -0.000004016 38 1 -0.000000455 0.000001528 0.000001901 39 1 -0.000000667 0.000002891 0.000000867 40 1 0.000000333 -0.000001589 0.000000148 41 1 -0.000000802 0.000003468 0.000001074 42 1 0.000000476 -0.000003107 0.000003499 43 1 0.000000939 -0.000003734 -0.000002085 44 1 -0.000000622 0.000001032 0.000006258 45 1 0.000000667 -0.000002383 -0.000002494 46 1 -0.000000371 0.000001952 -0.000000795 47 1 0.000000354 -0.000000991 -0.000002269 48 1 -0.000000695 0.000003372 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000046 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= 1.14D-11 DEPred=-6.05D-11 R=-1.88D-01 Trust test=-1.88D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.27822027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73239 0.26761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 -0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 -0.00000 -0.00000 2.11378 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 0.00000 -0.00000 -2.90086 D6 -0.82199 -0.00000 -0.00000 0.00000 -0.00000 -0.82199 D7 1.30000 0.00000 -0.00000 0.00000 -0.00000 1.30000 D8 3.02897 0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 0.00000 0.00000 0.00000 -1.01977 D11 1.05769 0.00000 0.00000 -0.00000 0.00000 1.05769 D12 3.12695 0.00000 0.00000 -0.00000 0.00000 3.12695 D13 1.96667 0.00000 0.00001 0.00000 0.00001 1.96668 D14 -2.23904 0.00000 0.00001 -0.00000 0.00001 -2.23904 D15 -0.16978 0.00000 0.00001 -0.00000 0.00001 -0.16977 D16 -0.01977 -0.00000 0.00000 -0.00000 0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 0.00000 0.00000 3.12909 D18 -3.01909 -0.00000 -0.00000 -0.00000 -0.00000 -3.01910 D19 0.12976 -0.00000 -0.00000 0.00000 -0.00000 0.12976 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00000 0.00000 0.00000 -0.92973 D31 1.22381 0.00000 0.00000 0.00000 0.00000 1.22381 D32 -3.00990 0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99582 0.00000 0.00000 0.00000 0.00000 -2.99582 D34 -0.84228 0.00000 0.00000 0.00000 0.00000 -0.84228 D35 1.20720 0.00000 0.00000 0.00000 0.00000 1.20720 D36 1.16422 -0.00000 0.00000 0.00000 0.00000 1.16422 D37 -2.96543 0.00000 0.00000 0.00000 0.00000 -2.96543 D38 -0.91595 -0.00000 0.00000 0.00000 0.00000 -0.91595 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 -0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 0.00000 1.25925 D48 -3.04300 0.00000 0.00000 -0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00000 -0.00000 0.00000 0.09973 D50 1.18182 0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 -0.00000 0.00000 -1.95864 D52 -0.93701 0.00000 0.00000 -0.00000 0.00000 -0.93701 D53 2.20572 0.00000 0.00000 -0.00000 0.00000 2.20572 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08751 D57 -1.06344 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D59 1.02634 0.00000 0.00000 0.00000 0.00000 1.02634 D60 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05286 D62 -1.03936 0.00000 0.00000 0.00000 0.00000 -1.03936 D63 1.86187 0.00000 0.00000 0.00000 0.00000 1.86187 D64 -1.28328 0.00000 0.00000 0.00000 0.00000 -1.28327 D65 -2.25646 0.00000 0.00000 0.00000 0.00000 -2.25646 D66 0.88157 0.00000 0.00000 0.00000 0.00000 0.88158 D67 -0.17302 0.00000 0.00000 0.00000 0.00000 -0.17301 D68 2.96502 0.00000 0.00000 0.00000 0.00000 2.96502 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95749 -0.00000 0.00000 -0.00000 0.00000 -2.95749 D90 0.18417 0.00000 0.00000 -0.00000 0.00000 0.18417 D91 0.19219 0.00000 0.00000 -0.00000 0.00000 0.19219 D92 -2.94934 0.00000 0.00000 -0.00000 0.00000 -2.94934 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 -0.00000 0.00000 0.00000 -0.00221 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 0.000006 0.000004 NO Predicted change in Energy=-6.932840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758487 -1.549737 2.613168 2 9 0 -3.555817 -0.925800 1.739876 3 9 0 -6.938339 -0.987084 -1.492590 4 8 0 -0.783349 0.307736 -1.220945 5 7 0 -2.204911 2.004745 0.785077 6 7 0 1.569478 -1.036496 0.238553 7 7 0 -1.995516 2.742874 -0.324571 8 7 0 -3.831102 3.466059 0.764890 9 7 0 8.697616 0.778735 -1.731869 10 6 0 -1.506806 -0.179090 -0.116098 11 6 0 -0.867419 -1.537303 0.291559 12 6 0 -1.388692 0.834276 1.047776 13 6 0 -2.976214 -0.397393 -0.489823 14 6 0 -0.783717 -2.490930 -0.902936 15 6 0 0.499038 -1.348814 0.899838 16 6 0 -3.934698 -0.765142 0.452706 17 6 0 -3.419982 -0.236698 -1.803083 18 6 0 2.669540 -0.932267 1.066363 19 6 0 -5.270003 -0.969439 0.152005 20 6 0 -4.751617 -0.432626 -2.158591 21 6 0 -3.307981 2.438352 1.413195 22 6 0 2.416830 -1.173139 2.389466 23 6 0 -5.651467 -0.795738 -1.169801 24 6 0 3.974371 -0.574137 0.479064 25 6 0 -2.994519 3.608089 -0.292213 26 6 0 5.158480 -0.666099 1.222935 27 6 0 4.034986 -0.132630 -0.849044 28 6 0 6.375842 -0.317001 0.660351 29 6 0 5.247871 0.217479 -1.423060 30 6 0 6.421643 0.126938 -0.666870 31 6 0 7.682361 0.487962 -1.256661 32 1 0 -1.519052 -1.968842 1.058457 33 1 0 -0.344523 1.144802 1.133333 34 1 0 -1.720184 0.407366 1.994179 35 1 0 -0.125939 -2.073279 -1.665873 36 1 0 -1.773968 -2.651228 -1.335281 37 1 0 -0.383402 -3.454967 -0.582194 38 1 0 -1.027224 1.242349 -1.341081 39 1 0 -2.694784 0.040911 -2.558919 40 1 0 -5.980316 -1.250665 0.919189 41 1 0 -5.092935 -0.308900 -3.179143 42 1 0 -3.676190 1.985204 2.323164 43 1 0 3.096211 -1.142875 3.228380 44 1 0 -3.115938 4.364888 -1.053806 45 1 0 5.135638 -1.024021 2.246405 46 1 0 3.118274 -0.065545 -1.422786 47 1 0 7.289914 -0.391376 1.238455 48 1 0 5.291622 0.561313 -2.450366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445802 0.000000 3 F 8.741565 4.679107 0.000000 4 O 4.530771 4.239652 6.295574 0.000000 5 N 4.975741 3.365217 6.045175 2.987441 0.000000 6 N 2.561234 5.341804 8.682295 3.077805 4.877894 7 N 5.885691 4.489505 6.301456 2.864042 1.349073 8 N 7.045472 4.507195 5.880614 4.817401 2.186399 9 N 9.345100 12.849321 15.737167 9.506396 11.256252 10 C 3.802516 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114328 6.351534 2.387237 3.818187 12 C 3.569923 2.876334 6.369410 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826755 14 C 3.953129 4.137465 6.363066 2.816675 5.008021 15 C 1.744473 4.162505 7.821069 2.981005 4.309393 16 C 5.225818 1.351358 3.585428 3.726013 3.282516 17 C 6.219883 3.611906 3.610862 2.754474 3.633047 18 C 2.534955 6.261687 9.942966 4.323403 5.697845 19 C 6.537336 2.337022 2.342722 4.862739 4.317562 20 C 7.374203 4.107456 2.352177 4.144209 4.592566 21 C 5.820735 3.389051 5.775525 4.225162 1.341384 22 C 1.715217 6.012958 10.130358 5.046702 5.833825 23 C 7.481102 3.588159 1.340464 4.991878 4.852113 24 C 3.980968 7.643104 11.097080 5.128706 6.702821 25 C 7.009241 5.000059 6.173349 4.079724 2.086802 26 C 4.698244 8.733478 12.402021 6.498171 7.845041 27 C 4.972982 8.059275 11.025339 4.852688 6.795222 28 C 6.073533 10.008689 13.503761 7.428565 8.890185 29 C 6.290370 9.424233 12.245796 6.035280 7.975848 30 C 6.755829 10.317480 13.431753 7.228526 8.947165 31 C 8.189495 11.716425 14.696812 8.467703 10.209186 32 H 2.789259 2.387609 6.069625 3.304503 4.041601 33 H 3.266050 3.868810 7.410722 2.536901 2.078901 34 H 3.218263 2.282882 6.428933 3.350314 2.061191 35 H 4.400739 4.967886 6.900626 2.509857 5.192260 36 H 4.818388 3.950781 5.428153 3.122477 5.134171 37 H 3.891549 4.674710 7.063035 3.837433 5.915724 38 H 5.159516 4.537284 6.319383 0.973350 2.547301 39 H 6.419169 4.489492 4.494617 2.348395 3.908827 40 H 6.954889 2.580167 2.608440 5.832431 4.986919 41 H 8.326445 5.190380 2.590350 4.773606 5.422976 42 H 5.678580 2.971306 5.834045 4.872693 2.128557 43 H 2.451321 6.819989 11.090718 6.078795 6.631678 44 H 7.964964 5.999127 6.591425 4.682883 3.127576 45 H 4.423837 8.706756 12.639713 6.987881 8.074191 46 H 4.905134 7.435452 10.098988 3.924632 6.123484 47 H 6.774302 10.870460 14.500229 8.468469 9.802992 48 H 7.116546 9.901859 12.364741 6.203310 8.291538 6 7 8 9 10 6 N 0.000000 7 N 5.225891 0.000000 8 N 7.050979 2.253730 0.000000 9 N 7.614983 10.962728 13.054665 0.000000 10 C 3.213168 2.969877 4.411984 10.375855 0.000000 11 C 2.488390 4.469019 5.834474 10.047297 1.555552 12 C 3.592409 2.427822 3.601621 10.462462 1.547728 13 C 4.647828 3.293988 4.151072 11.798485 1.531824 14 C 2.992642 5.403301 6.895935 10.063474 2.546876 15 C 1.296412 4.946098 6.476984 8.869556 2.534520 16 C 5.515020 4.082984 4.243967 12.912446 2.561572 17 C 5.450015 3.618418 4.524811 12.160277 2.551367 18 C 1.380677 6.099517 7.854584 6.862604 4.405378 19 C 6.840357 4.972993 4.703160 14.202094 3.854631 20 C 6.787282 4.587322 4.959217 13.510416 3.842506 21 C 6.102784 2.198893 1.322927 12.521187 3.526184 22 C 2.315838 6.493840 7.949721 7.761667 4.760348 23 C 7.360943 5.157729 5.021920 14.446144 4.320736 24 C 2.460718 6.876623 8.793764 5.387720 5.527530 25 C 6.533295 1.321987 1.355548 12.115439 4.072718 26 C 3.739938 8.074375 9.904399 4.831552 6.815881 27 C 2.842283 6.701534 8.799471 4.832192 5.590245 28 C 4.878188 8.967304 10.885962 3.509130 7.921997 29 C 4.226581 7.749256 9.887778 3.508719 6.891378 30 C 5.071181 8.820933 10.877429 2.595980 7.953447 31 C 6.475104 9.980718 12.062984 1.158064 9.283676 32 H 3.328744 4.933564 5.913536 10.941454 2.140781 33 H 3.036790 2.721231 4.204785 9.492295 2.159785 34 H 3.998605 3.302575 3.914425 11.070316 2.200620 35 H 2.752489 5.337579 7.093738 9.273266 2.810080 36 H 4.032734 5.492445 6.787026 11.026150 2.769340 37 H 3.215023 6.409253 7.848686 10.085181 3.494375 38 H 3.798848 2.054862 4.152316 9.743724 1.936768 39 H 5.212541 3.575177 4.906176 11.446186 2.725264 40 H 7.583438 5.777017 5.185597 15.052849 4.715123 41 H 7.523150 5.201529 5.603386 13.908876 4.717988 42 H 6.402602 3.226334 2.155260 13.077076 3.916681 43 H 3.358764 7.324493 8.677484 7.724790 5.770805 44 H 7.266241 2.101917 2.151048 12.364478 4.910838 45 H 4.092569 8.464796 10.136968 5.635981 7.100521 46 H 2.470134 5.936678 8.096417 5.651318 4.807462 47 H 5.842890 9.924001 11.780537 3.489070 8.902930 48 H 4.861855 7.898139 10.099481 3.487736 7.226039 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902340 3.059510 0.000000 15 C 1.507560 2.889860 3.861830 2.489956 0.000000 16 C 3.167080 3.065027 1.393661 3.839894 4.494286 17 C 3.548897 3.660671 1.395495 3.583534 4.888895 18 C 3.671031 4.426089 5.880675 4.269959 2.216375 19 C 4.441249 4.372684 2.449622 4.853307 5.829666 20 C 4.723403 4.816128 2.436818 4.643006 6.145141 21 C 4.797942 2.527897 3.431180 6.002849 5.394401 22 C 3.914093 4.506867 6.162549 4.777027 2.434704 23 C 5.056937 5.074036 2.788912 5.161384 6.512911 24 C 4.940221 5.574003 7.020015 5.312572 3.585403 25 C 5.598250 3.473944 4.010396 6.516031 6.180357 26 C 6.159377 6.719172 8.317391 6.569555 4.720264 27 C 5.225673 5.826588 7.025388 5.365109 4.128029 28 C 7.354588 7.858977 9.422861 7.643894 5.971500 29 C 6.589078 7.108407 8.299673 6.632199 5.513669 30 C 7.537819 8.027557 9.414138 7.669823 6.301561 31 C 8.921739 9.365595 10.722739 8.981838 7.721682 32 H 1.094982 2.806168 2.643850 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190206 2.642770 34 H 2.721739 1.089870 2.897501 4.203613 3.034254 35 H 2.160695 4.172806 3.509381 1.090494 2.738306 36 H 2.170084 4.239826 2.690718 1.092343 3.443630 37 H 2.162210 4.697341 4.009983 1.092015 2.722315 38 H 3.227618 2.450269 2.685509 3.766781 3.750376 39 H 3.735672 3.917084 2.133652 3.578362 4.908649 40 H 5.159244 5.044454 3.426079 5.644735 6.480126 41 H 5.604438 5.735426 3.423563 5.339638 6.999262 42 H 4.942132 2.860751 3.752283 6.229758 5.529381 43 H 4.948824 5.364562 7.159268 5.825708 3.494257 44 H 6.457685 4.457044 4.797595 7.243221 7.037837 45 H 6.334159 6.888894 8.583807 6.863595 4.839090 46 H 4.581571 5.217863 6.174409 4.623664 3.728506 47 H 8.291673 8.766800 10.410589 8.612619 6.866393 48 H 7.060887 7.545735 8.551021 6.972839 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634791 6.767555 0.000000 19 C 1.383907 2.789598 7.992107 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402600 4.184839 6.871108 4.129549 4.804608 22 C 6.652775 7.247259 1.368387 8.008441 8.521726 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911419 7.745871 1.475047 9.258601 9.117023 25 C 4.534754 4.152846 7.385263 5.131172 4.785200 26 C 9.126278 9.106656 2.508024 10.487715 10.473741 27 C 8.100030 7.516487 2.484482 9.396019 8.888718 28 C 10.322362 10.101144 3.778898 11.675178 11.479553 29 C 9.423567 8.688059 3.763899 10.701181 10.047557 30 C 10.454810 9.913667 4.266649 11.771457 11.286278 31 C 11.808821 11.139378 5.704548 13.110000 12.500591 32 H 2.766075 3.847372 4.314957 3.986238 4.812362 33 H 4.123165 4.470964 3.661048 5.449162 5.722544 34 H 2.941936 4.209908 4.682428 4.229706 5.209670 35 H 4.550411 3.773934 4.072066 5.566376 4.932688 36 H 3.379788 2.959418 5.335492 4.154840 3.803476 37 H 4.573607 4.590059 4.289780 5.531344 5.540837 38 H 3.962461 2.850669 4.918415 5.012234 4.164729 39 H 3.355144 1.083636 6.547191 3.873198 2.148269 40 H 2.153577 3.872235 8.656965 1.082684 3.413447 41 H 3.839270 2.167378 8.869550 3.400619 1.083205 42 H 3.336142 4.693442 7.096440 3.998011 5.204668 43 H 7.568403 8.282364 2.213758 8.915588 9.545277 44 H 5.408988 4.672092 8.125682 5.877841 5.187690 45 H 9.249614 9.498255 2.735427 10.614464 10.840274 46 H 7.331528 6.551542 2.673655 8.582551 7.912732 47 H 11.258286 11.134484 4.655109 12.620065 12.511598 48 H 9.762801 8.771992 4.633949 10.984692 10.096519 21 22 23 24 25 21 C 0.000000 22 C 6.838819 0.000000 23 C 4.756379 8.826565 0.000000 24 C 7.936016 2.536607 9.768553 0.000000 25 C 2.091640 7.702872 5.217589 8.164025 0.000000 26 C 9.019689 3.022338 11.072351 1.401398 9.329295 27 C 8.102275 3.766834 9.714421 1.400883 7.982292 28 C 10.096295 4.404155 12.175172 2.421992 10.203791 29 C 9.283277 4.948128 10.949262 2.422092 8.983988 30 C 10.214446 5.202876 12.118757 2.791740 10.046038 31 C 11.476924 6.616594 13.395761 4.229655 11.165174 32 H 4.769641 4.230355 4.839232 5.697245 5.924818 33 H 3.245563 3.817826 6.101949 4.694216 3.888758 34 H 2.642640 4.446250 5.187795 5.973850 4.134748 35 H 6.321462 4.870493 5.692949 4.864229 6.511040 36 H 5.984241 5.798385 4.301770 6.375700 6.461949 37 H 6.875024 4.677479 5.930370 5.330632 7.535833 38 H 3.770718 5.622551 5.056359 5.623923 3.250707 39 H 4.679896 7.217273 3.372181 7.354268 4.237046 40 H 4.581949 8.525245 2.163095 9.987352 5.830092 41 H 5.641190 9.388977 2.141594 9.781046 5.299106 42 H 1.081186 6.863266 4.882230 8.275386 3.152559 43 H 7.558688 1.079931 9.797264 2.941661 8.489006 44 H 3.136003 8.552040 5.751037 8.775883 1.080514 45 H 9.163895 2.726649 11.317430 2.162044 9.695384 46 H 7.457147 4.031383 8.803723 2.146765 7.220804 47 H 10.970564 5.067832 13.169759 3.406303 11.140387 48 H 9.612678 5.890393 11.101020 3.406751 9.088487 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805412 6.152852 8.075668 7.531878 8.391883 33 H 5.794000 4.974108 6.893757 6.218517 7.075153 34 H 7.004510 6.441856 8.237077 7.763206 8.570249 35 H 6.184695 4.663328 7.125235 5.846740 6.979240 36 H 7.651408 6.350095 8.709222 7.585737 8.679459 37 H 6.461326 5.534554 7.555006 6.775334 7.690634 38 H 6.962707 5.268647 7.825771 6.358766 7.562032 39 H 8.745058 6.945761 9.631617 8.025405 9.311096 40 H 11.158260 10.231468 12.394086 11.563467 12.578631 41 H 11.162320 9.422281 12.094404 10.502056 11.793514 42 H 9.289311 8.602928 10.445498 9.838593 10.693909 43 H 2.915832 4.304333 4.246506 5.302461 5.276731 44 H 9.947882 8.450166 10.721581 9.342947 10.443916 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400856 3.328649 0.000000 34 H 9.948986 2.561718 1.782501 0.000000 35 H 8.227816 3.061641 4.270758 4.700128 0.000000 36 H 9.964078 2.502122 4.748389 4.521415 1.777446 37 H 9.003229 2.487972 4.909421 4.831388 1.774742 38 H 8.742603 4.038741 2.568719 3.507328 3.451260 39 H 10.468089 4.301960 4.513870 4.670635 3.444749 40 H 13.943669 4.520846 6.127502 4.696104 6.452362 41 H 12.943690 5.786649 6.577090 6.217053 5.483983 42 H 12.003065 4.678377 3.636204 2.534514 6.707308 43 H 6.618761 5.166377 4.632639 5.208087 5.933095 44 H 11.474972 6.864971 4.778417 5.186551 7.124936 45 H 4.587305 6.825599 5.997907 7.008194 6.640109 46 H 4.600529 5.593201 4.470978 5.942219 3.822957 47 H 2.674482 8.950904 7.788166 9.076948 8.139950 48 H 2.673190 8.068384 6.704439 8.303199 6.075070 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964543 4.801583 0.000000 39 H 3.097225 4.633691 2.389004 0.000000 40 H 4.973689 6.199883 5.988077 4.955817 0.000000 41 H 4.461151 6.230697 4.723860 2.501634 4.297755 42 H 6.204769 6.991353 4.582090 5.345855 4.213192 43 H 6.842570 5.654552 6.600909 8.272231 9.366287 44 H 7.148845 8.296945 3.767691 4.597772 6.605437 45 H 7.951032 6.661101 7.482470 9.248823 11.197200 46 H 5.534206 4.945352 4.347691 5.924000 9.469619 47 H 9.689427 8.460504 8.859901 10.691170 13.301854 48 H 7.841326 7.199061 6.451523 8.004080 11.903519 41 42 43 44 45 41 H 0.000000 42 H 6.127435 0.000000 43 H 10.431394 7.514633 0.000000 44 H 5.501806 4.169017 9.341486 0.000000 45 H 11.600503 9.311801 2.266641 10.393278 0.000000 46 H 8.400474 8.025113 4.774355 7.657041 4.295509 47 H 13.147506 11.272984 4.702307 11.668687 2.461120 48 H 10.446407 10.258446 6.322361 9.332986 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5902168817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2497. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2497. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000745 -0.000003147 -0.000002046 2 9 0.000000535 -0.000002433 -0.000000068 3 9 -0.000000288 0.000001272 0.000000722 4 8 -0.000000352 0.000001441 0.000000695 5 7 0.000000022 -0.000000996 0.000003025 6 7 0.000000145 -0.000000197 -0.000001538 7 7 -0.000000315 0.000000399 0.000004059 8 7 -0.000000247 -0.000001295 0.000005414 9 7 -0.000000472 0.000002741 -0.000001249 10 6 -0.000000011 0.000000027 0.000000242 11 6 0.000000259 -0.000000437 -0.000001512 12 6 0.000000228 -0.000001454 0.000001523 13 6 -0.000000028 0.000000378 0.000000345 14 6 -0.000000051 0.000001035 -0.000002729 15 6 0.000000255 -0.000001114 -0.000001614 16 6 0.000000187 -0.000000882 0.000000273 17 6 -0.000000516 0.000001925 0.000000654 18 6 0.000000496 -0.000001109 -0.000001785 19 6 0.000000049 -0.000000635 0.000000296 20 6 -0.000000523 0.000002261 0.000000854 21 6 0.000000159 -0.000002138 0.000004050 22 6 0.000000695 -0.000002740 -0.000002008 23 6 -0.000000248 0.000001010 0.000000520 24 6 0.000000134 -0.000000317 -0.000001595 25 6 -0.000000037 -0.000000036 0.000005113 26 6 0.000000312 -0.000001113 -0.000002073 27 6 -0.000000190 0.000001310 -0.000001086 28 6 0.000000192 -0.000000312 -0.000002061 29 6 -0.000000274 0.000002093 -0.000000950 30 6 -0.000000095 0.000001307 -0.000001499 31 6 -0.000000592 0.000002039 -0.000001189 32 1 0.000000409 -0.000001429 -0.000001900 33 1 0.000000196 -0.000001431 0.000001589 34 1 0.000000484 -0.000002597 0.000001072 35 1 -0.000000285 0.000002002 -0.000002400 36 1 -0.000000162 0.000001474 -0.000002675 37 1 0.000000103 0.000000663 -0.000004018 38 1 -0.000000440 0.000001518 0.000001902 39 1 -0.000000683 0.000002910 0.000000872 40 1 0.000000330 -0.000001606 0.000000150 41 1 -0.000000801 0.000003483 0.000001084 42 1 0.000000434 -0.000003137 0.000003471 43 1 0.000000948 -0.000003732 -0.000002070 44 1 -0.000000638 0.000001055 0.000006265 45 1 0.000000668 -0.000002372 -0.000002476 46 1 -0.000000378 0.000001951 -0.000000805 47 1 0.000000347 -0.000000990 -0.000002258 48 1 -0.000000703 0.000003355 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006265 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000056 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= -9.09D-12 DEPred=-6.93D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-5.81802577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00001 0.00001 -2.90085 D6 -0.82199 0.00000 0.00000 0.00001 0.00001 -0.82198 D7 1.30000 -0.00000 0.00000 0.00000 0.00000 1.30000 D8 3.02898 -0.00000 0.00000 -0.00002 -0.00002 3.02896 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 -0.00001 -0.00001 -1.01979 D11 1.05769 -0.00000 0.00000 -0.00001 -0.00001 1.05768 D12 3.12695 -0.00000 0.00000 -0.00001 -0.00001 3.12694 D13 1.96668 -0.00000 0.00000 -0.00003 -0.00003 1.96665 D14 -2.23904 -0.00000 0.00000 -0.00004 -0.00004 -2.23907 D15 -0.16977 -0.00000 0.00000 -0.00003 -0.00003 -0.16981 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00002 0.00002 -3.01908 D19 0.12976 0.00000 0.00000 0.00002 0.00002 0.12978 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92973 -0.00000 0.00000 -0.00001 -0.00001 -0.92974 D31 1.22381 -0.00000 0.00000 -0.00001 -0.00001 1.22380 D32 -3.00989 -0.00000 0.00000 -0.00001 -0.00001 -3.00990 D33 -2.99582 -0.00000 0.00000 -0.00001 -0.00001 -2.99583 D34 -0.84228 -0.00000 0.00000 -0.00001 -0.00001 -0.84229 D35 1.20720 -0.00000 0.00000 -0.00001 -0.00001 1.20719 D36 1.16422 -0.00000 0.00000 -0.00001 -0.00001 1.16421 D37 -2.96543 -0.00000 0.00000 -0.00001 -0.00001 -2.96544 D38 -0.91595 -0.00000 0.00000 -0.00001 -0.00001 -0.91596 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04300 D49 0.09973 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 -0.00000 0.00000 -0.00001 -0.00001 1.18181 D51 -1.95864 -0.00000 0.00000 -0.00001 -0.00001 -1.95865 D52 -0.93701 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20572 -0.00000 0.00000 -0.00001 -0.00001 2.20571 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08751 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06344 D58 3.11856 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02634 -0.00000 0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12914 D61 1.05286 -0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03936 -0.00000 0.00000 -0.00000 -0.00000 -1.03936 D63 1.86187 -0.00000 0.00000 -0.00001 -0.00001 1.86187 D64 -1.28327 -0.00000 0.00000 -0.00001 -0.00001 -1.28328 D65 -2.25646 -0.00000 0.00000 -0.00001 -0.00001 -2.25647 D66 0.88158 -0.00000 0.00000 -0.00001 -0.00001 0.88157 D67 -0.17301 -0.00000 0.00000 -0.00001 -0.00001 -0.17302 D68 2.96502 -0.00000 0.00000 -0.00001 -0.00001 2.96501 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13592 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 -0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 0.00000 -0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.682052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758496 -1.549712 2.613178 2 9 0 -3.555823 -0.925819 1.739870 3 9 0 -6.938325 -0.987090 -1.492616 4 8 0 -0.783343 0.307756 -1.220922 5 7 0 -2.204930 2.004748 0.785094 6 7 0 1.569483 -1.036488 0.238558 7 7 0 -1.995519 2.742891 -0.324542 8 7 0 -3.831151 3.466028 0.764873 9 7 0 8.697624 0.778690 -1.731896 10 6 0 -1.506806 -0.179079 -0.116084 11 6 0 -0.867414 -1.537291 0.291571 12 6 0 -1.388706 0.834282 1.047796 13 6 0 -2.976209 -0.397387 -0.489820 14 6 0 -0.783713 -2.490916 -0.902925 15 6 0 0.499043 -1.348799 0.899847 16 6 0 -3.934697 -0.765151 0.452699 17 6 0 -3.419971 -0.236680 -1.803081 18 6 0 2.669547 -0.932257 1.066365 19 6 0 -5.269999 -0.969453 0.151988 20 6 0 -4.751602 -0.432612 -2.158598 21 6 0 -3.308028 2.438326 1.413184 22 6 0 2.416839 -1.173120 2.389471 23 6 0 -5.651457 -0.795740 -1.169818 24 6 0 3.974378 -0.574136 0.479060 25 6 0 -2.994540 3.608085 -0.292205 26 6 0 5.158488 -0.666095 1.222931 27 6 0 4.034993 -0.132644 -0.849053 28 6 0 6.375850 -0.317008 0.660340 29 6 0 5.247878 0.217454 -1.423075 30 6 0 6.421651 0.126916 -0.666886 31 6 0 7.682370 0.487927 -1.256683 32 1 0 -1.519045 -1.968833 1.058470 33 1 0 -0.344540 1.144815 1.133362 34 1 0 -1.720203 0.407368 1.994195 35 1 0 -0.125939 -2.073262 -1.665865 36 1 0 -1.773964 -2.651218 -1.335266 37 1 0 -0.383392 -3.454952 -0.582186 38 1 0 -1.027218 1.242370 -1.341054 39 1 0 -2.694771 0.040941 -2.558910 40 1 0 -5.980315 -1.250690 0.919165 41 1 0 -5.092915 -0.308876 -3.179151 42 1 0 -3.676253 1.985162 2.323138 43 1 0 3.096222 -1.142854 3.228383 44 1 0 -3.115952 4.364888 -1.053794 45 1 0 5.135647 -1.024005 2.246405 46 1 0 3.118279 -0.065562 -1.422793 47 1 0 7.289923 -0.391380 1.238443 48 1 0 5.291629 0.561276 -2.450385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445813 0.000000 3 F 8.741576 4.679107 0.000000 4 O 4.530759 4.239651 6.295574 0.000000 5 N 4.975739 3.365224 6.045170 2.987440 0.000000 6 N 2.561234 5.341811 8.682292 3.077802 4.877911 7 N 5.885681 4.489519 6.301467 2.864044 1.349073 8 N 7.045477 4.507189 5.880565 4.817386 2.186399 9 N 9.345100 12.849338 15.737158 9.506398 11.256294 10 C 3.802513 2.863679 5.661194 1.407507 2.463453 11 C 2.834361 3.114323 6.351535 2.387237 3.818187 12 C 3.569920 2.876337 6.369408 2.406403 1.450939 13 C 4.990438 2.363622 4.129372 2.416693 2.826753 14 C 3.953132 4.137449 6.363056 2.816680 5.008020 15 C 1.744473 4.162510 7.821072 2.980998 4.309399 16 C 5.225826 1.351358 3.585428 3.726013 3.282518 17 C 6.219886 3.611907 3.610862 2.754474 3.633039 18 C 2.534955 6.261699 9.942967 4.323397 5.697862 19 C 6.537347 2.337022 2.342722 4.862739 4.317562 20 C 7.374208 4.107457 2.352176 4.144209 4.592558 21 C 5.820744 3.389041 5.775483 4.225149 1.341385 22 C 1.715217 6.012971 10.130365 5.046691 5.833834 23 C 7.481112 3.588160 1.340464 4.991878 4.852109 24 C 3.980968 7.643118 11.097078 5.128702 6.702847 25 C 7.009237 5.000065 6.173334 4.079715 2.086802 26 C 4.698245 8.733493 12.402021 6.498166 7.845064 27 C 4.972983 8.059288 11.025333 4.852690 6.795257 28 C 6.073533 10.008704 13.503758 7.428561 8.890214 29 C 6.290371 9.424247 12.245787 6.035283 7.975887 30 C 6.755829 10.317495 13.431746 7.228526 8.947201 31 C 8.189495 11.716440 14.696804 8.467705 10.209226 32 H 2.789261 2.387602 6.069633 3.304503 4.041598 33 H 3.266041 3.868813 7.410720 2.536901 2.078900 34 H 3.218269 2.282886 6.428931 3.350315 2.061191 35 H 4.400743 4.967872 6.900608 2.509860 5.192260 36 H 4.818390 3.950757 5.428140 3.122489 5.134168 37 H 3.891554 4.674695 7.063029 3.837436 5.915723 38 H 5.159501 4.537288 6.319387 0.973350 2.547299 39 H 6.419169 4.489493 4.494617 2.348395 3.908816 40 H 6.954903 2.580167 2.608440 5.832432 4.986922 41 H 8.326450 5.190380 2.590350 4.773606 5.422966 42 H 5.678597 2.971282 5.833984 4.872678 2.128557 43 H 2.451321 6.820005 11.090727 6.078783 6.631687 44 H 7.964957 5.999136 6.591416 4.682875 3.127576 45 H 4.423838 8.706771 12.639716 6.987874 8.074209 46 H 4.905134 7.435463 10.098979 3.924636 6.123521 47 H 6.774302 10.870476 14.500228 8.468464 9.803020 48 H 7.116546 9.901872 12.364729 6.203316 8.291582 6 7 8 9 10 6 N 0.000000 7 N 5.225899 0.000000 8 N 7.050993 2.253730 0.000000 9 N 7.614983 10.962757 13.054725 0.000000 10 C 3.213172 2.969882 4.411969 10.375865 0.000000 11 C 2.488390 4.469023 5.834462 10.047296 1.555552 12 C 3.592427 2.427822 3.601620 10.462497 1.547729 13 C 4.647828 3.293997 4.151043 11.798488 1.531824 14 C 2.992637 5.403308 6.895913 10.063462 2.546875 15 C 1.296411 4.946099 6.476987 8.869556 2.534520 16 C 5.515023 4.082998 4.243944 12.912453 2.561572 17 C 5.450012 3.618423 4.524766 12.160269 2.551367 18 C 1.380677 6.099522 7.854609 6.862604 4.405381 19 C 6.840358 4.973007 4.703128 14.202096 3.854631 20 C 6.787278 4.587328 4.959164 13.510405 3.842505 21 C 6.102802 2.198893 1.322927 12.521247 3.526169 22 C 2.315838 6.493836 7.949742 7.761668 4.760348 23 C 7.360941 5.157740 5.021873 14.446138 4.320736 24 C 2.460718 6.876636 8.793799 5.387719 5.527536 25 C 6.533304 1.321987 1.355549 12.115481 4.072711 26 C 3.739939 8.074384 9.904437 4.831552 6.815885 27 C 2.842283 6.701558 8.799512 4.832191 5.590254 28 C 4.878188 8.967318 10.886007 3.509129 7.922003 29 C 4.226581 7.749284 9.887827 3.508719 6.891387 30 C 5.071180 8.820956 10.877479 2.595980 7.953455 31 C 6.475104 9.980745 12.063040 1.158064 9.283685 32 H 3.328743 4.933567 5.913522 10.941452 2.140781 33 H 3.036814 2.721224 4.204791 9.492338 2.159785 34 H 3.998626 3.302576 3.914427 11.070355 2.200621 35 H 2.752487 5.337584 7.093717 9.273256 2.810079 36 H 4.032730 5.492455 6.786996 11.026139 2.769341 37 H 3.215013 6.409258 7.848667 10.085158 3.494375 38 H 3.798845 2.054864 4.152303 9.743732 1.936769 39 H 5.212537 3.575176 4.906130 11.446174 2.725265 40 H 7.583440 5.777033 5.185571 15.052855 4.715123 41 H 7.523145 5.201533 5.603328 13.908858 4.717988 42 H 6.402624 3.226334 2.155260 13.077145 3.916662 43 H 3.358764 7.324487 8.677509 7.724792 5.770805 44 H 7.266247 2.101917 2.151048 12.364515 4.910834 45 H 4.092570 8.464797 10.137001 5.635981 7.100523 46 H 2.470133 5.936707 8.096455 5.651318 4.807472 47 H 5.842890 9.924012 11.780584 3.489069 8.902935 48 H 4.861855 7.898175 10.099533 3.487736 7.226050 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521303 2.530106 0.000000 14 C 1.530760 3.902342 3.059503 0.000000 15 C 1.507560 2.889867 3.861831 2.489956 0.000000 16 C 3.167078 3.065028 1.393661 3.839880 4.494289 17 C 3.548901 3.660668 1.395495 3.583534 4.888895 18 C 3.671030 4.426107 5.880677 4.269956 2.216375 19 C 4.441247 4.372684 2.449622 4.853293 5.829670 20 C 4.723406 4.816124 2.436818 4.643003 6.145142 21 C 4.797931 2.527897 3.431151 6.002829 5.394407 22 C 3.914093 4.506876 6.162552 4.777027 2.434704 23 C 5.056937 5.074034 2.788912 5.161374 6.512913 24 C 4.940220 5.574027 7.020017 5.312566 3.585404 25 C 5.598244 3.473943 4.010386 6.516022 6.180356 26 C 6.159376 6.719194 8.317393 6.569550 4.720265 27 C 5.225672 5.826619 7.025389 5.365098 4.128029 28 C 7.354588 7.859003 9.422863 7.643887 5.971500 29 C 6.589077 7.108441 8.299675 6.632187 5.513669 30 C 7.537818 8.027589 9.414140 7.669813 6.301561 31 C 8.921738 9.365629 10.722741 8.981826 7.721681 32 H 1.094982 2.806164 2.643855 2.158785 2.117141 33 H 2.859318 1.092719 3.455255 4.190212 2.642777 34 H 2.721741 1.089870 2.897501 4.203613 3.034266 35 H 2.160695 4.172810 3.509370 1.090494 2.738307 36 H 2.170084 4.239825 2.690711 1.092343 3.443630 37 H 2.162210 4.697342 4.009980 1.092015 2.722314 38 H 3.227617 2.450268 2.685512 3.766786 3.750369 39 H 3.735678 3.917081 2.133653 3.578370 4.908648 40 H 5.159241 5.044455 3.426079 5.644719 6.480130 41 H 5.604442 5.735421 3.423563 5.339638 6.999262 42 H 4.942116 2.860750 3.752244 6.229731 5.529390 43 H 4.948824 5.364570 7.159272 5.825708 3.494257 44 H 6.457681 4.457044 4.797589 7.243214 7.037835 45 H 6.334160 6.888910 8.583809 6.863594 4.839091 46 H 4.581570 5.217897 6.174410 4.623651 3.728505 47 H 8.291672 8.766824 10.410591 8.612613 6.866393 48 H 7.060886 7.545772 8.551023 6.972824 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634798 6.767552 0.000000 19 C 1.383907 2.789598 7.992112 0.000000 20 C 2.756228 1.392130 8.107002 2.428115 0.000000 21 C 3.402574 4.184799 6.871137 4.129516 4.804562 22 C 6.652784 7.247258 1.368387 8.008451 8.521728 23 C 2.362364 2.386022 8.617323 1.386672 1.385383 24 C 7.911425 7.745866 1.475047 9.258605 9.117018 25 C 4.534751 4.152825 7.385275 5.131167 4.785177 26 C 9.126285 9.106652 2.508024 10.487721 10.473736 27 C 8.100036 7.516480 2.484482 9.396021 8.888709 28 C 10.322370 10.101138 3.778898 11.675183 11.479546 29 C 9.423572 8.688052 3.763899 10.701183 10.047546 30 C 10.454817 9.913660 4.266649 11.771460 11.286269 31 C 11.808828 11.139370 5.704548 13.110003 12.500580 32 H 2.766076 3.847381 4.314957 3.986242 4.812372 33 H 4.123166 4.470961 3.661070 5.449162 5.722541 34 H 2.941937 4.209906 4.682453 4.229706 5.209668 35 H 4.550395 3.773924 4.072065 5.566357 4.932675 36 H 3.379768 2.959423 5.335489 4.154819 3.803475 37 H 4.573596 4.590062 4.289772 5.531333 5.540838 38 H 3.962465 2.850671 4.918408 5.012238 4.164731 39 H 3.355144 1.083635 6.547185 3.873198 2.148269 40 H 2.153577 3.872235 8.656973 1.082684 3.413447 41 H 3.839270 2.167378 8.869545 3.400619 1.083205 42 H 3.336099 4.693393 7.096477 3.997958 5.204610 43 H 7.568414 8.282363 2.213758 8.915600 9.545279 44 H 5.408990 4.672075 8.125689 5.877842 5.187673 45 H 9.249622 9.498252 2.735427 10.614472 10.840272 46 H 7.331532 6.551535 2.673655 8.582550 7.912722 47 H 11.258294 11.134479 4.655109 12.620071 12.511592 48 H 9.762806 8.771984 4.633949 10.984692 10.096506 21 22 23 24 25 21 C 0.000000 22 C 6.838844 0.000000 23 C 4.756337 8.826571 0.000000 24 C 7.936055 2.536608 9.768552 0.000000 25 C 2.091641 7.702877 5.217574 8.164046 0.000000 26 C 9.019730 3.022338 11.072352 1.401398 9.329314 27 C 8.102318 3.766835 9.714417 1.400883 7.982321 28 C 10.096343 4.404155 12.175170 2.421991 10.203818 29 C 9.283328 4.948129 10.949256 2.422093 8.984024 30 C 10.214498 5.202877 12.118753 2.791739 10.046072 31 C 11.476981 6.616595 13.395756 4.229655 11.165213 32 H 4.769626 4.230356 4.839239 5.697245 5.924813 33 H 3.245572 3.817833 6.101947 4.694248 3.888758 34 H 2.642642 4.446268 5.187793 5.973880 4.134749 35 H 6.321444 4.870495 5.692931 4.864225 6.511030 36 H 5.984212 5.798385 4.301758 6.375695 6.461939 37 H 6.875007 4.677477 5.930365 5.330619 7.535826 38 H 3.770707 5.622538 5.056362 5.623920 3.250699 39 H 4.679857 7.217269 3.372181 7.354260 4.237018 40 H 4.581923 8.525258 2.163095 9.987360 5.830092 41 H 5.641142 9.388977 2.141594 9.781037 5.299077 42 H 1.081186 6.863303 4.882170 8.275433 3.152559 43 H 7.558718 1.079931 9.797272 2.941662 8.489012 44 H 3.136003 8.552040 5.751028 8.775898 1.080514 45 H 9.163932 2.726649 11.317433 2.162044 9.695397 46 H 7.457188 4.031384 8.803717 2.146765 7.220835 47 H 10.970613 5.067833 13.169759 3.406303 11.140412 48 H 9.612730 5.890394 11.101012 3.406752 9.088529 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722180 2.455584 2.455115 1.437916 32 H 6.805412 6.152851 8.075667 7.531876 8.391881 33 H 5.794026 4.974151 6.893788 6.218561 7.075193 34 H 7.004539 6.441890 8.237109 7.763244 8.570285 35 H 6.184694 4.663319 7.125231 5.846729 6.979232 36 H 7.651404 6.350087 8.709216 7.585727 8.679451 37 H 6.461316 5.534534 7.554992 6.775312 7.690615 38 H 6.962702 5.268653 7.825769 6.358774 7.562036 39 H 8.745050 6.945752 9.631607 8.025394 9.311084 40 H 11.158269 10.231472 12.394094 11.563471 12.578638 41 H 11.162312 9.422268 12.094393 10.502040 11.793500 42 H 9.289364 8.602977 10.445557 9.838649 10.693970 43 H 2.915833 4.304335 4.246508 5.302464 5.276733 44 H 9.947896 8.450191 10.721601 9.342978 10.443945 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801104 0.000000 33 H 8.400898 3.328644 0.000000 34 H 9.949024 2.561713 1.782501 0.000000 35 H 8.227807 3.061641 4.270770 4.700131 0.000000 36 H 9.964068 2.502120 4.748394 4.521410 1.777446 37 H 9.003207 2.487973 4.909426 4.831388 1.774742 38 H 8.742609 4.038741 2.568715 3.507327 3.451264 39 H 10.468077 4.301971 4.513867 4.670633 3.444747 40 H 13.943675 4.520848 6.127503 4.696105 6.452343 41 H 12.943674 5.786660 6.577086 6.217049 5.483972 42 H 12.003131 4.678355 3.636216 2.534516 6.707285 43 H 6.618763 5.166378 4.632643 5.208105 5.933097 44 H 11.475005 6.864968 4.778415 5.186552 7.124927 45 H 4.587305 6.825600 5.997924 7.008218 6.640111 46 H 4.600529 5.593200 4.471024 5.942254 3.822944 47 H 2.674482 8.950903 7.788194 9.076978 8.139948 48 H 2.673190 8.068382 6.704488 8.303238 6.075056 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964555 4.801586 0.000000 39 H 3.097243 4.633701 2.389003 0.000000 40 H 4.973664 6.199869 5.988081 4.955817 0.000000 41 H 4.461157 6.230701 4.723861 2.501633 4.297755 42 H 6.204728 6.991329 4.582077 5.345811 4.213144 43 H 6.842570 5.654551 6.600894 8.272226 9.366304 44 H 7.148840 8.296939 3.767685 4.597747 6.605442 45 H 7.951032 6.661097 7.482461 9.248816 11.197212 46 H 5.534196 4.945329 4.347702 5.923990 9.469621 47 H 9.689422 8.460492 8.859897 10.691160 13.301864 48 H 7.841314 7.199035 6.451537 8.004068 11.903521 41 42 43 44 45 41 H 0.000000 42 H 6.127375 0.000000 43 H 10.431394 7.514677 0.000000 44 H 5.501781 4.169017 9.341486 0.000000 45 H 11.600498 9.311850 2.266641 10.393285 0.000000 46 H 8.400459 8.025157 4.774357 7.657068 4.295509 47 H 13.147495 11.273045 4.702308 11.668705 2.461119 48 H 10.446388 10.258503 6.322363 9.333024 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894096 0.0617285 0.0598151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5903556044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3383 455. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000738 -0.000003146 -0.000001941 2 9 0.000000456 -0.000002398 -0.000000140 3 9 -0.000000330 0.000001294 0.000000702 4 8 -0.000000298 0.000001361 0.000000672 5 7 0.000000053 -0.000001407 0.000003049 6 7 0.000000299 -0.000000221 -0.000001534 7 7 -0.000000256 -0.000000015 0.000003663 8 7 0.000000252 -0.000001203 0.000005149 9 7 -0.000000457 0.000002798 -0.000001241 10 6 0.000000127 -0.000000065 0.000000370 11 6 0.000000058 -0.000000402 -0.000001545 12 6 0.000000294 -0.000001321 0.000001449 13 6 -0.000000278 0.000000352 0.000000447 14 6 -0.000000069 0.000000933 -0.000002786 15 6 0.000000365 -0.000001035 -0.000001724 16 6 0.000000126 -0.000000899 0.000000254 17 6 -0.000000474 0.000001950 0.000000668 18 6 0.000000171 -0.000001082 -0.000001669 19 6 0.000000152 -0.000000551 0.000000206 20 6 -0.000000575 0.000002242 0.000000820 21 6 0.000000191 -0.000001718 0.000003988 22 6 0.000000860 -0.000002793 -0.000001972 23 6 -0.000000201 0.000000939 0.000000724 24 6 0.000000104 -0.000000312 -0.000001702 25 6 -0.000000732 0.000000279 0.000005753 26 6 0.000000415 -0.000001133 -0.000002051 27 6 -0.000000281 0.000001312 -0.000001139 28 6 0.000000202 -0.000000336 -0.000001832 29 6 -0.000000496 0.000002069 -0.000000956 30 6 -0.000000103 0.000001299 -0.000001428 31 6 -0.000000356 0.000002061 -0.000001320 32 1 0.000000437 -0.000001420 -0.000001927 33 1 0.000000221 -0.000001408 0.000001640 34 1 0.000000443 -0.000002624 0.000001016 35 1 -0.000000255 0.000002038 -0.000002399 36 1 -0.000000135 0.000001472 -0.000002662 37 1 0.000000116 0.000000680 -0.000004018 38 1 -0.000000462 0.000001615 0.000001880 39 1 -0.000000613 0.000002879 0.000000867 40 1 0.000000365 -0.000001581 0.000000148 41 1 -0.000000819 0.000003472 0.000001042 42 1 0.000000414 -0.000003174 0.000003573 43 1 0.000000914 -0.000003718 -0.000002174 44 1 -0.000000556 0.000000959 0.000006255 45 1 0.000000648 -0.000002393 -0.000002500 46 1 -0.000000338 0.000001942 -0.000000758 47 1 0.000000348 -0.000000985 -0.000002308 48 1 -0.000000681 0.000003391 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000079 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 2.27D-12 DEPred=-1.68D-11 R=-1.35D-01 Trust test=-1.35D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.11962417D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84888 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92740 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11378 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90085 0.00000 0.00000 -0.00001 -0.00001 -2.90086 D6 -0.82198 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02896 0.00000 0.00000 0.00003 0.00003 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01979 0.00000 0.00000 0.00002 0.00002 -1.01976 D11 1.05768 0.00000 0.00000 0.00003 0.00003 1.05770 D12 3.12694 0.00000 0.00000 0.00003 0.00003 3.12696 D13 1.96665 0.00000 0.00000 0.00006 0.00006 1.96671 D14 -2.23907 0.00000 0.00000 0.00006 0.00006 -2.23901 D15 -0.16981 0.00000 0.00000 0.00006 0.00006 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01908 -0.00000 0.00000 -0.00003 -0.00003 -3.01911 D19 0.12978 -0.00000 0.00000 -0.00003 -0.00003 0.12974 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92974 0.00000 0.00000 0.00001 0.00001 -0.92972 D31 1.22380 0.00000 0.00000 0.00001 0.00001 1.22382 D32 -3.00990 -0.00000 0.00000 0.00001 0.00001 -3.00989 D33 -2.99583 0.00000 0.00000 0.00001 0.00001 -2.99581 D34 -0.84229 0.00000 0.00000 0.00001 0.00001 -0.84227 D35 1.20719 0.00000 0.00000 0.00001 0.00001 1.20720 D36 1.16421 0.00000 0.00000 0.00001 0.00001 1.16422 D37 -2.96544 0.00000 0.00000 0.00001 0.00001 -2.96542 D38 -0.91596 -0.00000 0.00000 0.00001 0.00001 -0.91595 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04300 0.00000 0.00000 0.00001 0.00001 -3.04299 D49 0.09973 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18181 0.00000 0.00000 0.00001 0.00001 1.18182 D51 -1.95865 0.00000 0.00000 0.00001 0.00001 -1.95864 D52 -0.93701 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20571 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08751 D57 -1.06344 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D59 1.02634 0.00000 0.00000 0.00000 0.00000 1.02634 D60 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05286 D62 -1.03936 0.00000 0.00000 0.00000 0.00000 -1.03936 D63 1.86187 -0.00000 0.00000 0.00001 0.00001 1.86187 D64 -1.28328 0.00000 0.00000 0.00001 0.00001 -1.28327 D65 -2.25647 0.00000 0.00000 0.00001 0.00001 -2.25646 D66 0.88157 0.00000 0.00000 0.00001 0.00001 0.88158 D67 -0.17302 0.00000 0.00000 0.00001 0.00001 -0.17302 D68 2.96501 0.00000 0.00000 0.00001 0.00001 2.96502 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 -0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 -0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 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 0.000032 0.000004 NO Predicted change in Energy=-4.067627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549735 2.613166 2 9 0 -3.555818 -0.925794 1.739876 3 9 0 -6.938341 -0.987090 -1.492587 4 8 0 -0.783351 0.307732 -1.220952 5 7 0 -2.204909 2.004744 0.785071 6 7 0 1.569477 -1.036497 0.238551 7 7 0 -1.995525 2.742866 -0.324583 8 7 0 -3.831082 3.466077 0.764909 9 7 0 8.697615 0.778740 -1.731863 10 6 0 -1.506807 -0.179093 -0.116104 11 6 0 -0.867420 -1.537305 0.291554 12 6 0 -1.388691 0.834273 1.047769 13 6 0 -2.976216 -0.397396 -0.489825 14 6 0 -0.783717 -2.490932 -0.902940 15 6 0 0.499036 -1.348815 0.899835 16 6 0 -3.934699 -0.765140 0.452706 17 6 0 -3.419984 -0.236707 -1.803086 18 6 0 2.669537 -0.932266 1.066362 19 6 0 -5.270005 -0.969438 0.152006 20 6 0 -4.751620 -0.432637 -2.158592 21 6 0 -3.307962 2.438367 1.413209 22 6 0 2.416827 -1.173137 2.389466 23 6 0 -5.651470 -0.795743 -1.169800 24 6 0 3.974369 -0.574136 0.479065 25 6 0 -2.994516 3.608093 -0.292209 26 6 0 5.158478 -0.666103 1.222936 27 6 0 4.034985 -0.132623 -0.849041 28 6 0 6.375840 -0.317004 0.660353 29 6 0 5.247870 0.217486 -1.423055 30 6 0 6.421642 0.126941 -0.666866 31 6 0 7.682361 0.487965 -1.256656 32 1 0 -1.519054 -1.968844 1.058452 33 1 0 -0.344521 1.144799 1.133325 34 1 0 -1.720182 0.407365 1.994173 35 1 0 -0.125938 -2.073281 -1.665877 36 1 0 -1.773966 -2.651231 -1.335286 37 1 0 -0.383401 -3.454969 -0.582198 38 1 0 -1.027230 1.242344 -1.341091 39 1 0 -2.694787 0.040897 -2.558923 40 1 0 -5.980317 -1.250659 0.919193 41 1 0 -5.092938 -0.308916 -3.179145 42 1 0 -3.676161 1.985226 2.323186 43 1 0 3.096207 -1.142871 3.228380 44 1 0 -3.115940 4.364889 -1.053804 45 1 0 5.135635 -1.024030 2.246404 46 1 0 3.118272 -0.065534 -1.422782 47 1 0 7.289912 -0.391383 1.238457 48 1 0 5.291622 0.561325 -2.450360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445799 0.000000 3 F 8.741561 4.679107 0.000000 4 O 4.530772 4.239653 6.295574 0.000000 5 N 4.975736 3.365213 6.045178 2.987442 0.000000 6 N 2.561234 5.341805 8.682296 3.077808 4.877892 7 N 5.885690 4.489495 6.301448 2.864039 1.349073 8 N 7.045462 4.507201 5.880650 4.817412 2.186399 9 N 9.345099 12.849320 15.737171 9.506397 11.256246 10 C 3.802514 2.863681 5.661195 1.407507 2.463454 11 C 2.834360 3.114332 6.351534 2.387237 3.818186 12 C 3.569919 2.876333 6.369411 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416694 2.826756 14 C 3.953130 4.137473 6.363068 2.816674 5.008021 15 C 1.744473 4.162506 7.821068 2.981006 4.309391 16 C 5.225815 1.351358 3.585428 3.726014 3.282514 17 C 6.219881 3.611907 3.610861 2.754475 3.633052 18 C 2.534955 6.261686 9.942965 4.323406 5.697840 19 C 6.537333 2.337022 2.342722 4.862740 4.317562 20 C 7.374199 4.107457 2.352176 4.144209 4.592572 21 C 5.820725 3.389059 5.775557 4.225171 1.341384 22 C 1.715218 6.012955 10.130356 5.046704 5.833820 23 C 7.481098 3.588159 1.340464 4.991879 4.852116 24 C 3.980968 7.643103 11.097080 5.128708 6.702816 25 C 7.009237 5.000056 6.173360 4.079730 2.086802 26 C 4.698244 8.733477 12.402021 6.498174 7.845038 27 C 4.972982 8.059274 11.025342 4.852689 6.795215 28 C 6.073533 10.008687 13.503762 7.428568 8.890181 29 C 6.290370 9.424232 12.245799 6.035281 7.975841 30 C 6.755829 10.317479 13.431755 7.228529 8.947159 31 C 8.189494 11.716423 14.696815 8.467705 10.209181 32 H 2.789259 2.387614 6.069622 3.304503 4.041601 33 H 3.266047 3.868809 7.410724 2.536902 2.078901 34 H 3.218256 2.282880 6.428934 3.350314 2.061190 35 H 4.400739 4.967892 6.900629 2.509855 5.192259 36 H 4.818388 3.950791 5.428156 3.122475 5.134173 37 H 3.891551 4.674718 7.063036 3.837432 5.915724 38 H 5.159518 4.537283 6.319380 0.973350 2.547302 39 H 6.419166 4.489492 4.494618 2.348394 3.908833 40 H 6.954885 2.580166 2.608440 5.832432 4.986917 41 H 8.326442 5.190380 2.590350 4.773607 5.422983 42 H 5.678566 2.971325 5.834090 4.872704 2.128558 43 H 2.451322 6.819985 11.090715 6.078797 6.631672 44 H 7.964961 5.999122 6.591432 4.682888 3.127575 45 H 4.423837 8.706754 12.639712 6.987885 8.074191 46 H 4.905134 7.435451 10.098991 3.924631 6.123474 47 H 6.774302 10.870459 14.500230 8.468472 9.802990 48 H 7.116545 9.901858 12.364745 6.203309 8.291529 6 7 8 9 10 6 N 0.000000 7 N 5.225892 0.000000 8 N 7.050977 2.253730 0.000000 9 N 7.614983 10.962731 13.054651 0.000000 10 C 3.213168 2.969874 4.411995 10.375854 0.000000 11 C 2.488390 4.469016 5.834483 10.047297 1.555552 12 C 3.592405 2.427822 3.601622 10.462456 1.547728 13 C 4.647829 3.293980 4.151094 11.798486 1.531824 14 C 2.992642 5.403297 6.895950 10.063474 2.546876 15 C 1.296412 4.946098 6.476984 8.869556 2.534520 16 C 5.515021 4.082974 4.243985 12.912446 2.561572 17 C 5.450016 3.618413 4.524844 12.160280 2.551367 18 C 1.380676 6.099519 7.854575 6.862604 4.405377 19 C 6.840358 4.972983 4.703184 14.202094 3.854631 20 C 6.787283 4.587316 4.959256 13.510420 3.842506 21 C 6.102780 2.198893 1.322927 12.521171 3.526195 22 C 2.315838 6.493842 7.949708 7.761667 4.760347 23 C 7.360944 5.157721 5.021954 14.446146 4.320736 24 C 2.460717 6.876626 8.793753 5.387720 5.527529 25 C 6.533296 1.321987 1.355548 12.115435 4.072722 26 C 3.739937 8.074381 9.904387 4.831552 6.815881 27 C 2.842283 6.701533 8.799460 4.832191 5.590243 28 C 4.878187 8.967310 10.885949 3.509130 7.921997 29 C 4.226581 7.749255 9.887766 3.508718 6.891376 30 C 5.071181 8.820937 10.877416 2.595980 7.953446 31 C 6.475104 9.980722 12.062970 1.158064 9.283676 32 H 3.328744 4.933561 5.913545 10.941454 2.140781 33 H 3.036785 2.721236 4.204780 9.492288 2.159785 34 H 3.998600 3.302575 3.914424 11.070309 2.200620 35 H 2.752489 5.337574 7.093751 9.273266 2.810080 36 H 4.032734 5.492439 6.787047 11.026150 2.769341 37 H 3.215022 6.409249 7.848700 10.085181 3.494375 38 H 3.798852 2.054860 4.152326 9.743728 1.936768 39 H 5.212542 3.575176 4.906209 11.446190 2.725263 40 H 7.583438 5.777005 5.185617 15.052849 4.715123 41 H 7.523151 5.201526 5.603429 13.908881 4.717988 42 H 6.402596 3.226334 2.155260 13.077054 3.916695 43 H 3.358764 7.324495 8.677467 7.724789 5.770804 44 H 7.266244 2.101917 2.151048 12.364478 4.910841 45 H 4.092567 8.464805 10.136958 5.635981 7.100521 46 H 2.470135 5.936672 8.096407 5.651318 4.807460 47 H 5.842890 9.924009 11.780525 3.489070 8.902931 48 H 4.861856 7.898136 10.099469 3.487735 7.226037 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530761 3.902340 3.059512 0.000000 15 C 1.507560 2.889857 3.861830 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839899 4.494286 17 C 3.548895 3.660674 1.395495 3.583532 4.888894 18 C 3.671031 4.426084 5.880675 4.269960 2.216375 19 C 4.441250 4.372684 2.449622 4.853312 5.829666 20 C 4.723401 4.816130 2.436818 4.643005 6.145140 21 C 4.797950 2.527898 3.431202 6.002862 5.394399 22 C 3.914094 4.506862 6.162548 4.777028 2.434704 23 C 5.056936 5.074038 2.788912 5.161385 6.512910 24 C 4.940221 5.573998 7.020016 5.312573 3.585403 25 C 5.598253 3.473945 4.010403 6.516037 6.180357 26 C 6.159376 6.719169 8.317391 6.569553 4.720264 27 C 5.225674 5.826580 7.025388 5.365111 4.128030 28 C 7.354588 7.858973 9.422862 7.643893 5.971500 29 C 6.589079 7.108399 8.299674 6.632201 5.513669 30 C 7.537819 8.027552 9.414139 7.669823 6.301561 31 C 8.921739 9.365590 10.722740 8.981838 7.721682 32 H 1.094982 2.806168 2.643848 2.158786 2.117141 33 H 2.859315 1.092719 3.455257 4.190204 2.642767 34 H 2.721737 1.089870 2.897500 4.203612 3.034250 35 H 2.160695 4.172804 3.509384 1.090494 2.738306 36 H 2.170084 4.239827 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722315 38 H 3.227618 2.450271 2.685507 3.766779 3.750379 39 H 3.735668 3.917086 2.133652 3.578356 4.908647 40 H 5.159245 5.044454 3.426079 5.644741 6.480126 41 H 5.604436 5.735428 3.423563 5.339635 6.999260 42 H 4.942143 2.860752 3.752312 6.229777 5.529379 43 H 4.948824 5.364557 7.159267 5.825709 3.494257 44 H 6.457688 4.457045 4.797599 7.243226 7.037839 45 H 6.334158 6.888892 8.583807 6.863592 4.839089 46 H 4.581572 5.217853 6.174409 4.623669 3.728506 47 H 8.291672 8.766798 10.410590 8.612617 6.866392 48 H 7.060888 7.545726 8.551022 6.972842 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634790 6.767556 0.000000 19 C 1.383907 2.789598 7.992106 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402620 4.184869 6.871097 4.129574 4.804641 22 C 6.652772 7.247258 1.368387 8.008439 8.521725 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911418 7.745872 1.475047 9.258600 9.117024 25 C 4.534756 4.152862 7.385261 5.131176 4.785217 26 C 9.126277 9.106657 2.508024 10.487714 10.473742 27 C 8.100030 7.516489 2.484482 9.396020 8.888721 28 C 10.322362 10.101146 3.778898 11.675178 11.479555 29 C 9.423567 8.688062 3.763899 10.701182 10.047561 30 C 10.454810 9.913670 4.266649 11.771457 11.286282 31 C 11.808821 11.139381 5.704548 13.110001 12.500594 32 H 2.766075 3.847367 4.314957 3.986237 4.812358 33 H 4.123165 4.470967 3.661042 5.449163 5.722547 34 H 2.941934 4.209909 4.682422 4.229705 5.209671 35 H 4.550416 3.773934 4.072066 5.566381 4.932688 36 H 3.379796 2.959415 5.335492 4.154846 3.803474 37 H 4.573612 4.590057 4.289780 5.531349 5.540835 38 H 3.962458 2.850668 4.918419 5.012231 4.164726 39 H 3.355144 1.083636 6.547191 3.873198 2.148269 40 H 2.153577 3.872235 8.656963 1.082684 3.413447 41 H 3.839271 2.167378 8.869551 3.400619 1.083205 42 H 3.336173 4.693478 7.096425 3.998050 5.204710 43 H 7.568400 8.282363 2.213757 8.915585 9.545275 44 H 5.408987 4.672104 8.125682 5.877842 5.187703 45 H 9.249613 9.498256 2.735426 10.614463 10.840274 46 H 7.331528 6.551544 2.673655 8.582552 7.912735 47 H 11.258286 11.134487 4.655109 12.620065 12.511600 48 H 9.762802 8.771995 4.633949 10.984694 10.096523 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756410 8.826563 0.000000 24 C 7.936003 2.536607 9.768554 0.000000 25 C 2.091640 7.702868 5.217600 8.164022 0.000000 26 C 9.019675 3.022338 11.072351 1.401398 9.329294 27 C 8.102261 3.766833 9.714423 1.400883 7.982287 28 C 10.096281 4.404155 12.175173 2.421992 10.203790 29 C 9.283263 4.948127 10.949264 2.422092 8.983983 30 C 10.214431 5.202875 12.118759 2.791740 10.046035 31 C 11.476909 6.616593 13.395764 4.229655 11.165171 32 H 4.769649 4.230355 4.839229 5.697245 5.924821 33 H 3.245557 3.817821 6.101950 4.694210 3.888758 34 H 2.642638 4.446244 5.187795 5.973843 4.134747 35 H 6.321473 4.870494 5.692952 4.864229 6.511046 36 H 5.984261 5.798386 4.301773 6.375700 6.461957 37 H 6.875036 4.677480 5.930372 5.330632 7.535839 38 H 3.770726 5.622555 5.056356 5.623927 3.250713 39 H 4.679923 7.217273 3.372181 7.354269 4.237065 40 H 4.581970 8.525241 2.163095 9.987351 5.830093 41 H 5.641225 9.388976 2.141594 9.781048 5.299126 42 H 1.081186 6.863246 4.882273 8.275368 3.152559 43 H 7.558670 1.079931 9.797262 2.941660 8.489000 44 H 3.136003 8.552038 5.751043 8.775884 1.080514 45 H 9.163882 2.726649 11.317429 2.162043 9.695384 46 H 7.457135 4.031383 8.803725 2.146765 7.220797 47 H 10.970550 5.067832 13.169760 3.406303 11.140386 48 H 9.612664 5.890392 11.101023 3.406751 9.088481 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805412 6.152852 8.075668 7.531878 8.391883 33 H 5.793996 4.974098 6.893752 6.218507 7.075146 34 H 7.004506 6.441847 8.237072 7.763198 8.570243 35 H 6.184694 4.663331 7.125234 5.846742 6.979241 36 H 7.651406 6.350097 8.709221 7.585739 8.679460 37 H 6.461324 5.534557 7.555005 6.775337 7.690635 38 H 6.962714 5.268650 7.825777 6.358769 7.562037 39 H 8.745060 6.945764 9.631620 8.025409 9.311099 40 H 11.158258 10.231468 12.394084 11.563467 12.578631 41 H 11.162322 9.422285 12.094407 10.502061 11.793519 42 H 9.289291 8.602911 10.445477 9.838575 10.693889 43 H 2.915832 4.304332 4.246506 5.302460 5.276730 44 H 9.947885 8.450164 10.721583 9.342945 10.443917 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400849 3.328650 0.000000 34 H 9.948979 2.561717 1.782501 0.000000 35 H 8.227817 3.061641 4.270755 4.700125 0.000000 36 H 9.964078 2.502122 4.748389 4.521415 1.777446 37 H 9.003229 2.487973 4.909419 4.831386 1.774742 38 H 8.742608 4.038741 2.568724 3.507329 3.451258 39 H 10.468092 4.301955 4.513873 4.670636 3.444745 40 H 13.943669 4.520846 6.127501 4.696103 6.452368 41 H 12.943695 5.786643 6.577093 6.217054 5.483982 42 H 12.003044 4.678390 3.636194 2.534512 6.707323 43 H 6.618760 5.166377 4.632634 5.208080 5.933096 44 H 11.474972 6.864973 4.778418 5.186550 7.124941 45 H 4.587305 6.825598 5.997906 7.008190 6.640106 46 H 4.600528 5.593202 4.470965 5.942209 3.822962 47 H 2.674482 8.950904 7.788163 9.076943 8.139948 48 H 2.673190 8.068385 6.704427 8.303190 6.075073 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964540 4.801582 0.000000 39 H 3.097217 4.633684 2.389003 0.000000 40 H 4.973697 6.199889 5.988073 4.955817 0.000000 41 H 4.461147 6.230693 4.723858 2.501635 4.297755 42 H 6.204796 6.991370 4.582099 5.345886 4.213228 43 H 6.842571 5.654553 6.600913 8.272230 9.366283 44 H 7.148851 8.296950 3.767696 4.597789 6.605434 45 H 7.951030 6.661096 7.482478 9.248824 11.197198 46 H 5.534210 4.945358 4.347690 5.924002 9.469620 47 H 9.689425 8.460501 8.859909 10.691173 13.301852 48 H 7.841329 7.199065 6.451523 8.004084 11.903520 41 42 43 44 45 41 H 0.000000 42 H 6.127479 0.000000 43 H 10.431393 7.514608 0.000000 44 H 5.501823 4.169017 9.341482 0.000000 45 H 11.600504 9.311781 2.266642 10.393282 0.000000 46 H 8.400478 8.025099 4.774354 7.657036 4.295509 47 H 13.147509 11.272962 4.702307 11.668691 2.461120 48 H 10.446413 10.258429 6.322359 9.332983 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5898136007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2784 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2631 2174. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000984 -0.000003238 -0.000001947 2 9 0.000000613 -0.000002407 -0.000000058 3 9 -0.000000307 0.000001276 0.000000728 4 8 -0.000000407 0.000001406 0.000000702 5 7 0.000000168 -0.000001125 0.000003423 6 7 -0.000000103 -0.000000188 -0.000001707 7 7 -0.000000283 0.000000421 0.000004152 8 7 -0.000000122 -0.000001291 0.000005508 9 7 -0.000000650 0.000002690 -0.000001141 10 6 -0.000000187 0.000000094 0.000000193 11 6 0.000000308 -0.000000541 -0.000001593 12 6 0.000000071 -0.000001536 0.000001475 13 6 0.000000114 0.000000362 0.000000426 14 6 -0.000000020 0.000001150 -0.000002663 15 6 0.000000415 -0.000001061 -0.000001691 16 6 0.000000138 -0.000000843 0.000000080 17 6 -0.000000407 0.000001881 0.000000745 18 6 0.000000372 -0.000001246 -0.000001777 19 6 0.000000125 -0.000000629 0.000000382 20 6 -0.000000500 0.000002264 0.000000817 21 6 0.000000013 -0.000002012 0.000003797 22 6 0.000000515 -0.000002690 -0.000001844 23 6 -0.000000301 0.000001001 0.000000571 24 6 0.000000290 -0.000000289 -0.000001611 25 6 -0.000000342 0.000000028 0.000004977 26 6 0.000000373 -0.000001133 -0.000002020 27 6 -0.000000168 0.000001314 -0.000001101 28 6 0.000000189 -0.000000402 -0.000001936 29 6 -0.000000437 0.000002180 -0.000001153 30 6 -0.000000385 0.000001211 -0.000001295 31 6 -0.000000038 0.000002215 -0.000001471 32 1 0.000000408 -0.000001450 -0.000001882 33 1 0.000000226 -0.000001447 0.000001533 34 1 0.000000546 -0.000002525 0.000001080 35 1 -0.000000314 0.000001959 -0.000002383 36 1 -0.000000164 0.000001485 -0.000002675 37 1 0.000000096 0.000000636 -0.000004012 38 1 -0.000000438 0.000001487 0.000001905 39 1 -0.000000733 0.000002918 0.000000839 40 1 0.000000300 -0.000001596 0.000000115 41 1 -0.000000800 0.000003482 0.000001053 42 1 0.000000571 -0.000003102 0.000003412 43 1 0.000000910 -0.000003749 -0.000002037 44 1 -0.000000617 0.000001069 0.000006246 45 1 0.000000677 -0.000002355 -0.000002501 46 1 -0.000000396 0.000001950 -0.000000818 47 1 0.000000361 -0.000000973 -0.000002260 48 1 -0.000000668 0.000003351 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000053 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= -3.73D-11 DEPred=-4.07D-11 R= 9.17D-01 Trust test= 9.17D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.59631216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981792D-03 Quartic linear search produced a step of -0.19253. Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84888 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 -0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 0.00000 2.11378 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 -0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 -0.00000 0.00000 -0.82199 D7 1.29999 0.00000 0.00000 -0.00000 0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 -0.00000 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 -0.00001 0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 -0.00000 0.00000 -0.00000 3.12696 D13 1.96671 -0.00000 -0.00001 -0.00000 -0.00001 1.96670 D14 -2.23901 -0.00000 -0.00001 -0.00000 -0.00001 -2.23902 D15 -0.16975 -0.00000 -0.00001 -0.00000 -0.00001 -0.16976 D16 -0.01977 0.00000 -0.00000 0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00001 0.00000 0.00001 -3.01910 D19 0.12974 0.00000 0.00001 0.00000 0.00001 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 -0.00000 0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 -0.00000 0.00000 -0.00000 1.22382 D32 -3.00989 0.00000 -0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 0.00000 -0.00000 -0.84228 D35 1.20720 -0.00000 -0.00000 0.00000 -0.00000 1.20720 D36 1.16422 -0.00000 -0.00000 0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 -0.00000 0.00000 -0.00000 -2.96543 D38 -0.91595 0.00000 -0.00000 0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 -0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 -0.00000 0.00000 0.00000 0.00000 -2.90139 D42 -2.94504 0.00000 -0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 -0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 0.00000 -0.00000 0.09974 D50 1.18182 0.00000 -0.00000 0.00000 -0.00000 1.18182 D51 -1.95864 0.00000 -0.00000 0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 -0.00000 2.20572 D54 1.10590 0.00000 -0.00000 0.00000 0.00000 1.10590 D55 -0.99529 0.00000 -0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 0.00000 -0.00000 0.00000 0.00000 -3.08751 D57 -1.06343 -0.00000 -0.00000 0.00000 0.00000 -1.06343 D58 3.11856 -0.00000 -0.00000 0.00000 0.00000 3.11856 D59 1.02634 -0.00000 -0.00000 0.00000 0.00000 1.02634 D60 -3.12913 -0.00000 -0.00000 0.00000 0.00000 -3.12913 D61 1.05286 -0.00000 -0.00000 0.00000 0.00000 1.05286 D62 -1.03936 0.00000 -0.00000 0.00000 0.00000 -1.03936 D63 1.86187 0.00000 -0.00000 0.00000 0.00000 1.86187 D64 -1.28327 0.00000 -0.00000 0.00000 0.00000 -1.28327 D65 -2.25646 0.00000 -0.00000 0.00000 0.00000 -2.25646 D66 0.88158 -0.00000 -0.00000 0.00000 0.00000 0.88158 D67 -0.17302 -0.00000 -0.00000 0.00000 0.00000 -0.17301 D68 2.96502 -0.00000 -0.00000 0.00000 0.00000 2.96502 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 -0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95748 -0.00000 -0.00000 -0.00000 -0.00000 -2.95748 D90 0.18417 -0.00000 -0.00000 -0.00000 -0.00000 0.18417 D91 0.19220 -0.00000 -0.00000 -0.00000 -0.00000 0.19220 D92 -2.94933 -0.00000 -0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.980010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758485 -1.549739 2.613166 2 9 0 -3.555815 -0.925793 1.739877 3 9 0 -6.938341 -0.987085 -1.492585 4 8 0 -0.783350 0.307734 -1.220950 5 7 0 -2.204910 2.004745 0.785074 6 7 0 1.569478 -1.036497 0.238551 7 7 0 -1.995524 2.742869 -0.324579 8 7 0 -3.831096 3.466064 0.764900 9 7 0 8.697617 0.778738 -1.731863 10 6 0 -1.506806 -0.179090 -0.116102 11 6 0 -0.867419 -1.537304 0.291555 12 6 0 -1.388690 0.834276 1.047771 13 6 0 -2.976214 -0.397393 -0.489824 14 6 0 -0.783717 -2.490930 -0.902940 15 6 0 0.499037 -1.348815 0.899835 16 6 0 -3.934697 -0.765138 0.452707 17 6 0 -3.419983 -0.236703 -1.803084 18 6 0 2.669539 -0.932268 1.066362 19 6 0 -5.270003 -0.969435 0.152008 20 6 0 -4.751619 -0.432632 -2.158590 21 6 0 -3.307972 2.438358 1.413203 22 6 0 2.416828 -1.173139 2.389465 23 6 0 -5.651469 -0.795739 -1.169798 24 6 0 3.974371 -0.574137 0.479064 25 6 0 -2.994523 3.608087 -0.292213 26 6 0 5.158479 -0.666101 1.222936 27 6 0 4.034987 -0.132627 -0.849043 28 6 0 6.375841 -0.317003 0.660354 29 6 0 5.247872 0.217482 -1.423057 30 6 0 6.421644 0.126939 -0.666866 31 6 0 7.682362 0.487964 -1.256656 32 1 0 -1.519054 -1.968843 1.058453 33 1 0 -0.344521 1.144803 1.133326 34 1 0 -1.720179 0.407367 1.994175 35 1 0 -0.125937 -2.073279 -1.665876 36 1 0 -1.773967 -2.651227 -1.335286 37 1 0 -0.383403 -3.454968 -0.582198 38 1 0 -1.027228 1.242347 -1.341088 39 1 0 -2.694786 0.040902 -2.558922 40 1 0 -5.980316 -1.250657 0.919194 41 1 0 -5.092938 -0.308909 -3.179143 42 1 0 -3.676173 1.985214 2.323177 43 1 0 3.096208 -1.142875 3.228380 44 1 0 -3.115948 4.364883 -1.053808 45 1 0 5.135636 -1.024026 2.246405 46 1 0 3.118274 -0.065541 -1.422785 47 1 0 7.289913 -0.391379 1.238458 48 1 0 5.291624 0.561318 -2.450363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445799 0.000000 3 F 8.741561 4.679107 0.000000 4 O 4.530773 4.239652 6.295574 0.000000 5 N 4.975740 3.365211 6.045174 2.987442 0.000000 6 N 2.561234 5.341804 8.682295 3.077808 4.877894 7 N 5.885694 4.489495 6.301446 2.864040 1.349073 8 N 7.045468 4.507191 5.880624 4.817406 2.186399 9 N 9.345100 12.849319 15.737171 9.506398 11.256250 10 C 3.802516 2.863679 5.661195 1.407507 2.463453 11 C 2.834360 3.114331 6.351534 2.387237 3.818187 12 C 3.569922 2.876332 6.369410 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826754 14 C 3.953129 4.137471 6.363067 2.816674 5.008021 15 C 1.744473 4.162505 7.821068 2.981007 4.309393 16 C 5.225815 1.351358 3.585428 3.726013 3.282511 17 C 6.219882 3.611907 3.610861 2.754474 3.633050 18 C 2.534955 6.261685 9.942965 4.323406 5.697843 19 C 6.537333 2.337022 2.342722 4.862739 4.317559 20 C 7.374200 4.107457 2.352176 4.144209 4.592568 21 C 5.820730 3.389049 5.775538 4.225167 1.341384 22 C 1.715217 6.012954 10.130356 5.046704 5.833823 23 C 7.481099 3.588159 1.340464 4.991879 4.852113 24 C 3.980968 7.643102 11.097080 5.128708 6.702819 25 C 7.009242 5.000050 6.173345 4.079727 2.086802 26 C 4.698244 8.733476 12.402021 6.498174 7.845040 27 C 4.972982 8.059274 11.025342 4.852690 6.795220 28 C 6.073533 10.008686 13.503762 7.428567 8.890183 29 C 6.290370 9.424231 12.245799 6.035282 7.975846 30 C 6.755829 10.317478 13.431755 7.228529 8.947163 31 C 8.189495 11.716422 14.696815 8.467706 10.209184 32 H 2.789259 2.387612 6.069622 3.304503 4.041601 33 H 3.266053 3.868809 7.410723 2.536901 2.078901 34 H 3.218259 2.282880 6.428935 3.350314 2.061191 35 H 4.400738 4.967891 6.900630 2.509856 5.192260 36 H 4.818388 3.950789 5.428155 3.122474 5.134170 37 H 3.891550 4.674715 7.063035 3.837433 5.915723 38 H 5.159519 4.537282 6.319380 0.973350 2.547302 39 H 6.419168 4.489492 4.494617 2.348395 3.908831 40 H 6.954885 2.580167 2.608440 5.832431 4.986914 41 H 8.326443 5.190380 2.590350 4.773607 5.422980 42 H 5.678572 2.971310 5.834067 4.872699 2.128557 43 H 2.451321 6.819984 11.090715 6.078797 6.631675 44 H 7.964966 5.999117 6.591416 4.682884 3.127575 45 H 4.423837 8.706753 12.639712 6.987884 8.074191 46 H 4.905134 7.435451 10.098991 3.924633 6.123481 47 H 6.774302 10.870457 14.500230 8.468472 9.802991 48 H 7.116546 9.901858 12.364745 6.203311 8.291535 6 7 8 9 10 6 N 0.000000 7 N 5.225894 0.000000 8 N 7.050979 2.253730 0.000000 9 N 7.614984 10.962734 13.054662 0.000000 10 C 3.213168 2.969874 4.411988 10.375855 0.000000 11 C 2.488390 4.469017 5.834477 10.047297 1.555552 12 C 3.592406 2.427822 3.601621 10.462458 1.547728 13 C 4.647828 3.293980 4.151079 11.798487 1.531824 14 C 2.992642 5.403298 6.895940 10.063475 2.546875 15 C 1.296412 4.946100 6.476984 8.869556 2.534520 16 C 5.515020 4.082974 4.243969 12.912446 2.561572 17 C 5.450016 3.618413 4.524825 12.160281 2.551367 18 C 1.380677 6.099521 7.854582 6.862604 4.405378 19 C 6.840358 4.972982 4.703164 14.202095 3.854631 20 C 6.787283 4.587315 4.959232 13.510420 3.842506 21 C 6.102782 2.198893 1.322927 12.521180 3.526189 22 C 2.315838 6.493844 7.949716 7.761667 4.760348 23 C 7.360943 5.157720 5.021930 14.446147 4.320736 24 C 2.460718 6.876628 8.793761 5.387720 5.527530 25 C 6.533298 1.321987 1.355548 12.115443 4.072718 26 C 3.739938 8.074382 9.904395 4.831552 6.815881 27 C 2.842283 6.701538 8.799469 4.832192 5.590244 28 C 4.878188 8.967311 10.885958 3.509130 7.921997 29 C 4.226581 7.749260 9.887775 3.508719 6.891377 30 C 5.071181 8.820939 10.877425 2.595980 7.953447 31 C 6.475105 9.980724 12.062980 1.158064 9.283676 32 H 3.328744 4.933562 5.913538 10.941454 2.140781 33 H 3.036788 2.721234 4.204783 9.492289 2.159785 34 H 3.998600 3.302575 3.914424 11.070309 2.200620 35 H 2.752489 5.337576 7.093744 9.273266 2.810080 36 H 4.032733 5.492439 6.787032 11.026151 2.769340 37 H 3.215023 6.409250 7.848691 10.085183 3.494375 38 H 3.798852 2.054861 4.152322 9.743729 1.936768 39 H 5.212542 3.575176 4.906192 11.446191 2.725264 40 H 7.583438 5.777005 5.185597 15.052849 4.715123 41 H 7.523151 5.201524 5.603404 13.908882 4.717988 42 H 6.402597 3.226334 2.155260 13.077064 3.916688 43 H 3.358764 7.324497 8.677476 7.724790 5.770804 44 H 7.266245 2.101917 2.151048 12.364486 4.910837 45 H 4.092568 8.464804 10.136964 5.635981 7.100521 46 H 2.470134 5.936679 8.096416 5.651318 4.807461 47 H 5.842890 9.924008 11.780533 3.489070 8.902930 48 H 4.861856 7.898142 10.099479 3.487736 7.226038 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059511 0.000000 15 C 1.507560 2.889858 3.861830 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839898 4.494286 17 C 3.548895 3.660673 1.395495 3.583532 4.888894 18 C 3.671031 4.426086 5.880675 4.269959 2.216375 19 C 4.441249 4.372683 2.449622 4.853311 5.829666 20 C 4.723401 4.816129 2.436818 4.643005 6.145140 21 C 4.797945 2.527897 3.431189 6.002854 5.394399 22 C 3.914093 4.506864 6.162548 4.777028 2.434704 23 C 5.056936 5.074037 2.788912 5.161385 6.512910 24 C 4.940221 5.573999 7.020015 5.312573 3.585403 25 C 5.598250 3.473944 4.010394 6.516031 6.180358 26 C 6.159376 6.719169 8.317391 6.569554 4.720264 27 C 5.225674 5.826583 7.025388 5.365110 4.128030 28 C 7.354588 7.858974 9.422861 7.643894 5.971500 29 C 6.589078 7.108402 8.299674 6.632200 5.513669 30 C 7.537819 8.027553 9.414139 7.669823 6.301561 31 C 8.921739 9.365591 10.722740 8.981838 7.721682 32 H 1.094982 2.806169 2.643848 2.158786 2.117141 33 H 2.859317 1.092719 3.455256 4.190205 2.642771 34 H 2.721738 1.089870 2.897502 4.203613 3.034250 35 H 2.160695 4.172805 3.509384 1.090494 2.738306 36 H 2.170084 4.239826 2.690719 1.092343 3.443630 37 H 2.162210 4.697341 4.009983 1.092015 2.722316 38 H 3.227618 2.450270 2.685507 3.766780 3.750379 39 H 3.735669 3.917086 2.133652 3.578357 4.908648 40 H 5.159245 5.044453 3.426079 5.644740 6.480125 41 H 5.604436 5.735427 3.423563 5.339635 6.999261 42 H 4.942136 2.860751 3.752297 6.229767 5.529378 43 H 4.948824 5.364559 7.159267 5.825708 3.494257 44 H 6.457684 4.457044 4.797591 7.243220 7.037840 45 H 6.334159 6.888892 8.583807 6.863594 4.839090 46 H 4.581572 5.217858 6.174410 4.623666 3.728506 47 H 8.291673 8.766797 10.410589 8.612619 6.866392 48 H 7.060888 7.545730 8.551023 6.972840 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634790 6.767556 0.000000 19 C 1.383907 2.789598 7.992105 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402606 4.184854 6.871103 4.129556 4.804623 22 C 6.652772 7.247258 1.368387 8.008439 8.521725 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911418 7.745872 1.475047 9.258600 9.117024 25 C 4.534747 4.152850 7.385266 5.131165 4.785202 26 C 9.126276 9.106657 2.508024 10.487714 10.473742 27 C 8.100030 7.516489 2.484482 9.396020 8.888721 28 C 10.322361 10.101146 3.778898 11.675178 11.479555 29 C 9.423567 8.688062 3.763899 10.701182 10.047561 30 C 10.454810 9.913670 4.266649 11.771457 11.286282 31 C 11.808821 11.139381 5.704549 13.110001 12.500595 32 H 2.766075 3.847368 4.314957 3.986236 4.812358 33 H 4.123164 4.470965 3.661046 5.449162 5.722545 34 H 2.941935 4.209910 4.682422 4.229706 5.209672 35 H 4.550416 3.773934 4.072066 5.566380 4.932689 36 H 3.379794 2.959414 5.335492 4.154845 3.803473 37 H 4.573610 4.590056 4.289781 5.531347 5.540834 38 H 3.962458 2.850668 4.918420 5.012231 4.164727 39 H 3.355144 1.083636 6.547192 3.873198 2.148269 40 H 2.153577 3.872235 8.656963 1.082684 3.413447 41 H 3.839271 2.167378 8.869551 3.400619 1.083205 42 H 3.336155 4.693461 7.096431 3.998027 5.204690 43 H 7.568400 8.282363 2.213758 8.915584 9.545275 44 H 5.408979 4.672092 8.125687 5.877831 5.187688 45 H 9.249612 9.498256 2.735426 10.614462 10.840274 46 H 7.331529 6.551545 2.673655 8.582552 7.912736 47 H 11.258285 11.134486 4.655109 12.620064 12.511600 48 H 9.762802 8.771996 4.633949 10.984694 10.096524 21 22 23 24 25 21 C 0.000000 22 C 6.838811 0.000000 23 C 4.756391 8.826562 0.000000 24 C 7.936010 2.536607 9.768554 0.000000 25 C 2.091640 7.702873 5.217586 8.164028 0.000000 26 C 9.019682 3.022338 11.072351 1.401398 9.329299 27 C 8.102269 3.766834 9.714423 1.400883 7.982294 28 C 10.096288 4.404155 12.175172 2.421992 10.203795 29 C 9.283272 4.948127 10.949264 2.422092 8.983991 30 C 10.214439 5.202876 12.118759 2.791740 10.046042 31 C 11.476918 6.616594 13.395764 4.229655 11.165178 32 H 4.769643 4.230355 4.839228 5.697245 5.924817 33 H 3.245560 3.817825 6.101949 4.694213 3.888759 34 H 2.642639 4.446244 5.187796 5.973844 4.134747 35 H 6.321467 4.870493 5.692952 4.864229 6.511042 36 H 5.984249 5.798386 4.301772 6.375700 6.461948 37 H 6.875029 4.677480 5.930370 5.330633 7.535834 38 H 3.770723 5.622555 5.056356 5.623928 3.250710 39 H 4.679911 7.217273 3.372181 7.354270 4.237053 40 H 4.581954 8.525241 2.163095 9.987351 5.830082 41 H 5.641207 9.388976 2.141594 9.781048 5.299110 42 H 1.081186 6.863254 4.882250 8.275376 3.152559 43 H 7.558679 1.079931 9.797261 2.941661 8.489006 44 H 3.136003 8.552043 5.751029 8.775890 1.080514 45 H 9.163888 2.726649 11.317429 2.162043 9.695388 46 H 7.457143 4.031383 8.803726 2.146765 7.220806 47 H 10.970557 5.067832 13.169760 3.406303 11.140391 48 H 9.612672 5.890393 11.101024 3.406751 9.088490 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805412 6.152852 8.075668 7.531878 8.391883 33 H 5.793998 4.974103 6.893753 6.218510 7.075148 34 H 7.004504 6.441849 8.237070 7.763200 8.570243 35 H 6.184694 4.663329 7.125235 5.846741 6.979241 36 H 7.651407 6.350096 8.709222 7.585738 8.679460 37 H 6.461327 5.534557 7.555007 6.775337 7.690636 38 H 6.962713 5.268651 7.825776 6.358770 7.562037 39 H 8.745061 6.945765 9.631620 8.025409 9.311099 40 H 11.158258 10.231468 12.394084 11.563467 12.578631 41 H 11.162322 9.422285 12.094407 10.502061 11.793519 42 H 9.289299 8.602919 10.445485 9.838583 10.693897 43 H 2.915832 4.304333 4.246506 5.302461 5.276731 44 H 9.947890 8.450172 10.721589 9.342953 10.443924 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400851 3.328652 0.000000 34 H 9.948979 2.561718 1.782501 0.000000 35 H 8.227817 3.061641 4.270757 4.700127 0.000000 36 H 9.964078 2.502122 4.748389 4.521416 1.777446 37 H 9.003231 2.487972 4.909422 4.831387 1.774742 38 H 8.742608 4.038741 2.568721 3.507329 3.451260 39 H 10.468093 4.301956 4.513871 4.670637 3.444747 40 H 13.943669 4.520846 6.127501 4.696104 6.452367 41 H 12.943696 5.786644 6.577091 6.217055 5.483983 42 H 12.003053 4.678382 3.636199 2.534513 6.707316 43 H 6.618760 5.166377 4.632638 5.208080 5.933095 44 H 11.474980 6.864969 4.778418 5.186551 7.124937 45 H 4.587305 6.825599 5.997906 7.008188 6.640108 46 H 4.600529 5.593202 4.470971 5.942212 3.822959 47 H 2.674482 8.950904 7.788163 9.076941 8.139950 48 H 2.673190 8.068384 6.704431 8.303192 6.075071 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964539 4.801582 0.000000 39 H 3.097217 4.633685 2.389004 0.000000 40 H 4.973696 6.199887 5.988073 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297755 42 H 6.204782 6.991360 4.582095 5.345873 4.213206 43 H 6.842571 5.654553 6.600913 8.272231 9.366282 44 H 7.148842 8.296944 3.767693 4.597777 6.605424 45 H 7.951032 6.661101 7.482476 9.248824 11.197198 46 H 5.534207 4.945355 4.347694 5.924003 9.469620 47 H 9.689427 8.460505 8.859907 10.691173 13.301852 48 H 7.841327 7.199064 6.451526 8.004084 11.903520 41 42 43 44 45 41 H 0.000000 42 H 6.127458 0.000000 43 H 10.431393 7.514618 0.000000 44 H 5.501806 4.169017 9.341489 0.000000 45 H 11.600504 9.311788 2.266641 10.393286 0.000000 46 H 8.400478 8.025107 4.774355 7.657045 4.295509 47 H 13.147509 11.272970 4.702307 11.668695 2.461120 48 H 10.446413 10.258437 6.322360 9.332992 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5902122215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2618 2213. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2081. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3139 599. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000832 -0.000003048 -0.000001997 2 9 0.000000520 -0.000002409 -0.000000090 3 9 -0.000000336 0.000001264 0.000000707 4 8 -0.000000335 0.000001401 0.000000687 5 7 0.000000100 -0.000001059 0.000003294 6 7 0.000000067 -0.000000198 -0.000001606 7 7 -0.000000478 0.000000051 0.000003940 8 7 -0.000000040 -0.000001142 0.000005490 9 7 -0.000000546 0.000002748 -0.000001202 10 6 -0.000000086 0.000000014 0.000000257 11 6 0.000000210 -0.000000479 -0.000001565 12 6 0.000000125 -0.000001451 0.000001444 13 6 -0.000000112 0.000000316 0.000000374 14 6 -0.000000052 0.000001044 -0.000002718 15 6 0.000000334 -0.000001159 -0.000001681 16 6 0.000000225 -0.000000856 0.000000133 17 6 -0.000000422 0.000001928 0.000000782 18 6 0.000000375 -0.000001061 -0.000001676 19 6 0.000000121 -0.000000607 0.000000353 20 6 -0.000000499 0.000002257 0.000000792 21 6 0.000000210 -0.000002084 0.000003820 22 6 0.000000672 -0.000002851 -0.000001941 23 6 -0.000000268 0.000000996 0.000000606 24 6 0.000000223 -0.000000291 -0.000001624 25 6 -0.000000255 0.000000198 0.000005222 26 6 0.000000399 -0.000001122 -0.000002056 27 6 -0.000000184 0.000001332 -0.000001151 28 6 0.000000183 -0.000000349 -0.000002018 29 6 -0.000000329 0.000002124 -0.000000991 30 6 -0.000000212 0.000001273 -0.000001418 31 6 -0.000000396 0.000002077 -0.000001291 32 1 0.000000443 -0.000001423 -0.000001883 33 1 0.000000216 -0.000001449 0.000001565 34 1 0.000000521 -0.000002567 0.000001076 35 1 -0.000000292 0.000001992 -0.000002393 36 1 -0.000000149 0.000001471 -0.000002675 37 1 0.000000103 0.000000652 -0.000004016 38 1 -0.000000447 0.000001522 0.000001888 39 1 -0.000000693 0.000002898 0.000000851 40 1 0.000000317 -0.000001594 0.000000137 41 1 -0.000000812 0.000003468 0.000001050 42 1 0.000000508 -0.000003085 0.000003501 43 1 0.000000929 -0.000003745 -0.000002104 44 1 -0.000000617 0.000001055 0.000006252 45 1 0.000000661 -0.000002393 -0.000002479 46 1 -0.000000386 0.000001963 -0.000000792 47 1 0.000000342 -0.000000996 -0.000002278 48 1 -0.000000692 0.000003375 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000069 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= 2.23D-11 DEPred=-7.98D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-7.92312141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94887 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00002 0.00002 3.02900 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00002 0.00002 -1.01975 D11 1.05770 0.00000 0.00000 0.00002 0.00002 1.05771 D12 3.12696 -0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96670 0.00000 0.00000 0.00004 0.00004 1.96673 D14 -2.23902 0.00000 0.00000 0.00004 0.00004 -2.23898 D15 -0.16976 0.00000 0.00000 0.00004 0.00004 -0.16972 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00002 -0.00002 -3.01912 D19 0.12975 -0.00000 0.00000 -0.00002 -0.00002 0.12973 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92972 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22382 D32 -3.00989 -0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99581 D34 -0.84228 0.00000 0.00000 0.00001 0.00001 -0.84227 D35 1.20720 0.00000 0.00000 0.00001 0.00001 1.20721 D36 1.16422 -0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96543 0.00000 0.00000 0.00001 0.00001 -2.96542 D38 -0.91595 -0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02634 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03936 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86187 0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00000 0.00001 0.00001 -1.28327 D65 -2.25646 0.00000 0.00000 0.00000 0.00000 -2.25646 D66 0.88158 0.00000 0.00000 0.00001 0.00001 0.88158 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17301 D68 2.96502 0.00000 0.00000 0.00001 0.00001 2.96503 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95748 0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18417 0.00000 0.00000 0.00001 0.00001 0.18418 D91 0.19220 0.00000 0.00000 0.00001 0.00001 0.19221 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? 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=-1.886008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758476 -1.549753 2.613158 2 9 0 -3.555813 -0.925779 1.739880 3 9 0 -6.938351 -0.987091 -1.492569 4 8 0 -0.783356 0.307716 -1.220969 5 7 0 -2.204894 2.004743 0.785059 6 7 0 1.569473 -1.036504 0.238547 7 7 0 -1.995523 2.742855 -0.324604 8 7 0 -3.831044 3.466102 0.764924 9 7 0 8.697609 0.778772 -1.731842 10 6 0 -1.506808 -0.179101 -0.116115 11 6 0 -0.867424 -1.537315 0.291545 12 6 0 -1.388679 0.834269 1.047754 13 6 0 -2.976219 -0.397400 -0.489828 14 6 0 -0.783722 -2.490943 -0.902948 15 6 0 0.499031 -1.348827 0.899828 16 6 0 -3.934699 -0.765133 0.452710 17 6 0 -3.419993 -0.236721 -1.803088 18 6 0 2.669531 -0.932273 1.066361 19 6 0 -5.270007 -0.969429 0.152018 20 6 0 -4.751630 -0.432650 -2.158587 21 6 0 -3.307926 2.438388 1.413219 22 6 0 2.416819 -1.173150 2.389462 23 6 0 -5.651477 -0.795745 -1.169789 24 6 0 3.974363 -0.574135 0.479067 25 6 0 -2.994499 3.608098 -0.292214 26 6 0 5.158471 -0.666106 1.222939 27 6 0 4.034980 -0.132611 -0.849035 28 6 0 6.375833 -0.316999 0.660361 29 6 0 5.247865 0.217506 -1.423044 30 6 0 6.421636 0.126957 -0.666854 31 6 0 7.682354 0.487990 -1.256639 32 1 0 -1.519060 -1.968851 1.058443 33 1 0 -0.344508 1.144789 1.133301 34 1 0 -1.720165 0.407365 1.994161 35 1 0 -0.125938 -2.073297 -1.665883 36 1 0 -1.773971 -2.651238 -1.335297 37 1 0 -0.383412 -3.454982 -0.582203 38 1 0 -1.027236 1.242328 -1.341112 39 1 0 -2.694797 0.040874 -2.558931 40 1 0 -5.980317 -1.250642 0.919210 41 1 0 -5.092952 -0.308937 -3.179140 42 1 0 -3.676110 1.985259 2.323207 43 1 0 3.096197 -1.142885 3.228378 44 1 0 -3.115928 4.364891 -1.053810 45 1 0 5.135628 -1.024043 2.246404 46 1 0 3.118268 -0.065520 -1.422777 47 1 0 7.289905 -0.391381 1.238465 48 1 0 5.291617 0.561354 -2.450346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741551 4.679107 0.000000 4 O 4.530780 4.239652 6.295574 0.000000 5 N 4.975736 3.365208 6.045186 2.987444 0.000000 6 N 2.561234 5.341799 8.682296 3.077810 4.877879 7 N 5.885697 4.489484 6.301443 2.864039 1.349073 8 N 7.045457 4.507206 5.880693 4.817424 2.186399 9 N 9.345099 12.849307 15.737177 9.506396 11.256214 10 C 3.802516 2.863680 5.661195 1.407507 2.463455 11 C 2.834360 3.114335 6.351532 2.387238 3.818187 12 C 3.569920 2.876330 6.369414 2.406403 1.450939 13 C 4.990430 2.363622 4.129371 2.416693 2.826760 14 C 3.953128 4.137484 6.363072 2.816671 5.008023 15 C 1.744473 4.162502 7.821065 2.981011 4.309387 16 C 5.225807 1.351358 3.585428 3.726013 3.282514 17 C 6.219878 3.611907 3.610861 2.754474 3.633061 18 C 2.534955 6.261676 9.942963 4.323410 5.697825 19 C 6.537323 2.337022 2.342722 4.862739 4.317564 20 C 7.374194 4.107457 2.352176 4.144209 4.592581 21 C 5.820716 3.389066 5.775594 4.225181 1.341384 22 C 1.715217 6.012943 10.130349 5.046711 5.833810 23 C 7.481090 3.588159 1.340464 4.991878 4.852123 24 C 3.980968 7.643092 11.097081 5.128711 6.702795 25 C 7.009239 5.000052 6.173376 4.079738 2.086802 26 C 4.698244 8.733465 12.402021 6.498178 7.845019 27 C 4.972982 8.059264 11.025346 4.852688 6.795187 28 C 6.073532 10.008675 13.503763 7.428570 8.890158 29 C 6.290370 9.424221 12.245805 6.035279 7.975811 30 C 6.755828 10.317466 13.431759 7.228529 8.947131 31 C 8.189494 11.716410 14.696821 8.467704 10.209150 32 H 2.789257 2.387618 6.069615 3.304503 4.041603 33 H 3.266053 3.868807 7.410726 2.536900 2.078901 34 H 3.218249 2.282878 6.428938 3.350313 2.061190 35 H 4.400736 4.967903 6.900641 2.509854 5.192262 36 H 4.818387 3.950808 5.428162 3.122466 5.134176 37 H 3.891548 4.674727 7.063036 3.837431 5.915725 38 H 5.159529 4.537279 6.319377 0.973350 2.547305 39 H 6.419166 4.489492 4.494618 2.348394 3.908843 40 H 6.954874 2.580166 2.608440 5.832431 4.986918 41 H 8.326437 5.190380 2.590350 4.773606 5.422995 42 H 5.678550 2.971344 5.834143 4.872716 2.128557 43 H 2.451322 6.819971 11.090706 6.078805 6.631662 44 H 7.964966 5.999116 6.591444 4.682895 3.127575 45 H 4.423837 8.706742 12.639708 6.987891 8.074176 46 H 4.905134 7.435442 10.098997 3.924627 6.123445 47 H 6.774302 10.870446 14.500230 8.468476 9.802968 48 H 7.116545 9.901847 12.364754 6.203305 8.291496 6 7 8 9 10 6 N 0.000000 7 N 5.225886 0.000000 8 N 7.050966 2.253729 0.000000 9 N 7.614983 10.962709 13.054605 0.000000 10 C 3.213165 2.969871 4.412007 10.375848 0.000000 11 C 2.488391 4.469015 5.834493 10.047298 1.555552 12 C 3.592391 2.427823 3.601622 10.462430 1.547728 13 C 4.647828 3.293974 4.151118 11.798484 1.531824 14 C 2.992646 5.403294 6.895967 10.063485 2.546876 15 C 1.296412 4.946098 6.476982 8.869556 2.534520 16 C 5.515018 4.082965 4.244005 12.912440 2.561572 17 C 5.450018 3.618412 4.524881 12.160286 2.551367 18 C 1.380677 6.099514 7.854556 6.862603 4.405375 19 C 6.840356 4.972974 4.703213 14.202092 3.854631 20 C 6.787285 4.587314 4.959301 13.510428 3.842506 21 C 6.102765 2.198893 1.322927 12.521125 3.526206 22 C 2.315838 6.493844 7.949690 7.761666 4.760347 23 C 7.360944 5.157715 5.021995 14.446151 4.320736 24 C 2.460718 6.876616 8.793726 5.387719 5.527525 25 C 6.533290 1.321987 1.355548 12.115403 4.072728 26 C 3.739937 8.074375 9.904358 4.831552 6.815878 27 C 2.842284 6.701514 8.799428 4.832191 5.590237 28 C 4.878187 8.967299 10.885914 3.509130 7.921992 29 C 4.226582 7.749234 9.887728 3.508718 6.891369 30 C 5.071181 8.820919 10.877377 2.595980 7.953440 31 C 6.475105 9.980701 12.062927 1.158064 9.283669 32 H 3.328744 4.933559 5.913556 10.941455 2.140781 33 H 3.036765 2.721241 4.204775 9.492253 2.159784 34 H 3.998582 3.302575 3.914423 11.070278 2.200620 35 H 2.752491 5.337573 7.093770 9.273274 2.810082 36 H 4.032737 5.492433 6.787070 11.026159 2.769339 37 H 3.215031 6.409246 7.848715 10.085201 3.494375 38 H 3.798854 2.054860 4.152337 9.743724 1.936767 39 H 5.212545 3.575178 4.906246 11.446199 2.725263 40 H 7.583435 5.776996 5.185640 15.052844 4.715123 41 H 7.523154 5.201526 5.603479 13.908895 4.717988 42 H 6.402578 3.226334 2.155260 13.077001 3.916710 43 H 3.358764 7.324498 8.677444 7.724788 5.770804 44 H 7.266240 2.101917 2.151048 12.364450 4.910846 45 H 4.092567 8.464803 10.136931 5.635981 7.100519 46 H 2.470136 5.936649 8.096377 5.651318 4.807452 47 H 5.842890 9.924000 11.780489 3.489070 8.902927 48 H 4.861857 7.898109 10.099429 3.487735 7.226029 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167083 3.065026 1.393660 3.839908 4.494283 17 C 3.548892 3.660676 1.395495 3.583531 4.888894 18 C 3.671031 4.426069 5.880673 4.269963 2.216375 19 C 4.441250 4.372685 2.449622 4.853320 5.829663 20 C 4.723398 4.816133 2.436818 4.643005 6.145138 21 C 4.797959 2.527898 3.431226 6.002878 5.394394 22 C 3.914093 4.506854 6.162545 4.777029 2.434704 23 C 5.056934 5.074040 2.788912 5.161390 6.512908 24 C 4.940221 5.573978 7.020014 5.312579 3.585403 25 C 5.598258 3.473946 4.010412 6.516045 6.180358 26 C 6.159376 6.719151 8.317389 6.569557 4.720264 27 C 5.225675 5.826555 7.025387 5.365121 4.128030 28 C 7.354588 7.858953 9.422860 7.643899 5.971500 29 C 6.589080 7.108373 8.299673 6.632212 5.513670 30 C 7.537820 8.027527 9.414137 7.669832 6.301561 31 C 8.921740 9.365564 10.722738 8.981847 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859313 1.092719 3.455257 4.190199 2.642761 34 H 2.721736 1.089870 2.897502 4.203612 3.034239 35 H 2.160695 4.172802 3.509393 1.090494 2.738305 36 H 2.170084 4.239827 2.690725 1.092343 3.443631 37 H 2.162210 4.697339 4.009987 1.092015 2.722317 38 H 3.227619 2.450272 2.685504 3.766776 3.750385 39 H 3.735664 3.917090 2.133652 3.578350 4.908647 40 H 5.159246 5.044454 3.426079 5.644751 6.480122 41 H 5.604432 5.735432 3.423563 5.339632 6.999259 42 H 4.942155 2.860752 3.752343 6.229798 5.529371 43 H 4.948824 5.364549 7.159263 5.825709 3.494257 44 H 6.457692 4.457046 4.797605 7.243233 7.037841 45 H 6.334158 6.888880 8.583805 6.863593 4.839088 46 H 4.581574 5.217827 6.174408 4.623681 3.728507 47 H 8.291673 8.766779 10.410588 8.612622 6.866392 48 H 7.060890 7.545697 8.551021 6.972855 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402641 4.184901 6.871074 4.129602 4.804679 22 C 6.652764 7.247258 1.368387 8.008430 8.521722 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911413 7.745875 1.475047 9.258596 9.117028 25 C 4.534759 4.152881 7.385251 5.131183 4.785238 26 C 9.126270 9.106660 2.508024 10.487709 10.473745 27 C 8.100026 7.516493 2.484482 9.396018 8.888726 28 C 10.322356 10.101150 3.778898 11.675173 11.479559 29 C 9.423562 8.688067 3.763899 10.701181 10.047568 30 C 10.454804 9.913675 4.266649 11.771454 11.286288 31 C 11.808816 11.139386 5.704548 13.109998 12.500602 32 H 2.766074 3.847360 4.314957 3.986233 4.812349 33 H 4.123164 4.470968 3.661024 5.449163 5.722549 34 H 2.941935 4.209912 4.682401 4.229708 5.209676 35 H 4.550428 3.773941 4.072068 5.566393 4.932697 36 H 3.379809 2.959410 5.335495 4.154859 3.803471 37 H 4.573618 4.590053 4.289788 5.531353 5.540831 38 H 3.962454 2.850666 4.918425 5.012227 4.164724 39 H 3.355143 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336208 4.693518 7.096395 3.998094 5.204759 43 H 7.568391 8.282362 2.213757 8.915574 9.545272 44 H 5.408987 4.672120 8.125677 5.877844 5.187721 45 H 9.249606 9.498258 2.735426 10.614456 10.840275 46 H 7.331525 6.551549 2.673655 8.582551 7.912742 47 H 11.258279 11.134490 4.655109 12.620059 12.511603 48 H 9.762798 8.772002 4.633949 10.984694 10.096533 21 22 23 24 25 21 C 0.000000 22 C 6.838783 0.000000 23 C 4.756446 8.826557 0.000000 24 C 7.935973 2.536607 9.768554 0.000000 25 C 2.091641 7.702862 5.217614 8.164006 0.000000 26 C 9.019643 3.022338 11.072350 1.401398 9.329278 27 C 8.102227 3.766833 9.714426 1.400883 7.982263 28 C 10.096243 4.404154 12.175173 2.421992 10.203770 29 C 9.283225 4.948126 10.949268 2.422092 8.983956 30 C 10.214391 5.202875 12.118762 2.791740 10.046009 31 C 11.476865 6.616593 13.395767 4.229655 11.165142 32 H 4.769660 4.230354 4.839222 5.697246 5.924825 33 H 3.245551 3.817814 6.101952 4.694184 3.888758 34 H 2.642637 4.446226 5.187799 5.973818 4.134747 35 H 6.321488 4.870493 5.692963 4.864233 6.511056 36 H 5.984283 5.798387 4.301779 6.375705 6.461965 37 H 6.875049 4.677483 5.930372 5.330645 7.535846 38 H 3.770736 5.622565 5.056353 5.623929 3.250720 39 H 4.679954 7.217276 3.372181 7.354276 4.237088 40 H 4.581993 8.525230 2.163095 9.987345 5.830096 41 H 5.641265 9.388976 2.141594 9.781054 5.299152 42 H 1.081186 6.863215 4.882323 8.275330 3.152559 43 H 7.558645 1.079931 9.797254 2.941660 8.488993 44 H 3.136003 8.552036 5.751054 8.775872 1.080514 45 H 9.163853 2.726650 11.317426 2.162043 9.695373 46 H 7.457103 4.031382 8.803730 2.146765 7.220773 47 H 10.970512 5.067832 13.169759 3.406303 11.140367 48 H 9.612623 5.890392 11.101030 3.406751 9.088449 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722180 2.455584 2.455115 1.437916 32 H 6.805412 6.152854 8.075668 7.531880 8.391884 33 H 5.793975 4.974064 6.893727 6.218471 7.075114 34 H 7.004482 6.441819 8.237045 7.763169 8.570214 35 H 6.184696 4.663340 7.125238 5.846752 6.979248 36 H 7.651410 6.350105 8.709226 7.585748 8.679467 37 H 6.461334 5.534576 7.555018 6.775357 7.690652 38 H 6.962718 5.268645 7.825779 6.358763 7.562035 39 H 8.745066 6.945771 9.631628 8.025417 9.311107 40 H 11.158250 10.231464 12.394077 11.563464 12.578626 41 H 11.162328 9.422294 12.094415 10.502072 11.793529 42 H 9.289249 8.602872 10.445430 9.838531 10.693841 43 H 2.915832 4.304331 4.246505 5.302459 5.276729 44 H 9.947875 8.450145 10.721568 9.342921 10.443896 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400816 3.328653 0.000000 34 H 9.948948 2.561721 1.782501 0.000000 35 H 8.227825 3.061641 4.270746 4.700123 0.000000 36 H 9.964087 2.502123 4.748384 4.521419 1.777446 37 H 9.003248 2.487971 4.909415 4.831386 1.774742 38 H 8.742604 4.038741 2.568726 3.507330 3.451258 39 H 10.468102 4.301947 4.513874 4.670639 3.444748 40 H 13.943664 4.520844 6.127502 4.696105 6.452381 41 H 12.943707 5.786634 6.577096 6.217059 5.483990 42 H 12.002992 4.678406 3.636185 2.534510 6.707342 43 H 6.618758 5.166376 4.632629 5.208063 5.933095 44 H 11.474947 6.864976 4.778419 5.186550 7.124952 45 H 4.587305 6.825598 5.997892 7.008170 6.640105 46 H 4.600528 5.593204 4.470928 5.942181 3.822975 47 H 2.674482 8.950904 7.788140 9.076918 8.139951 48 H 2.673190 8.068387 6.704388 8.303159 6.075086 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964530 4.801580 0.000000 39 H 3.097203 4.633678 2.389003 0.000000 40 H 4.973713 6.199896 5.988069 4.955817 0.000000 41 H 4.461140 6.230687 4.723856 2.501635 4.297755 42 H 6.204828 6.991387 4.582109 5.345922 4.213270 43 H 6.842572 5.654556 6.600923 8.272234 9.366269 44 H 7.148856 8.296956 3.767702 4.597810 6.605433 45 H 7.951031 6.661102 7.482486 9.248829 11.197188 46 H 5.534219 4.945379 4.347681 5.924010 9.469618 47 H 9.689429 8.460513 8.859912 10.691180 13.301844 48 H 7.841340 7.199088 6.451514 8.004093 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127528 0.000000 43 H 10.431392 7.514571 0.000000 44 H 5.501847 4.169017 9.341480 0.000000 45 H 11.600506 9.311741 2.266643 10.393277 0.000000 46 H 8.400488 8.025065 4.774353 7.657015 4.295509 47 H 13.147516 11.272913 4.702307 11.668677 2.461120 48 H 10.446427 10.258384 6.322358 9.332954 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off 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 0.0617288 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5896570575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000906 -0.000003285 -0.000001985 2 9 0.000000635 -0.000002417 -0.000000054 3 9 -0.000000279 0.000001290 0.000000738 4 8 -0.000000366 0.000001430 0.000000671 5 7 0.000000252 -0.000001244 0.000003309 6 7 -0.000000037 -0.000000155 -0.000001575 7 7 -0.000000171 0.000000505 0.000004105 8 7 -0.000000059 -0.000001350 0.000005370 9 7 -0.000000636 0.000002701 -0.000001144 10 6 -0.000000159 0.000000111 0.000000246 11 6 0.000000291 -0.000000468 -0.000001539 12 6 0.000000147 -0.000001570 0.000001468 13 6 0.000000157 0.000000377 0.000000474 14 6 -0.000000034 0.000001146 -0.000002666 15 6 0.000000515 -0.000001025 -0.000001687 16 6 -0.000000042 -0.000000884 0.000000153 17 6 -0.000000422 0.000001874 0.000000647 18 6 0.000000283 -0.000001278 -0.000001854 19 6 0.000000154 -0.000000607 0.000000312 20 6 -0.000000626 0.000002244 0.000000821 21 6 -0.000000089 -0.000001850 0.000003787 22 6 0.000000593 -0.000002654 -0.000001897 23 6 -0.000000249 0.000000991 0.000000631 24 6 0.000000237 -0.000000308 -0.000001622 25 6 -0.000000429 -0.000000044 0.000005128 26 6 0.000000411 -0.000001145 -0.000002035 27 6 -0.000000208 0.000001337 -0.000001127 28 6 0.000000161 -0.000000408 -0.000001876 29 6 -0.000000502 0.000002150 -0.000001130 30 6 -0.000000381 0.000001210 -0.000001296 31 6 0.000000015 0.000002214 -0.000001500 32 1 0.000000368 -0.000001462 -0.000001868 33 1 0.000000225 -0.000001429 0.000001537 34 1 0.000000520 -0.000002526 0.000001097 35 1 -0.000000301 0.000001973 -0.000002392 36 1 -0.000000187 0.000001481 -0.000002684 37 1 0.000000093 0.000000642 -0.000004012 38 1 -0.000000436 0.000001513 0.000001903 39 1 -0.000000700 0.000002925 0.000000823 40 1 0.000000327 -0.000001584 0.000000105 41 1 -0.000000789 0.000003493 0.000001055 42 1 0.000000506 -0.000003163 0.000003486 43 1 0.000000921 -0.000003744 -0.000002039 44 1 -0.000000617 0.000001022 0.000006264 45 1 0.000000671 -0.000002358 -0.000002483 46 1 -0.000000365 0.000001941 -0.000000799 47 1 0.000000366 -0.000000974 -0.000002260 48 1 -0.000000672 0.000003361 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000074 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= 1.91D-11 DEPred=-1.89D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-8.02663896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94887 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02900 -0.00000 0.00000 -0.00003 -0.00003 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00002 -0.00002 -1.01977 D11 1.05771 -0.00000 0.00000 -0.00002 -0.00002 1.05769 D12 3.12697 0.00000 0.00000 -0.00002 -0.00002 3.12695 D13 1.96673 -0.00000 0.00000 -0.00005 -0.00005 1.96668 D14 -2.23898 -0.00000 0.00000 -0.00006 -0.00006 -2.23904 D15 -0.16972 -0.00000 0.00000 -0.00005 -0.00005 -0.16978 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01912 0.00000 0.00000 0.00003 0.00003 -3.01909 D19 0.12973 0.00000 0.00000 0.00003 0.00003 0.12976 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20720 D36 1.16423 0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00001 0.00001 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08751 0.00000 0.00000 0.00000 0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00000 0.00000 0.00000 -1.28327 D65 -2.25646 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88158 -0.00000 0.00000 0.00000 0.00000 0.88158 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17301 D68 2.96503 -0.00000 0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 0.00000 -0.00002 -0.00002 -2.95749 D90 0.18418 -0.00000 0.00000 -0.00002 -0.00002 0.18416 D91 0.19221 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94933 -0.00000 0.00000 -0.00001 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.771152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758485 -1.549759 2.613162 2 9 0 -3.555809 -0.925787 1.739881 3 9 0 -6.938346 -0.987070 -1.492570 4 8 0 -0.783349 0.307726 -1.220955 5 7 0 -2.204898 2.004744 0.785069 6 7 0 1.569476 -1.036502 0.238550 7 7 0 -1.995510 2.742867 -0.324583 8 7 0 -3.831090 3.466057 0.764885 9 7 0 8.697611 0.778765 -1.731852 10 6 0 -1.506804 -0.179094 -0.116104 11 6 0 -0.867421 -1.537309 0.291553 12 6 0 -1.388680 0.834273 1.047767 13 6 0 -2.976214 -0.397393 -0.489822 14 6 0 -0.783723 -2.490936 -0.902942 15 6 0 0.499036 -1.348825 0.899833 16 6 0 -3.934695 -0.765133 0.452712 17 6 0 -3.419986 -0.236702 -1.803081 18 6 0 2.669537 -0.932277 1.066361 19 6 0 -5.270003 -0.969425 0.152017 20 6 0 -4.751624 -0.432625 -2.158583 21 6 0 -3.307965 2.438354 1.413192 22 6 0 2.416827 -1.173155 2.389463 23 6 0 -5.651472 -0.795728 -1.169788 24 6 0 3.974368 -0.574139 0.479065 25 6 0 -2.994513 3.608081 -0.292224 26 6 0 5.158476 -0.666097 1.222939 27 6 0 4.034984 -0.132628 -0.849042 28 6 0 6.375837 -0.316992 0.660359 29 6 0 5.247868 0.217488 -1.423054 30 6 0 6.421639 0.126951 -0.666861 31 6 0 7.682357 0.487984 -1.256648 32 1 0 -1.519057 -1.968847 1.058451 33 1 0 -0.344510 1.144797 1.133315 34 1 0 -1.720166 0.407368 1.994173 35 1 0 -0.125940 -2.073289 -1.665878 36 1 0 -1.773973 -2.651228 -1.335289 37 1 0 -0.383413 -3.454976 -0.582200 38 1 0 -1.027222 1.242340 -1.341093 39 1 0 -2.694791 0.040901 -2.558922 40 1 0 -5.980315 -1.250644 0.919206 41 1 0 -5.092946 -0.308902 -3.179134 42 1 0 -3.676168 1.985210 2.323166 43 1 0 3.096207 -1.142895 3.228378 44 1 0 -3.115937 4.364876 -1.053820 45 1 0 5.135633 -1.024022 2.246408 46 1 0 3.118272 -0.065547 -1.422785 47 1 0 7.289908 -0.391363 1.238464 48 1 0 5.291620 0.561325 -2.450359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741559 4.679107 0.000000 4 O 4.530778 4.239651 6.295574 0.000000 5 N 4.975746 3.365210 6.045173 2.987441 0.000000 6 N 2.561234 5.341798 8.682295 3.077806 4.877885 7 N 5.885701 4.489496 6.301448 2.864041 1.349073 8 N 7.045476 4.507182 5.880602 4.817400 2.186399 9 N 9.345100 12.849309 15.737171 9.506392 11.256226 10 C 3.802519 2.863678 5.661194 1.407507 2.463453 11 C 2.834360 3.114329 6.351534 2.387237 3.818186 12 C 3.569928 2.876331 6.369410 2.406403 1.450939 13 C 4.990434 2.363621 4.129371 2.416693 2.826754 14 C 3.953126 4.137471 6.363070 2.816672 5.008020 15 C 1.744473 4.162501 7.821068 2.981008 4.309391 16 C 5.225813 1.351358 3.585428 3.726013 3.282511 17 C 6.219883 3.611906 3.610862 2.754474 3.633049 18 C 2.534955 6.261678 9.942964 4.323406 5.697836 19 C 6.537330 2.337022 2.342722 4.862739 4.317558 20 C 7.374201 4.107456 2.352176 4.144209 4.592567 21 C 5.820738 3.389041 5.775521 4.225162 1.341385 22 C 1.715217 6.012947 10.130354 5.046707 5.833821 23 C 7.481098 3.588159 1.340464 4.991878 4.852111 24 C 3.980968 7.643094 11.097080 5.128706 6.702806 25 C 7.009249 5.000047 6.173334 4.079722 2.086802 26 C 4.698244 8.733466 12.402020 6.498172 7.845024 27 C 4.972983 8.059266 11.025342 4.852686 6.795205 28 C 6.073532 10.008676 13.503761 7.428563 8.890164 29 C 6.290370 9.424223 12.245799 6.035277 7.975827 30 C 6.755829 10.317468 13.431754 7.228524 8.947142 31 C 8.189495 11.716412 14.696815 8.467700 10.209162 32 H 2.789257 2.387610 6.069620 3.304503 4.041601 33 H 3.266064 3.868809 7.410722 2.536898 2.078901 34 H 3.218261 2.282883 6.428937 3.350314 2.061191 35 H 4.400736 4.967892 6.900636 2.509856 5.192260 36 H 4.818386 3.950792 5.428159 3.122470 5.134169 37 H 3.891545 4.674714 7.063036 3.837432 5.915723 38 H 5.159525 4.537282 6.319382 0.973350 2.547302 39 H 6.419171 4.489492 4.494617 2.348396 3.908830 40 H 6.954882 2.580167 2.608439 5.832431 4.986914 41 H 8.326444 5.190380 2.590350 4.773607 5.422978 42 H 5.678578 2.971298 5.834046 4.872693 2.128557 43 H 2.451321 6.819977 11.090711 6.078801 6.631675 44 H 7.964974 5.999114 6.591405 4.682880 3.127576 45 H 4.423837 8.706744 12.639710 6.987883 8.074177 46 H 4.905135 7.435444 10.098992 3.924629 6.123469 47 H 6.774301 10.870447 14.500228 8.468468 9.802971 48 H 7.116546 9.901849 12.364746 6.203305 8.291516 6 7 8 9 10 6 N 0.000000 7 N 5.225886 0.000000 8 N 7.050970 2.253730 0.000000 9 N 7.614984 10.962707 13.054638 0.000000 10 C 3.213165 2.969875 4.411981 10.375848 0.000000 11 C 2.488390 4.469018 5.834471 10.047298 1.555552 12 C 3.592398 2.427822 3.601621 10.462439 1.547728 13 C 4.647826 3.293982 4.151066 11.798482 1.531824 14 C 2.992645 5.403298 6.895931 10.063484 2.546875 15 C 1.296411 4.946099 6.476981 8.869557 2.534520 16 C 5.515017 4.082976 4.243955 12.912440 2.561571 17 C 5.450016 3.618414 4.524807 12.160280 2.551367 18 C 1.380677 6.099514 7.854576 6.862604 4.405375 19 C 6.840355 4.972984 4.703146 14.202090 3.854630 20 C 6.787283 4.587316 4.959211 13.510421 3.842506 21 C 6.102773 2.198893 1.322927 12.521158 3.526183 22 C 2.315838 6.493843 7.949718 7.761667 4.760348 23 C 7.360943 5.157721 5.021909 14.446146 4.320736 24 C 2.460718 6.876615 8.793751 5.387720 5.527526 25 C 6.533290 1.321987 1.355548 12.115417 4.072714 26 C 3.739939 8.074366 9.904383 4.831552 6.815876 27 C 2.842283 6.701522 8.799455 4.832192 5.590239 28 C 4.878188 8.967290 10.885942 3.509130 7.921991 29 C 4.226581 7.749239 9.887758 3.508719 6.891371 30 C 5.071181 8.820917 10.877406 2.595980 7.953440 31 C 6.475105 9.980699 12.062959 1.158064 9.283669 32 H 3.328744 4.933563 5.913532 10.941456 2.140781 33 H 3.036777 2.721231 4.204786 9.492266 2.159784 34 H 3.998590 3.302576 3.914426 11.070288 2.200621 35 H 2.752491 5.337577 7.093737 9.273275 2.810081 36 H 4.032736 5.492437 6.787020 11.026159 2.769338 37 H 3.215031 6.409250 7.848682 10.085200 3.494374 38 H 3.798847 2.054861 4.152316 9.743715 1.936768 39 H 5.212544 3.575176 4.906176 11.446192 2.725264 40 H 7.583435 5.777007 5.185581 15.052844 4.715122 41 H 7.523153 5.201525 5.603382 13.908885 4.717988 42 H 6.402589 3.226334 2.155260 13.077044 3.916681 43 H 3.358764 7.324498 8.677481 7.724790 5.770805 44 H 7.266237 2.101917 2.151048 12.364459 4.910833 45 H 4.092570 8.464789 10.136954 5.635981 7.100517 46 H 2.470133 5.936666 8.096404 5.651319 4.807457 47 H 5.842891 9.923987 11.780516 3.489069 8.902924 48 H 4.861856 7.898121 10.099460 3.487737 7.226032 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059512 0.000000 15 C 1.507560 2.889857 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839899 4.494284 17 C 3.548896 3.660673 1.395495 3.583533 4.888895 18 C 3.671030 4.426078 5.880673 4.269962 2.216375 19 C 4.441249 4.372683 2.449622 4.853313 5.829664 20 C 4.723401 4.816129 2.436818 4.643007 6.145141 21 C 4.797940 2.527897 3.431178 6.002848 5.394397 22 C 3.914093 4.506862 6.162547 4.777028 2.434704 23 C 5.056936 5.074036 2.788912 5.161387 6.512910 24 C 4.940221 5.573987 7.020012 5.312577 3.585403 25 C 5.598246 3.473944 4.010387 6.516025 6.180356 26 C 6.159377 6.719156 8.317387 6.569561 4.720264 27 C 5.225673 5.826570 7.025385 5.365114 4.128029 28 C 7.354589 7.858958 9.422857 7.643902 5.971500 29 C 6.589078 7.108386 8.299670 6.632207 5.513669 30 C 7.537819 8.027536 9.414134 7.669831 6.301561 31 C 8.921740 9.365573 10.722735 8.981847 7.721682 32 H 1.094982 2.806171 2.643847 2.158786 2.117140 33 H 2.859317 1.092719 3.455255 4.190204 2.642770 34 H 2.721739 1.089870 2.897504 4.203614 3.034246 35 H 2.160695 4.172804 3.509387 1.090494 2.738305 36 H 2.170084 4.239826 2.690720 1.092343 3.443631 37 H 2.162210 4.697341 4.009983 1.092015 2.722317 38 H 3.227618 2.450269 2.685508 3.766778 3.750380 39 H 3.735670 3.917086 2.133653 3.578359 4.908651 40 H 5.159245 5.044453 3.426079 5.644742 6.480123 41 H 5.604437 5.735427 3.423563 5.339637 6.999262 42 H 4.942130 2.860751 3.752283 6.229759 5.529375 43 H 4.948824 5.364557 7.159266 5.825708 3.494256 44 H 6.457681 4.457044 4.797584 7.243214 7.037838 45 H 6.334160 6.888880 8.583804 6.863600 4.839090 46 H 4.581571 5.217846 6.174407 4.623669 3.728506 47 H 8.291674 8.766781 10.410585 8.612627 6.866393 48 H 7.060888 7.545714 8.551019 6.972846 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634786 6.767556 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402593 4.184840 6.871097 4.129541 4.804607 22 C 6.652768 7.247259 1.368387 8.008435 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911413 7.745872 1.475047 9.258596 9.117025 25 C 4.534741 4.152839 7.385260 5.131157 4.785190 26 C 9.126271 9.106657 2.508024 10.487710 10.473742 27 C 8.100026 7.516489 2.484482 9.396017 8.888722 28 C 10.322355 10.101145 3.778898 11.675173 11.479555 29 C 9.423562 8.688062 3.763899 10.701179 10.047562 30 C 10.454804 9.913669 4.266649 11.771453 11.286282 31 C 11.808815 11.139380 5.704549 13.109997 12.500595 32 H 2.766073 3.847367 4.314957 3.986234 4.812356 33 H 4.123165 4.470964 3.661038 5.449162 5.722544 34 H 2.941938 4.209912 4.682411 4.229709 5.209674 35 H 4.550419 3.773939 4.072067 5.566385 4.932695 36 H 3.379796 2.959414 5.335494 4.154849 3.803474 37 H 4.573609 4.590056 4.289787 5.531347 5.540835 38 H 3.962459 2.850670 4.918416 5.012232 4.164729 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656959 1.082684 3.413447 41 H 3.839270 2.167378 8.869552 3.400619 1.083205 42 H 3.336139 4.693446 7.096425 3.998008 5.204671 43 H 7.568396 8.282364 2.213758 8.915580 9.545275 44 H 5.408973 4.672082 8.125682 5.877824 5.187676 45 H 9.249607 9.498256 2.735427 10.614458 10.840274 46 H 7.331525 6.551545 2.673655 8.582550 7.912737 47 H 11.258279 11.134485 4.655109 12.620059 12.511600 48 H 9.762797 8.771995 4.633949 10.984691 10.096525 21 22 23 24 25 21 C 0.000000 22 C 6.838812 0.000000 23 C 4.756375 8.826560 0.000000 24 C 7.936000 2.536607 9.768552 0.000000 25 C 2.091640 7.702874 5.217575 8.164016 0.000000 26 C 9.019670 3.022338 11.072349 1.401398 9.329285 27 C 8.102256 3.766834 9.714423 1.400883 7.982279 28 C 10.096272 4.404154 12.175171 2.421992 10.203777 29 C 9.283255 4.948128 10.949263 2.422092 8.983972 30 C 10.214421 5.202876 12.118758 2.791740 10.046021 31 C 11.476897 6.616594 13.395763 4.229656 11.165154 32 H 4.769639 4.230354 4.839227 5.697246 5.924814 33 H 3.245564 3.817826 6.101948 4.694198 3.888759 34 H 2.642641 4.446237 5.187799 5.973829 4.134748 35 H 6.321462 4.870492 5.692958 4.864233 6.511037 36 H 5.984240 5.798386 4.301775 6.375704 6.461939 37 H 6.875022 4.677481 5.930371 5.330644 7.535828 38 H 3.770719 5.622557 5.056358 5.623920 3.250706 39 H 4.679899 7.217277 3.372181 7.354272 4.237042 40 H 4.581940 8.525236 2.163095 9.987346 5.830076 41 H 5.641191 9.388977 2.141594 9.781051 5.299097 42 H 1.081186 6.863254 4.882230 8.275366 3.152559 43 H 7.558682 1.079931 9.797259 2.941661 8.489010 44 H 3.136003 8.552045 5.751019 8.775878 1.080514 45 H 9.163877 2.726648 11.317427 2.162044 9.695376 46 H 7.457132 4.031384 8.803726 2.146765 7.220793 47 H 10.970540 5.067832 13.169757 3.406303 11.140371 48 H 9.612655 5.890393 11.101023 3.406752 9.088469 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152852 8.075670 7.531879 8.391884 33 H 5.793982 4.974085 6.893734 6.218490 7.075127 34 H 7.004488 6.441834 8.237052 7.763182 8.570224 35 H 6.184699 4.663333 7.125241 5.846746 6.979247 36 H 7.651413 6.350099 8.709229 7.585742 8.679466 37 H 6.461339 5.534567 7.555022 6.775349 7.690651 38 H 6.962705 5.268642 7.825766 6.358758 7.562025 39 H 8.745063 6.945767 9.631622 8.025411 9.311101 40 H 11.158253 10.231464 12.394078 11.563463 12.578626 41 H 11.162324 9.422288 12.094409 10.502063 11.793521 42 H 9.289287 8.602906 10.445470 9.838568 10.693881 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947876 8.450157 10.721570 9.342933 10.443903 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400828 3.328655 0.000000 34 H 9.948959 2.561722 1.782501 0.000000 35 H 8.227824 3.061641 4.270753 4.700127 0.000000 36 H 9.964086 2.502122 4.748387 4.521418 1.777446 37 H 9.003248 2.487971 4.909421 4.831388 1.774742 38 H 8.742594 4.038741 2.568716 3.507328 3.451259 39 H 10.468094 4.301956 4.513870 4.670639 3.444753 40 H 13.943664 4.520844 6.127501 4.696107 6.452372 41 H 12.943699 5.786642 6.577089 6.217057 5.483990 42 H 12.003034 4.678376 3.636204 2.534514 6.707309 43 H 6.618761 5.166376 4.632641 5.208073 5.933094 44 H 11.474955 6.864966 4.778418 5.186551 7.124932 45 H 4.587305 6.825601 5.997893 7.008173 6.640113 46 H 4.600529 5.593201 4.470955 5.942200 3.822962 47 H 2.674482 8.950906 7.788144 9.076922 8.139956 48 H 2.673191 8.068385 6.704410 8.303175 6.075077 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964536 4.801582 0.000000 39 H 3.097215 4.633687 2.389006 0.000000 40 H 4.973700 6.199887 5.988075 4.955817 0.000000 41 H 4.461148 6.230694 4.723860 2.501634 4.297755 42 H 6.204772 6.991352 4.582091 5.345860 4.213187 43 H 6.842571 5.654554 6.600915 8.272235 9.366276 44 H 7.148832 8.296939 3.767689 4.597766 6.605418 45 H 7.951038 6.661113 7.482469 9.248827 11.197192 46 H 5.534209 4.945363 4.347685 5.924006 9.469617 47 H 9.689434 8.460520 8.859896 10.691174 13.301846 48 H 7.841332 7.199076 6.451513 8.004086 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127440 0.000000 43 H 10.431394 7.514620 0.000000 44 H 5.501792 4.169017 9.341493 0.000000 45 H 11.600505 9.311778 2.266639 10.393274 0.000000 46 H 8.400481 8.025096 4.774356 7.657032 4.295509 47 H 13.147511 11.272954 4.702306 11.668676 2.461120 48 H 10.446416 10.258421 6.322362 9.332970 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894092 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5910457277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000002 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000622 -0.000002981 -0.000002070 2 9 0.000000490 -0.000002428 0.000000030 3 9 -0.000000293 0.000001270 0.000000734 4 8 -0.000000305 0.000001336 0.000000676 5 7 -0.000000119 -0.000001062 0.000003266 6 7 0.000000283 -0.000000177 -0.000001476 7 7 -0.000000473 0.000000174 0.000003518 8 7 0.000000148 -0.000001290 0.000005374 9 7 -0.000000422 0.000002780 -0.000001268 10 6 0.000000213 -0.000000070 0.000000208 11 6 0.000000169 -0.000000423 -0.000001515 12 6 0.000000392 -0.000001495 0.000001500 13 6 -0.000000131 0.000000384 0.000000236 14 6 -0.000000062 0.000000917 -0.000002789 15 6 0.000000121 -0.000001219 -0.000001615 16 6 0.000000257 -0.000000890 0.000000277 17 6 -0.000000630 0.000001949 0.000000606 18 6 0.000000518 -0.000000916 -0.000001673 19 6 -0.000000081 -0.000000613 0.000000261 20 6 -0.000000425 0.000002245 0.000000904 21 6 0.000000081 -0.000001863 0.000004034 22 6 0.000000830 -0.000002899 -0.000002091 23 6 -0.000000232 0.000001026 0.000000462 24 6 0.000000137 -0.000000322 -0.000001583 25 6 -0.000000313 0.000000211 0.000005515 26 6 0.000000249 -0.000001108 -0.000002133 27 6 -0.000000196 0.000001290 -0.000001054 28 6 0.000000180 -0.000000337 -0.000001984 29 6 -0.000000290 0.000002088 -0.000000902 30 6 -0.000000122 0.000001325 -0.000001544 31 6 -0.000000617 0.000002011 -0.000001183 32 1 0.000000460 -0.000001392 -0.000001909 33 1 0.000000222 -0.000001426 0.000001641 34 1 0.000000438 -0.000002625 0.000001065 35 1 -0.000000275 0.000002022 -0.000002391 36 1 -0.000000143 0.000001470 -0.000002671 37 1 0.000000104 0.000000663 -0.000004015 38 1 -0.000000512 0.000001546 0.000001904 39 1 -0.000000645 0.000002881 0.000000921 40 1 0.000000340 -0.000001599 0.000000191 41 1 -0.000000808 0.000003456 0.000001101 42 1 0.000000484 -0.000003109 0.000003477 43 1 0.000000958 -0.000003744 -0.000002136 44 1 -0.000000579 0.000001001 0.000006270 45 1 0.000000669 -0.000002409 -0.000002490 46 1 -0.000000368 0.000001970 -0.000000795 47 1 0.000000366 -0.000001004 -0.000002286 48 1 -0.000000691 0.000003386 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000632 RMS 0.000000092 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= -2.05D-11 DEPred=-2.77D-11 R= 7.38D-01 Trust test= 7.38D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.31214606D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981772D-03 Quartic linear search produced a step of -0.28405. 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 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 0.00000 -0.00000 -2.90086 D6 -0.82199 -0.00000 -0.00000 0.00000 -0.00000 -0.82199 D7 1.30000 0.00000 -0.00000 0.00000 -0.00000 1.30000 D8 3.02897 0.00000 0.00001 -0.00000 0.00001 3.02898 D9 0.01396 0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01977 0.00000 0.00001 -0.00000 0.00000 -1.01977 D11 1.05769 0.00000 0.00001 -0.00000 0.00000 1.05770 D12 3.12695 0.00000 0.00001 -0.00000 0.00000 3.12696 D13 1.96668 0.00000 0.00002 -0.00001 0.00001 1.96669 D14 -2.23904 0.00000 0.00002 -0.00001 0.00001 -2.23903 D15 -0.16978 0.00000 0.00002 -0.00001 0.00001 -0.16977 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01909 -0.00000 -0.00001 0.00000 -0.00001 -3.01910 D19 0.12976 -0.00000 -0.00001 0.00000 -0.00000 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 -0.00000 0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20720 0.00000 0.00000 0.00001 0.00001 1.20721 D36 1.16422 -0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96542 D38 -0.91595 -0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29037 -0.00000 -0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 -0.00000 0.00000 -0.00000 1.25773 D44 -0.85361 0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 0.00000 0.00000 -1.95864 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08751 -0.00000 -0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 -0.00000 -0.00000 0.00000 0.00000 1.86189 D64 -1.28327 0.00000 -0.00000 0.00001 0.00001 -1.28326 D65 -2.25645 0.00000 -0.00000 0.00001 0.00000 -2.25645 D66 0.88158 0.00000 -0.00000 0.00001 0.00001 0.88159 D67 -0.17301 0.00000 -0.00000 0.00001 0.00000 -0.17300 D68 2.96503 0.00000 0.00000 0.00001 0.00001 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 -0.00000 0.00000 0.18416 D91 0.19219 0.00000 0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 0.00000 0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.761926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758479 -1.549771 2.613156 2 9 0 -3.555806 -0.925777 1.739885 3 9 0 -6.938354 -0.987067 -1.492552 4 8 0 -0.783354 0.307713 -1.220970 5 7 0 -2.204885 2.004743 0.785060 6 7 0 1.569473 -1.036505 0.238547 7 7 0 -1.995504 2.742862 -0.324597 8 7 0 -3.831063 3.466071 0.764892 9 7 0 8.697606 0.778788 -1.731837 10 6 0 -1.506805 -0.179101 -0.116114 11 6 0 -0.867424 -1.537317 0.291545 12 6 0 -1.388671 0.834269 1.047754 13 6 0 -2.976217 -0.397396 -0.489824 14 6 0 -0.783725 -2.490945 -0.902949 15 6 0 0.499032 -1.348833 0.899827 16 6 0 -3.934696 -0.765128 0.452716 17 6 0 -3.419995 -0.236711 -1.803082 18 6 0 2.669532 -0.932280 1.066360 19 6 0 -5.270006 -0.969418 0.152028 20 6 0 -4.751634 -0.432632 -2.158577 21 6 0 -3.307941 2.438364 1.413195 22 6 0 2.416822 -1.173167 2.389460 23 6 0 -5.651479 -0.795727 -1.169777 24 6 0 3.974364 -0.574138 0.479067 25 6 0 -2.994498 3.608086 -0.292227 26 6 0 5.158470 -0.666096 1.222943 27 6 0 4.034981 -0.132621 -0.849037 28 6 0 6.375831 -0.316986 0.660366 29 6 0 5.247865 0.217501 -1.423046 30 6 0 6.421635 0.126964 -0.666852 31 6 0 7.682352 0.488002 -1.256635 32 1 0 -1.519060 -1.968852 1.058443 33 1 0 -0.344498 1.144789 1.133294 34 1 0 -1.720152 0.407367 1.994164 35 1 0 -0.125940 -2.073300 -1.665883 36 1 0 -1.773975 -2.651235 -1.335298 37 1 0 -0.383419 -3.454986 -0.582205 38 1 0 -1.027226 1.242327 -1.341109 39 1 0 -2.694801 0.040885 -2.558926 40 1 0 -5.980315 -1.250630 0.919221 41 1 0 -5.092959 -0.308914 -3.179128 42 1 0 -3.676136 1.985226 2.323174 43 1 0 3.096201 -1.142910 3.228376 44 1 0 -3.115924 4.364880 -1.053823 45 1 0 5.135627 -1.024026 2.246410 46 1 0 3.118269 -0.065538 -1.422781 47 1 0 7.289902 -0.391358 1.238472 48 1 0 5.291617 0.561343 -2.450349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445787 0.000000 3 F 8.741551 4.679107 0.000000 4 O 4.530785 4.239651 6.295573 0.000000 5 N 4.975745 3.365208 6.045178 2.987443 0.000000 6 N 2.561234 5.341793 8.682297 3.077809 4.877874 7 N 5.885704 4.489492 6.301449 2.864043 1.349073 8 N 7.045470 4.507184 5.880625 4.817407 2.186399 9 N 9.345099 12.849299 15.737178 9.506393 11.256201 10 C 3.802520 2.863679 5.661194 1.407507 2.463455 11 C 2.834359 3.114332 6.351533 2.387238 3.818187 12 C 3.569928 2.876331 6.369412 2.406403 1.450939 13 C 4.990431 2.363622 4.129371 2.416693 2.826757 14 C 3.953124 4.137481 6.363077 2.816669 5.008022 15 C 1.744472 4.162497 7.821066 2.981013 4.309387 16 C 5.225807 1.351358 3.585428 3.726013 3.282512 17 C 6.219881 3.611907 3.610861 2.754474 3.633055 18 C 2.534955 6.261670 9.942964 4.323411 5.697823 19 C 6.537322 2.337023 2.342722 4.862739 4.317561 20 C 7.374197 4.107457 2.352176 4.144209 4.592573 21 C 5.820730 3.389042 5.775539 4.225167 1.341385 22 C 1.715217 6.012938 10.130349 5.046715 5.833814 23 C 7.481091 3.588160 1.340464 4.991878 4.852116 24 C 3.980968 7.643086 11.097081 5.128710 6.702789 25 C 7.009249 5.000046 6.173348 4.079728 2.086802 26 C 4.698244 8.733457 12.402020 6.498176 7.845007 27 C 4.972982 8.059258 11.025347 4.852687 6.795184 28 C 6.073532 10.008666 13.503763 7.428567 8.890145 29 C 6.290370 9.424215 12.245806 6.035277 7.975804 30 C 6.755828 10.317459 13.431759 7.228525 8.947120 31 C 8.189494 11.716403 14.696821 8.467701 10.209137 32 H 2.789255 2.387614 6.069615 3.304503 4.041603 33 H 3.266068 3.868810 7.410723 2.536897 2.078901 34 H 3.218253 2.282883 6.428940 3.350314 2.061191 35 H 4.400733 4.967901 6.900648 2.509854 5.192261 36 H 4.818384 3.950807 5.428167 3.122463 5.134173 37 H 3.891542 4.674723 7.063040 3.837430 5.915724 38 H 5.159532 4.537281 6.319381 0.973350 2.547304 39 H 6.419171 4.489492 4.494617 2.348394 3.908836 40 H 6.954872 2.580167 2.608440 5.832431 4.986915 41 H 8.326440 5.190380 2.590350 4.773606 5.422985 42 H 5.678566 2.971303 5.834069 4.872699 2.128557 43 H 2.451321 6.819966 11.090706 6.078810 6.631668 44 H 7.964975 5.999112 6.591418 4.682887 3.127575 45 H 4.423837 8.706734 12.639708 6.987888 8.074163 46 H 4.905134 7.435438 10.098998 3.924628 6.123447 47 H 6.774302 10.870437 14.500229 8.468472 9.802952 48 H 7.116546 9.901842 12.364755 6.203304 8.291491 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614984 10.962687 13.054605 0.000000 10 C 3.213162 2.969876 4.411987 10.375843 0.000000 11 C 2.488391 4.469019 5.834476 10.047299 1.555552 12 C 3.592384 2.427822 3.601621 10.462417 1.547728 13 C 4.647826 3.293982 4.151079 11.798481 1.531824 14 C 2.992649 5.403299 6.895941 10.063491 2.546876 15 C 1.296412 4.946099 6.476977 8.869557 2.534520 16 C 5.515015 4.082974 4.243965 12.912436 2.561572 17 C 5.450019 3.618417 4.524827 12.160286 2.551367 18 C 1.380677 6.099508 7.854561 6.862604 4.405374 19 C 6.840355 4.972983 4.703161 14.202089 3.854631 20 C 6.787287 4.587320 4.959235 13.510429 3.842506 21 C 6.102760 2.198893 1.322927 12.521125 3.526188 22 C 2.315838 6.493844 7.949705 7.761667 4.760348 23 C 7.360944 5.157722 5.021931 14.446150 4.320736 24 C 2.460718 6.876604 8.793729 5.387720 5.527522 25 C 6.533282 1.321987 1.355548 12.115391 4.072718 26 C 3.739938 8.074356 9.904359 4.831552 6.815873 27 C 2.842283 6.701506 8.799432 4.832192 5.590234 28 C 4.878188 8.967278 10.885915 3.509130 7.921987 29 C 4.226581 7.749221 9.887731 3.508719 6.891366 30 C 5.071181 8.820901 10.877378 2.595980 7.953436 31 C 6.475105 9.980681 12.062927 1.158064 9.283664 32 H 3.328744 4.933564 5.913537 10.941456 2.140781 33 H 3.036759 2.721232 4.204784 9.492238 2.159783 34 H 3.998573 3.302576 3.914425 11.070262 2.200621 35 H 2.752494 5.337578 7.093747 9.273280 2.810082 36 H 4.032739 5.492438 6.787035 11.026164 2.769338 37 H 3.215038 6.409251 7.848691 10.085213 3.494375 38 H 3.798847 2.054863 4.152323 9.743710 1.936768 39 H 5.212548 3.575182 4.906196 11.446201 2.725264 40 H 7.583433 5.777005 5.185593 15.052840 4.715123 41 H 7.523157 5.201530 5.603409 13.908898 4.717988 42 H 6.402574 3.226334 2.155260 13.077007 3.916687 43 H 3.358764 7.324500 8.677467 7.724789 5.770806 44 H 7.266232 2.101917 2.151048 12.364435 4.910838 45 H 4.092569 8.464783 10.136933 5.635981 7.100515 46 H 2.470133 5.936649 8.096382 5.651318 4.807451 47 H 5.842891 9.923975 11.780488 3.489070 8.902921 48 H 4.861855 7.898100 10.099432 3.487736 7.226026 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059517 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839908 4.494281 17 C 3.548895 3.660675 1.395495 3.583536 4.888896 18 C 3.671031 4.426065 5.880672 4.269965 2.216375 19 C 4.441250 4.372685 2.449622 4.853322 5.829662 20 C 4.723400 4.816131 2.436818 4.643011 6.145141 21 C 4.797944 2.527898 3.431189 6.002856 5.394391 22 C 3.914093 4.506856 6.162545 4.777028 2.434704 23 C 5.056936 5.074038 2.788912 5.161394 6.512908 24 C 4.940221 5.573971 7.020012 5.312582 3.585404 25 C 5.598250 3.473944 4.010395 6.516033 6.180355 26 C 6.159377 6.719140 8.317386 6.569564 4.720264 27 C 5.225674 5.826550 7.025385 5.365121 4.128029 28 C 7.354589 7.858941 9.422856 7.643906 5.971500 29 C 6.589079 7.108365 8.299670 6.632214 5.513669 30 C 7.537820 8.027516 9.414134 7.669837 6.301561 31 C 8.921740 9.365552 10.722734 8.981853 7.721682 32 H 1.094982 2.806173 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642764 34 H 2.721737 1.089870 2.897505 4.203614 3.034236 35 H 2.160695 4.172802 3.509395 1.090494 2.738305 36 H 2.170084 4.239827 2.690725 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722319 38 H 3.227618 2.450269 2.685507 3.766776 3.750383 39 H 3.735668 3.917088 2.133652 3.578357 4.908652 40 H 5.159246 5.044454 3.426079 5.644752 6.480120 41 H 5.604435 5.735429 3.423563 5.339640 6.999262 42 H 4.942134 2.860751 3.752297 6.229769 5.529367 43 H 4.948823 5.364552 7.159264 5.825707 3.494256 44 H 6.457685 4.457044 4.797592 7.243221 7.037839 45 H 6.334160 6.888868 8.583802 6.863602 4.839090 46 H 4.581571 5.217825 6.174407 4.623676 3.728506 47 H 8.291674 8.766764 10.410584 8.612631 6.866393 48 H 7.060888 7.545691 8.551019 6.972854 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634782 6.767559 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402603 4.184856 6.871079 4.129554 4.804626 22 C 6.652763 7.247261 1.368387 8.008429 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745876 1.475047 9.258594 9.117029 25 C 4.534746 4.152854 7.385250 5.131164 4.785206 26 C 9.126266 9.106660 2.508024 10.487706 10.473746 27 C 8.100023 7.516495 2.484482 9.396017 8.888728 28 C 10.322351 10.101150 3.778898 11.675170 11.479560 29 C 9.423559 8.688068 3.763899 10.701179 10.047570 30 C 10.454800 9.913675 4.266649 11.771451 11.286289 31 C 11.808812 11.139386 5.704548 13.109995 12.500603 32 H 2.766072 3.847362 4.314957 3.986232 4.812351 33 H 4.123165 4.470965 3.661021 5.449163 5.722545 34 H 2.941940 4.209914 4.682393 4.229712 5.209677 35 H 4.550429 3.773948 4.072069 5.566397 4.932706 36 H 3.379809 2.959414 5.335496 4.154862 3.803477 37 H 4.573616 4.590057 4.289793 5.531353 5.540836 38 H 3.962458 2.850669 4.918419 5.012231 4.164728 39 H 3.355144 1.083635 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839271 2.167378 8.869556 3.400619 1.083205 42 H 3.336153 4.693464 7.096403 3.998026 5.204693 43 H 7.568389 8.282365 2.213758 8.915572 9.545274 44 H 5.408977 4.672097 8.125675 5.877830 5.187693 45 H 9.249601 9.498258 2.735426 10.614453 10.840276 46 H 7.331524 6.551551 2.673655 8.582551 7.912745 47 H 11.258273 11.134489 4.655109 12.620055 12.511604 48 H 9.762795 8.772002 4.633949 10.984693 10.096535 21 22 23 24 25 21 C 0.000000 22 C 6.838798 0.000000 23 C 4.756392 8.826557 0.000000 24 C 7.935976 2.536607 9.768553 0.000000 25 C 2.091640 7.702870 5.217588 8.164001 0.000000 26 C 9.019645 3.022337 11.072349 1.401398 9.329269 27 C 8.102231 3.766834 9.714427 1.400883 7.982261 28 C 10.096244 4.404154 12.175172 2.421992 10.203758 29 C 9.283227 4.948127 10.949268 2.422092 8.983950 30 C 10.214392 5.202875 12.118761 2.791740 10.046000 31 C 11.476866 6.616593 13.395767 4.229655 11.165130 32 H 4.769644 4.230353 4.839222 5.697246 5.924818 33 H 3.245562 3.817821 6.101949 4.694176 3.888758 34 H 2.642640 4.446223 5.187802 5.973807 4.134748 35 H 6.321469 4.870491 5.692969 4.864236 6.511045 36 H 5.984253 5.798386 4.301784 6.375708 6.461948 37 H 6.875029 4.677482 5.930375 5.330653 7.535835 38 H 3.770724 5.622564 5.056357 5.623921 3.250712 39 H 4.679914 7.217281 3.372181 7.354279 4.237059 40 H 4.581950 8.525227 2.163095 9.987342 5.830080 41 H 5.641211 9.388978 2.141594 9.781057 5.299116 42 H 1.081186 6.863234 4.882252 8.275338 3.152559 43 H 7.558666 1.079931 9.797254 2.941661 8.489005 44 H 3.136003 8.552043 5.751031 8.775866 1.080514 45 H 9.163855 2.726648 11.317425 2.162043 9.695363 46 H 7.457108 4.031384 8.803731 2.146765 7.220775 47 H 10.970512 5.067831 13.169758 3.406303 11.140353 48 H 9.612626 5.890393 11.101030 3.406751 9.088445 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531879 8.391884 33 H 5.793963 4.974057 6.893713 6.218461 7.075101 34 H 7.004466 6.441811 8.237029 7.763158 8.570199 35 H 6.184701 4.663339 7.125244 5.846753 6.979252 36 H 7.651416 6.350105 8.709233 7.585748 8.679471 37 H 6.461347 5.534579 7.555031 6.775362 7.690662 38 H 6.962706 5.268638 7.825766 6.358753 7.562022 39 H 8.745069 6.945775 9.631629 8.025420 9.311109 40 H 11.158246 10.231462 12.394073 11.563461 12.578622 41 H 11.162330 9.422297 12.094418 10.502075 11.793532 42 H 9.289257 8.602879 10.445437 9.838537 10.693847 43 H 2.915831 4.304333 4.246505 5.302461 5.276731 44 H 9.947864 8.450141 10.721555 9.342914 10.443884 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400801 3.328658 0.000000 34 H 9.948934 2.561724 1.782501 0.000000 35 H 8.227830 3.061641 4.270745 4.700124 0.000000 36 H 9.964091 2.502123 4.748383 4.521422 1.777446 37 H 9.003260 2.487971 4.909417 4.831387 1.774742 38 H 8.742591 4.038741 2.568716 3.507328 3.451258 39 H 10.468103 4.301950 4.513870 4.670640 3.444758 40 H 13.943660 4.520843 6.127502 4.696109 6.452384 41 H 12.943710 5.786636 6.577091 6.217060 5.484000 42 H 12.002999 4.678382 3.636201 2.534514 6.707318 43 H 6.618760 5.166374 4.632639 5.208060 5.933093 44 H 11.474933 6.864970 4.778417 5.186551 7.124942 45 H 4.587305 6.825601 5.997879 7.008154 6.640113 46 H 4.600529 5.593202 4.470925 5.942177 3.822970 47 H 2.674482 8.950906 7.788124 9.076899 8.139958 48 H 2.673190 8.068385 6.704380 8.303150 6.075085 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964530 4.801580 0.000000 39 H 3.097208 4.633684 2.389006 0.000000 40 H 4.973715 6.199895 5.988073 4.955817 0.000000 41 H 4.461147 6.230694 4.723860 2.501634 4.297755 42 H 6.204789 6.991360 4.582095 5.345876 4.213204 43 H 6.842570 5.654554 6.600924 8.272239 9.366266 44 H 7.148841 8.296946 3.767696 4.597784 6.605421 45 H 7.951040 6.661118 7.482473 9.248832 11.197184 46 H 5.534215 4.945376 4.347679 5.924014 9.469617 47 H 9.689438 8.460529 8.859897 10.691182 13.301839 48 H 7.841338 7.199090 6.451506 8.004095 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127462 0.000000 43 H 10.431395 7.514597 0.000000 44 H 5.501813 4.169017 9.341492 0.000000 45 H 11.600510 9.311749 2.266638 10.393264 0.000000 46 H 8.400492 8.025071 4.774356 7.657017 4.295509 47 H 13.147519 11.272920 4.702305 11.668660 2.461120 48 H 10.446430 10.258390 6.322361 9.332949 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909946253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2254 2122. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000858 -0.000003251 -0.000001953 2 9 0.000000530 -0.000002437 -0.000000184 3 9 -0.000000375 0.000001273 0.000000676 4 8 -0.000000306 0.000001519 0.000000692 5 7 -0.000000140 -0.000001302 0.000002933 6 7 0.000000006 -0.000000259 -0.000001587 7 7 -0.000000164 0.000000258 0.000004342 8 7 -0.000000283 -0.000001215 0.000005345 9 7 -0.000000589 0.000002698 -0.000001193 10 6 -0.000000146 0.000000052 0.000000308 11 6 0.000000164 -0.000000418 -0.000001558 12 6 0.000000291 -0.000001237 0.000001566 13 6 -0.000000181 0.000000305 0.000000479 14 6 -0.000000037 0.000001037 -0.000002721 15 6 0.000000516 -0.000000990 -0.000001749 16 6 0.000000253 -0.000000811 0.000000103 17 6 -0.000000358 0.000001893 0.000000816 18 6 0.000000227 -0.000001219 -0.000001767 19 6 0.000000175 -0.000000622 0.000000317 20 6 -0.000000547 0.000002271 0.000000755 21 6 0.000000513 -0.000002050 0.000003956 22 6 0.000000656 -0.000002661 -0.000001840 23 6 -0.000000244 0.000000956 0.000000729 24 6 0.000000237 -0.000000317 -0.000001631 25 6 -0.000000333 0.000000048 0.000005109 26 6 0.000000461 -0.000001125 -0.000002038 27 6 -0.000000216 0.000001374 -0.000001192 28 6 0.000000157 -0.000000381 -0.000001903 29 6 -0.000000420 0.000002103 -0.000001042 30 6 -0.000000249 0.000001245 -0.000001390 31 6 -0.000000204 0.000002160 -0.000001383 32 1 0.000000409 -0.000001438 -0.000001890 33 1 0.000000189 -0.000001458 0.000001668 34 1 0.000000460 -0.000002595 0.000000999 35 1 -0.000000290 0.000001994 -0.000002386 36 1 -0.000000157 0.000001483 -0.000002669 37 1 0.000000103 0.000000655 -0.000004015 38 1 -0.000000440 0.000001512 0.000001844 39 1 -0.000000689 0.000002929 0.000000850 40 1 0.000000340 -0.000001605 0.000000133 41 1 -0.000000831 0.000003497 0.000001031 42 1 0.000000401 -0.000003170 0.000003447 43 1 0.000000928 -0.000003721 -0.000002094 44 1 -0.000000629 0.000001077 0.000006228 45 1 0.000000661 -0.000002371 -0.000002476 46 1 -0.000000365 0.000001944 -0.000000790 47 1 0.000000345 -0.000000983 -0.000002276 48 1 -0.000000684 0.000003356 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000083 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= 4.68D-11 DEPred=-1.76D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.19405557D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82199 0.00000 0.00000 0.00000 0.00000 -0.82199 D7 1.30000 -0.00000 0.00000 0.00000 0.00000 1.30000 D8 3.02898 -0.00000 0.00000 -0.00002 -0.00002 3.02896 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 -0.00001 -0.00001 -1.01978 D11 1.05770 -0.00000 0.00000 -0.00001 -0.00001 1.05769 D12 3.12696 0.00000 0.00000 -0.00001 -0.00001 3.12695 D13 1.96669 -0.00000 0.00000 -0.00003 -0.00003 1.96666 D14 -2.23903 -0.00000 0.00000 -0.00003 -0.00003 -2.23906 D15 -0.16977 0.00000 0.00000 -0.00003 -0.00003 -0.16980 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00002 0.00002 -3.01908 D19 0.12976 -0.00000 0.00000 0.00002 0.00002 0.12978 D20 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00002 -0.00002 -0.92973 D31 1.22383 -0.00000 0.00000 -0.00002 -0.00002 1.22381 D32 -3.00988 -0.00000 0.00000 -0.00002 -0.00002 -3.00990 D33 -2.99580 -0.00000 0.00000 -0.00002 -0.00002 -2.99582 D34 -0.84226 -0.00000 0.00000 -0.00002 -0.00002 -0.84228 D35 1.20721 -0.00000 0.00000 -0.00002 -0.00002 1.20719 D36 1.16423 -0.00000 0.00000 -0.00002 -0.00002 1.16421 D37 -2.96542 -0.00000 0.00000 -0.00002 -0.00002 -2.96543 D38 -0.91594 -0.00000 0.00000 -0.00002 -0.00002 -0.91596 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04300 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 -0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95864 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00001 -0.00001 1.05286 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03936 D63 1.86189 -0.00000 0.00000 -0.00001 -0.00001 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00002 -0.00002 -1.28327 D65 -2.25645 -0.00000 0.00000 -0.00001 -0.00001 -2.25646 D66 0.88159 -0.00000 0.00000 -0.00002 -0.00002 0.88157 D67 -0.17300 -0.00000 0.00000 -0.00001 -0.00001 -0.17301 D68 2.96504 -0.00000 0.00000 -0.00002 -0.00002 2.96502 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18416 -0.00000 0.00000 -0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.580279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758492 -1.549733 2.613171 2 9 0 -3.555816 -0.925806 1.739874 3 9 0 -6.938333 -0.987082 -1.492598 4 8 0 -0.783345 0.307745 -1.220935 5 7 0 -2.204917 2.004747 0.785085 6 7 0 1.569480 -1.036493 0.238554 7 7 0 -1.995518 2.742881 -0.324559 8 7 0 -3.831128 3.466039 0.764878 9 7 0 8.697620 0.778720 -1.731877 10 6 0 -1.506805 -0.179084 -0.116092 11 6 0 -0.867417 -1.537297 0.291564 12 6 0 -1.388695 0.834280 1.047784 13 6 0 -2.976211 -0.397388 -0.489821 14 6 0 -0.783718 -2.490924 -0.902931 15 6 0 0.499040 -1.348809 0.899841 16 6 0 -3.934696 -0.765144 0.452704 17 6 0 -3.419977 -0.236687 -1.803081 18 6 0 2.669543 -0.932265 1.066363 19 6 0 -5.270000 -0.969442 0.152000 20 6 0 -4.751611 -0.432616 -2.158592 21 6 0 -3.308003 2.438338 1.413188 22 6 0 2.416835 -1.173135 2.389467 23 6 0 -5.651462 -0.795735 -1.169806 24 6 0 3.974375 -0.574138 0.479062 25 6 0 -2.994533 3.608081 -0.292214 26 6 0 5.158484 -0.666096 1.222934 27 6 0 4.034990 -0.132638 -0.849049 28 6 0 6.375845 -0.317002 0.660348 29 6 0 5.247875 0.217467 -1.423066 30 6 0 6.421647 0.126930 -0.666875 31 6 0 7.682366 0.487950 -1.256668 32 1 0 -1.519050 -1.968837 1.058463 33 1 0 -0.344527 1.144809 1.133341 34 1 0 -1.720186 0.407369 1.994187 35 1 0 -0.125941 -2.073275 -1.665869 36 1 0 -1.773969 -2.651221 -1.335274 37 1 0 -0.383403 -3.454962 -0.582190 38 1 0 -1.027221 1.242358 -1.341071 39 1 0 -2.694779 0.040927 -2.558915 40 1 0 -5.980314 -1.250673 0.919181 41 1 0 -5.092927 -0.308885 -3.179145 42 1 0 -3.676217 1.985183 2.323151 43 1 0 3.096217 -1.142873 3.228380 44 1 0 -3.115952 4.364880 -1.053807 45 1 0 5.135641 -1.024013 2.246406 46 1 0 3.118277 -0.065556 -1.422790 47 1 0 7.289917 -0.391374 1.238452 48 1 0 5.291626 0.561296 -2.450374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445806 0.000000 3 F 8.741569 4.679107 0.000000 4 O 4.530768 4.239651 6.295574 0.000000 5 N 4.975744 3.365218 6.045172 2.987441 0.000000 6 N 2.561234 5.341804 8.682293 3.077803 4.877901 7 N 5.885692 4.489508 6.301457 2.864043 1.349073 8 N 7.045479 4.507185 5.880579 4.817392 2.186400 9 N 9.345100 12.849326 15.737165 9.506397 11.256268 10 C 3.802516 2.863678 5.661194 1.407507 2.463453 11 C 2.834360 3.114324 6.351534 2.387237 3.818187 12 C 3.569925 2.876335 6.369409 2.406403 1.450939 13 C 4.990437 2.363621 4.129371 2.416693 2.826754 14 C 3.953129 4.137455 6.363060 2.816678 5.008020 15 C 1.744473 4.162505 7.821070 2.981002 4.309396 16 C 5.225822 1.351358 3.585428 3.726013 3.282515 17 C 6.219886 3.611906 3.610862 2.754474 3.633043 18 C 2.534955 6.261689 9.942965 4.323400 5.697852 19 C 6.537341 2.337023 2.342722 4.862739 4.317561 20 C 7.374206 4.107456 2.352177 4.144209 4.592562 21 C 5.820743 3.389041 5.775499 4.225155 1.341385 22 C 1.715217 6.012961 10.130360 5.046698 5.833830 23 C 7.481106 3.588160 1.340464 4.991879 4.852111 24 C 3.980968 7.643108 11.097078 5.128704 6.702831 25 C 7.009244 5.000056 6.173330 4.079718 2.086802 26 C 4.698244 8.733481 12.402020 6.498168 7.845049 27 C 4.972983 8.059279 11.025337 4.852689 6.795237 28 C 6.073532 10.008692 13.503759 7.428562 8.890195 29 C 6.290371 9.424237 12.245793 6.035281 7.975864 30 C 6.755829 10.317483 13.431750 7.228526 8.947178 31 C 8.189495 11.716429 14.696809 8.467704 10.209201 32 H 2.789258 2.387603 6.069628 3.304503 4.041599 33 H 3.266053 3.868812 7.410721 2.536899 2.078901 34 H 3.218266 2.282886 6.428936 3.350314 2.061191 35 H 4.400739 4.967878 6.900617 2.509860 5.192262 36 H 4.818387 3.950768 5.428145 3.122481 5.134168 37 H 3.891549 4.674699 7.063029 3.837436 5.915723 38 H 5.159513 4.537285 6.319384 0.973350 2.547301 39 H 6.419171 4.489492 4.494617 2.348396 3.908822 40 H 6.954894 2.580168 2.608440 5.832431 4.986919 41 H 8.326448 5.190380 2.590350 4.773606 5.422971 42 H 5.678590 2.971290 5.834012 4.872685 2.128557 43 H 2.451321 6.819993 11.090721 6.078791 6.631683 44 H 7.964967 5.999124 6.591406 4.682877 3.127576 45 H 4.423837 8.706759 12.639713 6.987877 8.074196 46 H 4.905135 7.435455 10.098985 3.924634 6.123501 47 H 6.774301 10.870463 14.500228 8.468466 9.803001 48 H 7.116547 9.901863 12.364737 6.203312 8.291557 6 7 8 9 10 6 N 0.000000 7 N 5.225895 0.000000 8 N 7.050984 2.253730 0.000000 9 N 7.614984 10.962740 13.054693 0.000000 10 C 3.213169 2.969879 4.411973 10.375859 0.000000 11 C 2.488390 4.469020 5.834465 10.047298 1.555552 12 C 3.592415 2.427822 3.601621 10.462474 1.547729 13 C 4.647827 3.293989 4.151051 11.798486 1.531824 14 C 2.992641 5.403303 6.895919 10.063474 2.546875 15 C 1.296411 4.946100 6.476985 8.869557 2.534520 16 C 5.515019 4.082987 4.243947 12.912448 2.561571 17 C 5.450013 3.618417 4.524781 12.160275 2.551367 18 C 1.380677 6.099521 7.854597 6.862604 4.405379 19 C 6.840356 4.972996 4.703134 14.202094 3.854630 20 C 6.787280 4.587321 4.959181 13.510412 3.842505 21 C 6.102791 2.198893 1.322927 12.521212 3.526175 22 C 2.315838 6.493841 7.949734 7.761668 4.760348 23 C 7.360941 5.157730 5.021886 14.446142 4.320736 24 C 2.460718 6.876630 8.793782 5.387720 5.527532 25 C 6.533299 1.321987 1.355549 12.115460 4.072711 26 C 3.739939 8.074379 9.904417 4.831552 6.815882 27 C 2.842283 6.701546 8.799491 4.832192 5.590248 28 C 4.878188 8.967310 10.885983 3.509129 7.921998 29 C 4.226581 7.749269 9.887801 3.508720 6.891381 30 C 5.071181 8.820943 10.877452 2.595981 7.953449 31 C 6.475105 9.980730 12.063010 1.158064 9.283680 32 H 3.328743 4.933564 5.913524 10.941454 2.140781 33 H 3.036798 2.721227 4.204790 9.492309 2.159784 34 H 3.998611 3.302576 3.914427 11.070327 2.200622 35 H 2.752489 5.337582 7.093725 9.273266 2.810081 36 H 4.032733 5.492446 6.787003 11.026150 2.769340 37 H 3.215022 6.409255 7.848672 10.085179 3.494375 38 H 3.798846 2.054863 4.152310 9.743727 1.936769 39 H 5.212540 3.575173 4.906147 11.446183 2.725265 40 H 7.583437 5.777020 5.185574 15.052851 4.715122 41 H 7.523148 5.201527 5.603348 13.908871 4.717988 42 H 6.402609 3.226333 2.155260 13.077104 3.916670 43 H 3.358765 7.324494 8.677500 7.724791 5.770805 44 H 7.266244 2.101917 2.151048 12.364498 4.910832 45 H 4.092570 8.464796 10.136984 5.635981 7.100521 46 H 2.470133 5.936693 8.096437 5.651319 4.807467 47 H 5.842891 9.924004 11.780559 3.489069 8.902931 48 H 4.861856 7.898156 10.099507 3.487737 7.226044 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902341 3.059506 0.000000 15 C 1.507560 2.889863 3.861830 2.489957 0.000000 16 C 3.167078 3.065028 1.393661 3.839886 4.494287 17 C 3.548899 3.660670 1.395495 3.583534 4.888896 18 C 3.671030 4.426095 5.880675 4.269959 2.216375 19 C 4.441247 4.372685 2.449622 4.853299 5.829667 20 C 4.723404 4.816127 2.436818 4.643004 6.145141 21 C 4.797934 2.527897 3.431162 6.002836 5.394403 22 C 3.914093 4.506871 6.162550 4.777027 2.434704 23 C 5.056936 5.074036 2.788912 5.161378 6.512911 24 C 4.940221 5.574011 7.020015 5.312572 3.585404 25 C 5.598244 3.473944 4.010383 6.516022 6.180357 26 C 6.159377 6.719178 8.317391 6.569556 4.720264 27 C 5.225674 5.826600 7.025388 5.365107 4.128030 28 C 7.354588 7.858985 9.422861 7.643895 5.971500 29 C 6.589078 7.108419 8.299674 6.632197 5.513669 30 C 7.537819 8.027568 9.414138 7.669822 6.301561 31 C 8.921740 9.365607 10.722739 8.981837 7.721682 32 H 1.094982 2.806166 2.643852 2.158785 2.117140 33 H 2.859318 1.092719 3.455255 4.190209 2.642775 34 H 2.721740 1.089870 2.897504 4.203613 3.034258 35 H 2.160695 4.172809 3.509377 1.090494 2.738306 36 H 2.170084 4.239825 2.690713 1.092343 3.443630 37 H 2.162210 4.697342 4.009980 1.092015 2.722316 38 H 3.227618 2.450269 2.685509 3.766784 3.750374 39 H 3.735676 3.917083 2.133653 3.578367 4.908650 40 H 5.159241 5.044455 3.426079 5.644725 6.480127 41 H 5.604440 5.735424 3.423563 5.339637 6.999262 42 H 4.942122 2.860751 3.752261 6.229742 5.529384 43 H 4.948824 5.364566 7.159270 5.825707 3.494256 44 H 6.457680 4.457044 4.797584 7.243212 7.037837 45 H 6.334160 6.888897 8.583807 6.863597 4.839090 46 H 4.581571 5.217877 6.174409 4.623660 3.728506 47 H 8.291673 8.766806 10.410589 8.612620 6.866393 48 H 7.060888 7.545749 8.551022 6.972836 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634793 6.767554 0.000000 19 C 1.383907 2.789598 7.992108 0.000000 20 C 2.756228 1.392130 8.107003 2.428115 0.000000 21 C 3.402582 4.184816 6.871121 4.129527 4.804581 22 C 6.652777 7.247259 1.368388 8.008444 8.521727 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911420 7.745869 1.475047 9.258601 9.117021 25 C 4.534744 4.152827 7.385271 5.131160 4.785178 26 C 9.126279 9.106654 2.508025 10.487716 10.473739 27 C 8.100032 7.516484 2.484482 9.396019 8.888715 28 C 10.322364 10.101141 3.778898 11.675179 11.479550 29 C 9.423568 8.688056 3.763899 10.701181 10.047553 30 C 10.454811 9.913664 4.266649 11.771457 11.286275 31 C 11.808823 11.139375 5.704549 13.110001 12.500587 32 H 2.766074 3.847376 4.314957 3.986238 4.812366 33 H 4.123166 4.470962 3.661057 5.449163 5.722542 34 H 2.941939 4.209910 4.682435 4.229709 5.209672 35 H 4.550403 3.773931 4.072066 5.566367 4.932683 36 H 3.379777 2.959419 5.335491 4.154828 3.803473 37 H 4.573599 4.590060 4.289779 5.531335 5.540835 38 H 3.962462 2.850669 4.918413 5.012235 4.164729 39 H 3.355144 1.083635 6.547190 3.873198 2.148269 40 H 2.153577 3.872235 8.656967 1.082684 3.413447 41 H 3.839270 2.167378 8.869548 3.400619 1.083205 42 H 3.336118 4.693416 7.096456 3.997981 5.204637 43 H 7.568407 8.282364 2.213758 8.915592 9.545278 44 H 5.408979 4.672073 8.125689 5.877830 5.187668 45 H 9.249616 9.498254 2.735427 10.614466 10.840273 46 H 7.331530 6.551540 2.673655 8.582550 7.912729 47 H 11.258288 11.134482 4.655109 12.620066 12.511595 48 H 9.762803 8.771989 4.633949 10.984692 10.096515 21 22 23 24 25 21 C 0.000000 22 C 6.838832 0.000000 23 C 4.756353 8.826566 0.000000 24 C 7.936033 2.536607 9.768552 0.000000 25 C 2.091640 7.702879 5.217571 8.164037 0.000000 26 C 9.019706 3.022338 11.072351 1.401398 9.329306 27 C 8.102295 3.766835 9.714420 1.400883 7.982308 28 C 10.096315 4.404155 12.175170 2.421992 10.203805 29 C 9.283300 4.948128 10.949259 2.422093 8.984007 30 C 10.214468 5.202876 12.118755 2.791739 10.046055 31 C 11.476949 6.616595 13.395759 4.229656 11.165194 32 H 4.769630 4.230355 4.839234 5.697245 5.924812 33 H 3.245569 3.817831 6.101947 4.694228 3.888759 34 H 2.642642 4.446255 5.187798 5.973858 4.134748 35 H 6.321452 4.870494 5.692941 4.864229 6.511033 36 H 5.984222 5.798385 4.301762 6.375700 6.461936 37 H 6.875013 4.677479 5.930365 5.330631 7.535825 38 H 3.770713 5.622547 5.056359 5.623922 3.250702 39 H 4.679874 7.217273 3.372181 7.354265 4.237024 40 H 4.581931 8.525249 2.163095 9.987354 5.830082 41 H 5.641162 9.388977 2.141594 9.781043 5.299081 42 H 1.081186 6.863283 4.882197 8.275406 3.152559 43 H 7.558705 1.079931 9.797267 2.941662 8.489015 44 H 3.136003 8.552045 5.751019 8.775894 1.080514 45 H 9.163910 2.726648 11.317430 2.162044 9.695391 46 H 7.457167 4.031384 8.803721 2.146765 7.220821 47 H 10.970584 5.067832 13.169758 3.406303 11.140399 48 H 9.612701 5.890394 11.101017 3.406752 9.088509 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805412 6.152852 8.075668 7.531878 8.391883 33 H 5.794008 4.974124 6.893766 6.218532 7.075166 34 H 7.004517 6.441867 8.237084 7.763218 8.570259 35 H 6.184697 4.663327 7.125237 5.846738 6.979240 36 H 7.651409 6.350094 8.709223 7.585735 8.679459 37 H 6.461328 5.534551 7.555007 6.775331 7.690633 38 H 6.962705 5.268650 7.825769 6.358769 7.562033 39 H 8.745056 6.945759 9.631614 8.025402 9.311092 40 H 11.158262 10.231469 12.394088 11.563468 12.578633 41 H 11.162317 9.422276 12.094400 10.502050 11.793509 42 H 9.289332 8.602949 10.445521 9.838617 10.693934 43 H 2.915832 4.304335 4.246506 5.302463 5.276732 44 H 9.947892 8.450181 10.721593 9.342964 10.443933 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400870 3.328648 0.000000 34 H 9.948997 2.561716 1.782501 0.000000 35 H 8.227817 3.061641 4.270764 4.700130 0.000000 36 H 9.964078 2.502121 4.748390 4.521413 1.777446 37 H 9.003228 2.487972 4.909425 4.831388 1.774742 38 H 8.742605 4.038741 2.568716 3.507328 3.451264 39 H 10.468085 4.301966 4.513867 4.670636 3.444751 40 H 13.943671 4.520845 6.127503 4.696108 6.452352 41 H 12.943685 5.786654 6.577087 6.217054 5.483979 42 H 12.003092 4.678362 3.636211 2.534516 6.707296 43 H 6.618762 5.166376 4.632644 5.208092 5.933096 44 H 11.474990 6.864965 4.778417 5.186552 7.124930 45 H 4.587305 6.825600 5.997912 7.008198 6.640112 46 H 4.600529 5.593201 4.470996 5.942232 3.822953 47 H 2.674482 8.950904 7.788174 9.076954 8.139952 48 H 2.673191 8.068384 6.704456 8.303212 6.075067 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964547 4.801585 0.000000 39 H 3.097233 4.633696 2.389003 0.000000 40 H 4.973675 6.199873 5.988078 4.955817 0.000000 41 H 4.461152 6.230697 4.723859 2.501633 4.297755 42 H 6.204745 6.991338 4.582084 5.345832 4.213165 43 H 6.842570 5.654552 6.600905 8.272231 9.366292 44 H 7.148833 8.296938 3.767686 4.597750 6.605428 45 H 7.951035 6.661105 7.482466 9.248821 11.197203 46 H 5.534203 4.945346 4.347697 5.923997 9.469620 47 H 9.689428 8.460506 8.859898 10.691167 13.301856 48 H 7.841324 7.199056 6.451529 8.004076 11.903520 41 42 43 44 45 41 H 0.000000 42 H 6.127404 0.000000 43 H 10.431394 7.514654 0.000000 44 H 5.501779 4.169017 9.341494 0.000000 45 H 11.600501 9.311820 2.266639 10.393284 0.000000 46 H 8.400469 8.025133 4.774357 7.657057 4.295509 47 H 13.147502 11.273007 4.702307 11.668698 2.461119 48 H 10.446400 10.258470 6.322363 9.333007 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894095 0.0617286 0.0598151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905997545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000002 -0.000002 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000570 -0.000003043 -0.000002029 2 9 0.000000463 -0.000002374 -0.000000086 3 9 -0.000000236 0.000001311 0.000000762 4 8 -0.000000322 0.000001247 0.000000650 5 7 0.000000085 -0.000001298 0.000002891 6 7 0.000000435 -0.000000122 -0.000001397 7 7 -0.000000459 0.000000077 0.000003187 8 7 0.000000363 -0.000001242 0.000005140 9 7 -0.000000326 0.000002889 -0.000001293 10 6 0.000000369 -0.000000083 0.000000303 11 6 0.000000133 -0.000000378 -0.000001490 12 6 0.000000371 -0.000001448 0.000001485 13 6 -0.000000119 0.000000435 0.000000429 14 6 -0.000000064 0.000000918 -0.000002788 15 6 0.000000125 -0.000001214 -0.000001666 16 6 0.000000013 -0.000000967 0.000000555 17 6 -0.000000679 0.000001949 0.000000392 18 6 0.000000456 -0.000000932 -0.000001709 19 6 0.000000022 -0.000000525 0.000000129 20 6 -0.000000577 0.000002212 0.000000906 21 6 -0.000000101 -0.000001599 0.000004304 22 6 0.000000925 -0.000002916 -0.000002169 23 6 -0.000000192 0.000000996 0.000000558 24 6 -0.000000007 -0.000000317 -0.000001669 25 6 -0.000000464 0.000000183 0.000005918 26 6 0.000000262 -0.000001153 -0.000002129 27 6 -0.000000242 0.000001261 -0.000001008 28 6 0.000000253 -0.000000241 -0.000002045 29 6 -0.000000283 0.000002071 -0.000000826 30 6 0.000000078 0.000001390 -0.000001569 31 6 -0.000000885 0.000001856 -0.000001076 32 1 0.000000426 -0.000001410 -0.000001936 33 1 0.000000221 -0.000001383 0.000001650 34 1 0.000000396 -0.000002673 0.000001049 35 1 -0.000000243 0.000002050 -0.000002414 36 1 -0.000000149 0.000001465 -0.000002671 37 1 0.000000110 0.000000693 -0.000004016 38 1 -0.000000512 0.000001635 0.000001933 39 1 -0.000000575 0.000002843 0.000000873 40 1 0.000000367 -0.000001560 0.000000175 41 1 -0.000000784 0.000003449 0.000001103 42 1 0.000000423 -0.000003179 0.000003627 43 1 0.000000954 -0.000003724 -0.000002149 44 1 -0.000000547 0.000000919 0.000006275 45 1 0.000000657 -0.000002420 -0.000002495 46 1 -0.000000353 0.000001945 -0.000000778 47 1 0.000000344 -0.000000993 -0.000002300 48 1 -0.000000701 0.000003400 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006275 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 0.000000575 RMS 0.000000155 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= -3.96D-11 DEPred=-2.58D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.08793511D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24827 0.75173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13214 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 0.00000 -0.00000 2.11558 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82199 -0.00000 -0.00000 -0.00000 -0.00000 -0.82199 D7 1.30000 -0.00000 -0.00000 -0.00000 -0.00000 1.30000 D8 3.02896 0.00000 0.00001 0.00000 0.00001 3.02898 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 0.00001 0.00000 0.00001 -1.01977 D11 1.05769 0.00000 0.00001 0.00000 0.00001 1.05770 D12 3.12695 0.00000 0.00001 0.00000 0.00001 3.12696 D13 1.96666 0.00000 0.00002 0.00000 0.00003 1.96669 D14 -2.23906 0.00000 0.00002 0.00001 0.00003 -2.23903 D15 -0.16980 0.00000 0.00002 0.00001 0.00003 -0.16977 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01908 -0.00000 -0.00001 -0.00000 -0.00001 -3.01910 D19 0.12978 -0.00000 -0.00001 -0.00000 -0.00002 0.12976 D20 -0.00441 -0.00000 0.00000 -0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00001 -0.00000 0.00001 -0.92972 D31 1.22381 0.00000 0.00001 -0.00000 0.00001 1.22382 D32 -3.00990 0.00000 0.00001 -0.00000 0.00001 -3.00989 D33 -2.99582 0.00000 0.00001 -0.00000 0.00001 -2.99581 D34 -0.84228 0.00000 0.00001 -0.00001 0.00001 -0.84227 D35 1.20719 0.00000 0.00001 -0.00000 0.00001 1.20720 D36 1.16421 0.00000 0.00001 -0.00000 0.00001 1.16422 D37 -2.96543 0.00000 0.00001 -0.00000 0.00001 -2.96542 D38 -0.91596 0.00000 0.00001 -0.00000 0.00001 -0.91595 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04300 0.00000 0.00001 -0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00001 -0.00000 0.00001 0.09974 D50 1.18182 0.00000 0.00001 -0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00001 -0.00000 0.00001 -1.95864 D52 -0.93701 0.00000 0.00001 -0.00000 0.00001 -0.93700 D53 2.20572 0.00000 0.00001 -0.00000 0.00001 2.20572 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 -0.00000 0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 -0.00000 0.00000 3.11857 D59 1.02634 0.00000 0.00000 -0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03936 0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00001 -0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00001 -0.00000 0.00001 -1.28327 D65 -2.25646 0.00000 0.00001 -0.00000 0.00000 -2.25646 D66 0.88157 0.00000 0.00001 -0.00000 0.00001 0.88158 D67 -0.17301 0.00000 0.00001 -0.00000 0.00001 -0.17301 D68 2.96502 0.00000 0.00001 -0.00000 0.00001 2.96503 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 -0.00000 0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18417 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 -0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13353 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.113980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758485 -1.549751 2.613163 2 9 0 -3.555812 -0.925790 1.739878 3 9 0 -6.938343 -0.987077 -1.492577 4 8 0 -0.783349 0.307729 -1.220953 5 7 0 -2.204903 2.004745 0.785071 6 7 0 1.569476 -1.036499 0.238551 7 7 0 -1.995515 2.742868 -0.324582 8 7 0 -3.831090 3.466062 0.764892 9 7 0 8.697613 0.778755 -1.731857 10 6 0 -1.506805 -0.179093 -0.116104 11 6 0 -0.867421 -1.537307 0.291554 12 6 0 -1.388684 0.834274 1.047768 13 6 0 -2.976214 -0.397393 -0.489823 14 6 0 -0.783722 -2.490935 -0.902940 15 6 0 0.499036 -1.348821 0.899834 16 6 0 -3.934696 -0.765136 0.452709 17 6 0 -3.419985 -0.236702 -1.803083 18 6 0 2.669537 -0.932273 1.066361 19 6 0 -5.270003 -0.969430 0.152012 20 6 0 -4.751621 -0.432628 -2.158587 21 6 0 -3.307967 2.438357 1.413197 22 6 0 2.416828 -1.173150 2.389464 23 6 0 -5.651470 -0.795733 -1.169793 24 6 0 3.974369 -0.574138 0.479064 25 6 0 -2.994516 3.608085 -0.292219 26 6 0 5.158477 -0.666099 1.222938 27 6 0 4.034985 -0.132627 -0.849042 28 6 0 6.375838 -0.316996 0.660356 29 6 0 5.247869 0.217487 -1.423055 30 6 0 6.421641 0.126947 -0.666863 31 6 0 7.682359 0.487977 -1.256652 32 1 0 -1.519055 -1.968844 1.058453 33 1 0 -0.344514 1.144799 1.133319 34 1 0 -1.720172 0.407367 1.994174 35 1 0 -0.125940 -2.073288 -1.665876 36 1 0 -1.773972 -2.651229 -1.335286 37 1 0 -0.383411 -3.454974 -0.582197 38 1 0 -1.027225 1.242342 -1.341092 39 1 0 -2.694789 0.040902 -2.558922 40 1 0 -5.980315 -1.250650 0.919200 41 1 0 -5.092942 -0.308905 -3.179139 42 1 0 -3.676168 1.985213 2.323171 43 1 0 3.096208 -1.142889 3.228378 44 1 0 -3.115940 4.364880 -1.053815 45 1 0 5.135634 -1.024024 2.246407 46 1 0 3.118273 -0.065543 -1.422785 47 1 0 7.289910 -0.391369 1.238461 48 1 0 5.291621 0.561324 -2.450360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445798 0.000000 3 F 8.741561 4.679107 0.000000 4 O 4.530776 4.239651 6.295574 0.000000 5 N 4.975744 3.365212 6.045175 2.987442 0.000000 6 N 2.561234 5.341800 8.682295 3.077806 4.877888 7 N 5.885698 4.489496 6.301448 2.864041 1.349073 8 N 7.045473 4.507188 5.880615 4.817403 2.186399 9 N 9.345100 12.849313 15.737171 9.506394 11.256235 10 C 3.802518 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114329 6.351534 2.387237 3.818186 12 C 3.569926 2.876332 6.369411 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826755 14 C 3.953126 4.137469 6.363068 2.816674 5.008021 15 C 1.744473 4.162502 7.821068 2.981007 4.309392 16 C 5.225815 1.351358 3.585428 3.726013 3.282512 17 C 6.219883 3.611906 3.610861 2.754474 3.633050 18 C 2.534955 6.261681 9.942964 4.323405 5.697838 19 C 6.537332 2.337022 2.342722 4.862739 4.317560 20 C 7.374201 4.107457 2.352176 4.144209 4.592568 21 C 5.820735 3.389046 5.775531 4.225165 1.341384 22 C 1.715217 6.012951 10.130355 5.046706 5.833822 23 C 7.481099 3.588159 1.340464 4.991879 4.852113 24 C 3.980968 7.643098 11.097080 5.128706 6.702811 25 C 7.009247 5.000050 6.173341 4.079725 2.086802 26 C 4.698244 8.733470 12.402020 6.498172 7.845030 27 C 4.972983 8.059269 11.025341 4.852687 6.795210 28 C 6.073532 10.008680 13.503761 7.428564 8.890171 29 C 6.290370 9.424226 12.245799 6.035278 7.975834 30 C 6.755829 10.317472 13.431754 7.228525 8.947150 31 C 8.189495 11.716416 14.696815 8.467702 10.209170 32 H 2.789257 2.387610 6.069621 3.304503 4.041600 33 H 3.266060 3.868810 7.410723 2.536899 2.078901 34 H 3.218261 2.282882 6.428937 3.350314 2.061191 35 H 4.400736 4.967891 6.900632 2.509857 5.192261 36 H 4.818386 3.950788 5.428156 3.122473 5.134170 37 H 3.891546 4.674712 7.063034 3.837433 5.915723 38 H 5.159523 4.537282 6.319381 0.973350 2.547303 39 H 6.419170 4.489492 4.494617 2.348395 3.908831 40 H 6.954884 2.580167 2.608440 5.832431 4.986916 41 H 8.326444 5.190380 2.590350 4.773607 5.422980 42 H 5.678576 2.971306 5.834058 4.872696 2.128557 43 H 2.451321 6.819981 11.090713 6.078800 6.631676 44 H 7.964971 5.999117 6.591412 4.682883 3.127576 45 H 4.423837 8.706748 12.639711 6.987883 8.074182 46 H 4.905135 7.435447 10.098991 3.924630 6.123472 47 H 6.774302 10.870451 14.500228 8.468469 9.802979 48 H 7.116546 9.901853 12.364745 6.203307 8.291523 6 7 8 9 10 6 N 0.000000 7 N 5.225888 0.000000 8 N 7.050973 2.253730 0.000000 9 N 7.614984 10.962716 13.054646 0.000000 10 C 3.213166 2.969875 4.411985 10.375851 0.000000 11 C 2.488390 4.469018 5.834474 10.047298 1.555552 12 C 3.592400 2.427822 3.601621 10.462446 1.547728 13 C 4.647826 3.293982 4.151073 11.798483 1.531824 14 C 2.992645 5.403299 6.895936 10.063482 2.546875 15 C 1.296411 4.946099 6.476982 8.869557 2.534520 16 C 5.515018 4.082976 4.243963 12.912442 2.561572 17 C 5.450016 3.618414 4.524817 12.160280 2.551367 18 C 1.380677 6.099516 7.854578 6.862604 4.405376 19 C 6.840356 4.972984 4.703156 14.202092 3.854631 20 C 6.787283 4.587316 4.959223 13.510420 3.842506 21 C 6.102776 2.198893 1.322927 12.521165 3.526186 22 C 2.315838 6.493844 7.949717 7.761667 4.760348 23 C 7.360943 5.157721 5.021921 14.446145 4.320736 24 C 2.460718 6.876619 8.793754 5.387720 5.527527 25 C 6.533292 1.321987 1.355548 12.115425 4.072716 26 C 3.739938 8.074372 9.904387 4.831552 6.815878 27 C 2.842283 6.701527 8.799459 4.832192 5.590241 28 C 4.878188 8.967298 10.885947 3.509130 7.921993 29 C 4.226581 7.749246 9.887763 3.508719 6.891373 30 C 5.071181 8.820925 10.877412 2.595980 7.953443 31 C 6.475105 9.980708 12.062965 1.158064 9.283672 32 H 3.328744 4.933562 5.913534 10.941455 2.140781 33 H 3.036780 2.721233 4.204785 9.492274 2.159784 34 H 3.998593 3.302576 3.914425 11.070296 2.200621 35 H 2.752491 5.337578 7.093741 9.273273 2.810081 36 H 4.032736 5.492439 6.787026 11.026157 2.769339 37 H 3.215030 6.409251 7.848686 10.085196 3.494375 38 H 3.798848 2.054862 4.152319 9.743720 1.936768 39 H 5.212543 3.575176 4.906184 11.446190 2.725264 40 H 7.583436 5.777007 5.185591 15.052845 4.715123 41 H 7.523152 5.201525 5.603394 13.908883 4.717988 42 H 6.402591 3.226334 2.155260 13.077050 3.916685 43 H 3.358764 7.324499 8.677480 7.724790 5.770805 44 H 7.266239 2.101917 2.151048 12.364468 4.910836 45 H 4.092569 8.464795 10.136957 5.635981 7.100518 46 H 2.470134 5.936670 8.096407 5.651319 4.807458 47 H 5.842891 9.923995 11.780522 3.489070 8.902927 48 H 4.861856 7.898128 10.099466 3.487736 7.226034 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059511 0.000000 15 C 1.507560 2.889857 3.861830 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839897 4.494285 17 C 3.548896 3.660673 1.395495 3.583533 4.888895 18 C 3.671031 4.426081 5.880673 4.269962 2.216375 19 C 4.441249 4.372684 2.449622 4.853311 5.829665 20 C 4.723401 4.816129 2.436818 4.643006 6.145140 21 C 4.797942 2.527898 3.431184 6.002851 5.394398 22 C 3.914093 4.506863 6.162548 4.777028 2.434704 23 C 5.056936 5.074037 2.788912 5.161385 6.512910 24 C 4.940221 5.573992 7.020013 5.312577 3.585404 25 C 5.598248 3.473944 4.010391 6.516029 6.180357 26 C 6.159377 6.719161 8.317389 6.569559 4.720264 27 C 5.225674 5.826574 7.025386 5.365114 4.128030 28 C 7.354589 7.858964 9.422858 7.643900 5.971500 29 C 6.589079 7.108392 8.299672 6.632206 5.513669 30 C 7.537819 8.027543 9.414136 7.669829 6.301561 31 C 8.921740 9.365580 10.722737 8.981845 7.721682 32 H 1.094982 2.806169 2.643848 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190204 2.642769 34 H 2.721738 1.089870 2.897503 4.203613 3.034248 35 H 2.160695 4.172805 3.509385 1.090494 2.738305 36 H 2.170084 4.239826 2.690719 1.092343 3.443631 37 H 2.162210 4.697341 4.009983 1.092015 2.722317 38 H 3.227618 2.450270 2.685507 3.766780 3.750380 39 H 3.735670 3.917086 2.133652 3.578359 4.908649 40 H 5.159244 5.044454 3.426079 5.644740 6.480124 41 H 5.604437 5.735428 3.423563 5.339636 6.999262 42 H 4.942133 2.860751 3.752291 6.229763 5.529376 43 H 4.948824 5.364559 7.159267 5.825708 3.494257 44 H 6.457683 4.457044 4.797588 7.243218 7.037839 45 H 6.334159 6.888885 8.583805 6.863598 4.839090 46 H 4.581572 5.217850 6.174408 4.623670 3.728506 47 H 8.291674 8.766787 10.410586 8.612624 6.866393 48 H 7.060888 7.545719 8.551020 6.972846 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634788 6.767556 0.000000 19 C 1.383907 2.789598 7.992104 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402600 4.184847 6.871098 4.129550 4.804616 22 C 6.652771 7.247259 1.368387 8.008437 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911415 7.745872 1.475047 9.258598 9.117025 25 C 4.534745 4.152845 7.385261 5.131162 4.785197 26 C 9.126273 9.106657 2.508024 10.487711 10.473742 27 C 8.100027 7.516489 2.484482 9.396018 8.888721 28 C 10.322358 10.101145 3.778898 11.675175 11.479554 29 C 9.423564 8.688061 3.763899 10.701180 10.047561 30 C 10.454806 9.913669 4.266649 11.771454 11.286281 31 C 11.808818 11.139380 5.704549 13.109998 12.500594 32 H 2.766073 3.847368 4.314957 3.986235 4.812358 33 H 4.123165 4.470965 3.661040 5.449162 5.722544 34 H 2.941938 4.209911 4.682416 4.229709 5.209674 35 H 4.550416 3.773937 4.072067 5.566382 4.932692 36 H 3.379793 2.959414 5.335494 4.154845 3.803473 37 H 4.573608 4.590057 4.289785 5.531345 5.540834 38 H 3.962458 2.850668 4.918418 5.012231 4.164727 39 H 3.355144 1.083636 6.547193 3.873198 2.148269 40 H 2.153577 3.872235 8.656961 1.082684 3.413447 41 H 3.839270 2.167378 8.869551 3.400619 1.083205 42 H 3.336148 4.693454 7.096427 3.998019 5.204681 43 H 7.568399 8.282364 2.213758 8.915583 9.545276 44 H 5.408977 4.672088 8.125683 5.877829 5.187683 45 H 9.249609 9.498256 2.735427 10.614460 10.840274 46 H 7.331526 6.551544 2.673655 8.582550 7.912736 47 H 11.258281 11.134485 4.655109 12.620061 12.511599 48 H 9.762799 8.771995 4.633949 10.984692 10.096524 21 22 23 24 25 21 C 0.000000 22 C 6.838812 0.000000 23 C 4.756384 8.826562 0.000000 24 C 7.936003 2.536607 9.768553 0.000000 25 C 2.091640 7.702874 5.217582 8.164020 0.000000 26 C 9.019674 3.022338 11.072350 1.401398 9.329289 27 C 8.102260 3.766834 9.714423 1.400883 7.982284 28 C 10.096277 4.404154 12.175171 2.421992 10.203783 29 C 9.283260 4.948128 10.949263 2.422092 8.983978 30 C 10.214427 5.202876 12.118758 2.791739 10.046028 31 C 11.476904 6.616594 13.395763 4.229655 11.165162 32 H 4.769640 4.230354 4.839228 5.697246 5.924815 33 H 3.245563 3.817826 6.101949 4.694203 3.888759 34 H 2.642640 4.446240 5.187798 5.973835 4.134748 35 H 6.321465 4.870493 5.692954 4.864232 6.511041 36 H 5.984244 5.798386 4.301772 6.375704 6.461944 37 H 6.875025 4.677480 5.930370 5.330641 7.535831 38 H 3.770721 5.622557 5.056356 5.623923 3.250708 39 H 4.679905 7.217276 3.372181 7.354271 4.237048 40 H 4.581948 8.525239 2.163095 9.987348 5.830081 41 H 5.641200 9.388977 2.141594 9.781049 5.299104 42 H 1.081186 6.863254 4.882242 8.275369 3.152559 43 H 7.558681 1.079931 9.797261 2.941661 8.489009 44 H 3.136003 8.552044 5.751025 8.775881 1.080514 45 H 9.163881 2.726648 11.317428 2.162044 9.695380 46 H 7.457135 4.031384 8.803725 2.146765 7.220797 47 H 10.970546 5.067832 13.169758 3.406303 11.140378 48 H 9.612660 5.890393 11.101023 3.406751 9.088476 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075669 7.531879 8.391884 33 H 5.793987 4.974091 6.893741 6.218497 7.075134 34 H 7.004494 6.441840 8.237059 7.763189 8.570231 35 H 6.184698 4.663334 7.125240 5.846746 6.979246 36 H 7.651411 6.350100 8.709227 7.585742 8.679465 37 H 6.461336 5.534566 7.555018 6.775347 7.690647 38 H 6.962708 5.268645 7.825770 6.358762 7.562030 39 H 8.745061 6.945765 9.631621 8.025409 9.311099 40 H 11.158255 10.231466 12.394081 11.563465 12.578628 41 H 11.162323 9.422286 12.094408 10.502062 11.793520 42 H 9.289291 8.602910 10.445475 9.838573 10.693886 43 H 2.915831 4.304333 4.246505 5.302462 5.276731 44 H 9.947880 8.450161 10.721576 9.342940 10.443910 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400837 3.328652 0.000000 34 H 9.948967 2.561719 1.782501 0.000000 35 H 8.227823 3.061641 4.270755 4.700127 0.000000 36 H 9.964085 2.502122 4.748387 4.521416 1.777446 37 H 9.003243 2.487972 4.909421 4.831387 1.774742 38 H 8.742600 4.038741 2.568719 3.507329 3.451261 39 H 10.468093 4.301957 4.513870 4.670638 3.444751 40 H 13.943666 4.520844 6.127502 4.696107 6.452368 41 H 12.943697 5.786644 6.577090 6.217057 5.483987 42 H 12.003040 4.678378 3.636202 2.534514 6.707313 43 H 6.618760 5.166376 4.632641 5.208077 5.933094 44 H 11.474963 6.864968 4.778418 5.186551 7.124937 45 H 4.587305 6.825600 5.997898 7.008179 6.640111 46 H 4.600529 5.593202 4.470960 5.942204 3.822963 47 H 2.674482 8.950905 7.788151 9.076930 8.139954 48 H 2.673190 8.068385 6.704418 8.303182 6.075077 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964538 4.801583 0.000000 39 H 3.097218 4.633687 2.389003 0.000000 40 H 4.973696 6.199885 5.988074 4.955817 0.000000 41 H 4.461147 6.230693 4.723858 2.501634 4.297755 42 H 6.204776 6.991356 4.582093 5.345866 4.213198 43 H 6.842570 5.654553 6.600916 8.272234 9.366280 44 H 7.148838 8.296943 3.767692 4.597772 6.605423 45 H 7.951036 6.661109 7.482472 9.248825 11.197195 46 H 5.534210 4.945363 4.347688 5.924004 9.469618 47 H 9.689432 8.460515 8.859901 10.691173 13.301848 48 H 7.841332 7.199074 6.451518 8.004084 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127450 0.000000 43 H 10.431394 7.514620 0.000000 44 H 5.501800 4.169017 9.341493 0.000000 45 H 11.600504 9.311781 2.266639 10.393278 0.000000 46 H 8.400479 8.025099 4.774356 7.657036 4.295509 47 H 13.147510 11.272959 4.702306 11.668682 2.461120 48 H 10.446414 10.258426 6.322361 9.332977 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906043073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000799 -0.000003099 -0.000001960 2 9 0.000000490 -0.000002405 -0.000000095 3 9 -0.000000333 0.000001278 0.000000705 4 8 -0.000000356 0.000001372 0.000000696 5 7 0.000000015 -0.000001105 0.000003092 6 7 0.000000183 -0.000000206 -0.000001580 7 7 -0.000000293 0.000000140 0.000004040 8 7 -0.000000127 -0.000001266 0.000005283 9 7 -0.000000486 0.000002752 -0.000001237 10 6 -0.000000014 -0.000000026 0.000000297 11 6 0.000000143 -0.000000438 -0.000001573 12 6 0.000000191 -0.000001300 0.000001498 13 6 -0.000000183 0.000000333 0.000000386 14 6 -0.000000052 0.000000998 -0.000002743 15 6 0.000000322 -0.000001113 -0.000001694 16 6 0.000000212 -0.000000862 0.000000134 17 6 -0.000000403 0.000001944 0.000000797 18 6 0.000000302 -0.000001080 -0.000001683 19 6 0.000000152 -0.000000599 0.000000318 20 6 -0.000000518 0.000002264 0.000000795 21 6 0.000000328 -0.000002063 0.000003961 22 6 0.000000739 -0.000002822 -0.000001961 23 6 -0.000000267 0.000000966 0.000000654 24 6 0.000000142 -0.000000289 -0.000001661 25 6 -0.000000346 0.000000203 0.000005337 26 6 0.000000416 -0.000001125 -0.000002038 27 6 -0.000000213 0.000001321 -0.000001147 28 6 0.000000218 -0.000000316 -0.000002005 29 6 -0.000000351 0.000002098 -0.000000958 30 6 -0.000000132 0.000001288 -0.000001435 31 6 -0.000000480 0.000002056 -0.000001250 32 1 0.000000448 -0.000001426 -0.000001920 33 1 0.000000200 -0.000001435 0.000001611 34 1 0.000000493 -0.000002605 0.000001016 35 1 -0.000000275 0.000002010 -0.000002396 36 1 -0.000000136 0.000001472 -0.000002665 37 1 0.000000111 0.000000659 -0.000004016 38 1 -0.000000444 0.000001548 0.000001890 39 1 -0.000000678 0.000002895 0.000000856 40 1 0.000000330 -0.000001597 0.000000139 41 1 -0.000000821 0.000003478 0.000001046 42 1 0.000000432 -0.000003134 0.000003487 43 1 0.000000926 -0.000003734 -0.000002123 44 1 -0.000000603 0.000001037 0.000006242 45 1 0.000000651 -0.000002386 -0.000002487 46 1 -0.000000377 0.000001945 -0.000000780 47 1 0.000000335 -0.000000988 -0.000002290 48 1 -0.000000690 0.000003364 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000021 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= -3.18D-12 DEPred=-7.11D-11 R= 4.47D-02 Trust test= 4.47D-02 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.58365551D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82199 0.00000 0.00000 0.00000 0.00000 -0.82199 D7 1.30000 -0.00000 0.00000 0.00000 0.00000 1.30000 D8 3.02898 0.00000 0.00000 -0.00000 -0.00000 3.02897 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 0.00000 -0.00000 -0.00000 1.05769 D12 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12695 D13 1.96669 -0.00000 0.00000 -0.00001 -0.00001 1.96668 D14 -2.23903 -0.00000 0.00000 -0.00000 -0.00000 -2.23904 D15 -0.16977 -0.00000 0.00000 -0.00000 -0.00000 -0.16978 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12976 -0.00000 0.00000 0.00000 0.00000 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99582 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84228 D35 1.20720 -0.00000 0.00000 -0.00000 -0.00000 1.20720 D36 1.16422 0.00000 0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00000 -0.00000 -2.96543 D38 -0.91595 -0.00000 0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09973 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95864 0.00000 0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20572 0.00000 0.00000 -0.00000 -0.00000 2.20572 D54 1.10590 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28327 -0.00000 0.00000 -0.00000 -0.00000 -1.28327 D65 -2.25646 -0.00000 0.00000 -0.00000 -0.00000 -2.25646 D66 0.88158 -0.00000 0.00000 -0.00000 -0.00000 0.88158 D67 -0.17301 -0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96503 -0.00000 0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18417 -0.00000 0.00000 -0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.777664D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758486 -1.549746 2.613165 2 9 0 -3.555814 -0.925792 1.739878 3 9 0 -6.938342 -0.987079 -1.492581 4 8 0 -0.783349 0.307731 -1.220950 5 7 0 -2.204905 2.004745 0.785074 6 7 0 1.569477 -1.036498 0.238552 7 7 0 -1.995515 2.742872 -0.324576 8 7 0 -3.831096 3.466059 0.764890 9 7 0 8.697614 0.778747 -1.731861 10 6 0 -1.506806 -0.179092 -0.116102 11 6 0 -0.867420 -1.537305 0.291556 12 6 0 -1.388687 0.834275 1.047771 13 6 0 -2.976214 -0.397393 -0.489823 14 6 0 -0.783720 -2.490933 -0.902938 15 6 0 0.499037 -1.348818 0.899835 16 6 0 -3.934697 -0.765137 0.452708 17 6 0 -3.419984 -0.236701 -1.803083 18 6 0 2.669538 -0.932270 1.066362 19 6 0 -5.270003 -0.969433 0.152010 20 6 0 -4.751620 -0.432628 -2.158588 21 6 0 -3.307974 2.438353 1.413195 22 6 0 2.416829 -1.173147 2.389465 23 6 0 -5.651469 -0.795735 -1.169796 24 6 0 3.974370 -0.574137 0.479064 25 6 0 -2.994517 3.608087 -0.292216 26 6 0 5.158478 -0.666098 1.222937 27 6 0 4.034986 -0.132628 -0.849043 28 6 0 6.375839 -0.316997 0.660355 29 6 0 5.247870 0.217483 -1.423057 30 6 0 6.421642 0.126944 -0.666866 31 6 0 7.682360 0.487971 -1.256655 32 1 0 -1.519054 -1.968844 1.058454 33 1 0 -0.344517 1.144800 1.133324 34 1 0 -1.720175 0.407367 1.994176 35 1 0 -0.125939 -2.073285 -1.665875 36 1 0 -1.773970 -2.651228 -1.335284 37 1 0 -0.383408 -3.454972 -0.582196 38 1 0 -1.027225 1.242345 -1.341088 39 1 0 -2.694787 0.040905 -2.558921 40 1 0 -5.980316 -1.250654 0.919196 41 1 0 -5.092939 -0.308904 -3.179140 42 1 0 -3.676178 1.985207 2.323166 43 1 0 3.096210 -1.142886 3.228379 44 1 0 -3.115939 4.364884 -1.053810 45 1 0 5.135635 -1.024021 2.246407 46 1 0 3.118273 -0.065545 -1.422785 47 1 0 7.289911 -0.391370 1.238459 48 1 0 5.291622 0.561318 -2.450363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445800 0.000000 3 F 8.741562 4.679107 0.000000 4 O 4.530774 4.239651 6.295574 0.000000 5 N 4.975743 3.365213 6.045175 2.987442 0.000000 6 N 2.561234 5.341802 8.682295 3.077806 4.877890 7 N 5.885696 4.489499 6.301453 2.864043 1.349073 8 N 7.045473 4.507187 5.880611 4.817402 2.186399 9 N 9.345100 12.849316 15.737170 9.506395 11.256241 10 C 3.802517 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114330 6.351534 2.387237 3.818187 12 C 3.569925 2.876333 6.369411 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826756 14 C 3.953127 4.137469 6.363067 2.816674 5.008021 15 C 1.744473 4.162504 7.821069 2.981007 4.309392 16 C 5.225816 1.351358 3.585428 3.726013 3.282513 17 C 6.219883 3.611906 3.610862 2.754474 3.633050 18 C 2.534955 6.261683 9.942965 4.323405 5.697840 19 C 6.537334 2.337022 2.342722 4.862739 4.317560 20 C 7.374202 4.107456 2.352176 4.144209 4.592568 21 C 5.820735 3.389044 5.775526 4.225163 1.341384 22 C 1.715217 6.012954 10.130356 5.046705 5.833824 23 C 7.481100 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643100 11.097080 5.128707 6.702814 25 C 7.009245 5.000052 6.173344 4.079725 2.086802 26 C 4.698244 8.733474 12.402021 6.498172 7.845033 27 C 4.972983 8.059272 11.025341 4.852688 6.795215 28 C 6.073532 10.008684 13.503761 7.428565 8.890176 29 C 6.290370 9.424229 12.245798 6.035280 7.975839 30 C 6.755829 10.317475 13.431754 7.228526 8.947155 31 C 8.189495 11.716420 14.696814 8.467703 10.209176 32 H 2.789258 2.387611 6.069623 3.304503 4.041601 33 H 3.266057 3.868810 7.410723 2.536900 2.078901 34 H 3.218261 2.282882 6.428936 3.350314 2.061191 35 H 4.400737 4.967890 6.900631 2.509857 5.192262 36 H 4.818387 3.950787 5.428155 3.122474 5.134171 37 H 3.891547 4.674712 7.063034 3.837433 5.915724 38 H 5.159521 4.537283 6.319381 0.973350 2.547303 39 H 6.419170 4.489492 4.494617 2.348395 3.908830 40 H 6.954886 2.580167 2.608440 5.832431 4.986917 41 H 8.326444 5.190380 2.590350 4.773606 5.422979 42 H 5.678578 2.971301 5.834049 4.872694 2.128557 43 H 2.451321 6.819985 11.090715 6.078799 6.631678 44 H 7.964969 5.999120 6.591418 4.682883 3.127576 45 H 4.423837 8.706751 12.639712 6.987883 8.074185 46 H 4.905134 7.435449 10.098990 3.924631 6.123477 47 H 6.774302 10.870455 14.500229 8.468469 9.802983 48 H 7.116546 9.901855 12.364744 6.203309 8.291529 6 7 8 9 10 6 N 0.000000 7 N 5.225889 0.000000 8 N 7.050975 2.253730 0.000000 9 N 7.614984 10.962721 13.054654 0.000000 10 C 3.213167 2.969877 4.411983 10.375853 0.000000 11 C 2.488390 4.469019 5.834473 10.047298 1.555552 12 C 3.592403 2.427822 3.601621 10.462452 1.547728 13 C 4.647827 3.293985 4.151071 11.798484 1.531824 14 C 2.992644 5.403301 6.895934 10.063479 2.546876 15 C 1.296411 4.946099 6.476983 8.869556 2.534520 16 C 5.515019 4.082980 4.243962 12.912444 2.561572 17 C 5.450015 3.618418 4.524813 12.160279 2.551367 18 C 1.380677 6.099516 7.854581 6.862604 4.405377 19 C 6.840357 4.972988 4.703154 14.202093 3.854631 20 C 6.787282 4.587320 4.959218 13.510419 3.842506 21 C 6.102778 2.198893 1.322927 12.521174 3.526184 22 C 2.315838 6.493843 7.949720 7.761667 4.760349 23 C 7.360943 5.157726 5.021917 14.446145 4.320736 24 C 2.460718 6.876620 8.793758 5.387720 5.527528 25 C 6.533293 1.321987 1.355548 12.115431 4.072717 26 C 3.739939 8.074372 9.904392 4.831552 6.815879 27 C 2.842283 6.701530 8.799465 4.832192 5.590243 28 C 4.878188 8.967299 10.885953 3.509129 7.921994 29 C 4.226581 7.749250 9.887770 3.508719 6.891375 30 C 5.071181 8.820928 10.877419 2.595980 7.953444 31 C 6.475105 9.980712 12.062973 1.158064 9.283674 32 H 3.328744 4.933564 5.913534 10.941454 2.140781 33 H 3.036783 2.721231 4.204786 9.492282 2.159784 34 H 3.998597 3.302576 3.914425 11.070303 2.200621 35 H 2.752491 5.337580 7.093739 9.273270 2.810081 36 H 4.032735 5.492443 6.787025 11.026154 2.769339 37 H 3.215028 6.409253 7.848685 10.085190 3.494375 38 H 3.798848 2.054863 4.152318 9.743722 1.936768 39 H 5.212542 3.575179 4.906180 11.446189 2.725264 40 H 7.583437 5.777011 5.185589 15.052847 4.715123 41 H 7.523151 5.201529 5.603389 13.908881 4.717988 42 H 6.402595 3.226334 2.155260 13.077061 3.916682 43 H 3.358764 7.324498 8.677484 7.724790 5.770806 44 H 7.266240 2.101917 2.151048 12.364472 4.910837 45 H 4.092569 8.464794 10.136961 5.635981 7.100519 46 H 2.470133 5.936674 8.096412 5.651319 4.807460 47 H 5.842891 9.923996 11.780528 3.489069 8.902928 48 H 4.861855 7.898133 10.099473 3.487736 7.226036 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059511 0.000000 15 C 1.507560 2.889858 3.861830 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839897 4.494285 17 C 3.548896 3.660673 1.395495 3.583533 4.888895 18 C 3.671031 4.426084 5.880674 4.269961 2.216375 19 C 4.441249 4.372684 2.449622 4.853310 5.829666 20 C 4.723402 4.816129 2.436818 4.643006 6.145141 21 C 4.797941 2.527897 3.431181 6.002849 5.394399 22 C 3.914093 4.506865 6.162549 4.777027 2.434704 23 C 5.056936 5.074037 2.788912 5.161385 6.512910 24 C 4.940221 5.573996 7.020014 5.312575 3.585404 25 C 5.598249 3.473944 4.010393 6.516030 6.180357 26 C 6.159377 6.719164 8.317390 6.569558 4.720264 27 C 5.225674 5.826579 7.025387 5.365112 4.128029 28 C 7.354589 7.858968 9.422859 7.643898 5.971500 29 C 6.589079 7.108397 8.299673 6.632203 5.513669 30 C 7.537819 8.027548 9.414137 7.669827 6.301561 31 C 8.921740 9.365585 10.722738 8.981842 7.721682 32 H 1.094982 2.806169 2.643849 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190205 2.642770 34 H 2.721738 1.089870 2.897503 4.203613 3.034250 35 H 2.160695 4.172806 3.509384 1.090494 2.738305 36 H 2.170084 4.239826 2.690719 1.092343 3.443631 37 H 2.162210 4.697341 4.009983 1.092015 2.722317 38 H 3.227618 2.450270 2.685508 3.766780 3.750378 39 H 3.735670 3.917086 2.133652 3.578360 4.908649 40 H 5.159245 5.044454 3.426079 5.644739 6.480125 41 H 5.604437 5.735427 3.423563 5.339637 6.999262 42 H 4.942131 2.860751 3.752285 6.229759 5.529378 43 H 4.948824 5.364561 7.159268 5.825707 3.494257 44 H 6.457684 4.457044 4.797591 7.243220 7.037838 45 H 6.334160 6.888887 8.583806 6.863598 4.839090 46 H 4.581571 5.217855 6.174408 4.623667 3.728506 47 H 8.291674 8.766791 10.410587 8.612623 6.866393 48 H 7.060888 7.545725 8.551021 6.972843 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634789 6.767556 0.000000 19 C 1.383907 2.789598 7.992105 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402597 4.184843 6.871102 4.129546 4.804611 22 C 6.652772 7.247260 1.368387 8.008439 8.521726 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911417 7.745872 1.475047 9.258599 9.117024 25 C 4.534748 4.152846 7.385262 5.131165 4.785199 26 C 9.126275 9.106656 2.508024 10.487713 10.473742 27 C 8.100029 7.516488 2.484482 9.396019 8.888720 28 C 10.322360 10.101145 3.778898 11.675176 11.479554 29 C 9.423565 8.688061 3.763899 10.701181 10.047559 30 C 10.454808 9.913668 4.266649 11.771455 11.286280 31 C 11.808819 11.139379 5.704548 13.109999 12.500593 32 H 2.766074 3.847369 4.314957 3.986237 4.812359 33 H 4.123165 4.470965 3.661043 5.449162 5.722544 34 H 2.941937 4.209910 4.682420 4.229708 5.209673 35 H 4.550415 3.773936 4.072067 5.566380 4.932691 36 H 3.379792 2.959415 5.335493 4.154844 3.803474 37 H 4.573608 4.590057 4.289784 5.531345 5.540835 38 H 3.962459 2.850668 4.918417 5.012232 4.164727 39 H 3.355144 1.083636 6.547193 3.873198 2.148269 40 H 2.153577 3.872235 8.656963 1.082684 3.413447 41 H 3.839270 2.167378 8.869551 3.400619 1.083205 42 H 3.336141 4.693447 7.096432 3.998011 5.204673 43 H 7.568401 8.282364 2.213758 8.915585 9.545277 44 H 5.408981 4.672091 8.125683 5.877833 5.187687 45 H 9.249611 9.498256 2.735427 10.614462 10.840274 46 H 7.331527 6.551544 2.673655 8.582551 7.912735 47 H 11.258283 11.134485 4.655109 12.620063 12.511599 48 H 9.762800 8.771994 4.633949 10.984692 10.096522 21 22 23 24 25 21 C 0.000000 22 C 6.838816 0.000000 23 C 4.756379 8.826563 0.000000 24 C 7.936008 2.536607 9.768553 0.000000 25 C 2.091640 7.702874 5.217584 8.164022 0.000000 26 C 9.019680 3.022338 11.072351 1.401398 9.329291 27 C 8.102266 3.766834 9.714423 1.400883 7.982287 28 C 10.096284 4.404155 12.175172 2.421992 10.203786 29 C 9.283268 4.948128 10.949263 2.422092 8.983983 30 C 10.214435 5.202876 12.118758 2.791739 10.046032 31 C 11.476913 6.616594 13.395762 4.229655 11.165167 32 H 4.769639 4.230354 4.839229 5.697246 5.924817 33 H 3.245564 3.817827 6.101949 4.694207 3.888759 34 H 2.642640 4.446244 5.187798 5.973840 4.134748 35 H 6.321463 4.870492 5.692953 4.864231 6.511041 36 H 5.984241 5.798385 4.301772 6.375702 6.461946 37 H 6.875024 4.677479 5.930370 5.330639 7.535833 38 H 3.770720 5.622556 5.056357 5.623923 3.250709 39 H 4.679900 7.217275 3.372181 7.354270 4.237048 40 H 4.581945 8.525241 2.163095 9.987350 5.830084 41 H 5.641194 9.388977 2.141594 9.781048 5.299106 42 H 1.081186 6.863260 4.882233 8.275376 3.152559 43 H 7.558686 1.079931 9.797262 2.941661 8.489010 44 H 3.136003 8.552044 5.751030 8.775882 1.080514 45 H 9.163886 2.726649 11.317428 2.162044 9.695381 46 H 7.457140 4.031384 8.803725 2.146765 7.220801 47 H 10.970553 5.067832 13.169759 3.406303 11.140381 48 H 9.612668 5.890393 11.101022 3.406751 9.088481 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805413 6.152852 8.075669 7.531878 8.391883 33 H 5.793991 4.974097 6.893746 6.218504 7.075141 34 H 7.004499 6.441845 8.237065 7.763195 8.570237 35 H 6.184697 4.663331 7.125238 5.846743 6.979243 36 H 7.651410 6.350098 8.709225 7.585740 8.679463 37 H 6.461333 5.534562 7.555014 6.775342 7.690643 38 H 6.962708 5.268647 7.825770 6.358764 7.562031 39 H 8.745060 6.945764 9.631620 8.025408 9.311098 40 H 11.158257 10.231467 12.394083 11.563466 12.578629 41 H 11.162322 9.422284 12.094407 10.502060 11.793518 42 H 9.289299 8.602918 10.445485 9.838581 10.693896 43 H 2.915832 4.304334 4.246506 5.302462 5.276731 44 H 9.947881 8.450164 10.721578 9.342943 10.443912 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400844 3.328651 0.000000 34 H 9.948973 2.561719 1.782501 0.000000 35 H 8.227820 3.061641 4.270756 4.700127 0.000000 36 H 9.964082 2.502122 4.748388 4.521416 1.777446 37 H 9.003238 2.487972 4.909421 4.831387 1.774742 38 H 8.742601 4.038741 2.568719 3.507329 3.451261 39 H 10.468092 4.301958 4.513870 4.670637 3.444751 40 H 13.943667 4.520846 6.127502 4.696106 6.452367 41 H 12.943694 5.786645 6.577090 6.217056 5.483986 42 H 12.003051 4.678375 3.636204 2.534514 6.707310 43 H 6.618761 5.166376 4.632641 5.208081 5.933094 44 H 11.474967 6.864969 4.778418 5.186551 7.124938 45 H 4.587305 6.825600 5.997900 7.008183 6.640111 46 H 4.600529 5.593201 4.470967 5.942210 3.822960 47 H 2.674482 8.950905 7.788156 9.076935 8.139953 48 H 2.673190 8.068384 6.704426 8.303188 6.075074 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964539 4.801583 0.000000 39 H 3.097219 4.633688 2.389004 0.000000 40 H 4.973694 6.199885 5.988075 4.955817 0.000000 41 H 4.461148 6.230694 4.723859 2.501634 4.297755 42 H 6.204771 6.991352 4.582091 5.345860 4.213191 43 H 6.842570 5.654552 6.600914 8.272233 9.366283 44 H 7.148841 8.296944 3.767692 4.597774 6.605428 45 H 7.951035 6.661107 7.482472 9.248825 11.197197 46 H 5.534208 4.945359 4.347690 5.924003 9.469619 47 H 9.689430 8.460512 8.859901 10.691172 13.301850 48 H 7.841329 7.199069 6.451520 8.004083 11.903519 41 42 43 44 45 41 H 0.000000 42 H 6.127441 0.000000 43 H 10.431394 7.514627 0.000000 44 H 5.501804 4.169017 9.341492 0.000000 45 H 11.600504 9.311789 2.266639 10.393277 0.000000 46 H 8.400477 8.025105 4.774356 7.657039 4.295509 47 H 13.147508 11.272969 4.702307 11.668683 2.461120 48 H 10.446412 10.258435 6.322361 9.332982 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5904650665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1623 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000827 -0.000003239 -0.000001993 2 9 0.000000521 -0.000002411 -0.000000118 3 9 -0.000000362 0.000001284 0.000000708 4 8 -0.000000335 0.000001472 0.000000687 5 7 -0.000000060 -0.000001136 0.000003051 6 7 0.000000155 -0.000000170 -0.000001601 7 7 -0.000000313 -0.000000021 0.000003960 8 7 -0.000000001 -0.000001129 0.000005428 9 7 -0.000000468 0.000002809 -0.000001224 10 6 -0.000000065 -0.000000014 0.000000325 11 6 0.000000137 -0.000000400 -0.000001549 12 6 0.000000181 -0.000001329 0.000001480 13 6 -0.000000212 0.000000334 0.000000413 14 6 -0.000000058 0.000001009 -0.000002740 15 6 0.000000334 -0.000001059 -0.000001657 16 6 0.000000249 -0.000000836 0.000000129 17 6 -0.000000380 0.000001900 0.000000803 18 6 0.000000320 -0.000001203 -0.000001678 19 6 0.000000136 -0.000000585 0.000000325 20 6 -0.000000520 0.000002264 0.000000769 21 6 0.000000410 -0.000002065 0.000004004 22 6 0.000000693 -0.000002699 -0.000001938 23 6 -0.000000249 0.000000970 0.000000651 24 6 0.000000135 -0.000000331 -0.000001662 25 6 -0.000000433 0.000000133 0.000005250 26 6 0.000000469 -0.000001138 -0.000002025 27 6 -0.000000198 0.000001351 -0.000001206 28 6 0.000000217 -0.000000279 -0.000002124 29 6 -0.000000238 0.000002106 -0.000000892 30 6 -0.000000075 0.000001313 -0.000001464 31 6 -0.000000650 0.000001974 -0.000001192 32 1 0.000000428 -0.000001432 -0.000001904 33 1 0.000000197 -0.000001432 0.000001592 34 1 0.000000502 -0.000002592 0.000001035 35 1 -0.000000275 0.000002004 -0.000002396 36 1 -0.000000140 0.000001478 -0.000002663 37 1 0.000000108 0.000000662 -0.000004014 38 1 -0.000000428 0.000001528 0.000001876 39 1 -0.000000688 0.000002879 0.000000850 40 1 0.000000327 -0.000001586 0.000000147 41 1 -0.000000821 0.000003472 0.000001047 42 1 0.000000452 -0.000003095 0.000003501 43 1 0.000000928 -0.000003716 -0.000002116 44 1 -0.000000617 0.000001025 0.000006232 45 1 0.000000644 -0.000002396 -0.000002477 46 1 -0.000000387 0.000001945 -0.000000783 47 1 0.000000316 -0.000000993 -0.000002274 48 1 -0.000000713 0.000003371 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000071 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 Trust test= 0.00D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.13028942D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84888 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02897 0.00000 0.00000 0.00002 0.00002 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00002 0.00002 -1.01975 D11 1.05769 0.00000 0.00000 0.00002 0.00002 1.05772 D12 3.12695 0.00000 0.00000 0.00002 0.00002 3.12698 D13 1.96668 0.00000 0.00000 0.00005 0.00005 1.96673 D14 -2.23904 0.00000 0.00000 0.00005 0.00005 -2.23899 D15 -0.16978 0.00000 0.00000 0.00005 0.00005 -0.16973 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00002 -0.00002 -3.01912 D19 0.12976 0.00000 0.00000 -0.00002 -0.00002 0.12974 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00002 0.00002 1.22383 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99582 0.00000 0.00000 0.00002 0.00002 -2.99580 D34 -0.84228 0.00000 0.00000 0.00002 0.00002 -0.84226 D35 1.20720 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16422 0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96543 0.00000 0.00000 0.00002 0.00002 -2.96541 D38 -0.91595 0.00000 0.00000 0.00001 0.00001 -0.91593 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04299 D49 0.09973 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 -0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20572 -0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00001 0.00001 1.86189 D64 -1.28327 0.00000 0.00000 0.00001 0.00001 -1.28326 D65 -2.25646 0.00000 0.00000 0.00001 0.00001 -2.25645 D66 0.88158 0.00000 0.00000 0.00001 0.00001 0.88159 D67 -0.17301 0.00000 0.00000 0.00001 0.00001 -0.17300 D68 2.96503 0.00000 0.00000 0.00001 0.00001 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.521236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758474 -1.549780 2.613150 2 9 0 -3.555802 -0.925766 1.739886 3 9 0 -6.938361 -0.987067 -1.492540 4 8 0 -0.783357 0.307705 -1.220982 5 7 0 -2.204881 2.004741 0.785049 6 7 0 1.569472 -1.036510 0.238543 7 7 0 -1.995520 2.742844 -0.324622 8 7 0 -3.831034 3.466095 0.764915 9 7 0 8.697604 0.778809 -1.731819 10 6 0 -1.506805 -0.179106 -0.116123 11 6 0 -0.867426 -1.537321 0.291537 12 6 0 -1.388665 0.834267 1.047742 13 6 0 -2.976220 -0.397399 -0.489827 14 6 0 -0.783726 -2.490950 -0.902956 15 6 0 0.499030 -1.348838 0.899821 16 6 0 -3.934696 -0.765123 0.452718 17 6 0 -3.420000 -0.236723 -1.803085 18 6 0 2.669529 -0.932285 1.066358 19 6 0 -5.270007 -0.969412 0.152035 20 6 0 -4.751641 -0.432644 -2.158576 21 6 0 -3.307908 2.438387 1.413214 22 6 0 2.416817 -1.173173 2.389458 23 6 0 -5.651484 -0.795729 -1.169770 24 6 0 3.974361 -0.574139 0.479069 25 6 0 -2.994499 3.608085 -0.292231 26 6 0 5.158468 -0.666105 1.222944 27 6 0 4.034979 -0.132611 -0.849032 28 6 0 6.375829 -0.316989 0.660371 29 6 0 5.247864 0.217516 -1.423036 30 6 0 6.421633 0.126972 -0.666842 31 6 0 7.682350 0.488017 -1.256621 32 1 0 -1.519064 -1.968856 1.058435 33 1 0 -0.344492 1.144786 1.133279 34 1 0 -1.720144 0.407367 1.994153 35 1 0 -0.125938 -2.073307 -1.665889 36 1 0 -1.773975 -2.651238 -1.335307 37 1 0 -0.383422 -3.454991 -0.582210 38 1 0 -1.027234 1.242317 -1.341128 39 1 0 -2.694807 0.040866 -2.558933 40 1 0 -5.980314 -1.250617 0.919232 41 1 0 -5.092969 -0.308932 -3.179126 42 1 0 -3.676085 1.985265 2.323208 43 1 0 3.096195 -1.142914 3.228374 44 1 0 -3.115936 4.364871 -1.053834 45 1 0 5.135623 -1.024045 2.246408 46 1 0 3.118268 -0.065524 -1.422776 47 1 0 7.289899 -0.391366 1.238478 48 1 0 5.291617 0.561367 -2.450336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445780 0.000000 3 F 8.741545 4.679107 0.000000 4 O 4.530790 4.239651 6.295575 0.000000 5 N 4.975745 3.365200 6.045177 2.987444 0.000000 6 N 2.561234 5.341790 8.682299 3.077812 4.877869 7 N 5.885712 4.489474 6.301425 2.864036 1.349073 8 N 7.045464 4.507191 5.880666 4.817422 2.186399 9 N 9.345098 12.849291 15.737184 9.506393 11.256185 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114335 6.351533 2.387238 3.818185 12 C 3.569928 2.876328 6.369413 2.406403 1.450939 13 C 4.990429 2.363622 4.129371 2.416694 2.826756 14 C 3.953123 4.137489 6.363082 2.816667 5.008021 15 C 1.744472 4.162495 7.821065 2.981016 4.309385 16 C 5.225801 1.351358 3.585428 3.726013 3.282507 17 C 6.219879 3.611906 3.610862 2.754475 3.633058 18 C 2.534955 6.261664 9.942963 4.323416 5.697818 19 C 6.537316 2.337022 2.342722 4.862739 4.317556 20 C 7.374193 4.107457 2.352177 4.144210 4.592576 21 C 5.820721 3.389055 5.775581 4.225181 1.341384 22 C 1.715217 6.012930 10.130345 5.046720 5.833811 23 C 7.481085 3.588159 1.340464 4.991879 4.852115 24 C 3.980968 7.643079 11.097083 5.128713 6.702781 25 C 7.009252 5.000036 6.173347 4.079734 2.086802 26 C 4.698244 8.733450 12.402021 6.498181 7.845003 27 C 4.972982 8.059252 11.025352 4.852688 6.795170 28 C 6.073532 10.008659 13.503766 7.428571 8.890137 29 C 6.290370 9.424208 12.245813 6.035278 7.975789 30 C 6.755828 10.317452 13.431765 7.228527 8.947108 31 C 8.189493 11.716395 14.696827 8.467702 10.209123 32 H 2.789255 2.387617 6.069610 3.304502 4.041603 33 H 3.266073 3.868807 7.410724 2.536898 2.078902 34 H 3.218249 2.282879 6.428940 3.350313 2.061190 35 H 4.400732 4.967908 6.900657 2.509852 5.192260 36 H 4.818384 3.950819 5.428174 3.122458 5.134172 37 H 3.891540 4.674730 7.063043 3.837429 5.915723 38 H 5.159542 4.537277 6.319375 0.973350 2.547306 39 H 6.419171 4.489492 4.494618 2.348396 3.908842 40 H 6.954863 2.580166 2.608440 5.832431 4.986908 41 H 8.326437 5.190380 2.590350 4.773608 5.422990 42 H 5.678549 2.971336 5.834136 4.872717 2.128557 43 H 2.451322 6.819957 11.090700 6.078815 6.631664 44 H 7.964981 5.999099 6.591406 4.682890 3.127575 45 H 4.423837 8.706727 12.639707 6.987895 8.074163 46 H 4.905134 7.435433 10.099005 3.924627 6.123430 47 H 6.774301 10.870429 14.500231 8.468477 9.802947 48 H 7.116545 9.901835 12.364764 6.203302 8.291472 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050956 2.253730 0.000000 9 N 7.614984 10.962688 13.054576 0.000000 10 C 3.213162 2.969866 4.412002 10.375839 0.000000 11 C 2.488391 4.469011 5.834487 10.047299 1.555552 12 C 3.592378 2.427822 3.601622 10.462402 1.547728 13 C 4.647827 3.293963 4.151105 11.798481 1.531824 14 C 2.992651 5.403287 6.895961 10.063496 2.546876 15 C 1.296412 4.946100 6.476978 8.869556 2.534520 16 C 5.515014 4.082952 4.243986 12.912433 2.561572 17 C 5.450021 3.618400 4.524869 12.160292 2.551367 18 C 1.380676 6.099515 7.854549 6.862603 4.405373 19 C 6.840355 4.972958 4.703189 14.202089 3.854631 20 C 6.787289 4.587299 4.959282 13.510437 3.842506 21 C 6.102753 2.198893 1.322927 12.521092 3.526204 22 C 2.315838 6.493853 7.949691 7.761665 4.760348 23 C 7.360946 5.157698 5.021971 14.446155 4.320736 24 C 2.460718 6.876610 8.793714 5.387719 5.527521 25 C 6.533284 1.321987 1.355548 12.115381 4.072721 26 C 3.739938 8.074368 9.904343 4.831551 6.815873 27 C 2.842284 6.701504 8.799413 4.832191 5.590232 28 C 4.878188 8.967288 10.885895 3.509129 7.921987 29 C 4.226582 7.749219 9.887709 3.508718 6.891363 30 C 5.071182 8.820905 10.877355 2.595980 7.953434 31 C 6.475105 9.980683 12.062901 1.158064 9.283661 32 H 3.328745 4.933555 5.913548 10.941457 2.140781 33 H 3.036751 2.721242 4.204777 9.492219 2.159784 34 H 3.998564 3.302575 3.914423 11.070244 2.200620 35 H 2.752494 5.337568 7.093766 9.273285 2.810083 36 H 4.032740 5.492421 6.787061 11.026169 2.769337 37 H 3.215041 6.409241 7.848708 10.085222 3.494375 38 H 3.798854 2.054858 4.152336 9.743713 1.936767 39 H 5.212551 3.575170 4.906238 11.446209 2.725263 40 H 7.583432 5.776979 5.185614 15.052838 4.715122 41 H 7.523161 5.201512 5.603461 13.908910 4.717988 42 H 6.402563 3.226334 2.155260 13.076963 3.916709 43 H 3.358764 7.324510 8.677448 7.724786 5.770806 44 H 7.266237 2.101917 2.151048 12.364434 4.910838 45 H 4.092568 8.464800 10.136919 5.635981 7.100516 46 H 2.470135 5.936640 8.096365 5.651318 4.807447 47 H 5.842890 9.923988 11.780468 3.489070 8.902921 48 H 4.861856 7.898092 10.099408 3.487735 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902338 3.059519 0.000000 15 C 1.507560 2.889848 3.861828 2.489957 0.000000 16 C 3.167083 3.065024 1.393660 3.839914 4.494280 17 C 3.548892 3.660677 1.395495 3.583534 4.888895 18 C 3.671031 4.426059 5.880671 4.269966 2.216375 19 C 4.441250 4.372683 2.449621 4.853329 5.829660 20 C 4.723398 4.816133 2.436818 4.643011 6.145140 21 C 4.797955 2.527898 3.431220 6.002875 5.394389 22 C 3.914093 4.506851 6.162544 4.777028 2.434704 23 C 5.056935 5.074039 2.788912 5.161398 6.512907 24 C 4.940221 5.573962 7.020012 5.312584 3.585403 25 C 5.598252 3.473945 4.010396 6.516036 6.180357 26 C 6.159377 6.719134 8.317387 6.569564 4.720264 27 C 5.225675 5.826536 7.025386 5.365127 4.128030 28 C 7.354590 7.858932 9.422857 7.643908 5.971500 29 C 6.589080 7.108350 8.299671 6.632220 5.513670 30 C 7.537821 8.027504 9.414135 7.669841 6.301562 31 C 8.921741 9.365538 10.722735 8.981858 7.721682 32 H 1.094982 2.806174 2.643841 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190198 2.642762 34 H 2.721735 1.089870 2.897504 4.203613 3.034230 35 H 2.160695 4.172799 3.509400 1.090494 2.738304 36 H 2.170084 4.239827 2.690728 1.092343 3.443631 37 H 2.162210 4.697339 4.009988 1.092015 2.722319 38 H 3.227619 2.450272 2.685503 3.766773 3.750390 39 H 3.735663 3.917091 2.133652 3.578350 4.908651 40 H 5.159247 5.044452 3.426078 5.644761 6.480117 41 H 5.604432 5.735432 3.423563 5.339638 6.999262 42 H 4.942152 2.860752 3.752342 6.229797 5.529363 43 H 4.948824 5.364548 7.159262 5.825708 3.494257 44 H 6.457685 4.457045 4.797587 7.243221 7.037842 45 H 6.334159 6.888865 8.583802 6.863599 4.839089 46 H 4.581573 5.217809 6.174408 4.623685 3.728507 47 H 8.291674 8.766757 10.410584 8.612631 6.866392 48 H 7.060890 7.545674 8.551020 6.972863 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634779 6.767561 0.000000 19 C 1.383907 2.789598 7.992096 0.000000 20 C 2.756228 1.392130 8.107009 2.428115 0.000000 21 C 3.402631 4.184897 6.871063 4.129588 4.804671 22 C 6.652757 7.247261 1.368387 8.008423 8.521723 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911406 7.745880 1.475047 9.258592 9.117033 25 C 4.534740 4.152863 7.385251 5.131158 4.785214 26 C 9.126263 9.106664 2.508024 10.487703 10.473749 27 C 8.100021 7.516500 2.484482 9.396017 8.888735 28 C 10.322348 10.101154 3.778898 11.675168 11.479565 29 C 9.423558 8.688074 3.763899 10.701180 10.047578 30 C 10.454798 9.913680 4.266649 11.771451 11.286296 31 C 11.808809 11.139392 5.704548 13.109995 12.500610 32 H 2.766070 3.847355 4.314957 3.986229 4.812344 33 H 4.123164 4.470967 3.661015 5.449162 5.722547 34 H 2.941937 4.209915 4.682382 4.229710 5.209678 35 H 4.550437 3.773951 4.072069 5.566406 4.932711 36 H 3.379819 2.959409 5.335497 4.154872 3.803475 37 H 4.573621 4.590053 4.289795 5.531359 5.540834 38 H 3.962453 2.850665 4.918429 5.012225 4.164723 39 H 3.355143 1.083636 6.547203 3.873198 2.148269 40 H 2.153577 3.872235 8.656949 1.082684 3.413447 41 H 3.839271 2.167378 8.869560 3.400619 1.083205 42 H 3.336202 4.693518 7.096379 3.998086 5.204756 43 H 7.568383 8.282364 2.213757 8.915565 9.545273 44 H 5.408965 4.672098 8.125681 5.877815 5.187691 45 H 9.249597 9.498261 2.735426 10.614448 10.840278 46 H 7.331523 6.551557 2.673655 8.582552 7.912752 47 H 11.258270 11.134494 4.655108 12.620053 12.511609 48 H 9.762794 8.772009 4.633949 10.984694 10.096544 21 22 23 24 25 21 C 0.000000 22 C 6.838779 0.000000 23 C 4.756434 8.826553 0.000000 24 C 7.935955 2.536607 9.768555 0.000000 25 C 2.091641 7.702870 5.217588 8.164001 0.000000 26 C 9.019623 3.022337 11.072350 1.401398 9.329272 27 C 8.102208 3.766834 9.714431 1.400883 7.982254 28 C 10.096219 4.404154 12.175174 2.421992 10.203758 29 C 9.283201 4.948126 10.949274 2.422092 8.983942 30 C 10.214365 5.202875 12.118765 2.791740 10.045995 31 C 11.476835 6.616592 13.395771 4.229655 11.165123 32 H 4.769657 4.230353 4.839217 5.697246 5.924818 33 H 3.245551 3.817819 6.101950 4.694165 3.888760 34 H 2.642637 4.446214 5.187801 5.973795 4.134746 35 H 6.321486 4.870491 5.692978 4.864237 6.511051 36 H 5.984280 5.798387 4.301789 6.375709 6.461951 37 H 6.875045 4.677483 5.930377 5.330657 7.535838 38 H 3.770737 5.622575 5.056351 5.623930 3.250718 39 H 4.679953 7.217283 3.372181 7.354284 4.237075 40 H 4.581978 8.525219 2.163095 9.987338 5.830070 41 H 5.641258 9.388979 2.141594 9.781063 5.299128 42 H 1.081186 6.863204 4.882317 8.275308 3.152559 43 H 7.558642 1.079931 9.797249 2.941660 8.489005 44 H 3.136003 8.552049 5.751021 8.775872 1.080514 45 H 9.163835 2.726648 11.317424 2.162043 9.695369 46 H 7.457087 4.031383 8.803736 2.146765 7.220765 47 H 10.970485 5.067831 13.169759 3.406303 11.140355 48 H 9.612599 5.890392 11.101037 3.406751 9.088433 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428700 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722180 2.455584 2.455115 1.437915 32 H 6.805413 6.152854 8.075670 7.531881 8.391885 33 H 5.793956 4.974039 6.893703 6.218442 7.075085 34 H 7.004456 6.441795 8.237017 7.763141 8.570184 35 H 6.184700 4.663345 7.125245 5.846759 6.979256 36 H 7.651416 6.350110 8.709234 7.585754 8.679475 37 H 6.461348 5.534589 7.555035 6.775373 7.690670 38 H 6.962718 5.268642 7.825776 6.358756 7.562029 39 H 8.745075 6.945782 9.631636 8.025428 9.311117 40 H 11.158241 10.231461 12.394069 11.563460 12.578620 41 H 11.162336 9.422307 12.094425 10.502086 11.793542 42 H 9.289223 8.602849 10.445399 9.838503 10.693810 43 H 2.915830 4.304331 4.246504 5.302459 5.276729 44 H 9.947874 8.450141 10.721563 9.342913 10.443887 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409329 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400784 3.328661 0.000000 34 H 9.948916 2.561725 1.782501 0.000000 35 H 8.227834 3.061641 4.270741 4.700121 0.000000 36 H 9.964096 2.502124 4.748383 4.521423 1.777446 37 H 9.003268 2.487971 4.909416 4.831385 1.774742 38 H 8.742595 4.038741 2.568723 3.507330 3.451256 39 H 10.468111 4.301942 4.513874 4.670641 3.444756 40 H 13.943657 4.520841 6.127500 4.696106 6.452394 41 H 12.943722 5.786629 6.577094 6.217061 5.484004 42 H 12.002957 4.678404 3.636186 2.534511 6.707342 43 H 6.618757 5.166375 4.632637 5.208051 5.933092 44 H 11.474934 6.864967 4.778422 5.186550 7.124944 45 H 4.587305 6.825599 5.997878 7.008146 6.640109 46 H 4.600528 5.593204 4.470903 5.942160 3.822980 47 H 2.674482 8.950906 7.788116 9.076888 8.139958 48 H 2.673190 8.068387 6.704357 8.303132 6.075094 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964522 4.801579 0.000000 39 H 3.097195 4.633676 2.389003 0.000000 40 H 4.973729 6.199903 5.988067 4.955817 0.000000 41 H 4.461142 6.230689 4.723856 2.501635 4.297755 42 H 6.204830 6.991386 4.582111 5.345924 4.213259 43 H 6.842571 5.654555 6.600935 8.272241 9.366256 44 H 7.148837 8.296946 3.767699 4.597793 6.605403 45 H 7.951037 6.661115 7.482487 9.248837 11.197178 46 H 5.534222 4.945390 4.347678 5.924021 9.469617 47 H 9.689438 8.460530 8.859909 10.691189 13.301834 48 H 7.841346 7.199104 6.451505 8.004104 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127527 0.000000 43 H 10.431394 7.514559 0.000000 44 H 5.501814 4.169017 9.341497 0.000000 45 H 11.600513 9.311715 2.266640 10.393278 0.000000 46 H 8.400502 8.025046 4.774354 7.657011 4.295509 47 H 13.147526 11.272880 4.702305 11.668671 2.461120 48 H 10.446443 10.258357 6.322358 9.332942 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907664814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000001 0.000001 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2850 862. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000910 -0.000003107 -0.000001936 2 9 0.000000606 -0.000002416 0.000000007 3 9 -0.000000208 0.000001279 0.000000750 4 8 -0.000000407 0.000001279 0.000000683 5 7 0.000000458 -0.000001134 0.000003454 6 7 -0.000000180 -0.000000223 -0.000001617 7 7 -0.000000448 0.000000605 0.000004112 8 7 -0.000000120 -0.000001267 0.000005361 9 7 -0.000000664 0.000002652 -0.000001147 10 6 -0.000000012 0.000000087 0.000000112 11 6 0.000000376 -0.000000587 -0.000001543 12 6 0.000000131 -0.000001635 0.000001503 13 6 0.000000276 0.000000372 0.000000443 14 6 -0.000000006 0.000001147 -0.000002668 15 6 0.000000461 -0.000001088 -0.000001784 16 6 -0.000000025 -0.000000898 0.000000191 17 6 -0.000000554 0.000001920 0.000000557 18 6 0.000000426 -0.000001079 -0.000001820 19 6 0.000000076 -0.000000633 0.000000326 20 6 -0.000000525 0.000002245 0.000000878 21 6 -0.000000293 -0.000001894 0.000003695 22 6 0.000000564 -0.000002814 -0.000001896 23 6 -0.000000317 0.000001007 0.000000541 24 6 0.000000313 -0.000000270 -0.000001581 25 6 -0.000000272 0.000000026 0.000005114 26 6 0.000000269 -0.000001135 -0.000002043 27 6 -0.000000215 0.000001289 -0.000001032 28 6 0.000000142 -0.000000496 -0.000001701 29 6 -0.000000665 0.000002188 -0.000001256 30 6 -0.000000425 0.000001193 -0.000001284 31 6 0.000000248 0.000002322 -0.000001595 32 1 0.000000418 -0.000001441 -0.000001885 33 1 0.000000246 -0.000001468 0.000001548 34 1 0.000000514 -0.000002534 0.000001117 35 1 -0.000000320 0.000001961 -0.000002375 36 1 -0.000000190 0.000001477 -0.000002691 37 1 0.000000088 0.000000635 -0.000004008 38 1 -0.000000492 0.000001504 0.000001920 39 1 -0.000000687 0.000002936 0.000000832 40 1 0.000000317 -0.000001594 0.000000107 41 1 -0.000000784 0.000003476 0.000001080 42 1 0.000000569 -0.000003146 0.000003477 43 1 0.000000929 -0.000003775 -0.000002029 44 1 -0.000000605 0.000001046 0.000006299 45 1 0.000000690 -0.000002350 -0.000002526 46 1 -0.000000367 0.000001954 -0.000000806 47 1 0.000000401 -0.000000976 -0.000002264 48 1 -0.000000646 0.000003359 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006299 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000085 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 1.77D-11 DEPred=-3.52D-11 R=-5.04D-01 Trust test=-5.04D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-9.63211246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981796D-03 Quartic linear search produced a step of -0.68201. Iteration 1 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84888 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00001 0.00000 0.00001 -2.90086 D6 -0.82200 0.00000 0.00001 0.00000 0.00001 -0.82199 D7 1.29999 -0.00000 0.00001 0.00000 0.00001 1.30000 D8 3.02899 -0.00000 -0.00001 -0.00001 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00002 -0.00000 -0.00002 -1.01977 D11 1.05772 -0.00000 -0.00002 -0.00000 -0.00002 1.05770 D12 3.12698 -0.00000 -0.00002 -0.00000 -0.00002 3.12696 D13 1.96673 -0.00000 -0.00003 -0.00001 -0.00005 1.96669 D14 -2.23899 -0.00000 -0.00003 -0.00001 -0.00005 -2.23903 D15 -0.16973 -0.00000 -0.00003 -0.00001 -0.00005 -0.16977 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00001 0.00001 0.00002 -3.01910 D19 0.12974 0.00000 0.00002 0.00001 0.00003 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13236 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 0.00000 -0.00001 0.00000 -0.00001 -0.92972 D31 1.22383 -0.00000 -0.00001 0.00000 -0.00001 1.22382 D32 -3.00988 0.00000 -0.00001 0.00000 -0.00001 -3.00989 D33 -2.99580 -0.00000 -0.00001 0.00000 -0.00001 -2.99581 D34 -0.84226 -0.00000 -0.00001 0.00000 -0.00001 -0.84227 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00001 1.20721 D36 1.16423 -0.00000 -0.00001 0.00000 -0.00001 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00001 -2.96542 D38 -0.91593 -0.00000 -0.00001 0.00000 -0.00001 -0.91594 D39 1.29037 -0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 -0.00000 0.00000 -0.00000 1.25773 D44 -0.85361 0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00001 -0.00000 -0.00001 0.09974 D50 1.18183 0.00000 -0.00000 0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 -0.00001 -0.00000 -0.00001 -1.95864 D52 -0.93700 0.00000 -0.00000 -0.00000 -0.00001 -0.93700 D53 2.20573 0.00000 -0.00001 -0.00000 -0.00001 2.20572 D54 1.10591 0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 -0.00001 0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 -0.00001 0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00001 0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 -0.00001 0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00001 0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00001 0.00000 -0.00000 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 -0.00000 -0.00000 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00000 -0.00000 -0.00001 0.18416 D91 0.19220 -0.00000 -0.00000 -0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 -0.00000 -0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.871498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549770 2.613157 2 9 0 -3.555806 -0.925779 1.739884 3 9 0 -6.938353 -0.987062 -1.492556 4 8 0 -0.783352 0.307715 -1.220965 5 7 0 -2.204887 2.004743 0.785062 6 7 0 1.569474 -1.036507 0.238547 7 7 0 -1.995505 2.742861 -0.324595 8 7 0 -3.831070 3.466066 0.764888 9 7 0 8.697606 0.778791 -1.731838 10 6 0 -1.506804 -0.179100 -0.116111 11 6 0 -0.867423 -1.537316 0.291548 12 6 0 -1.388672 0.834270 1.047757 13 6 0 -2.976216 -0.397395 -0.489823 14 6 0 -0.783726 -2.490945 -0.902946 15 6 0 0.499034 -1.348833 0.899828 16 6 0 -3.934696 -0.765129 0.452715 17 6 0 -3.419992 -0.236707 -1.803081 18 6 0 2.669534 -0.932282 1.066359 19 6 0 -5.270005 -0.969417 0.152026 20 6 0 -4.751631 -0.432628 -2.158578 21 6 0 -3.307946 2.438361 1.413193 22 6 0 2.416824 -1.173167 2.389460 23 6 0 -5.651478 -0.795724 -1.169779 24 6 0 3.974365 -0.574140 0.479066 25 6 0 -2.994502 3.608082 -0.292229 26 6 0 5.158472 -0.666098 1.222941 27 6 0 4.034982 -0.132624 -0.849039 28 6 0 6.375833 -0.316986 0.660364 29 6 0 5.247866 0.217499 -1.423048 30 6 0 6.421635 0.126963 -0.666854 31 6 0 7.682352 0.488003 -1.256637 32 1 0 -1.519059 -1.968851 1.058447 33 1 0 -0.344500 1.144790 1.133300 34 1 0 -1.720155 0.407367 1.994167 35 1 0 -0.125944 -2.073299 -1.665882 36 1 0 -1.773977 -2.651236 -1.335292 37 1 0 -0.383418 -3.454985 -0.582203 38 1 0 -1.027223 1.242329 -1.341105 39 1 0 -2.694798 0.040890 -2.558925 40 1 0 -5.980315 -1.250630 0.919218 41 1 0 -5.092956 -0.308907 -3.179129 42 1 0 -3.676143 1.985223 2.323171 43 1 0 3.096203 -1.142908 3.228375 44 1 0 -3.115929 4.364874 -1.053827 45 1 0 5.135629 -1.024027 2.246409 46 1 0 3.118270 -0.065543 -1.422783 47 1 0 7.289903 -0.391356 1.238471 48 1 0 5.291617 0.561340 -2.450351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530783 4.239651 6.295574 0.000000 5 N 4.975746 3.365209 6.045175 2.987442 0.000000 6 N 2.561234 5.341795 8.682297 3.077807 4.877877 7 N 5.885704 4.489492 6.301444 2.864041 1.349073 8 N 7.045473 4.507182 5.880612 4.817404 2.186399 9 N 9.345099 12.849300 15.737176 9.506390 11.256203 10 C 3.802520 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114331 6.351534 2.387237 3.818187 12 C 3.569929 2.876331 6.369411 2.406403 1.450939 13 C 4.990433 2.363621 4.129371 2.416693 2.826756 14 C 3.953124 4.137477 6.363076 2.816670 5.008021 15 C 1.744472 4.162499 7.821068 2.981011 4.309389 16 C 5.225809 1.351358 3.585428 3.726013 3.282511 17 C 6.219882 3.611906 3.610862 2.754474 3.633052 18 C 2.534955 6.261672 9.942964 4.323409 5.697827 19 C 6.537326 2.337022 2.342722 4.862739 4.317558 20 C 7.374199 4.107456 2.352177 4.144209 4.592570 21 C 5.820734 3.389041 5.775531 4.225165 1.341384 22 C 1.715217 6.012941 10.130351 5.046712 5.833817 23 C 7.481094 3.588159 1.340464 4.991878 4.852113 24 C 3.980968 7.643088 11.097081 5.128708 6.702793 25 C 7.009251 5.000044 6.173337 4.079725 2.086802 26 C 4.698244 8.733460 12.402021 6.498174 7.845011 27 C 4.972983 8.059260 11.025346 4.852686 6.795189 28 C 6.073532 10.008669 13.503763 7.428564 8.890148 29 C 6.290370 9.424217 12.245804 6.035276 7.975808 30 C 6.755828 10.317461 13.431758 7.228523 8.947123 31 C 8.189494 11.716404 14.696819 8.467699 10.209140 32 H 2.789255 2.387613 6.069619 3.304503 4.041603 33 H 3.266068 3.868810 7.410722 2.536897 2.078901 34 H 3.218257 2.282884 6.428939 3.350314 2.061191 35 H 4.400735 4.967897 6.900643 2.509854 5.192260 36 H 4.818384 3.950800 5.428166 3.122467 5.134172 37 H 3.891542 4.674720 7.063042 3.837430 5.915724 38 H 5.159530 4.537281 6.319381 0.973350 2.547303 39 H 6.419172 4.489492 4.494617 2.348395 3.908833 40 H 6.954875 2.580167 2.608440 5.832431 4.986913 41 H 8.326442 5.190380 2.590350 4.773606 5.422981 42 H 5.678571 2.971302 5.834060 4.872697 2.128557 43 H 2.451321 6.819970 11.090708 6.078806 6.631670 44 H 7.964976 5.999111 6.591406 4.682883 3.127576 45 H 4.423837 8.706737 12.639710 6.987886 8.074166 46 H 4.905135 7.435440 10.098997 3.924628 6.123452 47 H 6.774301 10.870439 14.500229 8.468469 9.802955 48 H 7.116546 9.901843 12.364752 6.203303 8.291495 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962688 13.054609 0.000000 10 C 3.213163 2.969874 4.411984 10.375843 0.000000 11 C 2.488391 4.469017 5.834473 10.047299 1.555552 12 C 3.592389 2.427822 3.601621 10.462420 1.547728 13 C 4.647826 3.293980 4.151073 11.798480 1.531824 14 C 2.992649 5.403297 6.895937 10.063493 2.546875 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515016 4.082972 4.243960 12.912436 2.561572 17 C 5.450018 3.618413 4.524818 12.160283 2.551367 18 C 1.380677 6.099510 7.854566 6.862604 4.405374 19 C 6.840355 4.972980 4.703152 14.202089 3.854631 20 C 6.787286 4.587314 4.959223 13.510426 3.842506 21 C 6.102764 2.198893 1.322927 12.521129 3.526186 22 C 2.315838 6.493845 7.949710 7.761666 4.760348 23 C 7.360944 5.157718 5.021919 14.446148 4.320736 24 C 2.460718 6.876607 8.793735 5.387719 5.527523 25 C 6.533285 1.321987 1.355548 12.115393 4.072715 26 C 3.739939 8.074358 9.904366 4.831551 6.815874 27 C 2.842283 6.701509 8.799437 4.832192 5.590236 28 C 4.878189 8.967280 10.885921 3.509129 7.921988 29 C 4.226582 7.749224 9.887736 3.508719 6.891367 30 C 5.071182 8.820902 10.877383 2.595980 7.953436 31 C 6.475105 9.980682 12.062932 1.158064 9.283665 32 H 3.328744 4.933563 5.913535 10.941456 2.140781 33 H 3.036765 2.721232 4.204785 9.492242 2.159783 34 H 3.998579 3.302575 3.914425 11.070267 2.200621 35 H 2.752495 5.337575 7.093741 9.273284 2.810081 36 H 4.032739 5.492437 6.787029 11.026168 2.769339 37 H 3.215035 6.409249 7.848687 10.085213 3.494375 38 H 3.798846 2.054862 4.152320 9.743708 1.936768 39 H 5.212547 3.575177 4.906187 11.446197 2.725264 40 H 7.583434 5.777002 5.185585 15.052840 4.715122 41 H 7.523156 5.201524 5.603395 13.908894 4.717988 42 H 6.402579 3.226334 2.155260 13.077012 3.916685 43 H 3.358764 7.324500 8.677473 7.724788 5.770805 44 H 7.266234 2.101917 2.151048 12.364436 4.910835 45 H 4.092569 8.464785 10.136939 5.635981 7.100515 46 H 2.470133 5.936653 8.096388 5.651318 4.807453 47 H 5.842891 9.923976 11.780494 3.489069 8.902921 48 H 4.861856 7.898103 10.099437 3.487736 7.226027 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393660 3.839904 4.494283 17 C 3.548896 3.660674 1.395495 3.583536 4.888896 18 C 3.671031 4.426069 5.880672 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853319 5.829663 20 C 4.723401 4.816130 2.436818 4.643011 6.145141 21 C 4.797942 2.527897 3.431185 6.002853 5.394393 22 C 3.914093 4.506858 6.162546 4.777028 2.434704 23 C 5.056937 5.074037 2.788912 5.161393 6.512909 24 C 4.940221 5.573975 7.020012 5.312582 3.585404 25 C 5.598248 3.473944 4.010389 6.516028 6.180355 26 C 6.159378 6.719144 8.317386 6.569565 4.720265 27 C 5.225674 5.826555 7.025385 5.365121 4.128030 28 C 7.354590 7.858944 9.422856 7.643907 5.971501 29 C 6.589080 7.108369 8.299670 6.632215 5.513670 30 C 7.537821 8.027520 9.414133 7.669838 6.301562 31 C 8.921741 9.365555 10.722734 8.981855 7.721682 32 H 1.094982 2.806172 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721738 1.089870 2.897505 4.203614 3.034240 35 H 2.160695 4.172802 3.509391 1.090494 2.738306 36 H 2.170084 4.239827 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722318 38 H 3.227618 2.450269 2.685507 3.766777 3.750381 39 H 3.735669 3.917087 2.133652 3.578358 4.908651 40 H 5.159246 5.044454 3.426079 5.644749 6.480122 41 H 5.604436 5.735428 3.423563 5.339640 6.999263 42 H 4.942133 2.860751 3.752293 6.229766 5.529370 43 H 4.948823 5.364554 7.159265 5.825708 3.494256 44 H 6.457682 4.457044 4.797586 7.243217 7.037838 45 H 6.334160 6.888870 8.583802 6.863603 4.839090 46 H 4.581572 5.217831 6.174407 4.623676 3.728506 47 H 8.291675 8.766767 10.410583 8.612632 6.866393 48 H 7.060889 7.545696 8.551018 6.972855 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767558 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402599 4.184850 6.871084 4.129548 4.804618 22 C 6.652765 7.247260 1.368387 8.008431 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911410 7.745875 1.475047 9.258595 9.117028 25 C 4.534741 4.152844 7.385254 5.131157 4.785195 26 C 9.126267 9.106659 2.508024 10.487707 10.473745 27 C 8.100024 7.516493 2.484482 9.396017 8.888726 28 C 10.322352 10.101148 3.778898 11.675171 11.479558 29 C 9.423560 8.688066 3.763899 10.701179 10.047567 30 C 10.454801 9.913672 4.266649 11.771451 11.286287 31 C 11.808812 11.139383 5.704548 13.109995 12.500600 32 H 2.766073 3.847364 4.314957 3.986234 4.812354 33 H 4.123165 4.470964 3.661026 5.449162 5.722544 34 H 2.941940 4.209913 4.682399 4.229711 5.209676 35 H 4.550424 3.773943 4.072071 5.566391 4.932701 36 H 3.379804 2.959416 5.335496 4.154858 3.803478 37 H 4.573615 4.590058 4.289790 5.531353 5.540838 38 H 3.962458 2.850669 4.918418 5.012231 4.164728 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839270 2.167378 8.869556 3.400619 1.083205 42 H 3.336149 4.693458 7.096410 3.998020 5.204686 43 H 7.568391 8.282364 2.213758 8.915575 9.545275 44 H 5.408972 4.672086 8.125678 5.877822 5.187680 45 H 9.249603 9.498257 2.735426 10.614454 10.840275 46 H 7.331524 6.551549 2.673655 8.582550 7.912742 47 H 11.258274 11.134488 4.655109 12.620056 12.511602 48 H 9.762795 8.772000 4.633949 10.984692 10.096531 21 22 23 24 25 21 C 0.000000 22 C 6.838803 0.000000 23 C 4.756384 8.826558 0.000000 24 C 7.935982 2.536607 9.768553 0.000000 25 C 2.091640 7.702872 5.217578 8.164005 0.000000 26 C 9.019651 3.022337 11.072350 1.401398 9.329273 27 C 8.102237 3.766834 9.714426 1.400883 7.982265 28 C 10.096250 4.404154 12.175172 2.421992 10.203762 29 C 9.283232 4.948127 10.949267 2.422092 8.983954 30 C 10.214397 5.202875 12.118760 2.791740 10.046003 31 C 11.476870 6.616593 13.395765 4.229655 11.165133 32 H 4.769642 4.230353 4.839225 5.697246 5.924816 33 H 3.245563 3.817823 6.101948 4.694182 3.888759 34 H 2.642640 4.446227 5.187801 5.973813 4.134748 35 H 6.321465 4.870494 5.692964 4.864238 6.511040 36 H 5.984248 5.798386 4.301782 6.375708 6.461944 37 H 6.875027 4.677481 5.930376 5.330650 7.535831 38 H 3.770722 5.622561 5.056356 5.623919 3.250709 39 H 4.679908 7.217279 3.372181 7.354276 4.237049 40 H 4.581945 8.525230 2.163095 9.987343 5.830074 41 H 5.641202 9.388979 2.141594 9.781055 5.299104 42 H 1.081186 6.863240 4.882244 8.275345 3.152559 43 H 7.558671 1.079931 9.797256 2.941661 8.489008 44 H 3.136003 8.552045 5.751020 8.775870 1.080514 45 H 9.163860 2.726648 11.317426 2.162044 9.695367 46 H 7.457114 4.031384 8.803729 2.146765 7.220779 47 H 10.970517 5.067831 13.169758 3.406303 11.140356 48 H 9.612631 5.890393 11.101028 3.406751 9.088449 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722181 2.455584 2.455115 1.437916 32 H 6.805413 6.152853 8.075670 7.531880 8.391885 33 H 5.793967 4.974064 6.893717 6.218467 7.075105 34 H 7.004472 6.441817 8.237034 7.763164 8.570204 35 H 6.184704 4.663341 7.125248 5.846755 6.979255 36 H 7.651417 6.350106 8.709234 7.585751 8.679474 37 H 6.461345 5.534577 7.555030 6.775361 7.690661 38 H 6.962705 5.268638 7.825764 6.358752 7.562020 39 H 8.745067 6.945772 9.631627 8.025416 9.311106 40 H 11.158248 10.231463 12.394074 11.563462 12.578623 41 H 11.162329 9.422295 12.094415 10.502072 11.793529 42 H 9.289265 8.602885 10.445444 9.838543 10.693854 43 H 2.915830 4.304333 4.246504 5.302461 5.276730 44 H 9.947867 8.450145 10.721558 9.342917 10.443887 45 H 1.084491 3.404089 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400805 3.328657 0.000000 34 H 9.948938 2.561723 1.782501 0.000000 35 H 8.227833 3.061641 4.270748 4.700125 0.000000 36 H 9.964094 2.502123 4.748385 4.521421 1.777446 37 H 9.003259 2.487972 4.909419 4.831388 1.774742 38 H 8.742588 4.038741 2.568716 3.507328 3.451257 39 H 10.468100 4.301953 4.513869 4.670640 3.444754 40 H 13.943661 4.520844 6.127502 4.696108 6.452379 41 H 12.943707 5.786640 6.577090 6.217059 5.483995 42 H 12.003004 4.678380 3.636202 2.534514 6.707314 43 H 6.618759 5.166374 4.632639 5.208064 5.933095 44 H 11.474935 6.864967 4.778418 5.186551 7.124935 45 H 4.587305 6.825600 5.997882 7.008159 6.640116 46 H 4.600529 5.593202 4.470933 5.942184 3.822971 47 H 2.674482 8.950906 7.788127 9.076904 8.139962 48 H 2.673190 8.068386 6.704386 8.303156 6.075087 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964533 4.801581 0.000000 39 H 3.097213 4.633686 2.389005 0.000000 40 H 4.973710 6.199895 5.988073 4.955817 0.000000 41 H 4.461150 6.230696 4.723859 2.501634 4.297755 42 H 6.204784 6.991358 4.582094 5.345870 4.213198 43 H 6.842571 5.654553 6.600921 8.272238 9.366269 44 H 7.148836 8.296941 3.767692 4.597772 6.605415 45 H 7.951040 6.661117 7.482471 9.248830 11.197187 46 H 5.534216 4.945373 4.347679 5.924011 9.469617 47 H 9.689439 8.460528 8.859895 10.691179 13.301841 48 H 7.841341 7.199089 6.451505 8.004092 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127454 0.000000 43 H 10.431395 7.514604 0.000000 44 H 5.501798 4.169017 9.341494 0.000000 45 H 11.600509 9.311756 2.266638 10.393268 0.000000 46 H 8.400489 8.025077 4.774356 7.657020 4.295509 47 H 13.147516 11.272927 4.702305 11.668663 2.461120 48 H 10.446426 10.258396 6.322360 9.332951 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894091 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911882451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 612. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000766 -0.000003138 -0.000001975 2 9 0.000000548 -0.000002433 -0.000000089 3 9 -0.000000284 0.000001275 0.000000722 4 8 -0.000000318 0.000001406 0.000000660 5 7 -0.000000029 -0.000001278 0.000003032 6 7 0.000000096 -0.000000122 -0.000001518 7 7 -0.000000325 0.000000275 0.000003856 8 7 0.000000008 -0.000001262 0.000005329 9 7 -0.000000542 0.000002719 -0.000001211 10 6 0.000000061 0.000000029 0.000000206 11 6 0.000000206 -0.000000482 -0.000001525 12 6 0.000000318 -0.000001419 0.000001532 13 6 -0.000000014 0.000000393 0.000000443 14 6 -0.000000034 0.000001023 -0.000002731 15 6 0.000000383 -0.000001119 -0.000001703 16 6 0.000000112 -0.000000871 0.000000289 17 6 -0.000000522 0.000001895 0.000000591 18 6 0.000000356 -0.000001123 -0.000001794 19 6 0.000000072 -0.000000611 0.000000273 20 6 -0.000000536 0.000002251 0.000000850 21 6 0.000000102 -0.000001848 0.000004045 22 6 0.000000712 -0.000002761 -0.000001959 23 6 -0.000000246 0.000000997 0.000000586 24 6 0.000000213 -0.000000303 -0.000001603 25 6 -0.000000348 0.000000116 0.000005376 26 6 0.000000330 -0.000001127 -0.000002074 27 6 -0.000000227 0.000001321 -0.000001076 28 6 0.000000152 -0.000000407 -0.000001799 29 6 -0.000000499 0.000002118 -0.000001072 30 6 -0.000000279 0.000001249 -0.000001415 31 6 -0.000000158 0.000002175 -0.000001405 32 1 0.000000387 -0.000001426 -0.000001909 33 1 0.000000223 -0.000001424 0.000001652 34 1 0.000000438 -0.000002625 0.000001065 35 1 -0.000000281 0.000002000 -0.000002385 36 1 -0.000000166 0.000001485 -0.000002676 37 1 0.000000094 0.000000662 -0.000004006 38 1 -0.000000493 0.000001530 0.000001884 39 1 -0.000000659 0.000002909 0.000000867 40 1 0.000000338 -0.000001592 0.000000142 41 1 -0.000000801 0.000003474 0.000001077 42 1 0.000000464 -0.000003156 0.000003481 43 1 0.000000941 -0.000003745 -0.000002096 44 1 -0.000000587 0.000001019 0.000006261 45 1 0.000000673 -0.000002381 -0.000002509 46 1 -0.000000355 0.000001950 -0.000000792 47 1 0.000000378 -0.000000989 -0.000002284 48 1 -0.000000669 0.000003372 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000029 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= -1.36D-11 DEPred=-2.87D-11 R= 4.75D-01 Trust test= 4.75D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.21197135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.30000 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02897 0.00000 0.00000 0.00001 0.00001 3.02898 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05770 D12 3.12696 -0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00002 0.00002 1.96671 D14 -2.23903 0.00000 0.00000 0.00002 0.00002 -2.23901 D15 -0.16977 0.00000 0.00000 0.00002 0.00002 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08751 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18417 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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 0.000007 0.000004 NO Predicted change in Energy=-4.189369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549769 2.613157 2 9 0 -3.555809 -0.925778 1.739882 3 9 0 -6.938352 -0.987073 -1.492561 4 8 0 -0.783353 0.307714 -1.220967 5 7 0 -2.204889 2.004743 0.785060 6 7 0 1.569473 -1.036504 0.238548 7 7 0 -1.995511 2.742858 -0.324600 8 7 0 -3.831057 3.466082 0.764902 9 7 0 8.697606 0.778786 -1.731840 10 6 0 -1.506806 -0.179101 -0.116113 11 6 0 -0.867424 -1.537316 0.291547 12 6 0 -1.388675 0.834269 1.047756 13 6 0 -2.976217 -0.397397 -0.489825 14 6 0 -0.783725 -2.490945 -0.902946 15 6 0 0.499032 -1.348831 0.899828 16 6 0 -3.934697 -0.765129 0.452713 17 6 0 -3.419992 -0.236714 -1.803084 18 6 0 2.669533 -0.932280 1.066360 19 6 0 -5.270006 -0.969421 0.152023 20 6 0 -4.751630 -0.432638 -2.158582 21 6 0 -3.307936 2.438373 1.413203 22 6 0 2.416822 -1.173165 2.389461 23 6 0 -5.651477 -0.795732 -1.169783 24 6 0 3.974364 -0.574138 0.479067 25 6 0 -2.994498 3.608089 -0.292224 26 6 0 5.158471 -0.666100 1.222941 27 6 0 4.034980 -0.132618 -0.849037 28 6 0 6.375832 -0.316989 0.660363 29 6 0 5.247864 0.217503 -1.423046 30 6 0 6.421635 0.126963 -0.666854 31 6 0 7.682352 0.488001 -1.256638 32 1 0 -1.519060 -1.968851 1.058446 33 1 0 -0.344503 1.144789 1.133301 34 1 0 -1.720160 0.407366 1.994164 35 1 0 -0.125941 -2.073301 -1.665881 36 1 0 -1.773975 -2.651236 -1.335294 37 1 0 -0.383419 -3.454985 -0.582201 38 1 0 -1.027229 1.242327 -1.341109 39 1 0 -2.694797 0.040881 -2.558928 40 1 0 -5.980316 -1.250633 0.919215 41 1 0 -5.092954 -0.308921 -3.179134 42 1 0 -3.676129 1.985240 2.323186 43 1 0 3.096202 -1.142907 3.228376 44 1 0 -3.115925 4.364882 -1.053821 45 1 0 5.135628 -1.024033 2.246407 46 1 0 3.118268 -0.065533 -1.422780 47 1 0 7.289903 -0.391364 1.238468 48 1 0 5.291616 0.561348 -2.450349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741554 4.679107 0.000000 4 O 4.530784 4.239652 6.295574 0.000000 5 N 4.975747 3.365208 6.045179 2.987443 0.000000 6 N 2.561234 5.341796 8.682296 3.077807 4.877875 7 N 5.885706 4.489489 6.301444 2.864040 1.349073 8 N 7.045472 4.507193 5.880647 4.817412 2.186399 9 N 9.345099 12.849302 15.737175 9.506391 11.256205 10 C 3.802521 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114333 6.351533 2.387238 3.818187 12 C 3.569929 2.876330 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826757 14 C 3.953124 4.137480 6.363074 2.816671 5.008022 15 C 1.744473 4.162500 7.821066 2.981011 4.309388 16 C 5.225810 1.351358 3.585428 3.726013 3.282512 17 C 6.219882 3.611907 3.610861 2.754474 3.633056 18 C 2.534955 6.261673 9.942963 4.323410 5.697826 19 C 6.537326 2.337022 2.342722 4.862739 4.317560 20 C 7.374198 4.107457 2.352176 4.144209 4.592575 21 C 5.820732 3.389052 5.775557 4.225172 1.341384 22 C 1.715217 6.012943 10.130351 5.046714 5.833817 23 C 7.481093 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643089 11.097080 5.128708 6.702792 25 C 7.009251 5.000048 6.173354 4.079731 2.086802 26 C 4.698244 8.733461 12.402020 6.498175 7.845013 27 C 4.972982 8.059261 11.025345 4.852685 6.795186 28 C 6.073532 10.008670 13.503762 7.428566 8.890150 29 C 6.290370 9.424217 12.245803 6.035276 7.975806 30 C 6.755829 10.317462 13.431757 7.228524 8.947124 31 C 8.189495 11.716406 14.696819 8.467700 10.209142 32 H 2.789256 2.387615 6.069617 3.304503 4.041603 33 H 3.266066 3.868808 7.410724 2.536900 2.078901 34 H 3.218259 2.282880 6.428938 3.350314 2.061191 35 H 4.400733 4.967900 6.900643 2.509855 5.192261 36 H 4.818384 3.950803 5.428163 3.122466 5.134173 37 H 3.891541 4.674722 7.063037 3.837431 5.915724 38 H 5.159533 4.537280 6.319378 0.973350 2.547304 39 H 6.419171 4.489492 4.494617 2.348394 3.908838 40 H 6.954876 2.580167 2.608440 5.832431 4.986915 41 H 8.326441 5.190380 2.590350 4.773606 5.422987 42 H 5.678567 2.971320 5.834095 4.872705 2.128557 43 H 2.451321 6.819972 11.090708 6.078808 6.631672 44 H 7.964977 5.999113 6.591423 4.682888 3.127575 45 H 4.423837 8.706739 12.639709 6.987888 8.074170 46 H 4.905134 7.435439 10.098995 3.924626 6.123447 47 H 6.774302 10.870441 14.500229 8.468471 9.802959 48 H 7.116546 9.901843 12.364751 6.203302 8.291492 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050961 2.253730 0.000000 9 N 7.614984 10.962693 13.054603 0.000000 10 C 3.213162 2.969873 4.411994 10.375844 0.000000 11 C 2.488391 4.469016 5.834482 10.047299 1.555552 12 C 3.592387 2.427822 3.601622 10.462422 1.547728 13 C 4.647825 3.293978 4.151092 11.798481 1.531824 14 C 2.992649 5.403296 6.895950 10.063491 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082969 4.243979 12.912437 2.561572 17 C 5.450017 3.618414 4.524846 12.160283 2.551367 18 C 1.380677 6.099511 7.854561 6.862604 4.405374 19 C 6.840355 4.972977 4.703178 14.202089 3.854631 20 C 6.787284 4.587315 4.959257 13.510426 3.842506 21 C 6.102762 2.198893 1.322927 12.521125 3.526195 22 C 2.315838 6.493847 7.949705 7.761667 4.760349 23 C 7.360943 5.157717 5.021951 14.446148 4.320736 24 C 2.460718 6.876608 8.793729 5.387720 5.527523 25 C 6.533284 1.321987 1.355548 12.115393 4.072721 26 C 3.739938 8.074363 9.904360 4.831552 6.815875 27 C 2.842283 6.701508 8.799430 4.832192 5.590235 28 C 4.878188 8.967285 10.885915 3.509130 7.921989 29 C 4.226581 7.749224 9.887729 3.508719 6.891366 30 C 5.071181 8.820906 10.877377 2.595980 7.953437 31 C 6.475105 9.980686 12.062926 1.158064 9.283665 32 H 3.328745 4.933561 5.913544 10.941456 2.140781 33 H 3.036762 2.721236 4.204781 9.492245 2.159784 34 H 3.998579 3.302576 3.914424 11.070270 2.200621 35 H 2.752494 5.337576 7.093755 9.273280 2.810082 36 H 4.032739 5.492434 6.787046 11.026165 2.769338 37 H 3.215037 6.409248 7.848699 10.085212 3.494375 38 H 3.798848 2.054861 4.152327 9.743713 1.936768 39 H 5.212545 3.575179 4.906214 11.446196 2.725263 40 H 7.583434 5.776999 5.185608 15.052841 4.715123 41 H 7.523154 5.201526 5.603432 13.908893 4.717988 42 H 6.402576 3.226334 2.155260 13.077005 3.916696 43 H 3.358764 7.324504 8.677466 7.724789 5.770806 44 H 7.266233 2.101917 2.151048 12.364437 4.910840 45 H 4.092569 8.464791 10.136935 5.635981 7.100517 46 H 2.470134 5.936648 8.096380 5.651319 4.807451 47 H 5.842891 9.923983 11.780489 3.489070 8.902923 48 H 4.861856 7.898101 10.099430 3.487736 7.226026 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839906 4.494283 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426069 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853319 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797949 2.527898 3.431202 6.002863 5.394394 22 C 3.914093 4.506859 6.162546 4.777027 2.434704 23 C 5.056935 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573975 7.020012 5.312581 3.585404 25 C 5.598252 3.473945 4.010399 6.516036 6.180357 26 C 6.159377 6.719146 8.317387 6.569563 4.720264 27 C 5.225674 5.826553 7.025384 5.365122 4.128030 28 C 7.354589 7.858946 9.422856 7.643905 5.971500 29 C 6.589079 7.108369 8.299670 6.632214 5.513669 30 C 7.537820 8.027521 9.414133 7.669837 6.301561 31 C 8.921741 9.365557 10.722734 8.981853 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642764 34 H 2.721737 1.089870 2.897503 4.203613 3.034240 35 H 2.160695 4.172803 3.509392 1.090494 2.738305 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685505 3.766777 3.750384 39 H 3.735666 3.917089 2.133652 3.578354 4.908649 40 H 5.159246 5.044453 3.426079 5.644750 6.480122 41 H 5.604434 5.735430 3.423563 5.339636 6.999261 42 H 4.942142 2.860752 3.752314 6.229779 5.529371 43 H 4.948824 5.364555 7.159265 5.825707 3.494257 44 H 6.457686 4.457045 4.797595 7.243224 7.037840 45 H 6.334160 6.888874 8.583803 6.863600 4.839090 46 H 4.581572 5.217827 6.174406 4.623679 3.728506 47 H 8.291674 8.766771 10.410584 8.612629 6.866393 48 H 7.060889 7.545694 8.551018 6.972856 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402617 4.184872 6.871080 4.129570 4.804644 22 C 6.652765 7.247260 1.368387 8.008431 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745874 1.475047 9.258595 9.117027 25 C 4.534749 4.152861 7.385252 5.131168 4.785214 26 C 9.126268 9.106659 2.508024 10.487708 10.473744 27 C 8.100023 7.516491 2.484482 9.396016 8.888725 28 C 10.322353 10.101148 3.778898 11.675171 11.479558 29 C 9.423559 8.688065 3.763899 10.701178 10.047566 30 C 10.454801 9.913672 4.266649 11.771452 11.286286 31 C 11.808812 11.139383 5.704548 13.109995 12.500600 32 H 2.766073 3.847362 4.314957 3.986233 4.812352 33 H 4.123164 4.470966 3.661025 5.449162 5.722546 34 H 2.941937 4.209913 4.682400 4.229709 5.209675 35 H 4.550426 3.773943 4.072069 5.566393 4.932700 36 H 3.379806 2.959411 5.335496 4.154858 3.803474 37 H 4.573615 4.590055 4.289791 5.531352 5.540833 38 H 3.962456 2.850666 4.918421 5.012228 4.164725 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336173 4.693484 7.096404 3.998051 5.204717 43 H 7.568393 8.282365 2.213758 8.915576 9.545275 44 H 5.408979 4.672102 8.125676 5.877832 5.187699 45 H 9.249604 9.498257 2.735426 10.614455 10.840275 46 H 7.331523 6.551548 2.673655 8.582550 7.912741 47 H 11.258276 11.134488 4.655109 12.620057 12.511602 48 H 9.762795 8.771998 4.633949 10.984691 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838798 0.000000 23 C 4.756410 8.826558 0.000000 24 C 7.935977 2.536607 9.768553 0.000000 25 C 2.091640 7.702871 5.217594 8.164003 0.000000 26 C 9.019646 3.022337 11.072349 1.401398 9.329273 27 C 8.102231 3.766834 9.714425 1.400883 7.982261 28 C 10.096245 4.404154 12.175171 2.421992 10.203762 29 C 9.283226 4.948127 10.949266 2.422092 8.983951 30 C 10.214392 5.202875 12.118760 2.791740 10.046002 31 C 11.476865 6.616593 13.395765 4.229655 11.165132 32 H 4.769650 4.230353 4.839223 5.697246 5.924820 33 H 3.245558 3.817822 6.101950 4.694181 3.888759 34 H 2.642639 4.446230 5.187799 5.973815 4.134747 35 H 6.321476 4.870491 5.692965 4.864236 6.511048 36 H 5.984262 5.798386 4.301780 6.375707 6.461952 37 H 6.875036 4.677481 5.930373 5.330651 7.535837 38 H 3.770728 5.622566 5.056354 5.623923 3.250714 39 H 4.679929 7.217279 3.372181 7.354275 4.237067 40 H 4.581965 8.525231 2.163095 9.987344 5.830083 41 H 5.641229 9.388978 2.141594 9.781054 5.299126 42 H 1.081186 6.863233 4.882277 8.275338 3.152559 43 H 7.558665 1.079931 9.797256 2.941660 8.489006 44 H 3.136003 8.552044 5.751035 8.775868 1.080514 45 H 9.163857 2.726648 11.317426 2.162043 9.695368 46 H 7.457107 4.031384 8.803728 2.146765 7.220774 47 H 10.970513 5.067831 13.169758 3.406303 11.140358 48 H 9.612625 5.890393 11.101027 3.406751 9.088444 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531880 8.391885 33 H 5.793969 4.974062 6.893719 6.218467 7.075107 34 H 7.004476 6.441817 8.237038 7.763165 8.570207 35 H 6.184700 4.663341 7.125243 5.846754 6.979252 36 H 7.651415 6.350106 8.709232 7.585749 8.679471 37 H 6.461344 5.534580 7.555028 6.775363 7.690661 38 H 6.962710 5.268640 7.825770 6.358755 7.562025 39 H 8.745066 6.945770 9.631626 8.025415 9.311105 40 H 11.158249 10.231463 12.394075 11.563461 12.578623 41 H 11.162327 9.422293 12.094414 10.502070 11.793528 42 H 9.289257 8.602878 10.445437 9.838536 10.693846 43 H 2.915831 4.304333 4.246505 5.302461 5.276730 44 H 9.947868 8.450141 10.721558 9.342914 10.443886 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400808 3.328655 0.000000 34 H 9.948942 2.561722 1.782501 0.000000 35 H 8.227830 3.061641 4.270748 4.700125 0.000000 36 H 9.964092 2.502123 4.748384 4.521419 1.777446 37 H 9.003258 2.487971 4.909418 4.831386 1.774742 38 H 8.742594 4.038741 2.568722 3.507329 3.451259 39 H 10.468099 4.301950 4.513872 4.670639 3.444752 40 H 13.943661 4.520844 6.127501 4.696106 6.452380 41 H 12.943706 5.786637 6.577093 6.217059 5.483994 42 H 12.002997 4.678391 3.636195 2.534512 6.707327 43 H 6.618759 5.166375 4.632639 5.208068 5.933093 44 H 11.474935 6.864971 4.778419 5.186551 7.124944 45 H 4.587305 6.825600 5.997885 7.008164 6.640111 46 H 4.600529 5.593202 4.470929 5.942181 3.822973 47 H 2.674482 8.950906 7.788131 9.076909 8.139957 48 H 2.673190 8.068386 6.704385 8.303156 6.075087 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964530 4.801581 0.000000 39 H 3.097206 4.633681 2.389003 0.000000 40 H 4.973711 6.199894 5.988071 4.955817 0.000000 41 H 4.461144 6.230690 4.723857 2.501634 4.297755 42 H 6.204802 6.991370 4.582100 5.345893 4.213227 43 H 6.842570 5.654552 6.600926 8.272237 9.366270 44 H 7.148844 8.296948 3.767696 4.597791 6.605423 45 H 7.951037 6.661114 7.482478 9.248829 11.197188 46 H 5.534217 4.945378 4.347679 5.924009 9.469616 47 H 9.689436 8.460525 8.859902 10.691178 13.301842 48 H 7.841340 7.199092 6.451507 8.004090 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127486 0.000000 43 H 10.431394 7.514595 0.000000 44 H 5.501820 4.169017 9.341493 0.000000 45 H 11.600507 9.311749 2.266639 10.393269 0.000000 46 H 8.400487 8.025070 4.774355 7.657015 4.295509 47 H 13.147515 11.272919 4.702306 11.668665 2.461120 48 H 10.446424 10.258388 6.322360 9.332947 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5904883860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1292 582. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000836 -0.000003193 -0.000002031 2 9 0.000000532 -0.000002408 -0.000000113 3 9 -0.000000347 0.000001284 0.000000714 4 8 -0.000000362 0.000001450 0.000000725 5 7 0.000000095 -0.000001120 0.000003088 6 7 0.000000096 -0.000000267 -0.000001578 7 7 -0.000000270 0.000000312 0.000004211 8 7 -0.000000241 -0.000001268 0.000005364 9 7 -0.000000592 0.000002736 -0.000001180 10 6 -0.000000135 0.000000033 0.000000288 11 6 0.000000244 -0.000000394 -0.000001561 12 6 0.000000208 -0.000001393 0.000001511 13 6 -0.000000113 0.000000334 0.000000386 14 6 -0.000000035 0.000001046 -0.000002704 15 6 0.000000325 -0.000001067 -0.000001629 16 6 0.000000200 -0.000000870 0.000000139 17 6 -0.000000392 0.000001917 0.000000801 18 6 0.000000391 -0.000001118 -0.000001733 19 6 0.000000152 -0.000000607 0.000000341 20 6 -0.000000553 0.000002261 0.000000798 21 6 0.000000282 -0.000002070 0.000003916 22 6 0.000000678 -0.000002744 -0.000001959 23 6 -0.000000251 0.000000980 0.000000604 24 6 0.000000185 -0.000000310 -0.000001639 25 6 -0.000000224 0.000000025 0.000005121 26 6 0.000000336 -0.000001120 -0.000002086 27 6 -0.000000200 0.000001304 -0.000001085 28 6 0.000000180 -0.000000366 -0.000001939 29 6 -0.000000424 0.000002114 -0.000001047 30 6 -0.000000274 0.000001253 -0.000001365 31 6 -0.000000196 0.000002122 -0.000001387 32 1 0.000000418 -0.000001433 -0.000001893 33 1 0.000000179 -0.000001427 0.000001582 34 1 0.000000511 -0.000002577 0.000001029 35 1 -0.000000285 0.000001990 -0.000002400 36 1 -0.000000151 0.000001474 -0.000002673 37 1 0.000000103 0.000000647 -0.000004024 38 1 -0.000000417 0.000001521 0.000001886 39 1 -0.000000704 0.000002906 0.000000853 40 1 0.000000319 -0.000001600 0.000000138 41 1 -0.000000813 0.000003489 0.000001048 42 1 0.000000433 -0.000003155 0.000003470 43 1 0.000000923 -0.000003727 -0.000002082 44 1 -0.000000644 0.000001061 0.000006244 45 1 0.000000673 -0.000002369 -0.000002471 46 1 -0.000000369 0.000001952 -0.000000805 47 1 0.000000367 -0.000000973 -0.000002272 48 1 -0.000000675 0.000003369 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000050 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= 2.18D-11 DEPred=-4.19D-12 R=-5.21D+00 Trust test=-5.21D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.47395395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02898 -0.00000 0.00000 -0.00002 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00002 -0.00002 -1.01978 D11 1.05770 -0.00000 0.00000 -0.00002 -0.00002 1.05769 D12 3.12697 0.00000 0.00000 -0.00002 -0.00002 3.12695 D13 1.96671 -0.00000 0.00000 -0.00004 -0.00004 1.96667 D14 -2.23901 -0.00000 0.00000 -0.00004 -0.00004 -2.23905 D15 -0.16975 -0.00000 0.00000 -0.00004 -0.00004 -0.16979 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00002 0.00002 -3.01909 D19 0.12975 0.00000 0.00000 0.00002 0.00002 0.12977 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00989 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00001 -0.00001 1.20720 D36 1.16423 0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96504 -0.00000 0.00000 -0.00001 -0.00001 2.96503 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.568838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758488 -1.549761 2.613163 2 9 0 -3.555810 -0.925791 1.739880 3 9 0 -6.938345 -0.987062 -1.492572 4 8 0 -0.783347 0.307726 -1.220951 5 7 0 -2.204898 2.004744 0.785071 6 7 0 1.569476 -1.036503 0.238551 7 7 0 -1.995503 2.742870 -0.324578 8 7 0 -3.831097 3.466049 0.764875 9 7 0 8.697609 0.778770 -1.731855 10 6 0 -1.506804 -0.179095 -0.116102 11 6 0 -0.867421 -1.537310 0.291556 12 6 0 -1.388681 0.834273 1.047770 13 6 0 -2.976213 -0.397392 -0.489821 14 6 0 -0.783724 -2.490938 -0.902938 15 6 0 0.499037 -1.348826 0.899835 16 6 0 -3.934695 -0.765134 0.452711 17 6 0 -3.419985 -0.236697 -1.803080 18 6 0 2.669538 -0.932278 1.066361 19 6 0 -5.270003 -0.969424 0.152016 20 6 0 -4.751622 -0.432618 -2.158582 21 6 0 -3.307973 2.438347 1.413184 22 6 0 2.416830 -1.173160 2.389463 23 6 0 -5.651471 -0.795723 -1.169789 24 6 0 3.974369 -0.574140 0.479064 25 6 0 -2.994511 3.608080 -0.292226 26 6 0 5.158477 -0.666094 1.222938 27 6 0 4.034984 -0.132632 -0.849043 28 6 0 6.375837 -0.316988 0.660357 29 6 0 5.247867 0.217485 -1.423056 30 6 0 6.421638 0.126952 -0.666864 31 6 0 7.682355 0.487987 -1.256651 32 1 0 -1.519056 -1.968846 1.058455 33 1 0 -0.344510 1.144796 1.133320 34 1 0 -1.720169 0.407367 1.994176 35 1 0 -0.125942 -2.073292 -1.665875 36 1 0 -1.773975 -2.651230 -1.335283 37 1 0 -0.383415 -3.454978 -0.582195 38 1 0 -1.027219 1.242340 -1.341089 39 1 0 -2.694789 0.040907 -2.558919 40 1 0 -5.980315 -1.250643 0.919204 41 1 0 -5.092944 -0.308892 -3.179134 42 1 0 -3.676182 1.985199 2.323153 43 1 0 3.096211 -1.142901 3.228377 44 1 0 -3.115931 4.364875 -1.053822 45 1 0 5.135635 -1.024017 2.246408 46 1 0 3.118272 -0.065553 -1.422786 47 1 0 7.289908 -0.391356 1.238463 48 1 0 5.291618 0.561320 -2.450362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445799 0.000000 3 F 8.741563 4.679107 0.000000 4 O 4.530778 4.239651 6.295574 0.000000 5 N 4.975749 3.365213 6.045170 2.987441 0.000000 6 N 2.561234 5.341798 8.682295 3.077804 4.877885 7 N 5.885701 4.489502 6.301451 2.864042 1.349073 8 N 7.045481 4.507181 5.880582 4.817394 2.186399 9 N 9.345100 12.849309 15.737168 9.506389 11.256224 10 C 3.802520 2.863678 5.661194 1.407507 2.463453 11 C 2.834360 3.114327 6.351536 2.387237 3.818186 12 C 3.569931 2.876333 6.369409 2.406403 1.450939 13 C 4.990436 2.363621 4.129371 2.416693 2.826754 14 C 3.953125 4.137467 6.363071 2.816674 5.008020 15 C 1.744473 4.162501 7.821069 2.981007 4.309392 16 C 5.225816 1.351358 3.585428 3.726013 3.282512 17 C 6.219885 3.611906 3.610862 2.754474 3.633046 18 C 2.534955 6.261679 9.942965 4.323404 5.697837 19 C 6.537334 2.337022 2.342722 4.862739 4.317558 20 C 7.374203 4.107456 2.352177 4.144209 4.592563 21 C 5.820744 3.389038 5.775503 4.225157 1.341384 22 C 1.715217 6.012950 10.130356 5.046706 5.833825 23 C 7.481101 3.588159 1.340464 4.991878 4.852109 24 C 3.980968 7.643095 11.097080 5.128704 6.702807 25 C 7.009252 5.000050 6.173328 4.079719 2.086802 26 C 4.698244 8.733468 12.402021 6.498168 7.845023 27 C 4.972983 8.059266 11.025340 4.852684 6.795206 28 C 6.073532 10.008677 13.503760 7.428560 8.890163 29 C 6.290370 9.424223 12.245797 6.035274 7.975828 30 C 6.755829 10.317469 13.431752 7.228520 8.947141 31 C 8.189495 11.716413 14.696813 8.467697 10.209160 32 H 2.789257 2.387608 6.069624 3.304503 4.041601 33 H 3.266065 3.868810 7.410721 2.536899 2.078901 34 H 3.218266 2.282884 6.428935 3.350314 2.061191 35 H 4.400735 4.967889 6.900635 2.509857 5.192261 36 H 4.818385 3.950786 5.428160 3.122472 5.134169 37 H 3.891543 4.674709 7.063038 3.837433 5.915723 38 H 5.159524 4.537283 6.319383 0.973350 2.547301 39 H 6.419173 4.489492 4.494617 2.348395 3.908826 40 H 6.954885 2.580167 2.608440 5.832431 4.986914 41 H 8.326446 5.190380 2.590350 4.773606 5.422973 42 H 5.678587 2.971290 5.834021 4.872688 2.128557 43 H 2.451321 6.819981 11.090715 6.078800 6.631679 44 H 7.964975 5.999118 6.591402 4.682878 3.127576 45 H 4.423837 8.706746 12.639712 6.987880 8.074176 46 H 4.905135 7.435444 10.098989 3.924628 6.123471 47 H 6.774302 10.870448 14.500228 8.468464 9.802969 48 H 7.116546 9.901849 12.364742 6.203303 8.291517 6 7 8 9 10 6 N 0.000000 7 N 5.225883 0.000000 8 N 7.050970 2.253730 0.000000 9 N 7.614984 10.962699 13.054638 0.000000 10 C 3.213164 2.969877 4.411976 10.375847 0.000000 11 C 2.488390 4.469019 5.834467 10.047299 1.555552 12 C 3.592399 2.427822 3.601621 10.462439 1.547729 13 C 4.647825 3.293986 4.151056 11.798479 1.531824 14 C 2.992646 5.403301 6.895924 10.063486 2.546875 15 C 1.296411 4.946099 6.476981 8.869557 2.534520 16 C 5.515017 4.082982 4.243947 12.912439 2.561571 17 C 5.450015 3.618416 4.524791 12.160276 2.551367 18 C 1.380677 6.099512 7.854580 6.862604 4.405375 19 C 6.840355 4.972989 4.703134 14.202089 3.854631 20 C 6.787283 4.587318 4.959191 13.510417 3.842506 21 C 6.102774 2.198893 1.322927 12.521161 3.526177 22 C 2.315838 6.493843 7.949725 7.761667 4.760349 23 C 7.360943 5.157725 5.021891 14.446143 4.320736 24 C 2.460718 6.876611 8.793754 5.387720 5.527525 25 C 6.533287 1.321987 1.355549 12.115411 4.072712 26 C 3.739939 8.074360 9.904386 4.831552 6.815876 27 C 2.842283 6.701519 8.799458 4.832192 5.590239 28 C 4.878189 8.967283 10.885944 3.509130 7.921990 29 C 4.226581 7.749235 9.887760 3.508720 6.891370 30 C 5.071181 8.820910 10.877408 2.595980 7.953439 31 C 6.475105 9.980692 12.062960 1.158064 9.283668 32 H 3.328744 4.933564 5.913528 10.941456 2.140781 33 H 3.036778 2.721229 4.204789 9.492266 2.159784 34 H 3.998592 3.302576 3.914426 11.070290 2.200621 35 H 2.752492 5.337580 7.093730 9.273277 2.810082 36 H 4.032737 5.492442 6.787011 11.026161 2.769339 37 H 3.215032 6.409253 7.848676 10.085203 3.494375 38 H 3.798843 2.054862 4.152312 9.743709 1.936768 39 H 5.212544 3.575176 4.906159 11.446187 2.725265 40 H 7.583435 5.777012 5.185571 15.052843 4.715122 41 H 7.523153 5.201526 5.603359 13.908880 4.717988 42 H 6.402591 3.226334 2.155260 13.077051 3.916674 43 H 3.358764 7.324498 8.677491 7.724790 5.770806 44 H 7.266234 2.101917 2.151048 12.364449 4.910833 45 H 4.092570 8.464782 10.136957 5.635981 7.100516 46 H 2.470132 5.936666 8.096406 5.651319 4.807456 47 H 5.842892 9.923978 11.780518 3.489069 8.902923 48 H 4.861855 7.898117 10.099461 3.487737 7.226031 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059511 0.000000 15 C 1.507560 2.889858 3.861830 2.489957 0.000000 16 C 3.167080 3.065026 1.393661 3.839896 4.494284 17 C 3.548898 3.660671 1.395495 3.583536 4.888896 18 C 3.671031 4.426080 5.880673 4.269962 2.216375 19 C 4.441249 4.372683 2.449622 4.853311 5.829665 20 C 4.723404 4.816127 2.436818 4.643010 6.145142 21 C 4.797936 2.527897 3.431167 6.002841 5.394398 22 C 3.914093 4.506865 6.162548 4.777027 2.434704 23 C 5.056938 5.074035 2.788912 5.161388 6.512911 24 C 4.940221 5.573989 7.020012 5.312578 3.585404 25 C 5.598245 3.473944 4.010384 6.516023 6.180355 26 C 6.159378 6.719156 8.317387 6.569563 4.720265 27 C 5.225673 5.826572 7.025384 5.365115 4.128029 28 C 7.354589 7.858958 9.422856 7.643903 5.971501 29 C 6.589078 7.108388 8.299669 6.632207 5.513669 30 C 7.537819 8.027537 9.414132 7.669832 6.301561 31 C 8.921740 9.365573 10.722733 8.981849 7.721683 32 H 1.094982 2.806169 2.643848 2.158786 2.117140 33 H 2.859317 1.092719 3.455255 4.190205 2.642771 34 H 2.721739 1.089870 2.897503 4.203614 3.034249 35 H 2.160695 4.172806 3.509386 1.090494 2.738305 36 H 2.170084 4.239826 2.690719 1.092343 3.443631 37 H 2.162210 4.697341 4.009983 1.092015 2.722317 38 H 3.227618 2.450269 2.685509 3.766780 3.750378 39 H 3.735673 3.917085 2.133652 3.578363 4.908651 40 H 5.159245 5.044453 3.426079 5.644740 6.480124 41 H 5.604439 5.735425 3.423563 5.339641 6.999264 42 H 4.942124 2.860751 3.752269 6.229749 5.529377 43 H 4.948823 5.364561 7.159268 5.825707 3.494256 44 H 6.457680 4.457044 4.797584 7.243213 7.037837 45 H 6.334161 6.888880 8.583804 6.863603 4.839091 46 H 4.581570 5.217850 6.174406 4.623668 3.728505 47 H 8.291674 8.766780 10.410584 8.612629 6.866393 48 H 7.060887 7.545716 8.551017 6.972846 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634787 6.767556 0.000000 19 C 1.383907 2.789598 7.992103 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402584 4.184825 6.871102 4.129529 4.804589 22 C 6.652771 7.247260 1.368387 8.008438 8.521727 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911414 7.745871 1.475047 9.258597 9.117024 25 C 4.534741 4.152832 7.385259 5.131155 4.785182 26 C 9.126272 9.106655 2.508024 10.487711 10.473741 27 C 8.100025 7.516487 2.484482 9.396016 8.888719 28 C 10.322355 10.101143 3.778898 11.675173 11.479553 29 C 9.423561 8.688058 3.763899 10.701177 10.047558 30 C 10.454803 9.913666 4.266649 11.771452 11.286279 31 C 11.808814 11.139376 5.704549 13.109995 12.500592 32 H 2.766073 3.847370 4.314957 3.986236 4.812360 33 H 4.123165 4.470963 3.661039 5.449161 5.722542 34 H 2.941938 4.209910 4.682415 4.229708 5.209673 35 H 4.550416 3.773940 4.072068 5.566382 4.932696 36 H 3.379792 2.959417 5.335494 4.154846 3.803478 37 H 4.573607 4.590060 4.289787 5.531346 5.540838 38 H 3.962460 2.850670 4.918413 5.012233 4.164729 39 H 3.355144 1.083635 6.547194 3.873198 2.148269 40 H 2.153577 3.872235 8.656961 1.082684 3.413447 41 H 3.839270 2.167378 8.869552 3.400619 1.083205 42 H 3.336122 4.693427 7.096433 3.997987 5.204648 43 H 7.568399 8.282365 2.213758 8.915583 9.545277 44 H 5.408975 4.672077 8.125680 5.877824 5.187670 45 H 9.249608 9.498255 2.735427 10.614460 10.840274 46 H 7.331524 6.551542 2.673655 8.582548 7.912734 47 H 11.258279 11.134483 4.655109 12.620059 12.511598 48 H 9.762796 8.771991 4.633949 10.984689 10.096521 21 22 23 24 25 21 C 0.000000 22 C 6.838821 0.000000 23 C 4.756358 8.826563 0.000000 24 C 7.936004 2.536607 9.768552 0.000000 25 C 2.091640 7.702877 5.217570 8.164014 0.000000 26 C 9.019674 3.022338 11.072350 1.401398 9.329281 27 C 8.102260 3.766835 9.714421 1.400883 7.982278 28 C 10.096276 4.404154 12.175170 2.421992 10.203773 29 C 9.283259 4.948128 10.949261 2.422092 8.983969 30 C 10.214425 5.202876 12.118756 2.791739 10.046017 31 C 11.476900 6.616594 13.395760 4.229656 11.165149 32 H 4.769634 4.230354 4.839230 5.697246 5.924813 33 H 3.245567 3.817829 6.101947 4.694200 3.888759 34 H 2.642641 4.446242 5.187797 5.973832 4.134748 35 H 6.321456 4.870492 5.692957 4.864234 6.511035 36 H 5.984231 5.798385 4.301776 6.375705 6.461937 37 H 6.875017 4.677480 5.930373 5.330645 7.535827 38 H 3.770715 5.622555 5.056358 5.623916 3.250703 39 H 4.679884 7.217277 3.372181 7.354270 4.237033 40 H 4.581929 8.525239 2.163095 9.987347 5.830076 41 H 5.641172 9.388979 2.141594 9.781049 5.299087 42 H 1.081186 6.863266 4.882206 8.275373 3.152559 43 H 7.558693 1.079931 9.797262 2.941662 8.489014 44 H 3.136003 8.552046 5.751016 8.775874 1.080514 45 H 9.163882 2.726648 11.317428 2.162044 9.695372 46 H 7.457135 4.031384 8.803723 2.146765 7.220793 47 H 10.970544 5.067831 13.169757 3.406303 11.140367 48 H 9.612658 5.890394 11.101020 3.406752 9.088466 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152852 8.075670 7.531878 8.391884 33 H 5.793982 4.974088 6.893734 6.218493 7.075128 34 H 7.004491 6.441838 8.237054 7.763186 8.570226 35 H 6.184701 4.663333 7.125243 5.846747 6.979248 36 H 7.651415 6.350099 8.709230 7.585743 8.679467 37 H 6.461342 5.534567 7.555025 6.775350 7.690653 38 H 6.962700 5.268638 7.825760 6.358754 7.562019 39 H 8.745060 6.945764 9.631619 8.025407 9.311097 40 H 11.158254 10.231464 12.394079 11.563462 12.578626 41 H 11.162323 9.422285 12.094407 10.502059 11.793518 42 H 9.289296 8.602913 10.445479 9.838575 10.693889 43 H 2.915831 4.304335 4.246505 5.302463 5.276732 44 H 9.947870 8.450154 10.721563 9.342928 10.443896 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400829 3.328653 0.000000 34 H 9.948961 2.561720 1.782501 0.000000 35 H 8.227826 3.061641 4.270756 4.700128 0.000000 36 H 9.964088 2.502122 4.748388 4.521417 1.777446 37 H 9.003250 2.487971 4.909422 4.831388 1.774742 38 H 8.742589 4.038741 2.568716 3.507328 3.451261 39 H 10.468090 4.301959 4.513869 4.670637 3.444755 40 H 13.943663 4.520845 6.127501 4.696106 6.452369 41 H 12.943694 5.786647 6.577088 6.217055 5.483992 42 H 12.003042 4.678368 3.636209 2.534515 6.707302 43 H 6.618761 5.166375 4.632644 5.208080 5.933093 44 H 11.474947 6.864966 4.778418 5.186551 7.124931 45 H 4.587305 6.825602 5.997892 7.008175 6.640115 46 H 4.600529 5.593200 4.470960 5.942204 3.822961 47 H 2.674482 8.950907 7.788143 9.076924 8.139959 48 H 2.673191 8.068384 6.704414 8.303179 6.075077 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964539 4.801583 0.000000 39 H 3.097222 4.633692 2.389005 0.000000 40 H 4.973696 6.199885 5.988076 4.955817 0.000000 41 H 4.461153 6.230699 4.723860 2.501634 4.297755 42 H 6.204758 6.991344 4.582086 5.345843 4.213167 43 H 6.842570 5.654552 6.600914 8.272236 9.366281 44 H 7.148832 8.296938 3.767687 4.597758 6.605420 45 H 7.951040 6.661117 7.482464 9.248825 11.197195 46 H 5.534208 4.945362 4.347683 5.924002 9.469616 47 H 9.689436 8.460524 8.859890 10.691171 13.301847 48 H 7.841332 7.199076 6.451509 8.004081 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127416 0.000000 43 H 10.431396 7.514635 0.000000 44 H 5.501784 4.169017 9.341496 0.000000 45 H 11.600505 9.311787 2.266638 10.393268 0.000000 46 H 8.400478 8.025101 4.774357 7.657031 4.295509 47 H 13.147509 11.272963 4.702306 11.668668 2.461119 48 H 10.446411 10.258427 6.322363 9.332965 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894093 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5912519337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3439 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000667 -0.000003090 -0.000001953 2 9 0.000000493 -0.000002406 -0.000000040 3 9 -0.000000240 0.000001276 0.000000735 4 8 -0.000000308 0.000001318 0.000000654 5 7 0.000000005 -0.000001285 0.000003100 6 7 0.000000327 -0.000000132 -0.000001485 7 7 -0.000000405 0.000000076 0.000003358 8 7 0.000000360 -0.000001204 0.000005306 9 7 -0.000000389 0.000002780 -0.000001282 10 6 0.000000277 -0.000000051 0.000000260 11 6 0.000000121 -0.000000454 -0.000001549 12 6 0.000000314 -0.000001472 0.000001482 13 6 -0.000000086 0.000000415 0.000000409 14 6 -0.000000067 0.000000950 -0.000002781 15 6 0.000000267 -0.000001124 -0.000001682 16 6 0.000000061 -0.000000920 0.000000390 17 6 -0.000000638 0.000001951 0.000000479 18 6 0.000000318 -0.000001056 -0.000001739 19 6 0.000000017 -0.000000571 0.000000171 20 6 -0.000000537 0.000002221 0.000000898 21 6 -0.000000053 -0.000001674 0.000004110 22 6 0.000000835 -0.000002800 -0.000002057 23 6 -0.000000214 0.000000995 0.000000587 24 6 0.000000092 -0.000000322 -0.000001631 25 6 -0.000000551 0.000000193 0.000005715 26 6 0.000000336 -0.000001132 -0.000002087 27 6 -0.000000228 0.000001322 -0.000001095 28 6 0.000000231 -0.000000303 -0.000002007 29 6 -0.000000312 0.000002092 -0.000000889 30 6 -0.000000031 0.000001330 -0.000001523 31 6 -0.000000706 0.000001998 -0.000001147 32 1 0.000000422 -0.000001417 -0.000001908 33 1 0.000000240 -0.000001405 0.000001628 34 1 0.000000422 -0.000002633 0.000001073 35 1 -0.000000264 0.000002035 -0.000002392 36 1 -0.000000156 0.000001471 -0.000002673 37 1 0.000000106 0.000000680 -0.000004008 38 1 -0.000000513 0.000001593 0.000001904 39 1 -0.000000604 0.000002878 0.000000880 40 1 0.000000368 -0.000001583 0.000000162 41 1 -0.000000792 0.000003452 0.000001087 42 1 0.000000478 -0.000003139 0.000003554 43 1 0.000000943 -0.000003733 -0.000002132 44 1 -0.000000549 0.000000955 0.000006276 45 1 0.000000658 -0.000002414 -0.000002495 46 1 -0.000000359 0.000001961 -0.000000774 47 1 0.000000341 -0.000001011 -0.000002301 48 1 -0.000000696 0.000003387 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000699 RMS 0.000000121 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 4.55D-13 DEPred=-1.57D-11 R=-2.90D-02 Trust test=-2.90D-02 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.90492707D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27221 0.72779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29658 0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00001 -0.00000 -0.00001 -2.90086 D6 -0.82199 -0.00000 -0.00001 -0.00000 -0.00001 -0.82200 D7 1.30000 0.00000 -0.00000 -0.00000 -0.00001 1.29999 D8 3.02897 0.00000 0.00001 -0.00000 0.00001 3.02898 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 0.00001 0.00000 0.00001 -1.01976 D11 1.05769 0.00000 0.00001 0.00000 0.00001 1.05770 D12 3.12695 0.00000 0.00001 0.00000 0.00001 3.12696 D13 1.96667 0.00000 0.00003 -0.00000 0.00003 1.96670 D14 -2.23905 0.00000 0.00003 -0.00000 0.00003 -2.23902 D15 -0.16979 0.00000 0.00003 -0.00000 0.00003 -0.16976 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01909 -0.00000 -0.00002 0.00000 -0.00001 -3.01910 D19 0.12977 -0.00000 -0.00002 0.00000 -0.00002 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00001 -0.92972 D31 1.22382 0.00000 0.00001 0.00000 0.00001 1.22382 D32 -3.00989 0.00000 0.00000 0.00000 0.00001 -3.00989 D33 -2.99581 0.00000 0.00000 0.00000 0.00001 -2.99581 D34 -0.84227 0.00000 0.00001 0.00000 0.00001 -0.84227 D35 1.20720 0.00000 0.00000 0.00000 0.00001 1.20721 D36 1.16422 -0.00000 0.00000 0.00000 0.00001 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00001 -2.96542 D38 -0.91595 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 -0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 -0.00000 0.00000 -0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00001 0.00000 0.00001 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00001 0.00000 0.00001 -1.95864 D52 -0.93701 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00001 0.00000 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 -0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 -0.00000 0.00000 0.88159 D67 -0.17301 0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96503 0.00000 0.00000 -0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00001 -0.00000 0.00001 -2.95749 D90 0.18416 0.00000 0.00001 0.00000 0.00001 0.18416 D91 0.19219 0.00000 0.00001 0.00000 0.00001 0.19219 D92 -2.94934 0.00000 0.00001 0.00000 0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.214411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549768 2.613158 2 9 0 -3.555809 -0.925780 1.739882 3 9 0 -6.938351 -0.987067 -1.492562 4 8 0 -0.783351 0.307717 -1.220963 5 7 0 -2.204891 2.004743 0.785063 6 7 0 1.569474 -1.036505 0.238548 7 7 0 -1.995509 2.742861 -0.324595 8 7 0 -3.831068 3.466071 0.764894 9 7 0 8.697606 0.778784 -1.731842 10 6 0 -1.506805 -0.179099 -0.116110 11 6 0 -0.867423 -1.537315 0.291549 12 6 0 -1.388675 0.834270 1.047759 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783725 -2.490943 -0.902944 15 6 0 0.499034 -1.348831 0.899830 16 6 0 -3.934696 -0.765129 0.452714 17 6 0 -3.419990 -0.236710 -1.803083 18 6 0 2.669534 -0.932280 1.066360 19 6 0 -5.270005 -0.969419 0.152022 20 6 0 -4.751629 -0.432632 -2.158581 21 6 0 -3.307946 2.438365 1.413198 22 6 0 2.416824 -1.173164 2.389461 23 6 0 -5.651476 -0.795728 -1.169783 24 6 0 3.974365 -0.574139 0.479066 25 6 0 -2.994503 3.608085 -0.292226 26 6 0 5.158473 -0.666099 1.222940 27 6 0 4.034981 -0.132622 -0.849038 28 6 0 6.375833 -0.316989 0.660362 29 6 0 5.247865 0.217499 -1.423048 30 6 0 6.421635 0.126961 -0.666856 31 6 0 7.682353 0.487999 -1.256640 32 1 0 -1.519059 -1.968850 1.058448 33 1 0 -0.344504 1.144791 1.133304 34 1 0 -1.720160 0.407367 1.994167 35 1 0 -0.125941 -2.073299 -1.665880 36 1 0 -1.773975 -2.651234 -1.335292 37 1 0 -0.383418 -3.454984 -0.582200 38 1 0 -1.027226 1.242330 -1.341104 39 1 0 -2.694795 0.040887 -2.558926 40 1 0 -5.980316 -1.250632 0.919214 41 1 0 -5.092952 -0.308913 -3.179133 42 1 0 -3.676141 1.985228 2.323177 43 1 0 3.096204 -1.142906 3.228376 44 1 0 -3.115930 4.364878 -1.053823 45 1 0 5.135630 -1.024029 2.246408 46 1 0 3.118269 -0.065539 -1.422782 47 1 0 7.289904 -0.391361 1.238468 48 1 0 5.291616 0.561341 -2.450352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530783 4.239651 6.295574 0.000000 5 N 4.975747 3.365208 6.045175 2.987442 0.000000 6 N 2.561234 5.341796 8.682296 3.077807 4.877878 7 N 5.885705 4.489490 6.301443 2.864040 1.349073 8 N 7.045474 4.507186 5.880625 4.817407 2.186399 9 N 9.345099 12.849303 15.737174 9.506390 11.256208 10 C 3.802520 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351534 2.387238 3.818186 12 C 3.569930 2.876331 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953124 4.137477 6.363074 2.816671 5.008021 15 C 1.744472 4.162500 7.821067 2.981011 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282511 17 C 6.219883 3.611906 3.610861 2.754474 3.633053 18 C 2.534955 6.261674 9.942964 4.323408 5.697829 19 C 6.537327 2.337022 2.342722 4.862739 4.317558 20 C 7.374199 4.107457 2.352176 4.144209 4.592571 21 C 5.820734 3.389045 5.775540 4.225168 1.341384 22 C 1.715217 6.012944 10.130352 5.046712 5.833819 23 C 7.481095 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643090 11.097080 5.128707 6.702796 25 C 7.009251 5.000045 6.173343 4.079727 2.086802 26 C 4.698244 8.733462 12.402020 6.498173 7.845015 27 C 4.972982 8.059262 11.025344 4.852685 6.795191 28 C 6.073532 10.008671 13.503762 7.428564 8.890152 29 C 6.290370 9.424218 12.245802 6.035275 7.975811 30 C 6.755829 10.317463 13.431756 7.228523 8.947127 31 C 8.189495 11.716407 14.696818 8.467698 10.209145 32 H 2.789256 2.387613 6.069618 3.304503 4.041602 33 H 3.266067 3.868809 7.410723 2.536899 2.078901 34 H 3.218259 2.282881 6.428937 3.350314 2.061191 35 H 4.400733 4.967898 6.900642 2.509856 5.192261 36 H 4.818384 3.950800 5.428164 3.122467 5.134171 37 H 3.891542 4.674719 7.063038 3.837432 5.915724 38 H 5.159531 4.537280 6.319379 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348395 3.908835 40 H 6.954878 2.580167 2.608440 5.832431 4.986913 41 H 8.326442 5.190380 2.590350 4.773606 5.422983 42 H 5.678571 2.971309 5.834073 4.872700 2.128557 43 H 2.451321 6.819973 11.090709 6.078806 6.631673 44 H 7.964977 5.999111 6.591412 4.682885 3.127576 45 H 4.423837 8.706740 12.639710 6.987886 8.074171 46 H 4.905134 7.435440 10.098994 3.924626 6.123453 47 H 6.774302 10.870442 14.500229 8.468469 9.802960 48 H 7.116546 9.901844 12.364749 6.203302 8.291498 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050964 2.253730 0.000000 9 N 7.614984 10.962694 13.054612 0.000000 10 C 3.213163 2.969874 4.411988 10.375844 0.000000 11 C 2.488390 4.469017 5.834477 10.047299 1.555552 12 C 3.592390 2.427822 3.601621 10.462425 1.547728 13 C 4.647826 3.293979 4.151080 11.798480 1.531824 14 C 2.992648 5.403297 6.895942 10.063490 2.546875 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082971 4.243967 12.912437 2.561572 17 C 5.450017 3.618413 4.524829 12.160281 2.551367 18 C 1.380677 6.099512 7.854566 6.862604 4.405374 19 C 6.840355 4.972978 4.703162 14.202089 3.854631 20 C 6.787284 4.587314 4.959236 13.510424 3.842506 21 C 6.102765 2.198893 1.322927 12.521133 3.526190 22 C 2.315838 6.493846 7.949710 7.761667 4.760348 23 C 7.360943 5.157717 5.021931 14.446147 4.320736 24 C 2.460718 6.876609 8.793736 5.387720 5.527523 25 C 6.533285 1.321987 1.355548 12.115398 4.072717 26 C 3.739939 8.074362 9.904367 4.831552 6.815875 27 C 2.842283 6.701511 8.799438 4.832192 5.590235 28 C 4.878188 8.967285 10.885923 3.509130 7.921988 29 C 4.226581 7.749227 9.887737 3.508719 6.891367 30 C 5.071181 8.820907 10.877385 2.595980 7.953437 31 C 6.475105 9.980687 12.062934 1.158064 9.283665 32 H 3.328744 4.933561 5.913538 10.941456 2.140781 33 H 3.036766 2.721234 4.204783 9.492248 2.159784 34 H 3.998581 3.302576 3.914425 11.070273 2.200621 35 H 2.752493 5.337576 7.093747 9.273280 2.810082 36 H 4.032738 5.492435 6.787035 11.026164 2.769338 37 H 3.215036 6.409249 7.848691 10.085211 3.494375 38 H 3.798848 2.054861 4.152323 9.743711 1.936768 39 H 5.212545 3.575178 4.906198 11.446194 2.725264 40 H 7.583435 5.777000 5.185593 15.052841 4.715123 41 H 7.523154 5.201525 5.603410 13.908890 4.717988 42 H 6.402580 3.226334 2.155260 13.077015 3.916690 43 H 3.358764 7.324502 8.677472 7.724789 5.770806 44 H 7.266234 2.101917 2.151048 12.364441 4.910837 45 H 4.092569 8.464789 10.136940 5.635981 7.100516 46 H 2.470133 5.936653 8.096387 5.651319 4.807452 47 H 5.842891 9.923982 11.780496 3.489070 8.902922 48 H 4.861856 7.898106 10.099438 3.487736 7.226027 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548895 3.660674 1.395495 3.583534 4.888895 18 C 3.671031 4.426071 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853318 5.829663 20 C 4.723401 4.816130 2.436818 4.643009 6.145140 21 C 4.797945 2.527898 3.431192 6.002857 5.394394 22 C 3.914093 4.506860 6.162547 4.777027 2.434704 23 C 5.056936 5.074037 2.788912 5.161391 6.512909 24 C 4.940221 5.573978 7.020011 5.312581 3.585404 25 C 5.598249 3.473944 4.010393 6.516031 6.180356 26 C 6.159377 6.719147 8.317387 6.569563 4.720264 27 C 5.225674 5.826557 7.025384 5.365120 4.128029 28 C 7.354589 7.858948 9.422856 7.643905 5.971500 29 C 6.589079 7.108372 8.299669 6.632213 5.513669 30 C 7.537820 8.027524 9.414133 7.669836 6.301561 31 C 8.921740 9.365559 10.722734 8.981852 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034242 35 H 2.160695 4.172803 3.509391 1.090494 2.738305 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750382 39 H 3.735668 3.917088 2.133652 3.578356 4.908650 40 H 5.159246 5.044453 3.426079 5.644748 6.480122 41 H 5.604435 5.735429 3.423563 5.339638 6.999262 42 H 4.942137 2.860751 3.752301 6.229770 5.529371 43 H 4.948824 5.364556 7.159265 5.825707 3.494257 44 H 6.457684 4.457044 4.797589 7.243219 7.037839 45 H 6.334160 6.888874 8.583803 6.863601 4.839090 46 H 4.581571 5.217832 6.174406 4.623676 3.728506 47 H 8.291674 8.766772 10.410584 8.612629 6.866393 48 H 7.060888 7.545698 8.551017 6.972853 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402605 4.184859 6.871085 4.129557 4.804628 22 C 6.652766 7.247260 1.368387 8.008432 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745873 1.475047 9.258595 9.117027 25 C 4.534744 4.152851 7.385255 5.131161 4.785202 26 C 9.126269 9.106658 2.508024 10.487708 10.473743 27 C 8.100023 7.516491 2.484482 9.396016 8.888724 28 C 10.322353 10.101147 3.778898 11.675171 11.479557 29 C 9.423559 8.688063 3.763899 10.701178 10.047564 30 C 10.454801 9.913671 4.266649 11.771451 11.286285 31 C 11.808812 11.139381 5.704548 13.109995 12.500598 32 H 2.766073 3.847364 4.314957 3.986234 4.812353 33 H 4.123164 4.470965 3.661028 5.449162 5.722545 34 H 2.941938 4.209912 4.682402 4.229709 5.209675 35 H 4.550424 3.773943 4.072068 5.566391 4.932700 36 H 3.379803 2.959412 5.335495 4.154856 3.803475 37 H 4.573613 4.590056 4.289791 5.531351 5.540835 38 H 3.962457 2.850667 4.918420 5.012229 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336158 4.693468 7.096410 3.998031 5.204697 43 H 7.568394 8.282365 2.213758 8.915577 9.545275 44 H 5.408974 4.672092 8.125678 5.877825 5.187687 45 H 9.249605 9.498257 2.735426 10.614456 10.840275 46 H 7.331523 6.551547 2.673655 8.582549 7.912740 47 H 11.258276 11.134487 4.655109 12.620057 12.511601 48 H 9.762795 8.771997 4.633949 10.984691 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838803 0.000000 23 C 4.756394 8.826559 0.000000 24 C 7.935983 2.536607 9.768553 0.000000 25 C 2.091640 7.702873 5.217583 8.164007 0.000000 26 C 9.019653 3.022337 11.072349 1.401398 9.329276 27 C 8.102238 3.766834 9.714424 1.400883 7.982266 28 C 10.096252 4.404154 12.175171 2.421992 10.203765 29 C 9.283234 4.948127 10.949265 2.422092 8.983956 30 C 10.214400 5.202875 12.118759 2.791740 10.046006 31 C 11.476873 6.616594 13.395764 4.229655 11.165137 32 H 4.769644 4.230354 4.839225 5.697246 5.924817 33 H 3.245561 3.817824 6.101949 4.694185 3.888759 34 H 2.642639 4.446231 5.187799 5.973818 4.134748 35 H 6.321470 4.870492 5.692964 4.864235 6.511044 36 H 5.984253 5.798386 4.301780 6.375707 6.461946 37 H 6.875030 4.677481 5.930373 5.330650 7.535833 38 H 3.770725 5.622563 5.056355 5.623922 3.250711 39 H 4.679917 7.217278 3.372181 7.354274 4.237057 40 H 4.581952 8.525233 2.163095 9.987344 5.830077 41 H 5.641213 9.388978 2.141594 9.781053 5.299112 42 H 1.081186 6.863240 4.882257 8.275346 3.152559 43 H 7.558671 1.079931 9.797257 2.941661 8.489009 44 H 3.136003 8.552046 5.751025 8.775871 1.080514 45 H 9.163862 2.726648 11.317426 2.162044 9.695370 46 H 7.457114 4.031384 8.803727 2.146765 7.220779 47 H 10.970520 5.067831 13.169758 3.406303 11.140360 48 H 9.612633 5.890393 11.101025 3.406751 9.088451 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531879 8.391885 33 H 5.793971 4.974068 6.893722 6.218472 7.075111 34 H 7.004478 6.441820 8.237040 7.763168 8.570210 35 H 6.184701 4.663339 7.125243 5.846752 6.979251 36 H 7.651415 6.350104 8.709232 7.585748 8.679471 37 H 6.461344 5.534577 7.555028 6.775360 7.690660 38 H 6.962707 5.268639 7.825767 6.358754 7.562023 39 H 8.745065 6.945769 9.631624 8.025413 9.311103 40 H 11.158250 10.231463 12.394076 11.563462 12.578624 41 H 11.162327 9.422291 12.094413 10.502068 11.793526 42 H 9.289266 8.602886 10.445446 9.838545 10.693856 43 H 2.915831 4.304333 4.246505 5.302461 5.276731 44 H 9.947870 8.450146 10.721561 9.342919 10.443890 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400811 3.328655 0.000000 34 H 9.948944 2.561721 1.782501 0.000000 35 H 8.227829 3.061641 4.270750 4.700125 0.000000 36 H 9.964091 2.502123 4.748385 4.521419 1.777446 37 H 9.003257 2.487971 4.909419 4.831386 1.774742 38 H 8.742592 4.038741 2.568720 3.507329 3.451259 39 H 10.468097 4.301952 4.513872 4.670639 3.444753 40 H 13.943661 4.520844 6.127501 4.696106 6.452379 41 H 12.943703 5.786639 6.577091 6.217058 5.483994 42 H 12.003007 4.678384 3.636199 2.534513 6.707320 43 H 6.618760 5.166375 4.632640 5.208069 5.933093 44 H 11.474939 6.864968 4.778419 5.186551 7.124939 45 H 4.587305 6.825601 5.997886 7.008165 6.640112 46 H 4.600529 5.593202 4.470936 5.942186 3.822969 47 H 2.674482 8.950906 7.788133 9.076911 8.139958 48 H 2.673190 8.068385 6.704391 8.303160 6.075084 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801581 0.000000 39 H 3.097209 4.633683 2.389004 0.000000 40 H 4.973709 6.199893 5.988072 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297755 42 H 6.204789 6.991362 4.582097 5.345880 4.213208 43 H 6.842570 5.654553 6.600923 8.272237 9.366272 44 H 7.148838 8.296944 3.767694 4.597780 6.605417 45 H 7.951038 6.661115 7.482474 9.248829 11.197189 46 H 5.534214 4.945374 4.347680 5.924008 9.469616 47 H 9.689437 8.460526 8.859898 10.691177 13.301843 48 H 7.841338 7.199088 6.451507 8.004088 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127467 0.000000 43 H 10.431395 7.514604 0.000000 44 H 5.501806 4.169017 9.341495 0.000000 45 H 11.600507 9.311758 2.266639 10.393270 0.000000 46 H 8.400485 8.025077 4.774356 7.657020 4.295509 47 H 13.147514 11.272929 4.702306 11.668667 2.461120 48 H 10.446422 10.258397 6.322361 9.332953 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908546207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1314 390. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000821 -0.000003140 -0.000001977 2 9 0.000000516 -0.000002416 -0.000000102 3 9 -0.000000321 0.000001275 0.000000709 4 8 -0.000000351 0.000001393 0.000000682 5 7 0.000000058 -0.000001155 0.000003159 6 7 0.000000108 -0.000000183 -0.000001595 7 7 -0.000000280 0.000000235 0.000004021 8 7 -0.000000084 -0.000001259 0.000005317 9 7 -0.000000504 0.000002736 -0.000001230 10 6 -0.000000016 0.000000003 0.000000279 11 6 0.000000187 -0.000000464 -0.000001557 12 6 0.000000199 -0.000001385 0.000001492 13 6 -0.000000114 0.000000343 0.000000403 14 6 -0.000000050 0.000001023 -0.000002731 15 6 0.000000343 -0.000001090 -0.000001682 16 6 0.000000182 -0.000000860 0.000000177 17 6 -0.000000438 0.000001928 0.000000738 18 6 0.000000324 -0.000001130 -0.000001713 19 6 0.000000133 -0.000000608 0.000000312 20 6 -0.000000531 0.000002259 0.000000812 21 6 0.000000196 -0.000001996 0.000003917 22 6 0.000000706 -0.000002770 -0.000001935 23 6 -0.000000258 0.000000975 0.000000627 24 6 0.000000177 -0.000000303 -0.000001641 25 6 -0.000000371 0.000000136 0.000005298 26 6 0.000000398 -0.000001126 -0.000002043 27 6 -0.000000211 0.000001330 -0.000001138 28 6 0.000000207 -0.000000340 -0.000001977 29 6 -0.000000366 0.000002111 -0.000000997 30 6 -0.000000168 0.000001273 -0.000001421 31 6 -0.000000418 0.000002090 -0.000001280 32 1 0.000000431 -0.000001430 -0.000001906 33 1 0.000000212 -0.000001440 0.000001595 34 1 0.000000491 -0.000002582 0.000001045 35 1 -0.000000283 0.000002002 -0.000002391 36 1 -0.000000149 0.000001475 -0.000002671 37 1 0.000000105 0.000000659 -0.000004013 38 1 -0.000000448 0.000001542 0.000001885 39 1 -0.000000673 0.000002907 0.000000856 40 1 0.000000333 -0.000001598 0.000000138 41 1 -0.000000813 0.000003479 0.000001054 42 1 0.000000458 -0.000003140 0.000003484 43 1 0.000000926 -0.000003737 -0.000002104 44 1 -0.000000600 0.000001034 0.000006254 45 1 0.000000659 -0.000002379 -0.000002488 46 1 -0.000000374 0.000001949 -0.000000789 47 1 0.000000340 -0.000000988 -0.000002285 48 1 -0.000000688 0.000003362 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000015 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= -2.86D-11 DEPred=-5.21D-11 R= 5.49D-01 Trust test= 5.49D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.12524791D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981779D-03 Skip linear search -- no minimum in search direction. 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 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82199 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.30000 D8 3.02898 -0.00000 0.00000 -0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 0.00000 -0.00001 -0.00001 1.96669 D14 -2.23902 -0.00000 0.00000 -0.00001 -0.00001 -2.23903 D15 -0.16976 -0.00000 0.00000 -0.00001 -0.00001 -0.16977 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12976 -0.00000 0.00000 0.00000 0.00000 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20720 D36 1.16423 -0.00000 0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 0.00000 0.00000 -0.00000 -0.00000 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18416 -0.00000 0.00000 -0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.288604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758484 -1.549761 2.613161 2 9 0 -3.555811 -0.925785 1.739881 3 9 0 -6.938347 -0.987072 -1.492570 4 8 0 -0.783350 0.307723 -1.220958 5 7 0 -2.204896 2.004744 0.785067 6 7 0 1.569475 -1.036501 0.238550 7 7 0 -1.995510 2.742866 -0.324586 8 7 0 -3.831081 3.466065 0.764890 9 7 0 8.697609 0.778770 -1.731850 10 6 0 -1.506805 -0.179096 -0.116106 11 6 0 -0.867422 -1.537311 0.291552 12 6 0 -1.388680 0.834272 1.047764 13 6 0 -2.976215 -0.397394 -0.489823 14 6 0 -0.783723 -2.490939 -0.902941 15 6 0 0.499035 -1.348826 0.899832 16 6 0 -3.934697 -0.765133 0.452712 17 6 0 -3.419987 -0.236705 -1.803083 18 6 0 2.669536 -0.932276 1.066361 19 6 0 -5.270004 -0.969425 0.152017 20 6 0 -4.751625 -0.432629 -2.158584 21 6 0 -3.307958 2.438359 1.413195 22 6 0 2.416827 -1.173159 2.389463 23 6 0 -5.651473 -0.795730 -1.169788 24 6 0 3.974367 -0.574138 0.479065 25 6 0 -2.994508 3.608086 -0.292222 26 6 0 5.158475 -0.666097 1.222939 27 6 0 4.034983 -0.132625 -0.849041 28 6 0 6.375836 -0.316991 0.660359 29 6 0 5.247867 0.217492 -1.423052 30 6 0 6.421638 0.126954 -0.666860 31 6 0 7.682355 0.487988 -1.256647 32 1 0 -1.519057 -1.968847 1.058451 33 1 0 -0.344509 1.144795 1.133313 34 1 0 -1.720166 0.407367 1.994171 35 1 0 -0.125940 -2.073294 -1.665877 36 1 0 -1.773973 -2.651231 -1.335289 37 1 0 -0.383415 -3.454979 -0.582198 38 1 0 -1.027225 1.242336 -1.341097 39 1 0 -2.694792 0.040895 -2.558923 40 1 0 -5.980316 -1.250641 0.919207 41 1 0 -5.092947 -0.308908 -3.179136 42 1 0 -3.676159 1.985217 2.323170 43 1 0 3.096207 -1.142901 3.228377 44 1 0 -3.115932 4.364881 -1.053818 45 1 0 5.135632 -1.024024 2.246407 46 1 0 3.118271 -0.065542 -1.422783 47 1 0 7.289907 -0.391363 1.238464 48 1 0 5.291618 0.561331 -2.450357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445797 0.000000 3 F 8.741559 4.679107 0.000000 4 O 4.530780 4.239651 6.295574 0.000000 5 N 4.975747 3.365210 6.045176 2.987442 0.000000 6 N 2.561234 5.341798 8.682295 3.077806 4.877882 7 N 5.885702 4.489495 6.301449 2.864042 1.349073 8 N 7.045476 4.507186 5.880617 4.817404 2.186399 9 N 9.345099 12.849308 15.737172 9.506392 11.256221 10 C 3.802520 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114331 6.351534 2.387237 3.818187 12 C 3.569929 2.876332 6.369411 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826756 14 C 3.953125 4.137473 6.363071 2.816673 5.008021 15 C 1.744473 4.162502 7.821068 2.981009 4.309391 16 C 5.225814 1.351358 3.585428 3.726013 3.282512 17 C 6.219883 3.611906 3.610862 2.754474 3.633052 18 C 2.534955 6.261678 9.942964 4.323407 5.697834 19 C 6.537331 2.337022 2.342722 4.862739 4.317560 20 C 7.374201 4.107456 2.352176 4.144209 4.592570 21 C 5.820737 3.389044 5.775532 4.225165 1.341384 22 C 1.715217 6.012948 10.130354 5.046710 5.833822 23 C 7.481098 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643094 11.097080 5.128707 6.702803 25 C 7.009250 5.000049 6.173344 4.079726 2.086802 26 C 4.698244 8.733467 12.402020 6.498173 7.845022 27 C 4.972983 8.059266 11.025342 4.852686 6.795200 28 C 6.073532 10.008676 13.503761 7.428564 8.890161 29 C 6.290370 9.424222 12.245800 6.035277 7.975822 30 C 6.755829 10.317468 13.431755 7.228524 8.947138 31 C 8.189495 11.716412 14.696816 8.467700 10.209157 32 H 2.789256 2.387612 6.069620 3.304503 4.041602 33 H 3.266064 3.868809 7.410723 2.536900 2.078901 34 H 3.218262 2.282882 6.428937 3.350314 2.061191 35 H 4.400734 4.967894 6.900637 2.509857 5.192262 36 H 4.818385 3.950794 5.428160 3.122469 5.134171 37 H 3.891543 4.674716 7.063036 3.837432 5.915724 38 H 5.159528 4.537281 6.319380 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348395 3.908833 40 H 6.954882 2.580167 2.608440 5.832431 4.986915 41 H 8.326443 5.190380 2.590350 4.773606 5.422982 42 H 5.678576 2.971304 5.834059 4.872697 2.128557 43 H 2.451321 6.819978 11.090712 6.078804 6.631676 44 H 7.964975 5.999116 6.591415 4.682884 3.127576 45 H 4.423837 8.706745 12.639711 6.987884 8.074176 46 H 4.905134 7.435444 10.098992 3.924628 6.123463 47 H 6.774302 10.870447 14.500229 8.468469 9.802969 48 H 7.116546 9.901849 12.364747 6.203304 8.291511 6 7 8 9 10 6 N 0.000000 7 N 5.225884 0.000000 8 N 7.050968 2.253730 0.000000 9 N 7.614984 10.962703 13.054629 0.000000 10 C 3.213164 2.969876 4.411985 10.375847 0.000000 11 C 2.488390 4.469018 5.834475 10.047298 1.555552 12 C 3.592395 2.427822 3.601621 10.462436 1.547728 13 C 4.647826 3.293983 4.151075 11.798481 1.531824 14 C 2.992647 5.403299 6.895938 10.063486 2.546876 15 C 1.296411 4.946099 6.476981 8.869557 2.534520 16 C 5.515017 4.082976 4.243964 12.912439 2.561572 17 C 5.450016 3.618416 4.524820 12.160280 2.551367 18 C 1.380677 6.099513 7.854573 6.862604 4.405375 19 C 6.840356 4.972984 4.703157 14.202090 3.854631 20 C 6.787283 4.587319 4.959226 13.510421 3.842506 21 C 6.102770 2.198893 1.322927 12.521150 3.526186 22 C 2.315838 6.493845 7.949716 7.761667 4.760349 23 C 7.360943 5.157723 5.021923 14.446146 4.320736 24 C 2.460718 6.876613 8.793745 5.387720 5.527525 25 C 6.533288 1.321987 1.355548 12.115410 4.072717 26 C 3.739939 8.074365 9.904377 4.831552 6.815876 27 C 2.842283 6.701518 8.799449 4.832192 5.590238 28 C 4.878188 8.967289 10.885935 3.509129 7.921991 29 C 4.226581 7.749235 9.887751 3.508719 6.891370 30 C 5.071181 8.820914 10.877399 2.595980 7.953440 31 C 6.475105 9.980696 12.062950 1.158064 9.283668 32 H 3.328744 4.933563 5.913536 10.941456 2.140781 33 H 3.036772 2.721233 4.204785 9.492262 2.159784 34 H 3.998587 3.302576 3.914425 11.070285 2.200621 35 H 2.752492 5.337579 7.093743 9.273276 2.810082 36 H 4.032737 5.492439 6.787029 11.026160 2.769338 37 H 3.215034 6.409251 7.848688 10.085203 3.494375 38 H 3.798847 2.054863 4.152320 9.743715 1.936768 39 H 5.212544 3.575179 4.906188 11.446192 2.725264 40 H 7.583435 5.777007 5.185590 15.052843 4.715123 41 H 7.523153 5.201528 5.603398 13.908886 4.717988 42 H 6.402586 3.226334 2.155260 13.077035 3.916685 43 H 3.358764 7.324501 8.677480 7.724790 5.770807 44 H 7.266236 2.101917 2.151048 12.364452 4.910837 45 H 4.092570 8.464790 10.136949 5.635981 7.100517 46 H 2.470133 5.936661 8.096398 5.651319 4.807455 47 H 5.842891 9.923986 11.780509 3.489069 8.902924 48 H 4.861856 7.898116 10.099452 3.487736 7.226031 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059513 0.000000 15 C 1.507560 2.889856 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839901 4.494284 17 C 3.548895 3.660674 1.395495 3.583534 4.888895 18 C 3.671031 4.426077 5.880673 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853314 5.829664 20 C 4.723401 4.816130 2.436818 4.643008 6.145141 21 C 4.797943 2.527898 3.431185 6.002852 5.394396 22 C 3.914093 4.506863 6.162548 4.777027 2.434704 23 C 5.056936 5.074037 2.788912 5.161388 6.512910 24 C 4.940221 5.573985 7.020012 5.312579 3.585404 25 C 5.598249 3.473944 4.010393 6.516030 6.180356 26 C 6.159377 6.719154 8.317388 6.569561 4.720265 27 C 5.225674 5.826566 7.025385 5.365117 4.128029 28 C 7.354589 7.858956 9.422857 7.643902 5.971500 29 C 6.589079 7.108383 8.299670 6.632209 5.513669 30 C 7.537820 8.027534 9.414134 7.669832 6.301561 31 C 8.921740 9.365570 10.722735 8.981848 7.721682 32 H 1.094982 2.806170 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190203 2.642768 34 H 2.721738 1.089870 2.897503 4.203613 3.034245 35 H 2.160695 4.172805 3.509389 1.090494 2.738305 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697341 4.009984 1.092015 2.722318 38 H 3.227618 2.450270 2.685507 3.766779 3.750381 39 H 3.735669 3.917087 2.133652 3.578358 4.908650 40 H 5.159245 5.044454 3.426079 5.644744 6.480124 41 H 5.604436 5.735428 3.423563 5.339637 6.999262 42 H 4.942133 2.860751 3.752291 6.229764 5.529374 43 H 4.948824 5.364559 7.159267 5.825707 3.494257 44 H 6.457684 4.457044 4.797591 7.243220 7.037839 45 H 6.334160 6.888879 8.583804 6.863600 4.839090 46 H 4.581571 5.217842 6.174407 4.623672 3.728506 47 H 8.291674 8.766779 10.410585 8.612627 6.866393 48 H 7.060888 7.545709 8.551018 6.972849 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634786 6.767556 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402600 4.184849 6.871093 4.129550 4.804618 22 C 6.652769 7.247260 1.368387 8.008435 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911413 7.745872 1.475047 9.258597 9.117025 25 C 4.534746 4.152849 7.385258 5.131163 4.785201 26 C 9.126271 9.106657 2.508024 10.487710 10.473743 27 C 8.100025 7.516489 2.484482 9.396017 8.888722 28 C 10.322356 10.101146 3.778898 11.675173 11.479555 29 C 9.423562 8.688062 3.763899 10.701179 10.047562 30 C 10.454804 9.913669 4.266649 11.771453 11.286282 31 C 11.808815 11.139380 5.704549 13.109996 12.500596 32 H 2.766074 3.847366 4.314957 3.986235 4.812356 33 H 4.123165 4.470965 3.661034 5.449162 5.722545 34 H 2.941938 4.209912 4.682410 4.229709 5.209674 35 H 4.550421 3.773941 4.072067 5.566387 4.932697 36 H 3.379798 2.959413 5.335494 4.154851 3.803474 37 H 4.573610 4.590056 4.289788 5.531348 5.540835 38 H 3.962458 2.850668 4.918418 5.012230 4.164727 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656959 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336148 4.693456 7.096421 3.998019 5.204683 43 H 7.568397 8.282365 2.213758 8.915581 9.545276 44 H 5.408978 4.672092 8.125680 5.877830 5.187688 45 H 9.249607 9.498256 2.735427 10.614458 10.840274 46 H 7.331525 6.551545 2.673655 8.582550 7.912737 47 H 11.258279 11.134486 4.655109 12.620059 12.511600 48 H 9.762797 8.771995 4.633949 10.984691 10.096525 21 22 23 24 25 21 C 0.000000 22 C 6.838810 0.000000 23 C 4.756385 8.826561 0.000000 24 C 7.935994 2.536607 9.768553 0.000000 25 C 2.091640 7.702875 5.217584 8.164012 0.000000 26 C 9.019664 3.022338 11.072350 1.401398 9.329281 27 C 8.102250 3.766835 9.714423 1.400883 7.982274 28 C 10.096266 4.404154 12.175171 2.421992 10.203773 29 C 9.283248 4.948128 10.949264 2.422092 8.983966 30 C 10.214415 5.202876 12.118758 2.791739 10.046016 31 C 11.476890 6.616594 13.395763 4.229655 11.165148 32 H 4.769642 4.230354 4.839227 5.697246 5.924817 33 H 3.245563 3.817826 6.101949 4.694194 3.888759 34 H 2.642640 4.446238 5.187799 5.973827 4.134748 35 H 6.321467 4.870491 5.692959 4.864233 6.511043 36 H 5.984246 5.798385 4.301776 6.375705 6.461946 37 H 6.875026 4.677480 5.930371 5.330646 7.535833 38 H 3.770722 5.622561 5.056356 5.623922 3.250709 39 H 4.679907 7.217277 3.372181 7.354272 4.237052 40 H 4.581948 8.525236 2.163095 9.987347 5.830080 41 H 5.641202 9.388978 2.141594 9.781051 5.299109 42 H 1.081186 6.863251 4.882243 8.275359 3.152559 43 H 7.558680 1.079931 9.797260 2.941661 8.489011 44 H 3.136003 8.552045 5.751028 8.775875 1.080514 45 H 9.163873 2.726648 11.317427 2.162044 9.695373 46 H 7.457125 4.031384 8.803726 2.146765 7.220788 47 H 10.970534 5.067832 13.169758 3.406303 11.140368 48 H 9.612647 5.890393 11.101024 3.406751 9.088462 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531879 8.391884 33 H 5.793979 4.974080 6.893731 6.218485 7.075123 34 H 7.004487 6.441831 8.237050 7.763179 8.570221 35 H 6.184699 4.663335 7.125241 5.846748 6.979248 36 H 7.651413 6.350101 8.709229 7.585744 8.679467 37 H 6.461341 5.534571 7.555024 6.775354 7.690654 38 H 6.962707 5.268642 7.825768 6.358758 7.562026 39 H 8.745063 6.945767 9.631622 8.025411 9.311101 40 H 11.158253 10.231464 12.394079 11.563463 12.578626 41 H 11.162325 9.422288 12.094410 10.502064 11.793522 42 H 9.289281 8.602900 10.445463 9.838561 10.693873 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947873 8.450152 10.721566 9.342927 10.443897 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400824 3.328653 0.000000 34 H 9.948956 2.561720 1.782501 0.000000 35 H 8.227826 3.061641 4.270753 4.700126 0.000000 36 H 9.964087 2.502123 4.748386 4.521418 1.777446 37 H 9.003251 2.487971 4.909420 4.831387 1.774742 38 H 8.742595 4.038741 2.568720 3.507329 3.451260 39 H 10.468094 4.301954 4.513871 4.670638 3.444753 40 H 13.943663 4.520845 6.127501 4.696106 6.452374 41 H 12.943699 5.786642 6.577091 6.217057 5.483991 42 H 12.003026 4.678379 3.636202 2.534514 6.707314 43 H 6.618760 5.166375 4.632642 5.208075 5.933093 44 H 11.474948 6.864969 4.778418 5.186551 7.124939 45 H 4.587305 6.825601 5.997892 7.008172 6.640112 46 H 4.600529 5.593201 4.470949 5.942196 3.822965 47 H 2.674482 8.950906 7.788141 9.076921 8.139956 48 H 2.673190 8.068385 6.704405 8.303171 6.075080 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964535 4.801582 0.000000 39 H 3.097214 4.633686 2.389004 0.000000 40 H 4.973702 6.199889 5.988073 4.955817 0.000000 41 H 4.461147 6.230693 4.723858 2.501634 4.297755 42 H 6.204779 6.991356 4.582093 5.345868 4.213198 43 H 6.842570 5.654552 6.600920 8.272236 9.366277 44 H 7.148839 8.296944 3.767693 4.597777 6.605423 45 H 7.951038 6.661113 7.482472 9.248827 11.197192 46 H 5.534211 4.945368 4.347684 5.924005 9.469617 47 H 9.689434 8.460522 8.859899 10.691175 13.301846 48 H 7.841334 7.199081 6.451512 8.004086 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127452 0.000000 43 H 10.431395 7.514617 0.000000 44 H 5.501806 4.169017 9.341495 0.000000 45 H 11.600506 9.311772 2.266639 10.393272 0.000000 46 H 8.400481 8.025089 4.774356 7.657027 4.295509 47 H 13.147511 11.272947 4.702306 11.668672 2.461120 48 H 10.446417 10.258413 6.322361 9.332964 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906900458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000798 -0.000003173 -0.000002010 2 9 0.000000507 -0.000002400 -0.000000128 3 9 -0.000000363 0.000001285 0.000000707 4 8 -0.000000324 0.000001445 0.000000684 5 7 -0.000000039 -0.000001151 0.000003050 6 7 0.000000158 -0.000000194 -0.000001585 7 7 -0.000000349 -0.000000005 0.000003927 8 7 0.000000000 -0.000001143 0.000005388 9 7 -0.000000479 0.000002797 -0.000001225 10 6 -0.000000057 -0.000000012 0.000000340 11 6 0.000000148 -0.000000392 -0.000001544 12 6 0.000000200 -0.000001351 0.000001480 13 6 -0.000000216 0.000000333 0.000000402 14 6 -0.000000055 0.000001003 -0.000002740 15 6 0.000000320 -0.000001092 -0.000001658 16 6 0.000000247 -0.000000851 0.000000162 17 6 -0.000000392 0.000001902 0.000000787 18 6 0.000000341 -0.000001138 -0.000001670 19 6 0.000000127 -0.000000582 0.000000306 20 6 -0.000000526 0.000002258 0.000000774 21 6 0.000000374 -0.000002041 0.000004001 22 6 0.000000721 -0.000002761 -0.000001954 23 6 -0.000000241 0.000000974 0.000000662 24 6 0.000000139 -0.000000316 -0.000001663 25 6 -0.000000385 0.000000156 0.000005314 26 6 0.000000439 -0.000001136 -0.000002045 27 6 -0.000000205 0.000001338 -0.000001177 28 6 0.000000206 -0.000000296 -0.000002079 29 6 -0.000000279 0.000002101 -0.000000910 30 6 -0.000000090 0.000001313 -0.000001455 31 6 -0.000000589 0.000001992 -0.000001217 32 1 0.000000430 -0.000001426 -0.000001906 33 1 0.000000198 -0.000001426 0.000001603 34 1 0.000000497 -0.000002591 0.000001024 35 1 -0.000000274 0.000002006 -0.000002398 36 1 -0.000000139 0.000001475 -0.000002665 37 1 0.000000109 0.000000662 -0.000004017 38 1 -0.000000436 0.000001538 0.000001881 39 1 -0.000000680 0.000002878 0.000000855 40 1 0.000000330 -0.000001584 0.000000149 41 1 -0.000000819 0.000003471 0.000001045 42 1 0.000000446 -0.000003110 0.000003514 43 1 0.000000928 -0.000003719 -0.000002120 44 1 -0.000000615 0.000001027 0.000006233 45 1 0.000000651 -0.000002397 -0.000002477 46 1 -0.000000381 0.000001949 -0.000000785 47 1 0.000000326 -0.000000993 -0.000002278 48 1 -0.000000707 0.000003377 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000063 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= 6.37D-12 DEPred=-1.29D-12 R=-4.94D+00 Trust test=-4.94D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-9.51737808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02898 0.00000 0.00000 0.00002 0.00002 3.02900 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00002 0.00002 -1.01975 D11 1.05770 0.00000 0.00000 0.00002 0.00002 1.05772 D12 3.12696 0.00000 0.00000 0.00002 0.00002 3.12698 D13 1.96669 0.00000 0.00000 0.00005 0.00005 1.96674 D14 -2.23903 0.00000 0.00000 0.00005 0.00005 -2.23898 D15 -0.16977 0.00000 0.00000 0.00005 0.00005 -0.16972 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00002 -0.00002 -3.01912 D19 0.12976 -0.00000 0.00000 -0.00003 -0.00003 0.12973 D20 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20720 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16422 0.00000 0.00000 0.00001 0.00001 1.16424 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91595 0.00000 0.00000 0.00001 0.00001 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93699 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00001 0.00001 1.86189 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17301 0.00000 0.00000 0.00001 0.00001 -0.17300 D68 2.96503 0.00000 0.00000 0.00001 0.00001 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.102429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758473 -1.549790 2.613148 2 9 0 -3.555803 -0.925759 1.739888 3 9 0 -6.938364 -0.987062 -1.492536 4 8 0 -0.783357 0.307698 -1.220986 5 7 0 -2.204873 2.004740 0.785045 6 7 0 1.569469 -1.036513 0.238543 7 7 0 -1.995512 2.742841 -0.324626 8 7 0 -3.831019 3.466103 0.764916 9 7 0 8.697598 0.778827 -1.731815 10 6 0 -1.506805 -0.179110 -0.116125 11 6 0 -0.867428 -1.537326 0.291536 12 6 0 -1.388661 0.834264 1.047738 13 6 0 -2.976220 -0.397401 -0.489828 14 6 0 -0.783729 -2.490957 -0.902956 15 6 0 0.499028 -1.348845 0.899820 16 6 0 -3.934697 -0.765119 0.452720 17 6 0 -3.420001 -0.236729 -1.803086 18 6 0 2.669527 -0.932289 1.066358 19 6 0 -5.270009 -0.969405 0.152038 20 6 0 -4.751642 -0.432648 -2.158575 21 6 0 -3.307896 2.438393 1.413214 22 6 0 2.416815 -1.173182 2.389457 23 6 0 -5.651486 -0.795727 -1.169767 24 6 0 3.974358 -0.574139 0.479070 25 6 0 -2.994486 3.608088 -0.292233 26 6 0 5.158465 -0.666104 1.222945 27 6 0 4.034975 -0.132607 -0.849030 28 6 0 6.375825 -0.316983 0.660373 29 6 0 5.247859 0.217524 -1.423033 30 6 0 6.421628 0.126982 -0.666839 31 6 0 7.682345 0.488031 -1.256617 32 1 0 -1.519066 -1.968859 1.058434 33 1 0 -0.344487 1.144779 1.133274 34 1 0 -1.720140 0.407365 1.994150 35 1 0 -0.125940 -2.073315 -1.665889 36 1 0 -1.773978 -2.651243 -1.335308 37 1 0 -0.383428 -3.454999 -0.582209 38 1 0 -1.027233 1.242310 -1.341133 39 1 0 -2.694808 0.040855 -2.558936 40 1 0 -5.980316 -1.250605 0.919237 41 1 0 -5.092970 -0.308940 -3.179126 42 1 0 -3.676072 1.985273 2.323210 43 1 0 3.096193 -1.142925 3.228374 44 1 0 -3.115922 4.364874 -1.053835 45 1 0 5.135621 -1.024047 2.246408 46 1 0 3.118264 -0.065521 -1.422774 47 1 0 7.289895 -0.391359 1.238479 48 1 0 5.291611 0.561378 -2.450333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445782 0.000000 3 F 8.741545 4.679107 0.000000 4 O 4.530793 4.239651 6.295574 0.000000 5 N 4.975747 3.365198 6.045179 2.987444 0.000000 6 N 2.561234 5.341790 8.682298 3.077811 4.877863 7 N 5.885715 4.489471 6.301427 2.864037 1.349073 8 N 7.045465 4.507190 5.880677 4.817424 2.186399 9 N 9.345098 12.849286 15.737182 9.506388 11.256168 10 C 3.802523 2.863680 5.661195 1.407507 2.463454 11 C 2.834359 3.114337 6.351533 2.387238 3.818186 12 C 3.569931 2.876327 6.369413 2.406403 1.450939 13 C 4.990430 2.363622 4.129371 2.416693 2.826758 14 C 3.953121 4.137494 6.363083 2.816666 5.008022 15 C 1.744472 4.162495 7.821065 2.981017 4.309383 16 C 5.225802 1.351358 3.585428 3.726013 3.282506 17 C 6.219879 3.611906 3.610861 2.754475 3.633062 18 C 2.534955 6.261663 9.942963 4.323415 5.697811 19 C 6.537316 2.337022 2.342722 4.862739 4.317556 20 C 7.374192 4.107457 2.352177 4.144209 4.592580 21 C 5.820722 3.389054 5.775588 4.225183 1.341384 22 C 1.715217 6.012930 10.130345 5.046722 5.833808 23 C 7.481085 3.588159 1.340464 4.991878 4.852118 24 C 3.980968 7.643077 11.097082 5.128711 6.702771 25 C 7.009254 5.000035 6.173354 4.079736 2.086802 26 C 4.698244 8.733448 12.402020 6.498179 7.844992 27 C 4.972982 8.059249 11.025351 4.852684 6.795157 28 C 6.073532 10.008656 13.503764 7.428568 8.890125 29 C 6.290369 9.424204 12.245811 6.035273 7.975773 30 C 6.755828 10.317448 13.431763 7.228523 8.947093 31 C 8.189494 11.716390 14.696825 8.467697 10.209107 32 H 2.789254 2.387621 6.069610 3.304502 4.041603 33 H 3.266076 3.868806 7.410725 2.536898 2.078902 34 H 3.218251 2.282877 6.428940 3.350313 2.061190 35 H 4.400730 4.967913 6.900660 2.509852 5.192261 36 H 4.818382 3.950825 5.428176 3.122456 5.134174 37 H 3.891538 4.674735 7.063044 3.837429 5.915724 38 H 5.159545 4.537276 6.319374 0.973350 2.547306 39 H 6.419170 4.489492 4.494618 2.348395 3.908848 40 H 6.954863 2.580166 2.608440 5.832431 4.986908 41 H 8.326436 5.190380 2.590350 4.773607 5.422995 42 H 5.678549 2.971335 5.834144 4.872718 2.128557 43 H 2.451322 6.819956 11.090699 6.078817 6.631662 44 H 7.964983 5.999098 6.591415 4.682893 3.127575 45 H 4.423837 8.706726 12.639707 6.987894 8.074155 46 H 4.905134 7.435429 10.099003 3.924622 6.123417 47 H 6.774301 10.870426 14.500230 8.468474 9.802934 48 H 7.116545 9.901831 12.364761 6.203296 8.291455 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050950 2.253729 0.000000 9 N 7.614984 10.962669 13.054553 0.000000 10 C 3.213159 2.969867 4.412004 10.375834 0.000000 11 C 2.488391 4.469012 5.834489 10.047299 1.555552 12 C 3.592372 2.427822 3.601622 10.462389 1.547728 13 C 4.647825 3.293965 4.151112 11.798477 1.531824 14 C 2.992653 5.403288 6.895965 10.063501 2.546876 15 C 1.296412 4.946099 6.476977 8.869556 2.534520 16 C 5.515014 4.082951 4.243991 12.912429 2.561572 17 C 5.450020 3.618405 4.524880 12.160289 2.551367 18 C 1.380676 6.099509 7.854542 6.862603 4.405371 19 C 6.840354 4.972958 4.703195 14.202086 3.854631 20 C 6.787288 4.587304 4.959295 13.510435 3.842506 21 C 6.102747 2.198893 1.322927 12.521072 3.526206 22 C 2.315838 6.493852 7.949687 7.761665 4.760348 23 C 7.360945 5.157701 5.021981 14.446152 4.320736 24 C 2.460718 6.876600 8.793701 5.387719 5.527518 25 C 6.533278 1.321987 1.355548 12.115359 4.072723 26 C 3.739938 8.074359 9.904330 4.831552 6.815870 27 C 2.842284 6.701490 8.799398 4.832191 5.590227 28 C 4.878188 8.967276 10.885878 3.509129 7.921983 29 C 4.226582 7.749203 9.887690 3.508718 6.891358 30 C 5.071182 8.820889 10.877336 2.595980 7.953429 31 C 6.475105 9.980665 12.062879 1.158064 9.283656 32 H 3.328745 4.933556 5.913552 10.941457 2.140781 33 H 3.036743 2.721242 4.204776 9.492204 2.159783 34 H 3.998559 3.302575 3.914423 11.070233 2.200620 35 H 2.752496 5.337570 7.093770 9.273289 2.810083 36 H 4.032741 5.492422 6.787067 11.026174 2.769337 37 H 3.215045 6.409242 7.848712 10.085232 3.494375 38 H 3.798852 2.054859 4.152338 9.743705 1.936767 39 H 5.212549 3.575176 4.906250 11.446206 2.725263 40 H 7.583432 5.776978 5.185618 15.052834 4.715123 41 H 7.523160 5.201518 5.603475 13.908908 4.717988 42 H 6.402557 3.226334 2.155260 13.076943 3.916711 43 H 3.358764 7.324510 8.677444 7.724787 5.770806 44 H 7.266231 2.101917 2.151048 12.364410 4.910840 45 H 4.092568 8.464793 10.136908 5.635981 7.100514 46 H 2.470135 5.936626 8.096350 5.651318 4.807442 47 H 5.842891 9.923976 11.780451 3.489070 8.902917 48 H 4.861856 7.898074 10.099387 3.487735 7.226016 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059520 0.000000 15 C 1.507560 2.889846 3.861828 2.489957 0.000000 16 C 3.167085 3.065024 1.393660 3.839918 4.494280 17 C 3.548891 3.660678 1.395495 3.583532 4.888895 18 C 3.671031 4.426053 5.880670 4.269967 2.216375 19 C 4.441251 4.372683 2.449621 4.853332 5.829660 20 C 4.723397 4.816134 2.436818 4.643010 6.145139 21 C 4.797957 2.527898 3.431225 6.002878 5.394387 22 C 3.914093 4.506850 6.162543 4.777028 2.434704 23 C 5.056935 5.074040 2.788912 5.161400 6.512907 24 C 4.940221 5.573953 7.020010 5.312587 3.585403 25 C 5.598254 3.473945 4.010401 6.516039 6.180357 26 C 6.159377 6.719126 8.317385 6.569567 4.720264 27 C 5.225675 5.826525 7.025382 5.365131 4.128030 28 C 7.354590 7.858922 9.422854 7.643911 5.971500 29 C 6.589080 7.108338 8.299668 6.632225 5.513670 30 C 7.537821 8.027493 9.414131 7.669845 6.301562 31 C 8.921741 9.365526 10.722731 8.981863 7.721682 32 H 1.094982 2.806175 2.643840 2.158786 2.117140 33 H 2.859315 1.092719 3.455257 4.190196 2.642760 34 H 2.721735 1.089870 2.897505 4.203613 3.034228 35 H 2.160694 4.172799 3.509402 1.090494 2.738303 36 H 2.170084 4.239827 2.690729 1.092343 3.443631 37 H 2.162210 4.697339 4.009988 1.092015 2.722320 38 H 3.227619 2.450273 2.685502 3.766772 3.750390 39 H 3.735661 3.917092 2.133652 3.578346 4.908650 40 H 5.159249 5.044452 3.426078 5.644765 6.480118 41 H 5.604431 5.735434 3.423563 5.339636 6.999261 42 H 4.942154 2.860752 3.752347 6.229801 5.529362 43 H 4.948824 5.364547 7.159262 5.825708 3.494257 44 H 6.457687 4.457045 4.797592 7.243225 7.037842 45 H 6.334159 6.888859 8.583801 6.863601 4.839089 46 H 4.581573 5.217798 6.174404 4.623689 3.728507 47 H 8.291674 8.766748 10.410582 8.612634 6.866393 48 H 7.060890 7.545661 8.551016 6.972868 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634778 6.767560 0.000000 19 C 1.383907 2.789598 7.992095 0.000000 20 C 2.756228 1.392130 8.107009 2.428115 0.000000 21 C 3.402634 4.184905 6.871055 4.129592 4.804680 22 C 6.652757 7.247260 1.368387 8.008422 8.521723 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911404 7.745878 1.475047 9.258591 9.117032 25 C 4.534742 4.152873 7.385244 5.131161 4.785225 26 C 9.126261 9.106662 2.508024 10.487702 10.473748 27 C 8.100018 7.516497 2.484482 9.396014 8.888733 28 C 10.322345 10.101152 3.778898 11.675166 11.479563 29 C 9.423554 8.688071 3.763899 10.701177 10.047575 30 C 10.454795 9.913678 4.266649 11.771448 11.286294 31 C 11.808805 11.139389 5.704548 13.109992 12.500608 32 H 2.766072 3.847353 4.314957 3.986230 4.812342 33 H 4.123163 4.470969 3.661007 5.449162 5.722549 34 H 2.941937 4.209916 4.682377 4.229710 5.209679 35 H 4.550441 3.773951 4.072070 5.566410 4.932712 36 H 3.379824 2.959406 5.335498 4.154877 3.803474 37 H 4.573624 4.590051 4.289799 5.531362 5.540832 38 H 3.962452 2.850665 4.918428 5.012224 4.164723 39 H 3.355143 1.083636 6.547202 3.873198 2.148269 40 H 2.153577 3.872235 8.656949 1.082684 3.413447 41 H 3.839271 2.167378 8.869559 3.400619 1.083205 42 H 3.336206 4.693525 7.096371 3.998092 5.204765 43 H 7.568382 8.282364 2.213757 8.915564 9.545272 44 H 5.408968 4.672108 8.125674 5.877819 5.187702 45 H 9.249596 9.498259 2.735426 10.614448 10.840277 46 H 7.331519 6.551554 2.673655 8.582550 7.912750 47 H 11.258268 11.134492 4.655108 12.620051 12.511607 48 H 9.762790 8.772005 4.633949 10.984691 10.096541 21 22 23 24 25 21 C 0.000000 22 C 6.838775 0.000000 23 C 4.756441 8.826553 0.000000 24 C 7.935944 2.536607 9.768554 0.000000 25 C 2.091641 7.702868 5.217595 8.163989 0.000000 26 C 9.019610 3.022337 11.072349 1.401398 9.329259 27 C 8.102194 3.766833 9.714429 1.400883 7.982239 28 C 10.096203 4.404154 12.175172 2.421992 10.203743 29 C 9.283184 4.948126 10.949271 2.422092 8.983923 30 C 10.214347 5.202875 12.118763 2.791740 10.045976 31 C 11.476816 6.616592 13.395769 4.229655 11.165102 32 H 4.769659 4.230353 4.839216 5.697246 5.924820 33 H 3.245550 3.817817 6.101951 4.694154 3.888760 34 H 2.642637 4.446211 5.187802 5.973787 4.134746 35 H 6.321489 4.870490 5.692981 4.864239 6.511054 36 H 5.984285 5.798387 4.301791 6.375711 6.461955 37 H 6.875048 4.677483 5.930378 5.330663 7.535841 38 H 3.770738 5.622577 5.056350 5.623926 3.250720 39 H 4.679961 7.217282 3.372181 7.354282 4.237086 40 H 4.581981 8.525219 2.163095 9.987337 5.830072 41 H 5.641268 9.388978 2.141594 9.781062 5.299141 42 H 1.081186 6.863199 4.882326 8.275296 3.152559 43 H 7.558637 1.079931 9.797248 2.941660 8.489002 44 H 3.136003 8.552047 5.751029 8.775860 1.080514 45 H 9.163825 2.726648 11.317423 2.162043 9.695360 46 H 7.457073 4.031383 8.803734 2.146765 7.220750 47 H 10.970470 5.067831 13.169758 3.406303 11.140339 48 H 9.612580 5.890392 11.101034 3.406751 9.088412 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428700 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722180 2.455584 2.455115 1.437915 32 H 6.805414 6.152854 8.075671 7.531881 8.391886 33 H 5.793946 4.974025 6.893691 6.218427 7.075071 34 H 7.004448 6.441785 8.237007 7.763130 8.570173 35 H 6.184702 4.663349 7.125247 5.846763 6.979259 36 H 7.651418 6.350113 8.709237 7.585758 8.679479 37 H 6.461354 5.534597 7.555042 6.775382 7.690679 38 H 6.962715 5.268635 7.825771 6.358748 7.562021 39 H 8.745073 6.945779 9.631634 8.025425 9.311114 40 H 11.158240 10.231459 12.394067 11.563458 12.578617 41 H 11.162335 9.422305 12.094424 10.502084 11.793540 42 H 9.289210 8.602835 10.445384 9.838487 10.693793 43 H 2.915830 4.304332 4.246504 5.302459 5.276729 44 H 9.947861 8.450125 10.721546 9.342893 10.443867 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409329 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400769 3.328661 0.000000 34 H 9.948905 2.561726 1.782501 0.000000 35 H 8.227838 3.061641 4.270738 4.700121 0.000000 36 H 9.964100 2.502125 4.748381 4.521424 1.777446 37 H 9.003277 2.487970 4.909415 4.831385 1.774742 38 H 8.742587 4.038741 2.568724 3.507331 3.451256 39 H 10.468108 4.301939 4.513875 4.670642 3.444754 40 H 13.943655 4.520842 6.127500 4.696106 6.452399 41 H 12.943720 5.786626 6.577096 6.217063 5.484004 42 H 12.002938 4.678407 3.636185 2.534510 6.707345 43 H 6.618757 5.166374 4.632635 5.208048 5.933091 44 H 11.474911 6.864970 4.778421 5.186550 7.124948 45 H 4.587305 6.825600 5.997871 7.008140 6.640109 46 H 4.600528 5.593203 4.470889 5.942150 3.822984 47 H 2.674482 8.950907 7.788105 9.076879 8.139960 48 H 2.673190 8.068387 6.704341 8.303120 6.075098 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964519 4.801578 0.000000 39 H 3.097189 4.633672 2.389004 0.000000 40 H 4.973735 6.199907 5.988066 4.955817 0.000000 41 H 4.461139 6.230686 4.723855 2.501635 4.297755 42 H 6.204836 6.991389 4.582112 5.345932 4.213263 43 H 6.842571 5.654555 6.600938 8.272241 9.366255 44 H 7.148842 8.296949 3.767701 4.597805 6.605405 45 H 7.951039 6.661119 7.482486 9.248835 11.197177 46 H 5.534225 4.945398 4.347670 5.924017 9.469615 47 H 9.689441 8.460537 8.859904 10.691186 13.301832 48 H 7.841350 7.199114 6.451495 8.004100 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127537 0.000000 43 H 10.431394 7.514554 0.000000 44 H 5.501829 4.169017 9.341495 0.000000 45 H 11.600512 9.311705 2.266640 10.393268 0.000000 46 H 8.400500 8.025033 4.774354 7.656996 4.295509 47 H 13.147524 11.272864 4.702305 11.668655 2.461120 48 H 10.446441 10.258339 6.322358 9.332920 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908129387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 93. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000928 -0.000003174 -0.000001924 2 9 0.000000619 -0.000002428 0.000000018 3 9 -0.000000232 0.000001276 0.000000746 4 8 -0.000000400 0.000001347 0.000000692 5 7 0.000000302 -0.000001134 0.000003463 6 7 -0.000000103 -0.000000188 -0.000001639 7 7 -0.000000321 0.000000573 0.000004112 8 7 -0.000000115 -0.000001332 0.000005431 9 7 -0.000000652 0.000002658 -0.000001151 10 6 -0.000000065 0.000000097 0.000000120 11 6 0.000000334 -0.000000571 -0.000001581 12 6 0.000000133 -0.000001598 0.000001483 13 6 0.000000233 0.000000378 0.000000428 14 6 -0.000000018 0.000001139 -0.000002669 15 6 0.000000482 -0.000001064 -0.000001727 16 6 0.000000001 -0.000000883 0.000000140 17 6 -0.000000522 0.000001916 0.000000603 18 6 0.000000348 -0.000001164 -0.000001832 19 6 0.000000079 -0.000000637 0.000000336 20 6 -0.000000527 0.000002251 0.000000874 21 6 -0.000000193 -0.000001908 0.000003722 22 6 0.000000555 -0.000002743 -0.000001883 23 6 -0.000000295 0.000001003 0.000000542 24 6 0.000000296 -0.000000287 -0.000001585 25 6 -0.000000318 0.000000022 0.000005054 26 6 0.000000326 -0.000001136 -0.000002030 27 6 -0.000000203 0.000001316 -0.000001083 28 6 0.000000153 -0.000000466 -0.000001787 29 6 -0.000000579 0.000002178 -0.000001206 30 6 -0.000000409 0.000001194 -0.000001299 31 6 0.000000139 0.000002289 -0.000001546 32 1 0.000000399 -0.000001448 -0.000001871 33 1 0.000000245 -0.000001457 0.000001539 34 1 0.000000520 -0.000002538 0.000001123 35 1 -0.000000316 0.000001965 -0.000002375 36 1 -0.000000184 0.000001479 -0.000002684 37 1 0.000000090 0.000000638 -0.000004006 38 1 -0.000000471 0.000001492 0.000001918 39 1 -0.000000703 0.000002936 0.000000842 40 1 0.000000319 -0.000001599 0.000000111 41 1 -0.000000788 0.000003480 0.000001078 42 1 0.000000563 -0.000003131 0.000003435 43 1 0.000000924 -0.000003766 -0.000002033 44 1 -0.000000609 0.000001049 0.000006283 45 1 0.000000681 -0.000002352 -0.000002512 46 1 -0.000000374 0.000001952 -0.000000803 47 1 0.000000385 -0.000000979 -0.000002262 48 1 -0.000000658 0.000003354 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006283 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000076 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= 3.27D-11 DEPred=-3.10D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-9.23061276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981796D-03 Quartic linear search produced a step of -0.77549. Iteration 1 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 -0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00001 0.00000 0.00001 -2.90086 D6 -0.82200 0.00000 0.00001 0.00000 0.00001 -0.82199 D7 1.29999 -0.00000 0.00001 0.00000 0.00001 1.30000 D8 3.02900 -0.00000 -0.00002 -0.00001 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00002 -0.00000 -0.00002 -1.01977 D11 1.05772 -0.00000 -0.00002 -0.00000 -0.00002 1.05770 D12 3.12698 -0.00000 -0.00002 -0.00000 -0.00002 3.12696 D13 1.96674 -0.00000 -0.00004 -0.00001 -0.00005 1.96669 D14 -2.23898 -0.00000 -0.00004 -0.00001 -0.00005 -2.23903 D15 -0.16972 -0.00000 -0.00004 -0.00001 -0.00005 -0.16977 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00002 0.00001 0.00002 -3.01910 D19 0.12973 0.00000 0.00002 0.00001 0.00003 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D22 -0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 -0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13236 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00001 0.00000 -0.00001 -0.92971 D31 1.22383 -0.00000 -0.00001 0.00000 -0.00001 1.22383 D32 -3.00988 0.00000 -0.00001 0.00000 -0.00001 -3.00988 D33 -2.99580 -0.00000 -0.00001 0.00000 -0.00001 -2.99581 D34 -0.84226 -0.00000 -0.00001 0.00000 -0.00001 -0.84226 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00001 1.20721 D36 1.16424 -0.00000 -0.00001 0.00000 -0.00001 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00001 -2.96542 D38 -0.91593 -0.00000 -0.00001 0.00000 -0.00001 -0.91594 D39 1.29037 -0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 -0.00001 0.00000 -0.00001 -3.04299 D49 0.09975 -0.00000 -0.00001 -0.00000 -0.00001 0.09974 D50 1.18183 -0.00000 -0.00001 0.00000 -0.00001 1.18182 D51 -1.95863 -0.00000 -0.00001 -0.00000 -0.00001 -1.95864 D52 -0.93699 -0.00000 -0.00001 -0.00000 -0.00001 -0.93700 D53 2.20573 -0.00000 -0.00001 -0.00000 -0.00001 2.20573 D54 1.10591 0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 -0.00001 0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 -0.00001 0.00000 -0.00000 -1.28326 D65 -2.25644 0.00000 -0.00001 0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 -0.00001 0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00001 0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00001 0.00000 -0.00000 2.96504 D69 0.00754 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14035 D71 -3.13514 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 -0.00000 -0.00000 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00000 -0.00000 -0.00001 0.18416 D91 0.19220 -0.00000 -0.00001 -0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 -0.00000 -0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.970331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549782 2.613155 2 9 0 -3.555805 -0.925774 1.739886 3 9 0 -6.938356 -0.987055 -1.492549 4 8 0 -0.783352 0.307708 -1.220970 5 7 0 -2.204879 2.004742 0.785058 6 7 0 1.569472 -1.036511 0.238546 7 7 0 -1.995497 2.742859 -0.324600 8 7 0 -3.831058 3.466070 0.764885 9 7 0 8.697600 0.778810 -1.731832 10 6 0 -1.506804 -0.179105 -0.116113 11 6 0 -0.867425 -1.537321 0.291546 12 6 0 -1.388667 0.834267 1.047753 13 6 0 -2.976217 -0.397396 -0.489823 14 6 0 -0.783730 -2.490951 -0.902947 15 6 0 0.499032 -1.348839 0.899827 16 6 0 -3.934696 -0.765125 0.452718 17 6 0 -3.419994 -0.236711 -1.803081 18 6 0 2.669532 -0.932287 1.066359 19 6 0 -5.270006 -0.969411 0.152030 20 6 0 -4.751634 -0.432628 -2.158576 21 6 0 -3.307936 2.438364 1.413191 22 6 0 2.416822 -1.173176 2.389459 23 6 0 -5.651480 -0.795720 -1.169774 24 6 0 3.974362 -0.574141 0.479067 25 6 0 -2.994491 3.608082 -0.292233 26 6 0 5.158469 -0.666096 1.222942 27 6 0 4.034978 -0.132622 -0.849037 28 6 0 6.375829 -0.316980 0.660366 29 6 0 5.247862 0.217506 -1.423045 30 6 0 6.421631 0.126972 -0.666850 31 6 0 7.682347 0.488018 -1.256632 32 1 0 -1.519062 -1.968855 1.058445 33 1 0 -0.344494 1.144784 1.133293 34 1 0 -1.720149 0.407367 1.994164 35 1 0 -0.125946 -2.073307 -1.665883 36 1 0 -1.773980 -2.651240 -1.335293 37 1 0 -0.383424 -3.454991 -0.582203 38 1 0 -1.027221 1.242322 -1.341110 39 1 0 -2.694800 0.040882 -2.558926 40 1 0 -5.980316 -1.250619 0.919224 41 1 0 -5.092960 -0.308910 -3.179126 42 1 0 -3.676132 1.985227 2.323170 43 1 0 3.096202 -1.142919 3.228374 44 1 0 -3.115917 4.364875 -1.053831 45 1 0 5.135627 -1.024028 2.246409 46 1 0 3.118267 -0.065542 -1.422782 47 1 0 7.289900 -0.391349 1.238474 48 1 0 5.291613 0.561350 -2.450347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445789 0.000000 3 F 8.741554 4.679107 0.000000 4 O 4.530786 4.239651 6.295574 0.000000 5 N 4.975749 3.365207 6.045176 2.987443 0.000000 6 N 2.561234 5.341793 8.682297 3.077806 4.877871 7 N 5.885707 4.489491 6.301446 2.864041 1.349073 8 N 7.045475 4.507181 5.880615 4.817404 2.186399 9 N 9.345099 12.849295 15.737175 9.506386 11.256185 10 C 3.802522 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114332 6.351535 2.387237 3.818187 12 C 3.569931 2.876331 6.369411 2.406403 1.450939 13 C 4.990433 2.363621 4.129371 2.416693 2.826757 14 C 3.953123 4.137480 6.363078 2.816669 5.008021 15 C 1.744472 4.162498 7.821067 2.981012 4.309387 16 C 5.225809 1.351358 3.585428 3.726012 3.282511 17 C 6.219883 3.611906 3.610862 2.754474 3.633054 18 C 2.534955 6.261669 9.942964 4.323409 5.697820 19 C 6.537324 2.337022 2.342722 4.862739 4.317559 20 C 7.374198 4.107456 2.352177 4.144209 4.592572 21 C 5.820735 3.389040 5.775532 4.225165 1.341384 22 C 1.715217 6.012939 10.130350 5.046714 5.833814 23 C 7.481093 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643084 11.097081 5.128706 6.702783 25 C 7.009253 5.000043 6.173339 4.079725 2.086802 26 C 4.698244 8.733456 12.402020 6.498172 7.845000 27 C 4.972982 8.059256 11.025345 4.852683 6.795176 28 C 6.073532 10.008664 13.503762 7.428562 8.890135 29 C 6.290370 9.424212 12.245804 6.035272 7.975793 30 C 6.755828 10.317456 13.431757 7.228520 8.947108 31 C 8.189494 11.716399 14.696819 8.467694 10.209124 32 H 2.789254 2.387614 6.069618 3.304503 4.041603 33 H 3.266072 3.868809 7.410722 2.536897 2.078901 34 H 3.218257 2.282883 6.428940 3.350314 2.061191 35 H 4.400733 4.967900 6.900647 2.509853 5.192260 36 H 4.818383 3.950805 5.428169 3.122465 5.134173 37 H 3.891539 4.674723 7.063043 3.837430 5.915724 38 H 5.159533 4.537280 6.319381 0.973350 2.547303 39 H 6.419173 4.489492 4.494617 2.348395 3.908836 40 H 6.954874 2.580167 2.608440 5.832431 4.986913 41 H 8.326442 5.190380 2.590350 4.773606 5.422984 42 H 5.678571 2.971301 5.834062 4.872697 2.128557 43 H 2.451321 6.819967 11.090706 6.078809 6.631669 44 H 7.964979 5.999110 6.591408 4.682883 3.127576 45 H 4.423837 8.706734 12.639709 6.987885 8.074158 46 H 4.905134 7.435436 10.098996 3.924624 6.123440 47 H 6.774301 10.870434 14.500228 8.468467 9.802942 48 H 7.116546 9.901838 12.364752 6.203298 8.291479 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050957 2.253730 0.000000 9 N 7.614985 10.962669 13.054587 0.000000 10 C 3.213161 2.969875 4.411985 10.375838 0.000000 11 C 2.488391 4.469018 5.834474 10.047300 1.555552 12 C 3.592383 2.427822 3.601621 10.462407 1.547728 13 C 4.647825 3.293981 4.151074 11.798476 1.531824 14 C 2.992651 5.403297 6.895938 10.063498 2.546875 15 C 1.296412 4.946098 6.476977 8.869557 2.534520 16 C 5.515015 4.082973 4.243960 12.912432 2.561572 17 C 5.450018 3.618415 4.524821 12.160281 2.551367 18 C 1.380677 6.099505 7.854559 6.862604 4.405372 19 C 6.840355 4.972980 4.703153 14.202086 3.854631 20 C 6.787286 4.587317 4.959227 13.510425 3.842506 21 C 6.102758 2.198893 1.322927 12.521109 3.526186 22 C 2.315838 6.493843 7.949707 7.761666 4.760348 23 C 7.360944 5.157719 5.021921 14.446147 4.320736 24 C 2.460718 6.876597 8.793724 5.387720 5.527520 25 C 6.533279 1.321987 1.355548 12.115371 4.072716 26 C 3.739939 8.074348 9.904353 4.831552 6.815871 27 C 2.842283 6.701496 8.799423 4.832192 5.590231 28 C 4.878189 8.967266 10.885905 3.509129 7.921984 29 C 4.226581 7.749208 9.887719 3.508719 6.891362 30 C 5.071182 8.820887 10.877365 2.595980 7.953432 31 C 6.475105 9.980664 12.062911 1.158064 9.283660 32 H 3.328745 4.933563 5.913536 10.941457 2.140781 33 H 3.036756 2.721232 4.204785 9.492225 2.159783 34 H 3.998572 3.302576 3.914425 11.070253 2.200621 35 H 2.752497 5.337576 7.093743 9.273289 2.810082 36 H 4.032740 5.492437 6.787031 11.026173 2.769339 37 H 3.215039 6.409250 7.848688 10.085223 3.494375 38 H 3.798844 2.054862 4.152321 9.743699 1.936768 39 H 5.212547 3.575180 4.906191 11.446196 2.725264 40 H 7.583434 5.777002 5.185584 15.052837 4.715122 41 H 7.523157 5.201527 5.603400 13.908894 4.717988 42 H 6.402572 3.226334 2.155260 13.076993 3.916685 43 H 3.358764 7.324499 8.677470 7.724788 5.770806 44 H 7.266229 2.101917 2.151048 12.364414 4.910836 45 H 4.092570 8.464777 10.136928 5.635981 7.100513 46 H 2.470133 5.936640 8.096374 5.651319 4.807448 47 H 5.842891 9.923963 11.780478 3.489069 8.902918 48 H 4.861856 7.898085 10.099418 3.487736 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521303 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167083 3.065026 1.393660 3.839907 4.494282 17 C 3.548895 3.660674 1.395495 3.583536 4.888896 18 C 3.671031 4.426063 5.880671 4.269966 2.216375 19 C 4.441250 4.372684 2.449622 4.853322 5.829663 20 C 4.723401 4.816131 2.436818 4.643012 6.145141 21 C 4.797942 2.527897 3.431186 6.002853 5.394391 22 C 3.914093 4.506856 6.162545 4.777028 2.434704 23 C 5.056937 5.074038 2.788912 5.161395 6.512909 24 C 4.940221 5.573966 7.020010 5.312585 3.585404 25 C 5.598248 3.473944 4.010391 6.516029 6.180354 26 C 6.159378 6.719135 8.317384 6.569568 4.720265 27 C 5.225674 5.826544 7.025382 5.365125 4.128029 28 C 7.354590 7.858934 9.422853 7.643911 5.971501 29 C 6.589080 7.108357 8.299667 6.632219 5.513669 30 C 7.537821 8.027508 9.414130 7.669843 6.301562 31 C 8.921741 9.365542 10.722730 8.981860 7.721682 32 H 1.094982 2.806173 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642764 34 H 2.721737 1.089870 2.897506 4.203614 3.034237 35 H 2.160695 4.172801 3.509393 1.090494 2.738306 36 H 2.170084 4.239827 2.690725 1.092343 3.443631 37 H 2.162210 4.697340 4.009987 1.092015 2.722318 38 H 3.227618 2.450269 2.685508 3.766776 3.750382 39 H 3.735668 3.917088 2.133652 3.578357 4.908652 40 H 5.159247 5.044453 3.426079 5.644753 6.480121 41 H 5.604436 5.735429 3.423563 5.339640 6.999263 42 H 4.942133 2.860751 3.752294 6.229767 5.529367 43 H 4.948823 5.364552 7.159264 5.825708 3.494256 44 H 6.457683 4.457044 4.797588 7.243218 7.037838 45 H 6.334161 6.888864 8.583801 6.863606 4.839091 46 H 4.581571 5.217820 6.174404 4.623680 3.728506 47 H 8.291675 8.766757 10.410581 8.612636 6.866393 48 H 7.060889 7.545683 8.551015 6.972860 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767558 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402599 4.184852 6.871077 4.129549 4.804620 22 C 6.652763 7.247260 1.368387 8.008429 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911408 7.745874 1.475047 9.258593 9.117028 25 C 4.534741 4.152848 7.385248 5.131158 4.785199 26 C 9.126265 9.106658 2.508024 10.487705 10.473744 27 C 8.100021 7.516492 2.484482 9.396014 8.888726 28 C 10.322349 10.101147 3.778898 11.675168 11.479558 29 C 9.423556 8.688064 3.763899 10.701176 10.047566 30 C 10.454797 9.913671 4.266649 11.771449 11.286286 31 C 11.808808 11.139382 5.704548 13.109992 12.500600 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123165 4.470964 3.661019 5.449162 5.722544 34 H 2.941940 4.209914 4.682391 4.229712 5.209677 35 H 4.550427 3.773946 4.072072 5.566395 4.932704 36 H 3.379808 2.959415 5.335498 4.154862 3.803479 37 H 4.573617 4.590058 4.289794 5.531356 5.540838 38 H 3.962458 2.850670 4.918416 5.012231 4.164728 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839270 2.167378 8.869556 3.400619 1.083205 42 H 3.336148 4.693460 7.096402 3.998020 5.204688 43 H 7.568390 8.282365 2.213758 8.915573 9.545275 44 H 5.408973 4.672090 8.125672 5.877823 5.187684 45 H 9.249601 9.498257 2.735426 10.614452 10.840275 46 H 7.331521 6.551548 2.673655 8.582548 7.912742 47 H 11.258271 11.134487 4.655109 12.620054 12.511602 48 H 9.762791 8.771998 4.633949 10.984689 10.096531 21 22 23 24 25 21 C 0.000000 22 C 6.838799 0.000000 23 C 4.756386 8.826557 0.000000 24 C 7.935971 2.536607 9.768552 0.000000 25 C 2.091640 7.702871 5.217580 8.163995 0.000000 26 C 9.019639 3.022337 11.072349 1.401398 9.329262 27 C 8.102224 3.766834 9.714425 1.400883 7.982251 28 C 10.096235 4.404154 12.175170 2.421992 10.203747 29 C 9.283216 4.948127 10.949266 2.422092 8.983937 30 C 10.214381 5.202875 12.118759 2.791740 10.045986 31 C 11.476852 6.616593 13.395764 4.229655 11.165113 32 H 4.769642 4.230353 4.839224 5.697246 5.924816 33 H 3.245563 3.817822 6.101949 4.694170 3.888759 34 H 2.642640 4.446223 5.187802 5.973804 4.134748 35 H 6.321466 4.870493 5.692968 4.864240 6.511041 36 H 5.984250 5.798386 4.301785 6.375711 6.461945 37 H 6.875027 4.677481 5.930378 5.330656 7.535832 38 H 3.770722 5.622563 5.056356 5.623915 3.250709 39 H 4.679911 7.217280 3.372181 7.354276 4.237054 40 H 4.581945 8.525228 2.163095 9.987341 5.830074 41 H 5.641205 9.388979 2.141594 9.781056 5.299108 42 H 1.081186 6.863236 4.882246 8.275334 3.152559 43 H 7.558668 1.079931 9.797255 2.941661 8.489007 44 H 3.136003 8.552044 5.751022 8.775859 1.080514 45 H 9.163850 2.726648 11.317425 2.162044 9.695358 46 H 7.457102 4.031384 8.803729 2.146765 7.220766 47 H 10.970502 5.067831 13.169757 3.406303 11.140341 48 H 9.612614 5.890393 11.101027 3.406751 9.088430 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722181 2.455584 2.455115 1.437916 32 H 6.805414 6.152853 8.075671 7.531880 8.391885 33 H 5.793957 4.974050 6.893704 6.218452 7.075091 34 H 7.004462 6.441806 8.237023 7.763152 8.570192 35 H 6.184707 4.663345 7.125251 5.846760 6.979259 36 H 7.651420 6.350109 8.709238 7.585754 8.679477 37 H 6.461352 5.534584 7.555038 6.775369 7.690670 38 H 6.962700 5.268631 7.825758 6.358744 7.562013 39 H 8.745067 6.945771 9.631626 8.025416 9.311105 40 H 11.158246 10.231461 12.394072 11.563459 12.578620 41 H 11.162329 9.422295 12.094416 10.502072 11.793529 42 H 9.289252 8.602872 10.445430 9.838528 10.693838 43 H 2.915830 4.304334 4.246504 5.302461 5.276730 44 H 9.947856 8.450131 10.721543 9.342900 10.443869 45 H 1.084491 3.404089 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400790 3.328657 0.000000 34 H 9.948925 2.561724 1.782501 0.000000 35 H 8.227838 3.061641 4.270745 4.700124 0.000000 36 H 9.964099 2.502123 4.748384 4.521422 1.777446 37 H 9.003269 2.487971 4.909417 4.831387 1.774742 38 H 8.742580 4.038741 2.568716 3.507328 3.451257 39 H 10.468099 4.301951 4.513870 4.670641 3.444755 40 H 13.943657 4.520844 6.127501 4.696109 6.452383 41 H 12.943707 5.786638 6.577090 6.217060 5.483998 42 H 12.002987 4.678381 3.636202 2.534514 6.707315 43 H 6.618759 5.166374 4.632639 5.208060 5.933094 44 H 11.474914 6.864968 4.778418 5.186551 7.124936 45 H 4.587305 6.825601 5.997874 7.008150 6.640117 46 H 4.600529 5.593202 4.470919 5.942173 3.822975 47 H 2.674482 8.950907 7.788115 9.076893 8.139965 48 H 2.673190 8.068386 6.704370 8.303143 6.075092 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801580 0.000000 39 H 3.097210 4.633684 2.389007 0.000000 40 H 4.973716 6.199898 5.988073 4.955817 0.000000 41 H 4.461149 6.230696 4.723860 2.501634 4.297755 42 H 6.204786 6.991359 4.582094 5.345873 4.213197 43 H 6.842570 5.654553 6.600923 8.272239 9.366266 44 H 7.148837 8.296942 3.767693 4.597777 6.605415 45 H 7.951043 6.661122 7.482468 9.248830 11.197185 46 H 5.534218 4.945380 4.347672 5.924010 9.469615 47 H 9.689443 8.460536 8.859889 10.691178 13.301838 48 H 7.841345 7.199098 6.451496 8.004091 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127457 0.000000 43 H 10.431395 7.514600 0.000000 44 H 5.501803 4.169017 9.341493 0.000000 45 H 11.600509 9.311746 2.266637 10.393259 0.000000 46 H 8.400489 8.025065 4.774357 7.657007 4.295509 47 H 13.147517 11.272912 4.702304 11.668648 2.461119 48 H 10.446426 10.258380 6.322361 9.332932 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5914264547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 3135. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3135. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2819 2632. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000774 -0.000003164 -0.000001969 2 9 0.000000554 -0.000002443 -0.000000078 3 9 -0.000000286 0.000001274 0.000000722 4 8 -0.000000318 0.000001417 0.000000653 5 7 -0.000000121 -0.000001318 0.000003012 6 7 0.000000109 -0.000000117 -0.000001534 7 7 -0.000000277 0.000000290 0.000003866 8 7 0.000000003 -0.000001279 0.000005328 9 7 -0.000000523 0.000002716 -0.000001221 10 6 0.000000066 0.000000032 0.000000211 11 6 0.000000192 -0.000000487 -0.000001541 12 6 0.000000353 -0.000001389 0.000001551 13 6 -0.000000008 0.000000404 0.000000432 14 6 -0.000000034 0.000001022 -0.000002731 15 6 0.000000388 -0.000001105 -0.000001689 16 6 0.000000112 -0.000000854 0.000000280 17 6 -0.000000518 0.000001885 0.000000592 18 6 0.000000329 -0.000001150 -0.000001802 19 6 0.000000060 -0.000000619 0.000000269 20 6 -0.000000534 0.000002254 0.000000855 21 6 0.000000159 -0.000001825 0.000004077 22 6 0.000000706 -0.000002730 -0.000001940 23 6 -0.000000238 0.000000992 0.000000591 24 6 0.000000211 -0.000000307 -0.000001606 25 6 -0.000000386 0.000000117 0.000005359 26 6 0.000000350 -0.000001134 -0.000002063 27 6 -0.000000232 0.000001332 -0.000001089 28 6 0.000000160 -0.000000396 -0.000001825 29 6 -0.000000469 0.000002117 -0.000001058 30 6 -0.000000249 0.000001252 -0.000001427 31 6 -0.000000221 0.000002165 -0.000001378 32 1 0.000000383 -0.000001426 -0.000001913 33 1 0.000000225 -0.000001427 0.000001669 34 1 0.000000430 -0.000002628 0.000001057 35 1 -0.000000280 0.000002000 -0.000002382 36 1 -0.000000165 0.000001488 -0.000002674 37 1 0.000000094 0.000000662 -0.000004004 38 1 -0.000000495 0.000001525 0.000001880 39 1 -0.000000662 0.000002916 0.000000872 40 1 0.000000342 -0.000001595 0.000000142 41 1 -0.000000804 0.000003477 0.000001079 42 1 0.000000457 -0.000003159 0.000003460 43 1 0.000000941 -0.000003743 -0.000002097 44 1 -0.000000583 0.000001018 0.000006257 45 1 0.000000669 -0.000002381 -0.000002510 46 1 -0.000000357 0.000001948 -0.000000790 47 1 0.000000370 -0.000000991 -0.000002284 48 1 -0.000000674 0.000003367 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000029 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -2.14D-11 DEPred=-2.97D-11 R= 7.20D-01 Trust test= 7.20D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.38693041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.30000 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02897 0.00000 0.00000 0.00001 0.00001 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05770 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00002 0.00002 1.96671 D14 -2.23903 0.00000 0.00000 0.00002 0.00002 -2.23901 D15 -0.16977 0.00000 0.00000 0.00002 0.00002 -0.16975 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00000 -0.00000 1.22383 D32 -3.00988 0.00000 0.00000 -0.00000 -0.00000 -3.00988 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18416 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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 0.000008 0.000004 NO Predicted change in Energy=-4.355741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549775 2.613156 2 9 0 -3.555808 -0.925776 1.739883 3 9 0 -6.938353 -0.987070 -1.492557 4 8 0 -0.783353 0.307712 -1.220969 5 7 0 -2.204886 2.004743 0.785058 6 7 0 1.569472 -1.036505 0.238547 7 7 0 -1.995508 2.742857 -0.324602 8 7 0 -3.831053 3.466083 0.764900 9 7 0 8.697604 0.778794 -1.731836 10 6 0 -1.506805 -0.179102 -0.116114 11 6 0 -0.867425 -1.537317 0.291546 12 6 0 -1.388672 0.834269 1.047754 13 6 0 -2.976217 -0.397397 -0.489825 14 6 0 -0.783727 -2.490947 -0.902946 15 6 0 0.499032 -1.348834 0.899828 16 6 0 -3.934697 -0.765128 0.452715 17 6 0 -3.419993 -0.236715 -1.803084 18 6 0 2.669532 -0.932282 1.066360 19 6 0 -5.270006 -0.969418 0.152025 20 6 0 -4.751632 -0.432638 -2.158581 21 6 0 -3.307933 2.438374 1.413202 22 6 0 2.416822 -1.173169 2.389460 23 6 0 -5.651478 -0.795730 -1.169780 24 6 0 3.974363 -0.574138 0.479067 25 6 0 -2.994496 3.608089 -0.292226 26 6 0 5.158471 -0.666100 1.222941 27 6 0 4.034979 -0.132617 -0.849036 28 6 0 6.375831 -0.316987 0.660364 29 6 0 5.247863 0.217506 -1.423045 30 6 0 6.421633 0.126966 -0.666852 31 6 0 7.682351 0.488006 -1.256635 32 1 0 -1.519061 -1.968852 1.058445 33 1 0 -0.344500 1.144787 1.133297 34 1 0 -1.720156 0.407367 1.994163 35 1 0 -0.125942 -2.073304 -1.665881 36 1 0 -1.773977 -2.651237 -1.335294 37 1 0 -0.383421 -3.454988 -0.582201 38 1 0 -1.027229 1.242325 -1.341112 39 1 0 -2.694798 0.040879 -2.558928 40 1 0 -5.980316 -1.250629 0.919218 41 1 0 -5.092956 -0.308922 -3.179132 42 1 0 -3.676124 1.985241 2.323185 43 1 0 3.096202 -1.142913 3.228375 44 1 0 -3.115923 4.364881 -1.053824 45 1 0 5.135628 -1.024033 2.246407 46 1 0 3.118267 -0.065532 -1.422779 47 1 0 7.289902 -0.391362 1.238470 48 1 0 5.291614 0.561352 -2.450347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741553 4.679107 0.000000 4 O 4.530786 4.239651 6.295574 0.000000 5 N 4.975749 3.365207 6.045179 2.987443 0.000000 6 N 2.561234 5.341794 8.682296 3.077807 4.877873 7 N 5.885708 4.489488 6.301444 2.864040 1.349073 8 N 7.045473 4.507191 5.880646 4.817412 2.186399 9 N 9.345099 12.849299 15.737175 9.506390 11.256199 10 C 3.802522 2.863679 5.661194 1.407507 2.463455 11 C 2.834359 3.114332 6.351533 2.387238 3.818187 12 C 3.569931 2.876330 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826758 14 C 3.953123 4.137480 6.363074 2.816670 5.008022 15 C 1.744472 4.162499 7.821066 2.981012 4.309388 16 C 5.225810 1.351358 3.585428 3.726013 3.282512 17 C 6.219882 3.611906 3.610861 2.754474 3.633057 18 C 2.534955 6.261672 9.942963 4.323410 5.697824 19 C 6.537325 2.337022 2.342722 4.862739 4.317560 20 C 7.374198 4.107457 2.352176 4.144209 4.592575 21 C 5.820733 3.389051 5.775557 4.225172 1.341384 22 C 1.715217 6.012941 10.130350 5.046715 5.833817 23 C 7.481093 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643087 11.097080 5.128708 6.702789 25 C 7.009253 5.000046 6.173353 4.079730 2.086802 26 C 4.698244 8.733459 12.402020 6.498175 7.845009 27 C 4.972983 8.059258 11.025345 4.852685 6.795181 28 C 6.073532 10.008668 13.503762 7.428565 8.890146 29 C 6.290370 9.424215 12.245803 6.035275 7.975801 30 C 6.755829 10.317460 13.431757 7.228523 8.947119 31 C 8.189494 11.716403 14.696819 8.467698 10.209136 32 H 2.789255 2.387614 6.069616 3.304503 4.041603 33 H 3.266070 3.868808 7.410724 2.536899 2.078901 34 H 3.218259 2.282880 6.428938 3.350314 2.061191 35 H 4.400732 4.967900 6.900644 2.509855 5.192262 36 H 4.818383 3.950804 5.428164 3.122465 5.134173 37 H 3.891539 4.674722 7.063037 3.837431 5.915724 38 H 5.159536 4.537279 6.319378 0.973350 2.547304 39 H 6.419172 4.489492 4.494617 2.348394 3.908839 40 H 6.954875 2.580167 2.608440 5.832431 4.986914 41 H 8.326441 5.190380 2.590350 4.773606 5.422988 42 H 5.678568 2.971319 5.834095 4.872705 2.128557 43 H 2.451321 6.819970 11.090707 6.078810 6.631672 44 H 7.964979 5.999112 6.591421 4.682888 3.127575 45 H 4.423837 8.706737 12.639709 6.987888 8.074167 46 H 4.905134 7.435437 10.098996 3.924625 6.123443 47 H 6.774301 10.870439 14.500229 8.468471 9.802954 48 H 7.116546 9.901841 12.364751 6.203300 8.291487 6 7 8 9 10 6 N 0.000000 7 N 5.225878 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614984 10.962687 13.054596 0.000000 10 C 3.213161 2.969873 4.411994 10.375842 0.000000 11 C 2.488391 4.469016 5.834482 10.047299 1.555552 12 C 3.592385 2.427822 3.601622 10.462417 1.547728 13 C 4.647825 3.293978 4.151092 11.798480 1.531824 14 C 2.992650 5.403296 6.895950 10.063493 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515015 4.082969 4.243978 12.912435 2.561572 17 C 5.450017 3.618414 4.524846 12.160283 2.551367 18 C 1.380677 6.099510 7.854559 6.862604 4.405373 19 C 6.840354 4.972977 4.703177 14.202088 3.854631 20 C 6.787284 4.587315 4.959257 13.510426 3.842506 21 C 6.102760 2.198893 1.322927 12.521118 3.526195 22 C 2.315838 6.493848 7.949705 7.761667 4.760349 23 C 7.360943 5.157717 5.021951 14.446148 4.320736 24 C 2.460718 6.876606 8.793726 5.387720 5.527522 25 C 6.533282 1.321987 1.355548 12.115386 4.072720 26 C 3.739939 8.074360 9.904357 4.831552 6.815874 27 C 2.842283 6.701504 8.799426 4.832192 5.590233 28 C 4.878188 8.967281 10.885910 3.509130 7.921987 29 C 4.226581 7.749219 9.887723 3.508719 6.891365 30 C 5.071182 8.820901 10.877371 2.595980 7.953435 31 C 6.475105 9.980681 12.062919 1.158064 9.283663 32 H 3.328745 4.933561 5.913543 10.941457 2.140781 33 H 3.036759 2.721236 4.204781 9.492238 2.159783 34 H 3.998576 3.302576 3.914424 11.070265 2.200621 35 H 2.752495 5.337576 7.093755 9.273283 2.810082 36 H 4.032740 5.492434 6.787045 11.026167 2.769338 37 H 3.215040 6.409248 7.848699 10.085216 3.494375 38 H 3.798848 2.054861 4.152327 9.743711 1.936768 39 H 5.212545 3.575179 4.906214 11.446197 2.725264 40 H 7.583433 5.776998 5.185606 15.052840 4.715123 41 H 7.523155 5.201526 5.603432 13.908894 4.717988 42 H 6.402573 3.226334 2.155260 13.076998 3.916696 43 H 3.358764 7.324505 8.677466 7.724789 5.770807 44 H 7.266232 2.101917 2.151048 12.364431 4.910839 45 H 4.092569 8.464789 10.136931 5.635981 7.100516 46 H 2.470134 5.936644 8.096376 5.651319 4.807449 47 H 5.842891 9.923980 11.780484 3.489070 8.902921 48 H 4.861856 7.898096 10.099423 3.487736 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839906 4.494282 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426067 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853320 5.829662 20 C 4.723399 4.816132 2.436818 4.643008 6.145140 21 C 4.797949 2.527898 3.431202 6.002863 5.394393 22 C 3.914093 4.506858 6.162546 4.777027 2.434704 23 C 5.056935 5.074038 2.788912 5.161392 6.512908 24 C 4.940221 5.573972 7.020011 5.312583 3.585404 25 C 5.598252 3.473945 4.010399 6.516035 6.180356 26 C 6.159377 6.719143 8.317386 6.569564 4.720264 27 C 5.225674 5.826549 7.025383 5.365124 4.128030 28 C 7.354589 7.858942 9.422855 7.643907 5.971500 29 C 6.589080 7.108364 8.299669 6.632217 5.513669 30 C 7.537820 8.027517 9.414132 7.669839 6.301562 31 C 8.921741 9.365552 10.722733 8.981855 7.721682 32 H 1.094982 2.806171 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642764 34 H 2.721737 1.089870 2.897504 4.203613 3.034239 35 H 2.160695 4.172802 3.509393 1.090494 2.738305 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227619 2.450271 2.685505 3.766776 3.750384 39 H 3.735666 3.917089 2.133652 3.578354 4.908650 40 H 5.159246 5.044453 3.426079 5.644751 6.480121 41 H 5.604434 5.735431 3.423563 5.339636 6.999261 42 H 4.942142 2.860752 3.752315 6.229779 5.529370 43 H 4.948824 5.364555 7.159265 5.825707 3.494257 44 H 6.457686 4.457045 4.797594 7.243223 7.037840 45 H 6.334160 6.888871 8.583802 6.863601 4.839090 46 H 4.581572 5.217823 6.174405 4.623680 3.728506 47 H 8.291674 8.766767 10.410583 8.612631 6.866393 48 H 7.060889 7.545689 8.551017 6.972858 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767557 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402616 4.184873 6.871077 4.129570 4.804644 22 C 6.652764 7.247260 1.368387 8.008430 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911410 7.745874 1.475047 9.258594 9.117027 25 C 4.534748 4.152861 7.385251 5.131167 4.785214 26 C 9.126267 9.106659 2.508024 10.487706 10.473744 27 C 8.100022 7.516492 2.484482 9.396015 8.888726 28 C 10.322351 10.101148 3.778898 11.675170 11.479558 29 C 9.423558 8.688065 3.763899 10.701178 10.047566 30 C 10.454800 9.913672 4.266649 11.771451 11.286286 31 C 11.808811 11.139383 5.704549 13.109994 12.500600 32 H 2.766072 3.847361 4.314957 3.986233 4.812351 33 H 4.123164 4.470966 3.661023 5.449162 5.722546 34 H 2.941937 4.209913 4.682397 4.229709 5.209676 35 H 4.550427 3.773944 4.072069 5.566394 4.932701 36 H 3.379807 2.959411 5.335496 4.154859 3.803473 37 H 4.573615 4.590054 4.289793 5.531352 5.540833 38 H 3.962455 2.850666 4.918422 5.012228 4.164725 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336173 4.693484 7.096401 3.998051 5.204717 43 H 7.568392 8.282365 2.213758 8.915574 9.545275 44 H 5.408978 4.672102 8.125675 5.877831 5.187698 45 H 9.249603 9.498257 2.735426 10.614454 10.840275 46 H 7.331522 6.551548 2.673655 8.582549 7.912741 47 H 11.258274 11.134488 4.655109 12.620056 12.511602 48 H 9.762793 8.771999 4.633949 10.984690 10.096531 21 22 23 24 25 21 C 0.000000 22 C 6.838797 0.000000 23 C 4.756410 8.826558 0.000000 24 C 7.935973 2.536607 9.768553 0.000000 25 C 2.091640 7.702872 5.217593 8.164001 0.000000 26 C 9.019642 3.022337 11.072349 1.401398 9.329270 27 C 8.102226 3.766834 9.714425 1.400883 7.982257 28 C 10.096240 4.404154 12.175171 2.421992 10.203758 29 C 9.283221 4.948127 10.949266 2.422092 8.983945 30 C 10.214386 5.202875 12.118759 2.791740 10.045997 31 C 11.476859 6.616593 13.395765 4.229655 11.165126 32 H 4.769649 4.230353 4.839222 5.697246 5.924819 33 H 3.245558 3.817823 6.101950 4.694177 3.888759 34 H 2.642639 4.446228 5.187800 5.973811 4.134747 35 H 6.321476 4.870491 5.692966 4.864237 6.511048 36 H 5.984262 5.798386 4.301781 6.375709 6.461951 37 H 6.875036 4.677481 5.930373 5.330654 7.535837 38 H 3.770728 5.622567 5.056353 5.623923 3.250714 39 H 4.679929 7.217279 3.372181 7.354276 4.237068 40 H 4.581964 8.525230 2.163095 9.987342 5.830082 41 H 5.641230 9.388978 2.141594 9.781055 5.299125 42 H 1.081186 6.863231 4.882278 8.275334 3.152559 43 H 7.558665 1.079931 9.797255 2.941661 8.489008 44 H 3.136003 8.552045 5.751034 8.775866 1.080514 45 H 9.163853 2.726648 11.317425 2.162043 9.695366 46 H 7.457103 4.031384 8.803728 2.146765 7.220770 47 H 10.970508 5.067831 13.169757 3.406303 11.140353 48 H 9.612619 5.890393 11.101027 3.406751 9.088439 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531880 8.391885 33 H 5.793965 4.974057 6.893715 6.218461 7.075101 34 H 7.004472 6.441812 8.237033 7.763160 8.570202 35 H 6.184701 4.663342 7.125245 5.846756 6.979254 36 H 7.651416 6.350107 8.709233 7.585751 8.679473 37 H 6.461347 5.534583 7.555032 6.775367 7.690665 38 H 6.962710 5.268638 7.825768 6.358753 7.562023 39 H 8.745066 6.945771 9.631626 8.025415 9.311106 40 H 11.158248 10.231462 12.394074 11.563460 12.578622 41 H 11.162328 9.422294 12.094415 10.502071 11.793528 42 H 9.289252 8.602873 10.445431 9.838530 10.693840 43 H 2.915831 4.304333 4.246504 5.302461 5.276730 44 H 9.947865 8.450137 10.721554 9.342909 10.443881 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400802 3.328655 0.000000 34 H 9.948936 2.561722 1.782501 0.000000 35 H 8.227832 3.061641 4.270747 4.700124 0.000000 36 H 9.964094 2.502123 4.748384 4.521420 1.777446 37 H 9.003263 2.487971 4.909417 4.831386 1.774742 38 H 8.742591 4.038741 2.568722 3.507330 3.451259 39 H 10.468099 4.301949 4.513872 4.670640 3.444753 40 H 13.943660 4.520843 6.127501 4.696106 6.452382 41 H 12.943707 5.786636 6.577093 6.217059 5.483995 42 H 12.002990 4.678391 3.636195 2.534513 6.707327 43 H 6.618759 5.166374 4.632640 5.208066 5.933092 44 H 11.474929 6.864970 4.778419 5.186551 7.124944 45 H 4.587305 6.825600 5.997883 7.008160 6.640112 46 H 4.600529 5.593202 4.470924 5.942177 3.822975 47 H 2.674482 8.950906 7.788126 9.076904 8.139959 48 H 2.673190 8.068386 6.704378 8.303151 6.075089 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801581 0.000000 39 H 3.097205 4.633681 2.389004 0.000000 40 H 4.973713 6.199894 5.988070 4.955817 0.000000 41 H 4.461143 6.230690 4.723857 2.501634 4.297755 42 H 6.204802 6.991370 4.582101 5.345894 4.213227 43 H 6.842570 5.654552 6.600928 8.272238 9.366269 44 H 7.148843 8.296947 3.767696 4.597791 6.605421 45 H 7.951038 6.661116 7.482477 9.248830 11.197186 46 H 5.534218 4.945382 4.347677 5.924009 9.469616 47 H 9.689438 8.460529 8.859900 10.691179 13.301840 48 H 7.841342 7.199096 6.451504 8.004091 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127487 0.000000 43 H 10.431395 7.514594 0.000000 44 H 5.501820 4.169017 9.341495 0.000000 45 H 11.600508 9.311745 2.266639 10.393268 0.000000 46 H 8.400488 8.025066 4.774356 7.657011 4.295509 47 H 13.147516 11.272914 4.702305 11.668661 2.461120 48 H 10.446425 10.258382 6.322360 9.332942 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906005208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3210 2913. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1451 406. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000813 -0.000003172 -0.000002023 2 9 0.000000518 -0.000002405 -0.000000103 3 9 -0.000000344 0.000001289 0.000000715 4 8 -0.000000363 0.000001425 0.000000729 5 7 0.000000097 -0.000001114 0.000003076 6 7 0.000000147 -0.000000271 -0.000001563 7 7 -0.000000299 0.000000306 0.000004177 8 7 -0.000000242 -0.000001278 0.000005335 9 7 -0.000000575 0.000002759 -0.000001189 10 6 -0.000000110 0.000000022 0.000000279 11 6 0.000000230 -0.000000388 -0.000001555 12 6 0.000000225 -0.000001377 0.000001510 13 6 -0.000000129 0.000000334 0.000000382 14 6 -0.000000033 0.000001035 -0.000002712 15 6 0.000000299 -0.000001081 -0.000001633 16 6 0.000000203 -0.000000872 0.000000144 17 6 -0.000000406 0.000001921 0.000000798 18 6 0.000000398 -0.000001078 -0.000001727 19 6 0.000000148 -0.000000601 0.000000343 20 6 -0.000000547 0.000002259 0.000000803 21 6 0.000000282 -0.000002064 0.000003932 22 6 0.000000703 -0.000002779 -0.000001995 23 6 -0.000000252 0.000000983 0.000000593 24 6 0.000000155 -0.000000309 -0.000001642 25 6 -0.000000199 0.000000048 0.000005160 26 6 0.000000321 -0.000001125 -0.000002090 27 6 -0.000000202 0.000001292 -0.000001071 28 6 0.000000187 -0.000000355 -0.000001944 29 6 -0.000000424 0.000002109 -0.000001033 30 6 -0.000000252 0.000001264 -0.000001374 31 6 -0.000000228 0.000002093 -0.000001370 32 1 0.000000427 -0.000001434 -0.000001896 33 1 0.000000180 -0.000001428 0.000001592 34 1 0.000000503 -0.000002590 0.000001027 35 1 -0.000000280 0.000001995 -0.000002403 36 1 -0.000000148 0.000001474 -0.000002672 37 1 0.000000104 0.000000649 -0.000004023 38 1 -0.000000418 0.000001530 0.000001888 39 1 -0.000000696 0.000002898 0.000000854 40 1 0.000000319 -0.000001596 0.000000143 41 1 -0.000000814 0.000003487 0.000001052 42 1 0.000000425 -0.000003159 0.000003481 43 1 0.000000922 -0.000003725 -0.000002088 44 1 -0.000000641 0.000001057 0.000006247 45 1 0.000000673 -0.000002371 -0.000002474 46 1 -0.000000367 0.000001949 -0.000000803 47 1 0.000000368 -0.000000972 -0.000002272 48 1 -0.000000676 0.000003372 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000047 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.05D-11 DEPred=-4.36D-12 R=-2.40D+00 Trust test=-2.40D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.78414901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02898 -0.00000 0.00000 -0.00002 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00002 -0.00002 -1.01978 D11 1.05770 -0.00000 0.00000 -0.00002 -0.00002 1.05769 D12 3.12697 0.00000 0.00000 -0.00002 -0.00002 3.12695 D13 1.96671 -0.00000 0.00000 -0.00004 -0.00004 1.96667 D14 -2.23901 -0.00000 0.00000 -0.00004 -0.00004 -2.23905 D15 -0.16975 -0.00000 0.00000 -0.00004 -0.00004 -0.16979 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00002 0.00002 -3.01909 D19 0.12975 0.00000 0.00000 0.00002 0.00002 0.12977 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20720 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18416 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19218 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000015 0.000004 NO Predicted change in Energy=-1.343723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758486 -1.549773 2.613161 2 9 0 -3.555808 -0.925785 1.739883 3 9 0 -6.938349 -0.987054 -1.492563 4 8 0 -0.783348 0.307718 -1.220957 5 7 0 -2.204890 2.004743 0.785066 6 7 0 1.569474 -1.036506 0.238550 7 7 0 -1.995496 2.742867 -0.324584 8 7 0 -3.831083 3.466053 0.764872 9 7 0 8.697603 0.778790 -1.731848 10 6 0 -1.506803 -0.179099 -0.116105 11 6 0 -0.867423 -1.537315 0.291554 12 6 0 -1.388675 0.834270 1.047765 13 6 0 -2.976214 -0.397394 -0.489821 14 6 0 -0.783727 -2.490944 -0.902939 15 6 0 0.499035 -1.348832 0.899833 16 6 0 -3.934695 -0.765130 0.452714 17 6 0 -3.419987 -0.236701 -1.803080 18 6 0 2.669536 -0.932283 1.066361 19 6 0 -5.270004 -0.969417 0.152022 20 6 0 -4.751626 -0.432619 -2.158579 21 6 0 -3.307962 2.438350 1.413182 22 6 0 2.416828 -1.173170 2.389462 23 6 0 -5.651474 -0.795718 -1.169783 24 6 0 3.974366 -0.574141 0.479065 25 6 0 -2.994499 3.608080 -0.292231 26 6 0 5.158474 -0.666093 1.222940 27 6 0 4.034980 -0.132630 -0.849041 28 6 0 6.375833 -0.316982 0.660360 29 6 0 5.247863 0.217493 -1.423053 30 6 0 6.421634 0.126962 -0.666860 31 6 0 7.682350 0.488003 -1.256645 32 1 0 -1.519058 -1.968850 1.058453 33 1 0 -0.344504 1.144791 1.133313 34 1 0 -1.720162 0.407366 1.994172 35 1 0 -0.125943 -2.073300 -1.665876 36 1 0 -1.773978 -2.651234 -1.335286 37 1 0 -0.383421 -3.454985 -0.582196 38 1 0 -1.027217 1.242333 -1.341095 39 1 0 -2.694792 0.040898 -2.558921 40 1 0 -5.980316 -1.250631 0.919211 41 1 0 -5.092948 -0.308895 -3.179131 42 1 0 -3.676170 1.985205 2.323152 43 1 0 3.096209 -1.142913 3.228376 44 1 0 -3.115920 4.364876 -1.053827 45 1 0 5.135632 -1.024018 2.246409 46 1 0 3.118268 -0.065552 -1.422785 47 1 0 7.289905 -0.391348 1.238466 48 1 0 5.291614 0.561331 -2.450358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445797 0.000000 3 F 8.741561 4.679107 0.000000 4 O 4.530781 4.239651 6.295574 0.000000 5 N 4.975752 3.365212 6.045170 2.987441 0.000000 6 N 2.561234 5.341796 8.682296 3.077803 4.877879 7 N 5.885705 4.489500 6.301451 2.864042 1.349073 8 N 7.045483 4.507179 5.880585 4.817395 2.186399 9 N 9.345100 12.849303 15.737168 9.506384 11.256206 10 C 3.802522 2.863678 5.661194 1.407507 2.463453 11 C 2.834359 3.114329 6.351536 2.387237 3.818186 12 C 3.569934 2.876332 6.369409 2.406403 1.450939 13 C 4.990436 2.363621 4.129372 2.416693 2.826754 14 C 3.953123 4.137471 6.363075 2.816672 5.008020 15 C 1.744472 4.162500 7.821069 2.981009 4.309391 16 C 5.225815 1.351358 3.585428 3.726012 3.282511 17 C 6.219886 3.611906 3.610862 2.754474 3.633047 18 C 2.534955 6.261676 9.942965 4.323405 5.697831 19 C 6.537332 2.337022 2.342722 4.862739 4.317557 20 C 7.374203 4.107456 2.352177 4.144209 4.592565 21 C 5.820745 3.389036 5.775505 4.225158 1.341385 22 C 1.715217 6.012947 10.130355 5.046709 5.833823 23 C 7.481100 3.588159 1.340464 4.991878 4.852109 24 C 3.980968 7.643091 11.097079 5.128702 6.702796 25 C 7.009255 5.000049 6.173330 4.079720 2.086802 26 C 4.698244 8.733464 12.402020 6.498168 7.845013 27 C 4.972983 8.059262 11.025340 4.852681 6.795193 28 C 6.073532 10.008672 13.503760 7.428558 8.890150 29 C 6.290370 9.424218 12.245797 6.035270 7.975812 30 C 6.755829 10.317463 13.431752 7.228517 8.947126 31 C 8.189495 11.716407 14.696813 8.467693 10.209143 32 H 2.789256 2.387610 6.069623 3.304503 4.041602 33 H 3.266070 3.868810 7.410721 2.536899 2.078901 34 H 3.218267 2.282882 6.428935 3.350314 2.061191 35 H 4.400733 4.967893 6.900641 2.509857 5.192261 36 H 4.818383 3.950792 5.428164 3.122469 5.134170 37 H 3.891540 4.674713 7.063041 3.837432 5.915723 38 H 5.159528 4.537282 6.319382 0.973350 2.547301 39 H 6.419174 4.489492 4.494617 2.348395 3.908828 40 H 6.954883 2.580167 2.608440 5.832431 4.986913 41 H 8.326446 5.190380 2.590350 4.773606 5.422975 42 H 5.678587 2.971288 5.834022 4.872688 2.128557 43 H 2.451321 6.819977 11.090713 6.078803 6.631678 44 H 7.964979 5.999117 6.591404 4.682879 3.127576 45 H 4.423837 8.706742 12.639712 6.987880 8.074167 46 H 4.905134 7.435440 10.098990 3.924624 6.123458 47 H 6.774302 10.870443 14.500227 8.468462 9.802956 48 H 7.116546 9.901844 12.364743 6.203298 8.291500 6 7 8 9 10 6 N 0.000000 7 N 5.225878 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962679 13.054615 0.000000 10 C 3.213162 2.969878 4.411977 10.375841 0.000000 11 C 2.488390 4.469020 5.834468 10.047299 1.555552 12 C 3.592392 2.427822 3.601621 10.462425 1.547729 13 C 4.647824 3.293987 4.151058 11.798476 1.531824 14 C 2.992648 5.403301 6.895926 10.063492 2.546875 15 C 1.296411 4.946098 6.476980 8.869557 2.534520 16 C 5.515016 4.082981 4.243948 12.912434 2.561572 17 C 5.450015 3.618419 4.524795 12.160275 2.551367 18 C 1.380677 6.099506 7.854573 6.862604 4.405374 19 C 6.840355 4.972988 4.703134 14.202086 3.854631 20 C 6.787284 4.587320 4.959195 13.510417 3.842506 21 C 6.102768 2.198893 1.322927 12.521140 3.526178 22 C 2.315838 6.493843 7.949722 7.761667 4.760349 23 C 7.360943 5.157725 5.021893 14.446142 4.320736 24 C 2.460718 6.876601 8.793742 5.387720 5.527522 25 C 6.533282 1.321987 1.355548 12.115388 4.072713 26 C 3.739939 8.074350 9.904373 4.831552 6.815873 27 C 2.842282 6.701506 8.799443 4.832192 5.590234 28 C 4.878189 8.967270 10.885928 3.509130 7.921986 29 C 4.226581 7.749219 9.887742 3.508719 6.891365 30 C 5.071181 8.820895 10.877390 2.595980 7.953434 31 C 6.475105 9.980674 12.062938 1.158064 9.283663 32 H 3.328744 4.933565 5.913529 10.941457 2.140781 33 H 3.036770 2.721229 4.204789 9.492249 2.159784 34 H 3.998586 3.302576 3.914426 11.070276 2.200621 35 H 2.752494 5.337580 7.093732 9.273281 2.810082 36 H 4.032738 5.492442 6.787013 11.026165 2.769338 37 H 3.215037 6.409253 7.848678 10.085214 3.494375 38 H 3.798841 2.054863 4.152312 9.743700 1.936768 39 H 5.212544 3.575180 4.906164 11.446187 2.725264 40 H 7.583435 5.777011 5.185570 15.052839 4.715122 41 H 7.523154 5.201529 5.603365 13.908882 4.717988 42 H 6.402584 3.226334 2.155260 13.077030 3.916675 43 H 3.358764 7.324498 8.677488 7.724790 5.770807 44 H 7.266229 2.101917 2.151048 12.364426 4.910834 45 H 4.092571 8.464775 10.136947 5.635981 7.100515 46 H 2.470132 5.936653 8.096393 5.651319 4.807452 47 H 5.842892 9.923966 11.780501 3.489069 8.902920 48 H 4.861855 7.898100 10.099442 3.487737 7.226025 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902340 3.059513 0.000000 15 C 1.507560 2.889856 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839900 4.494284 17 C 3.548897 3.660672 1.395495 3.583536 4.888896 18 C 3.671031 4.426074 5.880672 4.269964 2.216375 19 C 4.441250 4.372683 2.449622 4.853316 5.829665 20 C 4.723403 4.816128 2.436818 4.643011 6.145142 21 C 4.797936 2.527897 3.431169 6.002843 5.394396 22 C 3.914093 4.506863 6.162548 4.777027 2.434704 23 C 5.056938 5.074035 2.788912 5.161392 6.512911 24 C 4.940221 5.573980 7.020010 5.312581 3.585404 25 C 5.598245 3.473944 4.010386 6.516025 6.180355 26 C 6.159378 6.719147 8.317385 6.569566 4.720265 27 C 5.225673 5.826561 7.025381 5.365118 4.128029 28 C 7.354590 7.858947 9.422853 7.643907 5.971501 29 C 6.589078 7.108375 8.299666 6.632211 5.513669 30 C 7.537819 8.027525 9.414129 7.669836 6.301561 31 C 8.921740 9.365560 10.722730 8.981853 7.721682 32 H 1.094982 2.806170 2.643847 2.158786 2.117140 33 H 2.859317 1.092719 3.455256 4.190203 2.642769 34 H 2.721738 1.089870 2.897503 4.203614 3.034246 35 H 2.160695 4.172805 3.509389 1.090494 2.738305 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697341 4.009984 1.092015 2.722318 38 H 3.227618 2.450269 2.685509 3.766779 3.750379 39 H 3.735671 3.917086 2.133652 3.578361 4.908651 40 H 5.159246 5.044453 3.426079 5.644745 6.480124 41 H 5.604439 5.735426 3.423563 5.339642 6.999264 42 H 4.942125 2.860751 3.752270 6.229751 5.529374 43 H 4.948823 5.364560 7.159267 5.825706 3.494256 44 H 6.457681 4.457044 4.797586 7.243214 7.037837 45 H 6.334161 6.888873 8.583802 6.863605 4.839091 46 H 4.581569 5.217838 6.174403 4.623671 3.728505 47 H 8.291675 8.766770 10.410581 8.612633 6.866394 48 H 7.060887 7.545702 8.551013 6.972851 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767556 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402584 4.184828 6.871094 4.129529 4.804592 22 C 6.652769 7.247261 1.368387 8.008436 8.521726 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911411 7.745870 1.475047 9.258595 9.117024 25 C 4.534741 4.152836 7.385253 5.131156 4.785186 26 C 9.126269 9.106655 2.508024 10.487708 10.473741 27 C 8.100022 7.516486 2.484482 9.396014 8.888719 28 C 10.322352 10.101142 3.778898 11.675171 11.479553 29 C 9.423557 8.688057 3.763899 10.701175 10.047558 30 C 10.454800 9.913665 4.266649 11.771449 11.286279 31 C 11.808810 11.139375 5.704549 13.109992 12.500592 32 H 2.766074 3.847368 4.314957 3.986236 4.812359 33 H 4.123164 4.470964 3.661032 5.449161 5.722543 34 H 2.941938 4.209911 4.682408 4.229708 5.209673 35 H 4.550420 3.773943 4.072068 5.566388 4.932700 36 H 3.379798 2.959417 5.335495 4.154852 3.803479 37 H 4.573610 4.590059 4.289791 5.531349 5.540839 38 H 3.962460 2.850670 4.918412 5.012232 4.164729 39 H 3.355144 1.083635 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656959 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336122 4.693430 7.096425 3.997987 5.204651 43 H 7.568397 8.282365 2.213758 8.915581 9.545277 44 H 5.408976 4.672081 8.125674 5.877825 5.187675 45 H 9.249606 9.498255 2.735427 10.614458 10.840274 46 H 7.331521 6.551542 2.673655 8.582547 7.912734 47 H 11.258275 11.134482 4.655109 12.620057 12.511598 48 H 9.762792 8.771990 4.633949 10.984687 10.096521 21 22 23 24 25 21 C 0.000000 22 C 6.838817 0.000000 23 C 4.756359 8.826562 0.000000 24 C 7.935992 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217572 8.164004 0.000000 26 C 9.019662 3.022337 11.072349 1.401398 9.329270 27 C 8.102246 3.766835 9.714421 1.400883 7.982264 28 C 10.096261 4.404154 12.175169 2.421992 10.203758 29 C 9.283242 4.948128 10.949260 2.422092 8.983951 30 C 10.214408 5.202876 12.118755 2.791740 10.045999 31 C 11.476881 6.616594 13.395759 4.229656 11.165129 32 H 4.769635 4.230354 4.839229 5.697246 5.924814 33 H 3.245567 3.817827 6.101947 4.694188 3.888759 34 H 2.642641 4.446238 5.187797 5.973823 4.134748 35 H 6.321458 4.870491 5.692962 4.864236 6.511037 36 H 5.984233 5.798385 4.301780 6.375707 6.461939 37 H 6.875018 4.677480 5.930375 5.330651 7.535828 38 H 3.770715 5.622557 5.056358 5.623913 3.250704 39 H 4.679888 7.217278 3.372181 7.354271 4.237039 40 H 4.581928 8.525237 2.163095 9.987345 5.830075 41 H 5.641176 9.388979 2.141594 9.781050 5.299092 42 H 1.081186 6.863261 4.882208 8.275362 3.152559 43 H 7.558689 1.079931 9.797260 2.941662 8.489013 44 H 3.136003 8.552045 5.751018 8.775864 1.080514 45 H 9.163872 2.726648 11.317427 2.162044 9.695363 46 H 7.457122 4.031384 8.803723 2.146765 7.220780 47 H 10.970529 5.067831 13.169756 3.406303 11.140351 48 H 9.612640 5.890394 11.101019 3.406752 9.088447 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805415 6.152852 8.075671 7.531879 8.391885 33 H 5.793971 4.974074 6.893721 6.218477 7.075113 34 H 7.004481 6.441827 8.237043 7.763173 8.570214 35 H 6.184703 4.663337 7.125246 5.846751 6.979252 36 H 7.651417 6.350102 8.709234 7.585746 8.679471 37 H 6.461348 5.534575 7.555033 6.775359 7.690662 38 H 6.962696 5.268632 7.825755 6.358746 7.562012 39 H 8.745061 6.945764 9.631619 8.025406 9.311097 40 H 11.158252 10.231462 12.394076 11.563460 12.578623 41 H 11.162324 9.422286 12.094408 10.502061 11.793519 42 H 9.289283 8.602899 10.445464 9.838558 10.693871 43 H 2.915831 4.304335 4.246505 5.302463 5.276732 44 H 9.947859 8.450140 10.721548 9.342910 10.443878 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400813 3.328654 0.000000 34 H 9.948948 2.561721 1.782501 0.000000 35 H 8.227830 3.061641 4.270753 4.700127 0.000000 36 H 9.964092 2.502123 4.748386 4.521418 1.777446 37 H 9.003260 2.487971 4.909421 4.831388 1.774742 38 H 8.742580 4.038741 2.568716 3.507328 3.451261 39 H 10.468090 4.301957 4.513870 4.670638 3.444756 40 H 13.943660 4.520846 6.127501 4.696105 6.452375 41 H 12.943695 5.786645 6.577088 6.217055 5.483995 42 H 12.003023 4.678369 3.636209 2.534515 6.707303 43 H 6.618761 5.166375 4.632643 5.208076 5.933092 44 H 11.474925 6.864967 4.778417 5.186551 7.124933 45 H 4.587305 6.825603 5.997884 7.008167 6.640116 46 H 4.600529 5.593200 4.470946 5.942193 3.822964 47 H 2.674482 8.950908 7.788130 9.076913 8.139961 48 H 2.673191 8.068384 6.704397 8.303165 6.075082 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964536 4.801582 0.000000 39 H 3.097218 4.633689 2.389006 0.000000 40 H 4.973704 6.199890 5.988075 4.955817 0.000000 41 H 4.461153 6.230699 4.723860 2.501634 4.297755 42 H 6.204761 6.991345 4.582086 5.345846 4.213166 43 H 6.842569 5.654551 6.600917 8.272237 9.366277 44 H 7.148833 8.296939 3.767688 4.597764 6.605419 45 H 7.951043 6.661122 7.482462 9.248826 11.197192 46 H 5.534210 4.945369 4.347676 5.924002 9.469614 47 H 9.689440 8.460532 8.859885 10.691171 13.301844 48 H 7.841335 7.199086 6.451500 8.004081 11.903512 41 42 43 44 45 41 H 0.000000 42 H 6.127419 0.000000 43 H 10.431396 7.514630 0.000000 44 H 5.501790 4.169017 9.341496 0.000000 45 H 11.600506 9.311776 2.266637 10.393259 0.000000 46 H 8.400479 8.025088 4.774358 7.657018 4.295509 47 H 13.147510 11.272947 4.702305 11.668652 2.461119 48 H 10.446412 10.258409 6.322363 9.332945 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894092 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5914860199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3350 2823. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000697 -0.000003112 -0.000001962 2 9 0.000000503 -0.000002413 -0.000000046 3 9 -0.000000244 0.000001267 0.000000729 4 8 -0.000000310 0.000001355 0.000000665 5 7 0.000000001 -0.000001275 0.000003105 6 7 0.000000279 -0.000000136 -0.000001509 7 7 -0.000000368 0.000000081 0.000003430 8 7 0.000000324 -0.000001197 0.000005337 9 7 -0.000000401 0.000002747 -0.000001276 10 6 0.000000248 -0.000000045 0.000000259 11 6 0.000000133 -0.000000464 -0.000001559 12 6 0.000000297 -0.000001464 0.000001488 13 6 -0.000000086 0.000000412 0.000000421 14 6 -0.000000068 0.000000956 -0.000002777 15 6 0.000000281 -0.000001103 -0.000001670 16 6 0.000000073 -0.000000919 0.000000358 17 6 -0.000000621 0.000001959 0.000000503 18 6 0.000000313 -0.000001102 -0.000001736 19 6 0.000000031 -0.000000582 0.000000182 20 6 -0.000000537 0.000002227 0.000000890 21 6 -0.000000015 -0.000001703 0.000004086 22 6 0.000000807 -0.000002757 -0.000002019 23 6 -0.000000219 0.000000992 0.000000594 24 6 0.000000115 -0.000000322 -0.000001625 25 6 -0.000000564 0.000000172 0.000005653 26 6 0.000000356 -0.000001122 -0.000002075 27 6 -0.000000223 0.000001338 -0.000001118 28 6 0.000000225 -0.000000314 -0.000002009 29 6 -0.000000313 0.000002097 -0.000000901 30 6 -0.000000048 0.000001313 -0.000001512 31 6 -0.000000678 0.000002037 -0.000001164 32 1 0.000000418 -0.000001416 -0.000001907 33 1 0.000000229 -0.000001404 0.000001617 34 1 0.000000432 -0.000002628 0.000001075 35 1 -0.000000268 0.000002031 -0.000002389 36 1 -0.000000158 0.000001471 -0.000002674 37 1 0.000000105 0.000000679 -0.000004008 38 1 -0.000000508 0.000001580 0.000001899 39 1 -0.000000615 0.000002889 0.000000878 40 1 0.000000368 -0.000001591 0.000000158 41 1 -0.000000795 0.000003456 0.000001082 42 1 0.000000482 -0.000003133 0.000003538 43 1 0.000000943 -0.000003733 -0.000002127 44 1 -0.000000557 0.000000963 0.000006270 45 1 0.000000657 -0.000002412 -0.000002494 46 1 -0.000000363 0.000001964 -0.000000775 47 1 0.000000340 -0.000001016 -0.000002300 48 1 -0.000000697 0.000003380 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000608 RMS 0.000000107 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -3.55D-11 DEPred=-1.34D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.22153204D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27668 0.72332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29658 0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00001 -0.00000 -0.00001 -2.90086 D6 -0.82199 -0.00000 -0.00001 -0.00000 -0.00001 -0.82200 D7 1.30000 0.00000 -0.00000 -0.00000 -0.00001 1.29999 D8 3.02897 0.00000 0.00001 -0.00000 0.00001 3.02898 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 0.00001 0.00000 0.00001 -1.01976 D11 1.05769 0.00000 0.00001 0.00000 0.00001 1.05770 D12 3.12695 0.00000 0.00001 0.00000 0.00001 3.12696 D13 1.96667 0.00000 0.00003 -0.00000 0.00003 1.96670 D14 -2.23905 0.00000 0.00003 -0.00000 0.00003 -2.23902 D15 -0.16979 0.00000 0.00003 -0.00000 0.00003 -0.16976 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01909 -0.00000 -0.00001 0.00000 -0.00001 -3.01910 D19 0.12977 -0.00000 -0.00001 0.00000 -0.00001 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00050 0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20720 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16422 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91595 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00001 0.00000 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00001 -0.00000 0.00001 -2.95749 D90 0.18416 0.00000 0.00001 0.00000 0.00001 0.18416 D91 0.19218 0.00000 0.00001 -0.00000 0.00001 0.19219 D92 -2.94935 0.00000 0.00001 0.00000 0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.287317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549776 2.613157 2 9 0 -3.555808 -0.925776 1.739884 3 9 0 -6.938353 -0.987062 -1.492557 4 8 0 -0.783351 0.307713 -1.220967 5 7 0 -2.204886 2.004742 0.785060 6 7 0 1.569473 -1.036507 0.238548 7 7 0 -1.995504 2.742859 -0.324599 8 7 0 -3.831061 3.466073 0.764892 9 7 0 8.697603 0.778797 -1.731838 10 6 0 -1.506804 -0.179102 -0.116112 11 6 0 -0.867424 -1.537318 0.291548 12 6 0 -1.388672 0.834268 1.047756 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783727 -2.490947 -0.902945 15 6 0 0.499033 -1.348835 0.899829 16 6 0 -3.934696 -0.765127 0.452715 17 6 0 -3.419991 -0.236712 -1.803083 18 6 0 2.669533 -0.932283 1.066360 19 6 0 -5.270006 -0.969415 0.152026 20 6 0 -4.751631 -0.432632 -2.158579 21 6 0 -3.307939 2.438367 1.413196 22 6 0 2.416823 -1.173171 2.389460 23 6 0 -5.651478 -0.795725 -1.169780 24 6 0 3.974364 -0.574139 0.479067 25 6 0 -2.994497 3.608085 -0.292229 26 6 0 5.158471 -0.666098 1.222941 27 6 0 4.034979 -0.132621 -0.849037 28 6 0 6.375831 -0.316985 0.660364 29 6 0 5.247863 0.217503 -1.423046 30 6 0 6.421633 0.126966 -0.666853 31 6 0 7.682350 0.488008 -1.256637 32 1 0 -1.519061 -1.968852 1.058447 33 1 0 -0.344500 1.144788 1.133300 34 1 0 -1.720156 0.407366 1.994165 35 1 0 -0.125942 -2.073304 -1.665880 36 1 0 -1.773977 -2.651236 -1.335293 37 1 0 -0.383422 -3.454988 -0.582200 38 1 0 -1.027225 1.242326 -1.341108 39 1 0 -2.694797 0.040883 -2.558927 40 1 0 -5.980316 -1.250626 0.919218 41 1 0 -5.092955 -0.308914 -3.179131 42 1 0 -3.676135 1.985230 2.323176 43 1 0 3.096203 -1.142914 3.228375 44 1 0 -3.115923 4.364877 -1.053827 45 1 0 5.135629 -1.024029 2.246408 46 1 0 3.118267 -0.065539 -1.422781 47 1 0 7.289902 -0.391356 1.238470 48 1 0 5.291614 0.561347 -2.450349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530785 4.239651 6.295574 0.000000 5 N 4.975749 3.365207 6.045175 2.987443 0.000000 6 N 2.561234 5.341795 8.682296 3.077806 4.877874 7 N 5.885708 4.489489 6.301444 2.864041 1.349073 8 N 7.045475 4.507185 5.880625 4.817407 2.186399 9 N 9.345099 12.849299 15.737174 9.506388 11.256197 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351534 2.387238 3.818186 12 C 3.569932 2.876330 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953123 4.137479 6.363076 2.816671 5.008021 15 C 1.744472 4.162499 7.821067 2.981012 4.309388 16 C 5.225811 1.351358 3.585428 3.726013 3.282510 17 C 6.219883 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261672 9.942964 4.323409 5.697825 19 C 6.537327 2.337022 2.342722 4.862739 4.317558 20 C 7.374199 4.107457 2.352176 4.144209 4.592572 21 C 5.820736 3.389044 5.775540 4.225168 1.341384 22 C 1.715217 6.012942 10.130351 5.046713 5.833818 23 C 7.481094 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643087 11.097080 5.128706 6.702790 25 C 7.009253 5.000044 6.173343 4.079727 2.086802 26 C 4.698244 8.733459 12.402020 6.498173 7.845008 27 C 4.972982 8.059259 11.025344 4.852683 6.795183 28 C 6.073532 10.008668 13.503761 7.428563 8.890145 29 C 6.290370 9.424215 12.245802 6.035273 7.975802 30 C 6.755829 10.317460 13.431756 7.228521 8.947118 31 C 8.189495 11.716403 14.696817 8.467696 10.209135 32 H 2.789255 2.387614 6.069618 3.304503 4.041602 33 H 3.266070 3.868808 7.410723 2.536899 2.078901 34 H 3.218260 2.282881 6.428938 3.350314 2.061191 35 H 4.400732 4.967900 6.900646 2.509855 5.192261 36 H 4.818383 3.950803 5.428166 3.122465 5.134171 37 H 3.891540 4.674721 7.063040 3.837432 5.915724 38 H 5.159534 4.537280 6.319379 0.973350 2.547303 39 H 6.419172 4.489492 4.494617 2.348395 3.908837 40 H 6.954877 2.580167 2.608440 5.832431 4.986912 41 H 8.326442 5.190380 2.590350 4.773606 5.422984 42 H 5.678572 2.971307 5.834073 4.872700 2.128557 43 H 2.451321 6.819971 11.090708 6.078808 6.631672 44 H 7.964979 5.999111 6.591412 4.682885 3.127576 45 H 4.423837 8.706738 12.639709 6.987886 8.074166 46 H 4.905134 7.435438 10.098995 3.924624 6.123446 47 H 6.774302 10.870439 14.500228 8.468468 9.802952 48 H 7.116546 9.901841 12.364749 6.203299 8.291488 6 7 8 9 10 6 N 0.000000 7 N 5.225878 0.000000 8 N 7.050960 2.253730 0.000000 9 N 7.614984 10.962683 13.054599 0.000000 10 C 3.213161 2.969874 4.411988 10.375840 0.000000 11 C 2.488391 4.469017 5.834477 10.047299 1.555552 12 C 3.592386 2.427822 3.601621 10.462416 1.547728 13 C 4.647825 3.293979 4.151081 11.798478 1.531824 14 C 2.992650 5.403297 6.895942 10.063494 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515015 4.082970 4.243967 12.912434 2.561572 17 C 5.450017 3.618414 4.524830 12.160281 2.551367 18 C 1.380677 6.099509 7.854562 6.862604 4.405373 19 C 6.840355 4.972978 4.703161 14.202087 3.854631 20 C 6.787285 4.587315 4.959238 13.510424 3.842506 21 C 6.102761 2.198893 1.322927 12.521120 3.526190 22 C 2.315838 6.493846 7.949709 7.761667 4.760349 23 C 7.360943 5.157717 5.021931 14.446146 4.320736 24 C 2.460718 6.876604 8.793729 5.387720 5.527521 25 C 6.533282 1.321987 1.355548 12.115385 4.072718 26 C 3.739939 8.074357 9.904360 4.831552 6.815873 27 C 2.842283 6.701504 8.799429 4.832192 5.590233 28 C 4.878188 8.967277 10.885913 3.509130 7.921986 29 C 4.226581 7.749218 9.887727 3.508719 6.891364 30 C 5.071181 8.820898 10.877374 2.595980 7.953434 31 C 6.475105 9.980677 12.062922 1.158064 9.283662 32 H 3.328745 4.933562 5.913538 10.941457 2.140781 33 H 3.036761 2.721234 4.204783 9.492238 2.159784 34 H 3.998577 3.302576 3.914425 11.070265 2.200621 35 H 2.752494 5.337577 7.093748 9.273283 2.810082 36 H 4.032739 5.492435 6.787035 11.026167 2.769338 37 H 3.215039 6.409249 7.848692 10.085217 3.494375 38 H 3.798846 2.054862 4.152323 9.743706 1.936768 39 H 5.212545 3.575179 4.906200 11.446194 2.725264 40 H 7.583434 5.776999 5.185592 15.052839 4.715123 41 H 7.523155 5.201526 5.603412 13.908891 4.717988 42 H 6.402575 3.226334 2.155260 13.077003 3.916690 43 H 3.358764 7.324503 8.677472 7.724789 5.770806 44 H 7.266231 2.101917 2.151048 12.364428 4.910837 45 H 4.092569 8.464785 10.136934 5.635981 7.100515 46 H 2.470133 5.936646 8.096380 5.651319 4.807449 47 H 5.842891 9.923974 11.780487 3.489070 8.902920 48 H 4.861856 7.898095 10.099426 3.487736 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839906 4.494283 17 C 3.548894 3.660675 1.395495 3.583534 4.888895 18 C 3.671031 4.426068 5.880671 4.269965 2.216375 19 C 4.441250 4.372683 2.449622 4.853320 5.829663 20 C 4.723400 4.816131 2.436818 4.643010 6.145141 21 C 4.797945 2.527898 3.431192 6.002857 5.394393 22 C 3.914093 4.506859 6.162546 4.777027 2.434704 23 C 5.056936 5.074037 2.788912 5.161393 6.512909 24 C 4.940221 5.573972 7.020010 5.312583 3.585404 25 C 5.598249 3.473944 4.010394 6.516032 6.180356 26 C 6.159378 6.719142 8.317385 6.569565 4.720265 27 C 5.225674 5.826550 7.025382 5.365122 4.128029 28 C 7.354589 7.858942 9.422854 7.643907 5.971500 29 C 6.589079 7.108365 8.299667 6.632215 5.513669 30 C 7.537820 8.027517 9.414131 7.669839 6.301561 31 C 8.921741 9.365551 10.722732 8.981855 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642765 34 H 2.721737 1.089870 2.897504 4.203613 3.034240 35 H 2.160695 4.172803 3.509393 1.090494 2.738304 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735667 3.917088 2.133652 3.578355 4.908650 40 H 5.159247 5.044453 3.426079 5.644751 6.480122 41 H 5.604435 5.735429 3.423563 5.339638 6.999262 42 H 4.942137 2.860751 3.752301 6.229771 5.529370 43 H 4.948824 5.364556 7.159265 5.825707 3.494256 44 H 6.457684 4.457044 4.797590 7.243220 7.037839 45 H 6.334160 6.888870 8.583802 6.863603 4.839090 46 H 4.581571 5.217826 6.174404 4.623678 3.728506 47 H 8.291674 8.766765 10.410582 8.612632 6.866393 48 H 7.060888 7.545690 8.551015 6.972856 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767557 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402605 4.184860 6.871081 4.129556 4.804629 22 C 6.652765 7.247260 1.368387 8.008431 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745873 1.475047 9.258594 9.117027 25 C 4.534743 4.152853 7.385251 5.131160 4.785204 26 C 9.126267 9.106658 2.508024 10.487707 10.473744 27 C 8.100022 7.516490 2.484482 9.396015 8.888724 28 C 10.322351 10.101146 3.778898 11.675170 11.479557 29 C 9.423557 8.688063 3.763899 10.701177 10.047564 30 C 10.454799 9.913670 4.266649 11.771450 11.286285 31 C 11.808810 11.139381 5.704548 13.109993 12.500598 32 H 2.766073 3.847362 4.314957 3.986234 4.812352 33 H 4.123164 4.470966 3.661024 5.449162 5.722545 34 H 2.941937 4.209913 4.682398 4.229709 5.209676 35 H 4.550427 3.773945 4.072069 5.566394 4.932702 36 H 3.379806 2.959412 5.335496 4.154859 3.803475 37 H 4.573615 4.590056 4.289793 5.531353 5.540835 38 H 3.962456 2.850668 4.918419 5.012229 4.164726 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336157 4.693469 7.096406 3.998031 5.204698 43 H 7.568392 8.282365 2.213758 8.915575 9.545275 44 H 5.408974 4.672094 8.125676 5.877825 5.187689 45 H 9.249603 9.498257 2.735426 10.614455 10.840275 46 H 7.331521 6.551546 2.673655 8.582548 7.912740 47 H 11.258274 11.134486 4.655109 12.620056 12.511601 48 H 9.762792 8.771996 4.633949 10.984689 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838801 0.000000 23 C 4.756394 8.826559 0.000000 24 C 7.935977 2.536607 9.768552 0.000000 25 C 2.091640 7.702873 5.217584 8.164001 0.000000 26 C 9.019646 3.022337 11.072349 1.401398 9.329269 27 C 8.102230 3.766834 9.714424 1.400883 7.982258 28 C 10.096243 4.404154 12.175170 2.421992 10.203757 29 C 9.283224 4.948127 10.949265 2.422092 8.983946 30 C 10.214390 5.202875 12.118758 2.791740 10.045996 31 C 11.476862 6.616593 13.395763 4.229655 11.165125 32 H 4.769645 4.230353 4.839224 5.697246 5.924817 33 H 3.245561 3.817824 6.101949 4.694178 3.888759 34 H 2.642639 4.446229 5.187799 5.973812 4.134748 35 H 6.321471 4.870491 5.692967 4.864236 6.511045 36 H 5.984254 5.798386 4.301782 6.375708 6.461946 37 H 6.875030 4.677481 5.930374 5.330654 7.535834 38 H 3.770725 5.622565 5.056354 5.623919 3.250711 39 H 4.679918 7.217279 3.372181 7.354275 4.237059 40 H 4.581951 8.525231 2.163095 9.987343 5.830076 41 H 5.641214 9.388978 2.141594 9.781054 5.299114 42 H 1.081186 6.863238 4.882257 8.275339 3.152559 43 H 7.558670 1.079931 9.797256 2.941661 8.489009 44 H 3.136003 8.552046 5.751026 8.775865 1.080514 45 H 9.163857 2.726648 11.317426 2.162044 9.695365 46 H 7.457107 4.031384 8.803727 2.146765 7.220772 47 H 10.970511 5.067831 13.169757 3.406303 11.140352 48 H 9.612622 5.890393 11.101025 3.406751 9.088439 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391885 33 H 5.793965 4.974059 6.893714 6.218463 7.075102 34 H 7.004472 6.441814 8.237033 7.763161 8.570203 35 H 6.184702 4.663341 7.125245 5.846755 6.979254 36 H 7.651417 6.350106 8.709234 7.585750 8.679473 37 H 6.461348 5.534582 7.555033 6.775366 7.690666 38 H 6.962705 5.268636 7.825764 6.358750 7.562019 39 H 8.745065 6.945769 9.631624 8.025413 9.311103 40 H 11.158248 10.231461 12.394074 11.563460 12.578622 41 H 11.162327 9.422292 12.094413 10.502069 11.793526 42 H 9.289259 8.602878 10.445437 9.838535 10.693846 43 H 2.915831 4.304333 4.246505 5.302461 5.276731 44 H 9.947863 8.450138 10.721552 9.342909 10.443879 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400802 3.328656 0.000000 34 H 9.948936 2.561722 1.782501 0.000000 35 H 8.227832 3.061641 4.270748 4.700125 0.000000 36 H 9.964094 2.502123 4.748385 4.521420 1.777446 37 H 9.003264 2.487971 4.909419 4.831386 1.774742 38 H 8.742587 4.038741 2.568720 3.507329 3.451259 39 H 10.468097 4.301950 4.513872 4.670640 3.444754 40 H 13.943659 4.520844 6.127501 4.696106 6.452382 41 H 12.943704 5.786638 6.577092 6.217058 5.483996 42 H 12.002996 4.678384 3.636199 2.534513 6.707320 43 H 6.618760 5.166375 4.632641 5.208067 5.933092 44 H 11.474927 6.864968 4.778419 5.186551 7.124940 45 H 4.587305 6.825601 5.997882 7.008160 6.640113 46 H 4.600529 5.593202 4.470928 5.942179 3.822972 47 H 2.674482 8.950907 7.788125 9.076904 8.139960 48 H 2.673190 8.068385 6.704381 8.303152 6.075087 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964530 4.801581 0.000000 39 H 3.097207 4.633682 2.389005 0.000000 40 H 4.973713 6.199895 5.988071 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297755 42 H 6.204790 6.991362 4.582097 5.345880 4.213207 43 H 6.842570 5.654552 6.600925 8.272238 9.366270 44 H 7.148839 8.296944 3.767694 4.597782 6.605416 45 H 7.951040 6.661119 7.482473 9.248829 11.197187 46 H 5.534216 4.945379 4.347676 5.924008 9.469615 47 H 9.689439 8.460531 8.859895 10.691177 13.301841 48 H 7.841340 7.199094 6.451502 8.004088 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127467 0.000000 43 H 10.431395 7.514602 0.000000 44 H 5.501809 4.169017 9.341495 0.000000 45 H 11.600508 9.311752 2.266638 10.393265 0.000000 46 H 8.400486 8.025070 4.774356 7.657013 4.295509 47 H 13.147515 11.272920 4.702305 11.668658 2.461120 48 H 10.446422 10.258387 6.322361 9.332942 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5910074718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000810 -0.000003152 -0.000001982 2 9 0.000000514 -0.000002437 -0.000000096 3 9 -0.000000322 0.000001279 0.000000705 4 8 -0.000000363 0.000001412 0.000000696 5 7 0.000000028 -0.000001083 0.000003125 6 7 0.000000126 -0.000000182 -0.000001583 7 7 -0.000000186 0.000000350 0.000004165 8 7 -0.000000219 -0.000001337 0.000005293 9 7 -0.000000518 0.000002726 -0.000001232 10 6 -0.000000026 -0.000000000 0.000000262 11 6 0.000000187 -0.000000456 -0.000001553 12 6 0.000000212 -0.000001356 0.000001502 13 6 -0.000000111 0.000000337 0.000000390 14 6 -0.000000052 0.000001019 -0.000002735 15 6 0.000000329 -0.000001081 -0.000001665 16 6 0.000000206 -0.000000859 0.000000161 17 6 -0.000000434 0.000001938 0.000000757 18 6 0.000000347 -0.000001138 -0.000001734 19 6 0.000000130 -0.000000626 0.000000326 20 6 -0.000000532 0.000002274 0.000000813 21 6 0.000000218 -0.000002090 0.000003910 22 6 0.000000708 -0.000002751 -0.000001950 23 6 -0.000000263 0.000000973 0.000000607 24 6 0.000000176 -0.000000307 -0.000001633 25 6 -0.000000286 0.000000100 0.000005230 26 6 0.000000359 -0.000001116 -0.000002051 27 6 -0.000000217 0.000001315 -0.000001112 28 6 0.000000194 -0.000000357 -0.000001906 29 6 -0.000000421 0.000002102 -0.000001034 30 6 -0.000000214 0.000001257 -0.000001408 31 6 -0.000000306 0.000002125 -0.000001325 32 1 0.000000432 -0.000001432 -0.000001908 33 1 0.000000197 -0.000001445 0.000001594 34 1 0.000000490 -0.000002589 0.000001051 35 1 -0.000000283 0.000002003 -0.000002392 36 1 -0.000000149 0.000001476 -0.000002670 37 1 0.000000106 0.000000659 -0.000004014 38 1 -0.000000434 0.000001533 0.000001886 39 1 -0.000000680 0.000002917 0.000000861 40 1 0.000000333 -0.000001608 0.000000140 41 1 -0.000000816 0.000003489 0.000001060 42 1 0.000000429 -0.000003155 0.000003459 43 1 0.000000928 -0.000003737 -0.000002100 44 1 -0.000000607 0.000001053 0.000006255 45 1 0.000000663 -0.000002365 -0.000002492 46 1 -0.000000365 0.000001943 -0.000000793 47 1 0.000000355 -0.000000979 -0.000002282 48 1 -0.000000677 0.000003354 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000070 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 3.91D-11 DEPred=-4.29D-11 R=-9.12D-01 Trust test=-9.12D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.18565998D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61775 0.38225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 -0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 -0.00000 0.00000 -0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 -0.00000 0.00000 -0.82199 D7 1.29999 -0.00000 0.00000 -0.00000 0.00000 1.30000 D8 3.02898 -0.00000 -0.00000 0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 -0.00000 -0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 -0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00001 0.00000 -0.00001 1.96669 D14 -2.23902 -0.00000 -0.00001 0.00000 -0.00001 -2.23903 D15 -0.16976 -0.00000 -0.00001 0.00000 -0.00001 -0.16977 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 0.00000 3.12909 D18 -3.01910 0.00000 0.00001 -0.00000 0.00000 -3.01910 D19 0.12976 0.00000 0.00001 -0.00000 0.00000 0.12976 D20 -0.00441 0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 -0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20720 D36 1.16423 0.00000 -0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 -0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20572 D54 1.10590 0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00001 2.96503 D69 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95749 -0.00000 -0.00000 0.00000 0.00000 -2.95749 D90 0.18416 -0.00000 -0.00000 0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 -0.00000 0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 -0.00000 0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 -0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 -0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.539471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758484 -1.549762 2.613161 2 9 0 -3.555811 -0.925787 1.739880 3 9 0 -6.938347 -0.987072 -1.492570 4 8 0 -0.783350 0.307722 -1.220958 5 7 0 -2.204896 2.004744 0.785067 6 7 0 1.569475 -1.036501 0.238550 7 7 0 -1.995508 2.742867 -0.324586 8 7 0 -3.831080 3.466066 0.764889 9 7 0 8.697609 0.778770 -1.731851 10 6 0 -1.506805 -0.179097 -0.116106 11 6 0 -0.867422 -1.537311 0.291552 12 6 0 -1.388680 0.834272 1.047764 13 6 0 -2.976215 -0.397395 -0.489823 14 6 0 -0.783724 -2.490940 -0.902941 15 6 0 0.499035 -1.348826 0.899833 16 6 0 -3.934697 -0.765134 0.452711 17 6 0 -3.419988 -0.236705 -1.803083 18 6 0 2.669536 -0.932276 1.066361 19 6 0 -5.270004 -0.969426 0.152017 20 6 0 -4.751625 -0.432629 -2.158584 21 6 0 -3.307958 2.438360 1.413194 22 6 0 2.416827 -1.173160 2.389463 23 6 0 -5.651473 -0.795730 -1.169788 24 6 0 3.974367 -0.574138 0.479065 25 6 0 -2.994506 3.608087 -0.292222 26 6 0 5.158475 -0.666097 1.222939 27 6 0 4.034982 -0.132625 -0.849040 28 6 0 6.375835 -0.316991 0.660359 29 6 0 5.247866 0.217493 -1.423052 30 6 0 6.421637 0.126955 -0.666860 31 6 0 7.682355 0.487989 -1.256647 32 1 0 -1.519057 -1.968847 1.058452 33 1 0 -0.344509 1.144794 1.133313 34 1 0 -1.720167 0.407367 1.994171 35 1 0 -0.125941 -2.073295 -1.665877 36 1 0 -1.773974 -2.651232 -1.335288 37 1 0 -0.383415 -3.454980 -0.582197 38 1 0 -1.027225 1.242336 -1.341097 39 1 0 -2.694792 0.040896 -2.558923 40 1 0 -5.980316 -1.250643 0.919206 41 1 0 -5.092947 -0.308907 -3.179136 42 1 0 -3.676160 1.985218 2.323168 43 1 0 3.096208 -1.142902 3.228377 44 1 0 -3.115928 4.364882 -1.053818 45 1 0 5.135632 -1.024024 2.246407 46 1 0 3.118270 -0.065542 -1.422783 47 1 0 7.289907 -0.391363 1.238464 48 1 0 5.291618 0.561332 -2.450357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445797 0.000000 3 F 8.741559 4.679107 0.000000 4 O 4.530780 4.239651 6.295574 0.000000 5 N 4.975748 3.365212 6.045176 2.987442 0.000000 6 N 2.561234 5.341798 8.682295 3.077805 4.877882 7 N 5.885703 4.489498 6.301451 2.864042 1.349073 8 N 7.045476 4.507189 5.880618 4.817404 2.186399 9 N 9.345100 12.849308 15.737171 9.506392 11.256220 10 C 3.802520 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114330 6.351534 2.387238 3.818187 12 C 3.569930 2.876332 6.369411 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826756 14 C 3.953125 4.137472 6.363071 2.816673 5.008022 15 C 1.744473 4.162501 7.821068 2.981009 4.309391 16 C 5.225814 1.351358 3.585428 3.726013 3.282513 17 C 6.219884 3.611907 3.610861 2.754474 3.633051 18 C 2.534955 6.261678 9.942964 4.323407 5.697833 19 C 6.537331 2.337022 2.342722 4.862739 4.317560 20 C 7.374201 4.107457 2.352176 4.144209 4.592570 21 C 5.820738 3.389047 5.775532 4.225165 1.341384 22 C 1.715217 6.012949 10.130354 5.046710 5.833822 23 C 7.481098 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643094 11.097080 5.128706 6.702802 25 C 7.009250 5.000052 6.173346 4.079726 2.086802 26 C 4.698244 8.733467 12.402020 6.498172 7.845021 27 C 4.972983 8.059265 11.025342 4.852686 6.795200 28 C 6.073532 10.008676 13.503761 7.428564 8.890161 29 C 6.290370 9.424222 12.245799 6.035276 7.975821 30 C 6.755829 10.317468 13.431755 7.228523 8.947137 31 C 8.189495 11.716412 14.696815 8.467699 10.209156 32 H 2.789256 2.387611 6.069621 3.304503 4.041602 33 H 3.266064 3.868809 7.410723 2.536900 2.078901 34 H 3.218263 2.282882 6.428936 3.350314 2.061191 35 H 4.400734 4.967894 6.900637 2.509857 5.192262 36 H 4.818385 3.950793 5.428159 3.122470 5.134171 37 H 3.891542 4.674714 7.063036 3.837433 5.915724 38 H 5.159528 4.537282 6.319380 0.973350 2.547303 39 H 6.419172 4.489492 4.494617 2.348395 3.908832 40 H 6.954882 2.580167 2.608440 5.832431 4.986916 41 H 8.326444 5.190380 2.590350 4.773606 5.422981 42 H 5.678578 2.971305 5.834057 4.872696 2.128557 43 H 2.451321 6.819979 11.090713 6.078804 6.631677 44 H 7.964975 5.999119 6.591419 4.682884 3.127576 45 H 4.423837 8.706745 12.639711 6.987884 8.074176 46 H 4.905134 7.435443 10.098992 3.924628 6.123462 47 H 6.774302 10.870447 14.500228 8.468469 9.802968 48 H 7.116546 9.901848 12.364746 6.203304 8.291509 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050967 2.253730 0.000000 9 N 7.614984 10.962701 13.054628 0.000000 10 C 3.213164 2.969876 4.411986 10.375847 0.000000 11 C 2.488390 4.469019 5.834475 10.047298 1.555552 12 C 3.592394 2.427822 3.601621 10.462436 1.547728 13 C 4.647825 3.293984 4.151076 11.798481 1.531824 14 C 2.992647 5.403300 6.895938 10.063486 2.546876 15 C 1.296411 4.946099 6.476981 8.869557 2.534520 16 C 5.515017 4.082978 4.243966 12.912439 2.561572 17 C 5.450016 3.618417 4.524820 12.160280 2.551367 18 C 1.380677 6.099512 7.854572 6.862604 4.405375 19 C 6.840355 4.972986 4.703159 14.202090 3.854631 20 C 6.787283 4.587320 4.959226 13.510421 3.842506 21 C 6.102770 2.198893 1.322927 12.521150 3.526187 22 C 2.315838 6.493845 7.949716 7.761667 4.760349 23 C 7.360943 5.157724 5.021924 14.446145 4.320736 24 C 2.460718 6.876611 8.793744 5.387720 5.527525 25 C 6.533286 1.321987 1.355548 12.115407 4.072718 26 C 3.739939 8.074363 9.904376 4.831552 6.815876 27 C 2.842283 6.701516 8.799447 4.832192 5.590238 28 C 4.878188 8.967287 10.885934 3.509130 7.921990 29 C 4.226581 7.749233 9.887749 3.508719 6.891370 30 C 5.071181 8.820912 10.877398 2.595980 7.953439 31 C 6.475105 9.980694 12.062949 1.158064 9.283668 32 H 3.328744 4.933563 5.913536 10.941456 2.140781 33 H 3.036772 2.721232 4.204785 9.492262 2.159784 34 H 3.998588 3.302576 3.914425 11.070286 2.200621 35 H 2.752493 5.337580 7.093744 9.273276 2.810082 36 H 4.032737 5.492440 6.787029 11.026161 2.769338 37 H 3.215034 6.409252 7.848688 10.085204 3.494375 38 H 3.798846 2.054863 4.152320 9.743714 1.936768 39 H 5.212544 3.575179 4.906187 11.446191 2.725264 40 H 7.583435 5.777009 5.185593 15.052843 4.715123 41 H 7.523153 5.201529 5.603398 13.908885 4.717988 42 H 6.402586 3.226334 2.155260 13.077035 3.916685 43 H 3.358764 7.324501 8.677480 7.724790 5.770807 44 H 7.266234 2.101917 2.151048 12.364448 4.910838 45 H 4.092569 8.464788 10.136949 5.635981 7.100517 46 H 2.470133 5.936659 8.096396 5.651319 4.807455 47 H 5.842891 9.923984 11.780508 3.489069 8.902924 48 H 4.861855 7.898114 10.099450 3.487736 7.226030 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059513 0.000000 15 C 1.507560 2.889856 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839900 4.494284 17 C 3.548896 3.660673 1.395495 3.583534 4.888896 18 C 3.671031 4.426077 5.880673 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853314 5.829664 20 C 4.723402 4.816129 2.436818 4.643008 6.145141 21 C 4.797943 2.527898 3.431185 6.002852 5.394396 22 C 3.914093 4.506863 6.162548 4.777027 2.434704 23 C 5.056936 5.074037 2.788912 5.161388 6.512910 24 C 4.940221 5.573985 7.020012 5.312579 3.585404 25 C 5.598250 3.473944 4.010394 6.516031 6.180356 26 C 6.159377 6.719154 8.317388 6.569562 4.720265 27 C 5.225674 5.826566 7.025385 5.365117 4.128029 28 C 7.354589 7.858956 9.422857 7.643903 5.971500 29 C 6.589079 7.108382 8.299670 6.632209 5.513669 30 C 7.537820 8.027533 9.414134 7.669833 6.301561 31 C 8.921740 9.365570 10.722735 8.981849 7.721682 32 H 1.094982 2.806170 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190203 2.642767 34 H 2.721738 1.089870 2.897503 4.203613 3.034246 35 H 2.160695 4.172805 3.509388 1.090494 2.738305 36 H 2.170084 4.239826 2.690720 1.092343 3.443631 37 H 2.162210 4.697341 4.009984 1.092015 2.722318 38 H 3.227618 2.450270 2.685507 3.766779 3.750381 39 H 3.735670 3.917086 2.133652 3.578359 4.908650 40 H 5.159245 5.044454 3.426079 5.644743 6.480123 41 H 5.604437 5.735428 3.423563 5.339638 6.999262 42 H 4.942133 2.860751 3.752291 6.229764 5.529375 43 H 4.948824 5.364560 7.159267 5.825706 3.494257 44 H 6.457685 4.457044 4.797593 7.243221 7.037838 45 H 6.334160 6.888880 8.583804 6.863600 4.839090 46 H 4.581571 5.217841 6.174406 4.623672 3.728506 47 H 8.291674 8.766779 10.410585 8.612627 6.866393 48 H 7.060888 7.545709 8.551018 6.972850 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634786 6.767556 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402602 4.184849 6.871093 4.129551 4.804617 22 C 6.652769 7.247260 1.368387 8.008436 8.521726 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911413 7.745872 1.475047 9.258597 9.117025 25 C 4.534748 4.152849 7.385256 5.131166 4.785202 26 C 9.126271 9.106657 2.508024 10.487710 10.473742 27 C 8.100025 7.516489 2.484482 9.396017 8.888722 28 C 10.322355 10.101145 3.778898 11.675173 11.479555 29 C 9.423561 8.688061 3.763899 10.701179 10.047561 30 C 10.454803 9.913669 4.266649 11.771453 11.286282 31 C 11.808815 11.139380 5.704549 13.109996 12.500595 32 H 2.766073 3.847367 4.314957 3.986235 4.812357 33 H 4.123165 4.470965 3.661034 5.449162 5.722545 34 H 2.941937 4.209911 4.682411 4.229708 5.209673 35 H 4.550420 3.773941 4.072068 5.566386 4.932697 36 H 3.379797 2.959414 5.335495 4.154850 3.803475 37 H 4.573610 4.590057 4.289789 5.531347 5.540835 38 H 3.962458 2.850668 4.918418 5.012231 4.164727 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656959 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336148 4.693454 7.096421 3.998019 5.204682 43 H 7.568397 8.282365 2.213758 8.915581 9.545277 44 H 5.408981 4.672093 8.125678 5.877833 5.187690 45 H 9.249607 9.498256 2.735427 10.614458 10.840274 46 H 7.331524 6.551545 2.673655 8.582549 7.912737 47 H 11.258279 11.134485 4.655109 12.620059 12.511600 48 H 9.762796 8.771995 4.633949 10.984691 10.096525 21 22 23 24 25 21 C 0.000000 22 C 6.838811 0.000000 23 C 4.756385 8.826561 0.000000 24 C 7.935994 2.536607 9.768553 0.000000 25 C 2.091640 7.702874 5.217586 8.164011 0.000000 26 C 9.019664 3.022338 11.072350 1.401398 9.329279 27 C 8.102249 3.766835 9.714423 1.400883 7.982272 28 C 10.096266 4.404154 12.175171 2.421992 10.203771 29 C 9.283247 4.948128 10.949263 2.422092 8.983964 30 C 10.214414 5.202876 12.118758 2.791739 10.046013 31 C 11.476889 6.616594 13.395762 4.229655 11.165146 32 H 4.769642 4.230354 4.839227 5.697246 5.924817 33 H 3.245563 3.817826 6.101949 4.694194 3.888759 34 H 2.642640 4.446239 5.187798 5.973828 4.134748 35 H 6.321467 4.870491 5.692959 4.864234 6.511044 36 H 5.984246 5.798385 4.301776 6.375705 6.461947 37 H 6.875026 4.677480 5.930371 5.330647 7.535834 38 H 3.770721 5.622560 5.056356 5.623921 3.250709 39 H 4.679906 7.217278 3.372181 7.354272 4.237052 40 H 4.581949 8.525237 2.163095 9.987346 5.830084 41 H 5.641201 9.388978 2.141594 9.781051 5.299110 42 H 1.081186 6.863252 4.882241 8.275360 3.152559 43 H 7.558681 1.079931 9.797260 2.941661 8.489011 44 H 3.136003 8.552045 5.751031 8.775872 1.080514 45 H 9.163873 2.726648 11.317427 2.162044 9.695372 46 H 7.457124 4.031384 8.803725 2.146765 7.220786 47 H 10.970534 5.067831 13.169758 3.406303 11.140366 48 H 9.612646 5.890394 11.101023 3.406752 9.088460 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531879 8.391884 33 H 5.793979 4.974080 6.893731 6.218485 7.075123 34 H 7.004487 6.441831 8.237051 7.763180 8.570222 35 H 6.184699 4.663336 7.125242 5.846749 6.979248 36 H 7.651414 6.350102 8.709230 7.585745 8.679468 37 H 6.461341 5.534572 7.555024 6.775354 7.690654 38 H 6.962706 5.268641 7.825767 6.358757 7.562025 39 H 8.745063 6.945766 9.631622 8.025410 9.311100 40 H 11.158253 10.231464 12.394078 11.563463 12.578626 41 H 11.162325 9.422288 12.094410 10.502064 11.793521 42 H 9.289281 8.602900 10.445464 9.838560 10.693873 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947870 8.450149 10.721563 9.342924 10.443894 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400824 3.328653 0.000000 34 H 9.948957 2.561720 1.782501 0.000000 35 H 8.227826 3.061641 4.270753 4.700126 0.000000 36 H 9.964088 2.502123 4.748386 4.521417 1.777446 37 H 9.003251 2.487971 4.909420 4.831387 1.774742 38 H 8.742594 4.038741 2.568720 3.507329 3.451261 39 H 10.468094 4.301955 4.513871 4.670638 3.444754 40 H 13.943663 4.520844 6.127502 4.696106 6.452373 41 H 12.943699 5.786642 6.577091 6.217056 5.483992 42 H 12.003026 4.678379 3.636202 2.534514 6.707314 43 H 6.618760 5.166375 4.632642 5.208077 5.933092 44 H 11.474945 6.864970 4.778418 5.186551 7.124940 45 H 4.587305 6.825601 5.997891 7.008173 6.640112 46 H 4.600529 5.593201 4.470949 5.942196 3.822966 47 H 2.674482 8.950906 7.788141 9.076922 8.139956 48 H 2.673190 8.068385 6.704405 8.303172 6.075080 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964535 4.801583 0.000000 39 H 3.097215 4.633687 2.389003 0.000000 40 H 4.973701 6.199887 5.988073 4.955817 0.000000 41 H 4.461148 6.230694 4.723858 2.501634 4.297755 42 H 6.204779 6.991356 4.582093 5.345866 4.213198 43 H 6.842570 5.654551 6.600920 8.272236 9.366277 44 H 7.148841 8.296945 3.767693 4.597777 6.605427 45 H 7.951038 6.661114 7.482472 9.248827 11.197193 46 H 5.534212 4.945369 4.347683 5.924005 9.469617 47 H 9.689435 8.460522 8.859898 10.691174 13.301846 48 H 7.841335 7.199082 6.451511 8.004085 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127450 0.000000 43 H 10.431395 7.514619 0.000000 44 H 5.501808 4.169017 9.341494 0.000000 45 H 11.600506 9.311773 2.266638 10.393270 0.000000 46 H 8.400481 8.025089 4.774356 7.657025 4.295509 47 H 13.147511 11.272948 4.702306 11.668669 2.461120 48 H 10.446416 10.258413 6.322361 9.332960 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906300284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-15 for 1623 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000784 -0.000003201 -0.000002000 2 9 0.000000514 -0.000002396 -0.000000114 3 9 -0.000000332 0.000001292 0.000000720 4 8 -0.000000336 0.000001420 0.000000699 5 7 0.000000030 -0.000001207 0.000003045 6 7 0.000000209 -0.000000218 -0.000001568 7 7 -0.000000332 0.000000134 0.000003854 8 7 0.000000024 -0.000001203 0.000005355 9 7 -0.000000486 0.000002798 -0.000001223 10 6 -0.000000011 0.000000001 0.000000315 11 6 0.000000167 -0.000000394 -0.000001535 12 6 0.000000229 -0.000001406 0.000001481 13 6 -0.000000150 0.000000366 0.000000407 14 6 -0.000000050 0.000001014 -0.000002738 15 6 0.000000297 -0.000001063 -0.000001654 16 6 0.000000180 -0.000000871 0.000000236 17 6 -0.000000456 0.000001901 0.000000698 18 6 0.000000357 -0.000001121 -0.000001719 19 6 0.000000104 -0.000000580 0.000000274 20 6 -0.000000542 0.000002249 0.000000820 21 6 0.000000211 -0.000001942 0.000004040 22 6 0.000000737 -0.000002750 -0.000001987 23 6 -0.000000231 0.000000977 0.000000617 24 6 0.000000122 -0.000000319 -0.000001658 25 6 -0.000000367 0.000000090 0.000005349 26 6 0.000000360 -0.000001145 -0.000002070 27 6 -0.000000219 0.000001309 -0.000001097 28 6 0.000000212 -0.000000320 -0.000001996 29 6 -0.000000359 0.000002105 -0.000000963 30 6 -0.000000118 0.000001306 -0.000001436 31 6 -0.000000478 0.000002017 -0.000001266 32 1 0.000000418 -0.000001433 -0.000001905 33 1 0.000000208 -0.000001416 0.000001601 34 1 0.000000480 -0.000002596 0.000001035 35 1 -0.000000272 0.000002010 -0.000002403 36 1 -0.000000145 0.000001477 -0.000002665 37 1 0.000000109 0.000000666 -0.000004018 38 1 -0.000000436 0.000001556 0.000001889 39 1 -0.000000668 0.000002878 0.000000863 40 1 0.000000335 -0.000001582 0.000000152 41 1 -0.000000809 0.000003473 0.000001059 42 1 0.000000451 -0.000003136 0.000003521 43 1 0.000000922 -0.000003717 -0.000002109 44 1 -0.000000611 0.000001015 0.000006241 45 1 0.000000663 -0.000002386 -0.000002488 46 1 -0.000000368 0.000001951 -0.000000792 47 1 0.000000346 -0.000000985 -0.000002279 48 1 -0.000000694 0.000003382 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000048 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 3.64D-12 DEPred=-1.54D-11 R=-2.36D-01 Trust test=-2.36D-01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.26229955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 -0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00002 0.00002 -1.01975 D11 1.05770 0.00000 0.00000 0.00002 0.00002 1.05771 D12 3.12696 0.00000 0.00000 0.00002 0.00002 3.12697 D13 1.96669 0.00000 0.00000 0.00004 0.00004 1.96672 D14 -2.23903 0.00000 0.00000 0.00004 0.00004 -2.23900 D15 -0.16977 0.00000 0.00000 0.00004 0.00004 -0.16974 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00002 -0.00002 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00002 -0.00002 0.12974 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20720 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16422 0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91595 0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00001 0.00001 1.86189 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17300 0.00000 0.00000 0.00001 0.00001 -0.17300 D68 2.96503 0.00000 0.00000 0.00001 0.00001 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18417 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.943577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758475 -1.549789 2.613150 2 9 0 -3.555804 -0.925761 1.739887 3 9 0 -6.938361 -0.987059 -1.492541 4 8 0 -0.783355 0.307701 -1.220981 5 7 0 -2.204876 2.004740 0.785049 6 7 0 1.569470 -1.036512 0.238545 7 7 0 -1.995508 2.742846 -0.324618 8 7 0 -3.831032 3.466093 0.764907 9 7 0 8.697598 0.778822 -1.731821 10 6 0 -1.506804 -0.179108 -0.116121 11 6 0 -0.867427 -1.537324 0.291539 12 6 0 -1.388663 0.834265 1.047743 13 6 0 -2.976219 -0.397400 -0.489826 14 6 0 -0.783729 -2.490954 -0.902953 15 6 0 0.499029 -1.348843 0.899823 16 6 0 -3.934697 -0.765119 0.452719 17 6 0 -3.419998 -0.236725 -1.803085 18 6 0 2.669529 -0.932289 1.066359 19 6 0 -5.270008 -0.969405 0.152035 20 6 0 -4.751639 -0.432643 -2.158576 21 6 0 -3.307909 2.438384 1.413207 22 6 0 2.416817 -1.173181 2.389458 23 6 0 -5.651484 -0.795724 -1.169770 24 6 0 3.974359 -0.574140 0.479069 25 6 0 -2.994488 3.608086 -0.292232 26 6 0 5.158466 -0.666102 1.222944 27 6 0 4.034976 -0.132612 -0.849032 28 6 0 6.375826 -0.316982 0.660371 29 6 0 5.247859 0.217518 -1.423037 30 6 0 6.421629 0.126978 -0.666843 31 6 0 7.682345 0.488027 -1.256623 32 1 0 -1.519065 -1.968857 1.058438 33 1 0 -0.344489 1.144781 1.133281 34 1 0 -1.720143 0.407365 1.994154 35 1 0 -0.125941 -2.073313 -1.665887 36 1 0 -1.773978 -2.651241 -1.335304 37 1 0 -0.383427 -3.454996 -0.582207 38 1 0 -1.027230 1.242314 -1.341126 39 1 0 -2.694804 0.040861 -2.558933 40 1 0 -5.980317 -1.250607 0.919233 41 1 0 -5.092966 -0.308933 -3.179127 42 1 0 -3.676091 1.985258 2.323198 43 1 0 3.096196 -1.142924 3.228374 44 1 0 -3.115922 4.364874 -1.053833 45 1 0 5.135623 -1.024041 2.246408 46 1 0 3.118265 -0.065527 -1.422776 47 1 0 7.289897 -0.391356 1.238477 48 1 0 5.291611 0.561370 -2.450337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445785 0.000000 3 F 8.741548 4.679107 0.000000 4 O 4.530791 4.239652 6.295574 0.000000 5 N 4.975749 3.365199 6.045177 2.987443 0.000000 6 N 2.561234 5.341791 8.682298 3.077809 4.877865 7 N 5.885714 4.489476 6.301431 2.864038 1.349073 8 N 7.045469 4.507185 5.880657 4.817418 2.186399 9 N 9.345099 12.849289 15.737179 9.506386 11.256174 10 C 3.802523 2.863680 5.661195 1.407507 2.463454 11 C 2.834359 3.114337 6.351533 2.387238 3.818186 12 C 3.569932 2.876327 6.369412 2.406403 1.450939 13 C 4.990431 2.363622 4.129371 2.416693 2.826756 14 C 3.953122 4.137491 6.363082 2.816667 5.008021 15 C 1.744472 4.162497 7.821066 2.981016 4.309384 16 C 5.225805 1.351358 3.585428 3.726013 3.282506 17 C 6.219880 3.611907 3.610861 2.754475 3.633060 18 C 2.534955 6.261666 9.942963 4.323413 5.697815 19 C 6.537319 2.337022 2.342722 4.862739 4.317555 20 C 7.374194 4.107457 2.352176 4.144209 4.592577 21 C 5.820727 3.389048 5.775571 4.225178 1.341384 22 C 1.715217 6.012933 10.130347 5.046720 5.833811 23 C 7.481088 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643080 11.097081 5.128709 6.702775 25 C 7.009255 5.000035 6.173348 4.079733 2.086802 26 C 4.698244 8.733451 12.402020 6.498176 7.844995 27 C 4.972982 8.059251 11.025348 4.852683 6.795163 28 C 6.073532 10.008659 13.503763 7.428566 8.890129 29 C 6.290370 9.424207 12.245808 6.035272 7.975780 30 C 6.755828 10.317451 13.431761 7.228521 8.947098 31 C 8.189494 11.716394 14.696823 8.467696 10.209113 32 H 2.789254 2.387620 6.069612 3.304502 4.041603 33 H 3.266076 3.868806 7.410724 2.536899 2.078902 34 H 3.218254 2.282877 6.428939 3.350313 2.061191 35 H 4.400730 4.967910 6.900657 2.509853 5.192260 36 H 4.818382 3.950821 5.428174 3.122458 5.134172 37 H 3.891538 4.674733 7.063043 3.837429 5.915723 38 H 5.159543 4.537277 6.319375 0.973350 2.547305 39 H 6.419171 4.489492 4.494618 2.348395 3.908845 40 H 6.954868 2.580166 2.608440 5.832431 4.986907 41 H 8.326438 5.190380 2.590350 4.773607 5.422992 42 H 5.678557 2.971322 5.834119 4.872712 2.128557 43 H 2.451322 6.819961 11.090702 6.078814 6.631666 44 H 7.964983 5.999099 6.591411 4.682890 3.127575 45 H 4.423837 8.706729 12.639707 6.987891 8.074157 46 H 4.905134 7.435431 10.099000 3.924622 6.123424 47 H 6.774302 10.870430 14.500229 8.468471 9.802938 48 H 7.116545 9.901833 12.364757 6.203295 8.291463 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050952 2.253730 0.000000 9 N 7.614984 10.962670 13.054564 0.000000 10 C 3.213159 2.969869 4.411999 10.375834 0.000000 11 C 2.488391 4.469013 5.834485 10.047299 1.555552 12 C 3.592375 2.427822 3.601622 10.462395 1.547728 13 C 4.647825 3.293969 4.151100 11.798476 1.531824 14 C 2.992652 5.403291 6.895957 10.063499 2.546875 15 C 1.296412 4.946099 6.476977 8.869557 2.534520 16 C 5.515014 4.082956 4.243980 12.912430 2.561572 17 C 5.450019 3.618408 4.524863 12.160285 2.551367 18 C 1.380676 6.099509 7.854547 6.862604 4.405371 19 C 6.840355 4.972963 4.703180 14.202086 3.854631 20 C 6.787287 4.587307 4.959275 13.510431 3.842506 21 C 6.102750 2.198893 1.322927 12.521084 3.526200 22 C 2.315838 6.493851 7.949694 7.761666 4.760348 23 C 7.360945 5.157705 5.021962 14.446150 4.320736 24 C 2.460718 6.876600 8.793708 5.387720 5.527518 25 C 6.533279 1.321987 1.355548 12.115364 4.072721 26 C 3.739938 8.074356 9.904337 4.831552 6.815870 27 C 2.842283 6.701493 8.799406 4.832192 5.590227 28 C 4.878188 8.967274 10.885887 3.509130 7.921983 29 C 4.226581 7.749205 9.887699 3.508719 6.891358 30 C 5.071181 8.820889 10.877345 2.595980 7.953429 31 C 6.475105 9.980666 12.062890 1.158064 9.283657 32 H 3.328745 4.933558 5.913546 10.941457 2.140781 33 H 3.036748 2.721240 4.204778 9.492212 2.159784 34 H 3.998563 3.302576 3.914423 11.070240 2.200620 35 H 2.752496 5.337571 7.093762 9.273287 2.810083 36 H 4.032741 5.492426 6.787056 11.026172 2.769337 37 H 3.215044 6.409244 7.848704 10.085229 3.494375 38 H 3.798850 2.054859 4.152333 9.743703 1.936767 39 H 5.212547 3.575179 4.906235 11.446201 2.725263 40 H 7.583433 5.776983 5.185605 15.052835 4.715123 41 H 7.523158 5.201521 5.603454 13.908902 4.717988 42 H 6.402561 3.226334 2.155260 13.076959 3.916704 43 H 3.358764 7.324508 8.677453 7.724788 5.770806 44 H 7.266231 2.101917 2.151048 12.364412 4.910839 45 H 4.092568 8.464789 10.136915 5.635981 7.100514 46 H 2.470134 5.936631 8.096358 5.651318 4.807443 47 H 5.842891 9.923973 11.780460 3.489070 8.902917 48 H 4.861856 7.898078 10.099397 3.487736 7.226017 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059519 0.000000 15 C 1.507560 2.889848 3.861828 2.489957 0.000000 16 C 3.167085 3.065024 1.393661 3.839916 4.494281 17 C 3.548891 3.660678 1.395495 3.583532 4.888895 18 C 3.671031 4.426057 5.880670 4.269967 2.216375 19 C 4.441252 4.372683 2.449622 4.853330 5.829661 20 C 4.723398 4.816134 2.436818 4.643010 6.145139 21 C 4.797952 2.527898 3.431213 6.002871 5.394389 22 C 3.914093 4.506852 6.162544 4.777028 2.434704 23 C 5.056936 5.074039 2.788912 5.161398 6.512908 24 C 4.940221 5.573957 7.020009 5.312586 3.585403 25 C 5.598252 3.473945 4.010398 6.516036 6.180356 26 C 6.159377 6.719129 8.317384 6.569567 4.720264 27 C 5.225674 5.826531 7.025382 5.365128 4.128029 28 C 7.354590 7.858926 9.422853 7.643910 5.971500 29 C 6.589079 7.108344 8.299667 6.632222 5.513669 30 C 7.537820 8.027498 9.414130 7.669844 6.301562 31 C 8.921741 9.365531 10.722730 8.981861 7.721682 32 H 1.094982 2.806174 2.643841 2.158786 2.117140 33 H 2.859315 1.092719 3.455257 4.190197 2.642762 34 H 2.721735 1.089870 2.897504 4.203613 3.034231 35 H 2.160695 4.172800 3.509400 1.090494 2.738304 36 H 2.170084 4.239827 2.690728 1.092343 3.443631 37 H 2.162210 4.697339 4.009987 1.092015 2.722319 38 H 3.227619 2.450272 2.685503 3.766773 3.750388 39 H 3.735662 3.917092 2.133652 3.578347 4.908649 40 H 5.159249 5.044451 3.426079 5.644763 6.480120 41 H 5.604431 5.735433 3.423563 5.339636 6.999261 42 H 4.942147 2.860752 3.752331 6.229790 5.529363 43 H 4.948824 5.364549 7.159263 5.825707 3.494257 44 H 6.457685 4.457045 4.797590 7.243222 7.037841 45 H 6.334160 6.888861 8.583801 6.863602 4.839090 46 H 4.581572 5.217805 6.174404 4.623686 3.728506 47 H 8.291674 8.766751 10.410581 8.612634 6.866393 48 H 7.060889 7.545667 8.551015 6.972864 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634779 6.767559 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402622 4.184890 6.871062 4.129578 4.804663 22 C 6.652759 7.247260 1.368387 8.008425 8.521723 23 C 2.362364 2.386021 8.617318 1.386672 1.385383 24 C 7.911406 7.745876 1.475047 9.258591 9.117030 25 C 4.534740 4.152866 7.385246 5.131158 4.785217 26 C 9.126262 9.106660 2.508024 10.487703 10.473746 27 C 8.100019 7.516494 2.484482 9.396014 8.888730 28 C 10.322346 10.101150 3.778898 11.675167 11.479561 29 C 9.423554 8.688068 3.763899 10.701176 10.047571 30 C 10.454795 9.913675 4.266649 11.771448 11.286291 31 C 11.808806 11.139386 5.704548 13.109992 12.500605 32 H 2.766072 3.847355 4.314957 3.986232 4.812345 33 H 4.123163 4.470968 3.661011 5.449161 5.722548 34 H 2.941937 4.209915 4.682382 4.229709 5.209678 35 H 4.550437 3.773949 4.072069 5.566406 4.932709 36 H 3.379820 2.959407 5.335498 4.154873 3.803474 37 H 4.573623 4.590052 4.289797 5.531360 5.540833 38 H 3.962453 2.850666 4.918425 5.012225 4.164724 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336187 4.693507 7.096381 3.998069 5.204743 43 H 7.568385 8.282364 2.213757 8.915567 9.545273 44 H 5.408967 4.672103 8.125674 5.877818 5.187697 45 H 9.249598 9.498258 2.735426 10.614450 10.840276 46 H 7.331519 6.551551 2.673655 8.582549 7.912746 47 H 11.258269 11.134490 4.655108 12.620052 12.511605 48 H 9.762790 8.772002 4.633949 10.984690 10.096537 21 22 23 24 25 21 C 0.000000 22 C 6.838783 0.000000 23 C 4.756424 8.826554 0.000000 24 C 7.935953 2.536607 9.768553 0.000000 25 C 2.091641 7.702870 5.217589 8.163991 0.000000 26 C 9.019620 3.022337 11.072348 1.401398 9.329261 27 C 8.102203 3.766834 9.714427 1.400883 7.982243 28 C 10.096214 4.404154 12.175171 2.421992 10.203745 29 C 9.283194 4.948127 10.949269 2.422092 8.983928 30 C 10.214358 5.202875 12.118761 2.791740 10.045980 31 C 11.476828 6.616593 13.395767 4.229655 11.165106 32 H 4.769654 4.230353 4.839218 5.697246 5.924819 33 H 3.245554 3.817819 6.101950 4.694160 3.888760 34 H 2.642638 4.446216 5.187801 5.973793 4.134747 35 H 6.321483 4.870490 5.692977 4.864238 6.511050 36 H 5.984274 5.798386 4.301789 6.375711 6.461951 37 H 6.875042 4.677483 5.930378 5.330661 7.535838 38 H 3.770734 5.622574 5.056351 5.623923 3.250717 39 H 4.679948 7.217281 3.372181 7.354279 4.237079 40 H 4.581967 8.525223 2.163095 9.987338 5.830069 41 H 5.641251 9.388978 2.141594 9.781059 5.299132 42 H 1.081186 6.863211 4.882301 8.275308 3.152559 43 H 7.558648 1.079931 9.797251 2.941660 8.489005 44 H 3.136003 8.552047 5.751025 8.775861 1.080514 45 H 9.163833 2.726648 11.317423 2.162043 9.695360 46 H 7.457082 4.031383 8.803731 2.146765 7.220755 47 H 10.970481 5.067831 13.169757 3.406303 11.140341 48 H 9.612591 5.890392 11.101031 3.406751 9.088418 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805414 6.152854 8.075671 7.531880 8.391886 33 H 5.793950 4.974034 6.893696 6.218436 7.075078 34 H 7.004453 6.441792 8.237013 7.763137 8.570180 35 H 6.184702 4.663346 7.125247 5.846761 6.979258 36 H 7.651418 6.350110 8.709236 7.585755 8.679477 37 H 6.461353 5.534593 7.555040 6.775378 7.690676 38 H 6.962711 5.268634 7.825768 6.358747 7.562019 39 H 8.745070 6.945775 9.631630 8.025420 9.311110 40 H 11.158242 10.231459 12.394069 11.563458 12.578618 41 H 11.162332 9.422301 12.094420 10.502079 11.793536 42 H 9.289224 8.602847 10.445399 9.838500 10.693807 43 H 2.915830 4.304332 4.246504 5.302460 5.276729 44 H 9.947860 8.450127 10.721546 9.342896 10.443869 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400776 3.328660 0.000000 34 H 9.948912 2.561724 1.782501 0.000000 35 H 8.227836 3.061641 4.270741 4.700122 0.000000 36 H 9.964098 2.502124 4.748382 4.521423 1.777446 37 H 9.003275 2.487970 4.909416 4.831385 1.774742 38 H 8.742585 4.038741 2.568723 3.507330 3.451256 39 H 10.468104 4.301942 4.513875 4.670642 3.444752 40 H 13.943656 4.520844 6.127500 4.696105 6.452395 41 H 12.943714 5.786629 6.577095 6.217062 5.484001 42 H 12.002954 4.678398 3.636190 2.534511 6.707336 43 H 6.618758 5.166374 4.632637 5.208054 5.933091 44 H 11.474913 6.864968 4.778420 5.186550 7.124945 45 H 4.587305 6.825601 5.997873 7.008145 6.640111 46 H 4.600528 5.593203 4.470899 5.942157 3.822980 47 H 2.674482 8.950907 7.788109 9.076885 8.139960 48 H 2.673190 8.068386 6.704351 8.303127 6.075095 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964522 4.801579 0.000000 39 H 3.097192 4.633673 2.389006 0.000000 40 H 4.973730 6.199905 5.988067 4.955817 0.000000 41 H 4.461140 6.230687 4.723857 2.501635 4.297755 42 H 6.204820 6.991379 4.582107 5.345916 4.213241 43 H 6.842571 5.654554 6.600934 8.272240 9.366259 44 H 7.148840 8.296947 3.767698 4.597799 6.605405 45 H 7.951040 6.661120 7.482481 9.248833 11.197180 46 H 5.534222 4.945392 4.347671 5.924014 9.469615 47 H 9.689441 8.460537 8.859900 10.691183 13.301834 48 H 7.841347 7.199108 6.451495 8.004096 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127514 0.000000 43 H 10.431394 7.514569 0.000000 44 H 5.501822 4.169017 9.341496 0.000000 45 H 11.600510 9.311718 2.266639 10.393266 0.000000 46 H 8.400495 8.025043 4.774355 7.657000 4.295509 47 H 13.147521 11.272880 4.702305 11.668654 2.461120 48 H 10.446435 10.258352 6.322359 9.332924 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5910131226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000962 -0.000003113 -0.000001945 2 9 0.000000545 -0.000002439 -0.000000098 3 9 -0.000000355 0.000001249 0.000000684 4 8 -0.000000406 0.000001422 0.000000705 5 7 0.000000134 -0.000000993 0.000003379 6 7 -0.000000136 -0.000000209 -0.000001691 7 7 -0.000000246 0.000000355 0.000004604 8 7 -0.000000428 -0.000001271 0.000005385 9 7 -0.000000666 0.000002612 -0.000001160 10 6 -0.000000232 0.000000061 0.000000217 11 6 0.000000260 -0.000000550 -0.000001592 12 6 0.000000069 -0.000001344 0.000001483 13 6 -0.000000054 0.000000276 0.000000395 14 6 -0.000000033 0.000001090 -0.000002690 15 6 0.000000471 -0.000001092 -0.000001722 16 6 0.000000271 -0.000000813 -0.000000074 17 6 -0.000000296 0.000001946 0.000000952 18 6 0.000000299 -0.000001169 -0.000001722 19 6 0.000000210 -0.000000667 0.000000454 20 6 -0.000000491 0.000002296 0.000000751 21 6 0.000000336 -0.000002291 0.000003608 22 6 0.000000575 -0.000002766 -0.000001820 23 6 -0.000000327 0.000000967 0.000000647 24 6 0.000000313 -0.000000266 -0.000001618 25 6 -0.000000251 0.000000177 0.000004921 26 6 0.000000402 -0.000001108 -0.000002001 27 6 -0.000000208 0.000001332 -0.000001142 28 6 0.000000157 -0.000000469 -0.000001757 29 6 -0.000000593 0.000002154 -0.000001210 30 6 -0.000000461 0.000001156 -0.000001263 31 6 0.000000217 0.000002347 -0.000001574 32 1 0.000000453 -0.000001436 -0.000001904 33 1 0.000000198 -0.000001489 0.000001561 34 1 0.000000559 -0.000002533 0.000001053 35 1 -0.000000313 0.000001966 -0.000002376 36 1 -0.000000149 0.000001477 -0.000002673 37 1 0.000000102 0.000000632 -0.000004013 38 1 -0.000000422 0.000001466 0.000001879 39 1 -0.000000737 0.000002956 0.000000838 40 1 0.000000301 -0.000001626 0.000000105 41 1 -0.000000829 0.000003497 0.000001031 42 1 0.000000490 -0.000003115 0.000003398 43 1 0.000000914 -0.000003763 -0.000002070 44 1 -0.000000627 0.000001115 0.000006253 45 1 0.000000669 -0.000002345 -0.000002507 46 1 -0.000000376 0.000001951 -0.000000795 47 1 0.000000377 -0.000000977 -0.000002280 48 1 -0.000000650 0.000003342 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000133 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 1.46D-11 DEPred=-1.94D-11 R=-7.49D-01 Trust test=-7.49D-01 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.98761924D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26997 0.73003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 -0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00001 -2.90086 D6 -0.82200 0.00000 0.00001 0.00000 0.00001 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 -0.00000 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00001 0.00000 -0.00001 -1.01977 D11 1.05771 -0.00000 -0.00001 0.00000 -0.00001 1.05770 D12 3.12697 -0.00000 -0.00001 0.00000 -0.00001 3.12696 D13 1.96672 -0.00000 -0.00003 -0.00000 -0.00003 1.96670 D14 -2.23900 -0.00000 -0.00003 -0.00000 -0.00003 -2.23902 D15 -0.16974 -0.00000 -0.00003 -0.00000 -0.00003 -0.16976 D16 -0.01977 0.00000 -0.00000 0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00001 0.00000 0.00001 -3.01910 D19 0.12974 0.00000 0.00001 0.00000 0.00001 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00001 0.00000 -0.00001 -0.92972 D31 1.22383 -0.00000 -0.00001 0.00000 -0.00001 1.22382 D32 -3.00988 -0.00000 -0.00001 0.00000 -0.00001 -3.00989 D33 -2.99580 -0.00000 -0.00001 0.00000 -0.00001 -2.99581 D34 -0.84226 -0.00000 -0.00001 0.00000 -0.00001 -0.84227 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00001 1.20721 D36 1.16423 -0.00000 -0.00001 0.00000 -0.00001 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00001 -2.96542 D38 -0.91594 -0.00000 -0.00001 0.00000 -0.00001 -0.91594 D39 1.29037 -0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 -0.00000 1.25925 D48 -3.04298 -0.00000 -0.00001 0.00000 -0.00001 -3.04299 D49 0.09975 -0.00000 -0.00001 0.00000 -0.00001 0.09974 D50 1.18183 -0.00000 -0.00001 0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00001 0.00000 -0.00001 -1.95863 D52 -0.93700 -0.00000 -0.00001 0.00000 -0.00001 -0.93700 D53 2.20573 -0.00000 -0.00001 0.00000 -0.00001 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 -0.00001 0.00000 -0.00001 -1.28326 D65 -2.25644 -0.00000 -0.00001 0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 -0.00001 0.00000 -0.00001 0.88159 D67 -0.17300 -0.00000 -0.00001 0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00001 0.00000 -0.00001 2.96504 D69 0.00754 0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95749 0.00000 -0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 -0.00000 -0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 -0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 -0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 -0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.156090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549772 2.613158 2 9 0 -3.555808 -0.925778 1.739883 3 9 0 -6.938352 -0.987065 -1.492560 4 8 0 -0.783351 0.307715 -1.220965 5 7 0 -2.204889 2.004743 0.785061 6 7 0 1.569473 -1.036505 0.238548 7 7 0 -1.995507 2.742860 -0.324596 8 7 0 -3.831065 3.466073 0.764893 9 7 0 8.697605 0.778790 -1.731841 10 6 0 -1.506804 -0.179100 -0.116111 11 6 0 -0.867424 -1.537316 0.291548 12 6 0 -1.388674 0.834269 1.047757 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783726 -2.490945 -0.902945 15 6 0 0.499033 -1.348832 0.899829 16 6 0 -3.934696 -0.765128 0.452714 17 6 0 -3.419991 -0.236711 -1.803083 18 6 0 2.669534 -0.932281 1.066360 19 6 0 -5.270005 -0.969417 0.152024 20 6 0 -4.751629 -0.432632 -2.158581 21 6 0 -3.307943 2.438366 1.413197 22 6 0 2.416824 -1.173168 2.389461 23 6 0 -5.651477 -0.795727 -1.169782 24 6 0 3.974364 -0.574139 0.479066 25 6 0 -2.994500 3.608085 -0.292227 26 6 0 5.158472 -0.666098 1.222941 27 6 0 4.034980 -0.132621 -0.849038 28 6 0 6.375832 -0.316987 0.660363 29 6 0 5.247864 0.217501 -1.423047 30 6 0 6.421634 0.126963 -0.666855 31 6 0 7.682351 0.488003 -1.256639 32 1 0 -1.519060 -1.968851 1.058447 33 1 0 -0.344502 1.144790 1.133303 34 1 0 -1.720159 0.407367 1.994166 35 1 0 -0.125941 -2.073301 -1.665880 36 1 0 -1.773976 -2.651235 -1.335293 37 1 0 -0.383420 -3.454985 -0.582200 38 1 0 -1.027225 1.242329 -1.341106 39 1 0 -2.694796 0.040885 -2.558926 40 1 0 -5.980316 -1.250629 0.919216 41 1 0 -5.092953 -0.308914 -3.179132 42 1 0 -3.676139 1.985229 2.323176 43 1 0 3.096204 -1.142911 3.228376 44 1 0 -3.115926 4.364878 -1.053824 45 1 0 5.135629 -1.024029 2.246408 46 1 0 3.118268 -0.065539 -1.422781 47 1 0 7.289904 -0.391359 1.238468 48 1 0 5.291615 0.561344 -2.450351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530784 4.239651 6.295574 0.000000 5 N 4.975749 3.365207 6.045175 2.987442 0.000000 6 N 2.561234 5.341796 8.682296 3.077806 4.877876 7 N 5.885707 4.489490 6.301444 2.864041 1.349073 8 N 7.045475 4.507186 5.880626 4.817407 2.186399 9 N 9.345099 12.849301 15.737173 9.506389 11.256204 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351534 2.387238 3.818186 12 C 3.569931 2.876330 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953123 4.137479 6.363075 2.816671 5.008021 15 C 1.744472 4.162500 7.821067 2.981011 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282510 17 C 6.219883 3.611906 3.610861 2.754474 3.633054 18 C 2.534955 6.261674 9.942964 4.323409 5.697827 19 C 6.537327 2.337022 2.342722 4.862739 4.317558 20 C 7.374199 4.107457 2.352176 4.144209 4.592572 21 C 5.820736 3.389045 5.775541 4.225168 1.341384 22 C 1.715217 6.012944 10.130352 5.046713 5.833819 23 C 7.481095 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643089 11.097080 5.128707 6.702793 25 C 7.009253 5.000045 6.173344 4.079727 2.086802 26 C 4.698244 8.733461 12.402020 6.498173 7.845012 27 C 4.972982 8.059260 11.025344 4.852684 6.795187 28 C 6.073532 10.008670 13.503762 7.428564 8.890149 29 C 6.290370 9.424217 12.245802 6.035274 7.975807 30 C 6.755829 10.317462 13.431756 7.228522 8.947123 31 C 8.189495 11.716405 14.696817 8.467697 10.209141 32 H 2.789256 2.387614 6.069618 3.304503 4.041602 33 H 3.266069 3.868808 7.410723 2.536899 2.078901 34 H 3.218261 2.282881 6.428937 3.350314 2.061191 35 H 4.400733 4.967899 6.900644 2.509856 5.192261 36 H 4.818384 3.950802 5.428165 3.122466 5.134171 37 H 3.891541 4.674720 7.063039 3.837432 5.915724 38 H 5.159533 4.537280 6.319379 0.973350 2.547303 39 H 6.419172 4.489492 4.494617 2.348395 3.908836 40 H 6.954878 2.580167 2.608440 5.832431 4.986913 41 H 8.326442 5.190380 2.590350 4.773606 5.422984 42 H 5.678572 2.971308 5.834073 4.872700 2.128557 43 H 2.451321 6.819973 11.090709 6.078807 6.631673 44 H 7.964979 5.999111 6.591413 4.682885 3.127576 45 H 4.423837 8.706739 12.639710 6.987886 8.074168 46 H 4.905134 7.435439 10.098994 3.924625 6.123449 47 H 6.774302 10.870441 14.500229 8.468469 9.802957 48 H 7.116546 9.901843 12.364749 6.203300 8.291493 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050962 2.253730 0.000000 9 N 7.614984 10.962689 13.054606 0.000000 10 C 3.213162 2.969874 4.411989 10.375842 0.000000 11 C 2.488390 4.469017 5.834477 10.047299 1.555552 12 C 3.592388 2.427822 3.601621 10.462421 1.547728 13 C 4.647825 3.293979 4.151081 11.798479 1.531824 14 C 2.992649 5.403297 6.895942 10.063491 2.546875 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082971 4.243967 12.912436 2.561572 17 C 5.450017 3.618414 4.524830 12.160281 2.551367 18 C 1.380677 6.099511 7.854565 6.862604 4.405374 19 C 6.840355 4.972978 4.703162 14.202088 3.854631 20 C 6.787284 4.587315 4.959238 13.510424 3.842506 21 C 6.102763 2.198893 1.322927 12.521127 3.526190 22 C 2.315838 6.493847 7.949710 7.761667 4.760349 23 C 7.360943 5.157718 5.021932 14.446146 4.320736 24 C 2.460718 6.876607 8.793733 5.387720 5.527522 25 C 6.533284 1.321987 1.355548 12.115391 4.072718 26 C 3.739939 8.074360 9.904364 4.831552 6.815874 27 C 2.842283 6.701508 8.799434 4.832192 5.590234 28 C 4.878188 8.967281 10.885918 3.509130 7.921987 29 C 4.226581 7.749223 9.887732 3.508719 6.891365 30 C 5.071181 8.820903 10.877380 2.595980 7.953435 31 C 6.475105 9.980683 12.062929 1.158064 9.283664 32 H 3.328744 4.933562 5.913538 10.941456 2.140781 33 H 3.036764 2.721234 4.204783 9.492244 2.159784 34 H 3.998579 3.302576 3.914425 11.070270 2.200621 35 H 2.752494 5.337577 7.093748 9.273280 2.810082 36 H 4.032738 5.492435 6.787035 11.026165 2.769338 37 H 3.215038 6.409249 7.848692 10.085214 3.494375 38 H 3.798847 2.054862 4.152323 9.743709 1.936768 39 H 5.212545 3.575179 4.906199 11.446194 2.725264 40 H 7.583434 5.777000 5.185593 15.052840 4.715123 41 H 7.523154 5.201526 5.603411 13.908890 4.717988 42 H 6.402578 3.226334 2.155260 13.077010 3.916689 43 H 3.358764 7.324503 8.677473 7.724789 5.770807 44 H 7.266233 2.101917 2.151048 12.364435 4.910837 45 H 4.092569 8.464787 10.136938 5.635981 7.100516 46 H 2.470133 5.936650 8.096384 5.651319 4.807450 47 H 5.842891 9.923978 11.780492 3.489070 8.902921 48 H 4.861856 7.898101 10.099432 3.487736 7.226025 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839905 4.494283 17 C 3.548894 3.660675 1.395495 3.583534 4.888895 18 C 3.671031 4.426070 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853319 5.829663 20 C 4.723400 4.816131 2.436818 4.643009 6.145140 21 C 4.797945 2.527898 3.431192 6.002857 5.394394 22 C 3.914093 4.506860 6.162547 4.777027 2.434704 23 C 5.056936 5.074037 2.788912 5.161392 6.512909 24 C 4.940221 5.573975 7.020011 5.312581 3.585404 25 C 5.598250 3.473944 4.010394 6.516032 6.180356 26 C 6.159377 6.719145 8.317386 6.569564 4.720265 27 C 5.225674 5.826554 7.025383 5.365121 4.128029 28 C 7.354589 7.858945 9.422855 7.643906 5.971500 29 C 6.589079 7.108369 8.299668 6.632214 5.513669 30 C 7.537820 8.027521 9.414132 7.669837 6.301561 31 C 8.921740 9.365556 10.722733 8.981853 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034241 35 H 2.160695 4.172803 3.509392 1.090494 2.738304 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735667 3.917088 2.133652 3.578355 4.908650 40 H 5.159246 5.044453 3.426079 5.644750 6.480122 41 H 5.604435 5.735429 3.423563 5.339637 6.999262 42 H 4.942137 2.860751 3.752301 6.229771 5.529371 43 H 4.948824 5.364556 7.159266 5.825707 3.494257 44 H 6.457684 4.457044 4.797590 7.243220 7.037839 45 H 6.334160 6.888873 8.583803 6.863602 4.839090 46 H 4.581571 5.217829 6.174405 4.623676 3.728506 47 H 8.291674 8.766769 10.410583 8.612630 6.866393 48 H 7.060888 7.545695 8.551016 6.972854 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402605 4.184859 6.871083 4.129556 4.804629 22 C 6.652766 7.247260 1.368387 8.008432 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911410 7.745873 1.475047 9.258595 9.117027 25 C 4.534744 4.152853 7.385253 5.131161 4.785204 26 C 9.126268 9.106658 2.508024 10.487707 10.473743 27 C 8.100023 7.516490 2.484482 9.396015 8.888724 28 C 10.322352 10.101146 3.778898 11.675171 11.479557 29 C 9.423558 8.688063 3.763899 10.701177 10.047564 30 C 10.454800 9.913670 4.266649 11.771451 11.286284 31 C 11.808811 11.139381 5.704549 13.109994 12.500598 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123164 4.470966 3.661027 5.449162 5.722545 34 H 2.941937 4.209913 4.682401 4.229709 5.209675 35 H 4.550426 3.773944 4.072068 5.566393 4.932701 36 H 3.379805 2.959412 5.335496 4.154858 3.803475 37 H 4.573614 4.590055 4.289792 5.531352 5.540835 38 H 3.962457 2.850668 4.918419 5.012229 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336157 4.693468 7.096409 3.998031 5.204698 43 H 7.568393 8.282365 2.213758 8.915576 9.545275 44 H 5.408975 4.672094 8.125677 5.877826 5.187689 45 H 9.249604 9.498257 2.735426 10.614455 10.840275 46 H 7.331522 6.551546 2.673655 8.582549 7.912740 47 H 11.258275 11.134486 4.655109 12.620057 12.511601 48 H 9.762794 8.771996 4.633949 10.984690 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838803 0.000000 23 C 4.756394 8.826559 0.000000 24 C 7.935981 2.536607 9.768553 0.000000 25 C 2.091640 7.702873 5.217584 8.164004 0.000000 26 C 9.019650 3.022337 11.072349 1.401398 9.329273 27 C 8.102234 3.766834 9.714424 1.400883 7.982262 28 C 10.096248 4.404154 12.175171 2.421992 10.203761 29 C 9.283230 4.948127 10.949265 2.422092 8.983951 30 C 10.214395 5.202875 12.118758 2.791740 10.046001 31 C 11.476868 6.616594 13.395763 4.229655 11.165131 32 H 4.769645 4.230353 4.839224 5.697246 5.924817 33 H 3.245561 3.817824 6.101949 4.694182 3.888759 34 H 2.642639 4.446231 5.187799 5.973815 4.134748 35 H 6.321470 4.870491 5.692965 4.864235 6.511044 36 H 5.984253 5.798386 4.301781 6.375707 6.461946 37 H 6.875030 4.677481 5.930374 5.330652 7.535834 38 H 3.770724 5.622564 5.056355 5.623921 3.250711 39 H 4.679917 7.217279 3.372181 7.354274 4.237059 40 H 4.581952 8.525232 2.163095 9.987344 5.830077 41 H 5.641214 9.388978 2.141594 9.781053 5.299114 42 H 1.081186 6.863240 4.882256 8.275343 3.152559 43 H 7.558672 1.079931 9.797257 2.941661 8.489009 44 H 3.136003 8.552046 5.751027 8.775868 1.080514 45 H 9.163860 2.726648 11.317426 2.162044 9.695367 46 H 7.457111 4.031384 8.803727 2.146765 7.220776 47 H 10.970516 5.067831 13.169757 3.406303 11.140356 48 H 9.612628 5.890393 11.101025 3.406751 9.088445 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391885 33 H 5.793969 4.974064 6.893719 6.218468 7.075107 34 H 7.004475 6.441818 8.237037 7.763165 8.570207 35 H 6.184701 4.663339 7.125244 5.846753 6.979252 36 H 7.651415 6.350104 8.709232 7.585748 8.679471 37 H 6.461346 5.534579 7.555031 6.775362 7.690662 38 H 6.962706 5.268638 7.825766 6.358752 7.562021 39 H 8.745065 6.945769 9.631624 8.025413 9.311103 40 H 11.158249 10.231462 12.394075 11.563461 12.578623 41 H 11.162327 9.422292 12.094413 10.502068 11.793526 42 H 9.289263 8.602883 10.445443 9.838540 10.693852 43 H 2.915831 4.304333 4.246505 5.302461 5.276731 44 H 9.947866 8.450142 10.721556 9.342914 10.443885 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400807 3.328655 0.000000 34 H 9.948941 2.561722 1.782501 0.000000 35 H 8.227830 3.061641 4.270749 4.700125 0.000000 36 H 9.964092 2.502123 4.748385 4.521419 1.777446 37 H 9.003260 2.487971 4.909419 4.831386 1.774742 38 H 8.742589 4.038741 2.568720 3.507329 3.451259 39 H 10.468097 4.301951 4.513872 4.670639 3.444754 40 H 13.943660 4.520844 6.127501 4.696106 6.452381 41 H 12.943703 5.786638 6.577092 6.217058 5.483995 42 H 12.003002 4.678384 3.636199 2.534513 6.707320 43 H 6.618760 5.166375 4.632641 5.208069 5.933092 44 H 11.474933 6.864969 4.778419 5.186551 7.124940 45 H 4.587305 6.825601 5.997884 7.008163 6.640112 46 H 4.600529 5.593202 4.470932 5.942183 3.822970 47 H 2.674482 8.950906 7.788129 9.076908 8.139958 48 H 2.673190 8.068385 6.704386 8.303156 6.075085 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801581 0.000000 39 H 3.097208 4.633682 2.389005 0.000000 40 H 4.973711 6.199894 5.988071 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297755 42 H 6.204790 6.991362 4.582097 5.345880 4.213207 43 H 6.842570 5.654552 6.600924 8.272237 9.366271 44 H 7.148839 8.296944 3.767694 4.597782 6.605418 45 H 7.951039 6.661117 7.482474 9.248829 11.197188 46 H 5.534215 4.945376 4.347678 5.924007 9.469616 47 H 9.689437 8.460528 8.859897 10.691177 13.301842 48 H 7.841339 7.199091 6.451504 8.004088 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127467 0.000000 43 H 10.431395 7.514604 0.000000 44 H 5.501809 4.169017 9.341495 0.000000 45 H 11.600507 9.311755 2.266638 10.393268 0.000000 46 H 8.400485 8.025074 4.774356 7.657016 4.295509 47 H 13.147514 11.272926 4.702305 11.668663 2.461120 48 H 10.446422 10.258393 6.322361 9.332947 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908827299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 4.75D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000768 -0.000003136 -0.000001982 2 9 0.000000535 -0.000002420 -0.000000073 3 9 -0.000000280 0.000001277 0.000000726 4 8 -0.000000345 0.000001391 0.000000679 5 7 0.000000105 -0.000001145 0.000003125 6 7 0.000000165 -0.000000165 -0.000001541 7 7 -0.000000351 0.000000264 0.000003852 8 7 -0.000000002 -0.000001239 0.000005359 9 7 -0.000000512 0.000002743 -0.000001219 10 6 0.000000047 0.000000021 0.000000245 11 6 0.000000212 -0.000000464 -0.000001541 12 6 0.000000230 -0.000001468 0.000001482 13 6 -0.000000027 0.000000376 0.000000413 14 6 -0.000000049 0.000001022 -0.000002733 15 6 0.000000322 -0.000001112 -0.000001666 16 6 0.000000114 -0.000000893 0.000000271 17 6 -0.000000524 0.000001931 0.000000612 18 6 0.000000377 -0.000001112 -0.000001768 19 6 0.000000079 -0.000000604 0.000000272 20 6 -0.000000542 0.000002248 0.000000850 21 6 0.000000040 -0.000001925 0.000003980 22 6 0.000000720 -0.000002763 -0.000002002 23 6 -0.000000243 0.000000995 0.000000576 24 6 0.000000163 -0.000000311 -0.000001617 25 6 -0.000000314 0.000000074 0.000005337 26 6 0.000000317 -0.000001128 -0.000002079 27 6 -0.000000216 0.000001307 -0.000001069 28 6 0.000000192 -0.000000365 -0.000001919 29 6 -0.000000417 0.000002118 -0.000001022 30 6 -0.000000210 0.000001268 -0.000001418 31 6 -0.000000327 0.000002107 -0.000001329 32 1 0.000000413 -0.000001429 -0.000001897 33 1 0.000000215 -0.000001431 0.000001590 34 1 0.000000476 -0.000002598 0.000001084 35 1 -0.000000282 0.000002006 -0.000002394 36 1 -0.000000162 0.000001474 -0.000002674 37 1 0.000000103 0.000000663 -0.000004012 38 1 -0.000000466 0.000001539 0.000001906 39 1 -0.000000661 0.000002904 0.000000861 40 1 0.000000338 -0.000001593 0.000000143 41 1 -0.000000798 0.000003473 0.000001076 42 1 0.000000475 -0.000003137 0.000003508 43 1 0.000000932 -0.000003737 -0.000002091 44 1 -0.000000601 0.000001018 0.000006264 45 1 0.000000671 -0.000002381 -0.000002495 46 1 -0.000000363 0.000001956 -0.000000794 47 1 0.000000364 -0.000000989 -0.000002281 48 1 -0.000000678 0.000003373 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000023 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -1.14D-11 DEPred=-6.16D-11 R= 1.85D-01 Trust test= 1.85D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-7.09291934D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96670 0.00000 0.00000 0.00001 0.00001 1.96671 D14 -2.23902 0.00000 0.00000 0.00001 0.00001 -2.23901 D15 -0.16976 0.00000 0.00000 0.00001 0.00001 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00989 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18417 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.010490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758479 -1.549774 2.613155 2 9 0 -3.555808 -0.925774 1.739884 3 9 0 -6.938354 -0.987070 -1.492556 4 8 0 -0.783353 0.307712 -1.220970 5 7 0 -2.204886 2.004743 0.785058 6 7 0 1.569472 -1.036506 0.238547 7 7 0 -1.995510 2.742856 -0.324604 8 7 0 -3.831052 3.466084 0.764902 9 7 0 8.697604 0.778794 -1.731835 10 6 0 -1.506805 -0.179102 -0.116115 11 6 0 -0.867425 -1.537318 0.291545 12 6 0 -1.388672 0.834268 1.047752 13 6 0 -2.976217 -0.397398 -0.489825 14 6 0 -0.783726 -2.490947 -0.902947 15 6 0 0.499032 -1.348834 0.899827 16 6 0 -3.934697 -0.765127 0.452715 17 6 0 -3.419993 -0.236716 -1.803084 18 6 0 2.669532 -0.932282 1.066360 19 6 0 -5.270006 -0.969417 0.152026 20 6 0 -4.751632 -0.432639 -2.158580 21 6 0 -3.307931 2.438375 1.413204 22 6 0 2.416821 -1.173169 2.389460 23 6 0 -5.651479 -0.795730 -1.169779 24 6 0 3.974363 -0.574138 0.479067 25 6 0 -2.994497 3.608088 -0.292226 26 6 0 5.158470 -0.666100 1.222941 27 6 0 4.034979 -0.132616 -0.849036 28 6 0 6.375831 -0.316988 0.660365 29 6 0 5.247863 0.217507 -1.423044 30 6 0 6.421633 0.126966 -0.666851 31 6 0 7.682351 0.488007 -1.256634 32 1 0 -1.519061 -1.968852 1.058444 33 1 0 -0.344499 1.144788 1.133296 34 1 0 -1.720155 0.407366 1.994162 35 1 0 -0.125940 -2.073304 -1.665882 36 1 0 -1.773976 -2.651237 -1.335297 37 1 0 -0.383421 -3.454988 -0.582202 38 1 0 -1.027229 1.242325 -1.341113 39 1 0 -2.694799 0.040877 -2.558929 40 1 0 -5.980316 -1.250627 0.919219 41 1 0 -5.092957 -0.308923 -3.179132 42 1 0 -3.676120 1.985243 2.323188 43 1 0 3.096201 -1.142912 3.228375 44 1 0 -3.115926 4.364880 -1.053825 45 1 0 5.135627 -1.024034 2.246407 46 1 0 3.118267 -0.065531 -1.422779 47 1 0 7.289902 -0.391363 1.238470 48 1 0 5.291615 0.561353 -2.450346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530786 4.239652 6.295574 0.000000 5 N 4.975748 3.365206 6.045178 2.987443 0.000000 6 N 2.561234 5.341794 8.682296 3.077808 4.877873 7 N 5.885708 4.489486 6.301441 2.864040 1.349073 8 N 7.045471 4.507190 5.880648 4.817413 2.186399 9 N 9.345099 12.849299 15.737176 9.506391 11.256198 10 C 3.802521 2.863680 5.661195 1.407507 2.463454 11 C 2.834359 3.114334 6.351533 2.387238 3.818187 12 C 3.569930 2.876330 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826757 14 C 3.953123 4.137482 6.363075 2.816670 5.008022 15 C 1.744472 4.162499 7.821066 2.981013 4.309387 16 C 5.225809 1.351358 3.585428 3.726013 3.282511 17 C 6.219882 3.611907 3.610861 2.754474 3.633057 18 C 2.534955 6.261671 9.942963 4.323411 5.697823 19 C 6.537324 2.337022 2.342722 4.862739 4.317559 20 C 7.374197 4.107457 2.352176 4.144209 4.592575 21 C 5.820731 3.389050 5.775559 4.225173 1.341384 22 C 1.715217 6.012940 10.130350 5.046715 5.833816 23 C 7.481092 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643087 11.097081 5.128708 6.702788 25 C 7.009252 5.000044 6.173352 4.079731 2.086802 26 C 4.698244 8.733458 12.402020 6.498175 7.845009 27 C 4.972982 8.059258 11.025345 4.852685 6.795180 28 C 6.073532 10.008667 13.503762 7.428566 8.890145 29 C 6.290370 9.424214 12.245804 6.035275 7.975800 30 C 6.755828 10.317459 13.431758 7.228524 8.947118 31 C 8.189495 11.716403 14.696820 8.467699 10.209135 32 H 2.789255 2.387615 6.069615 3.304503 4.041603 33 H 3.266069 3.868808 7.410724 2.536899 2.078901 34 H 3.218257 2.282880 6.428938 3.350314 2.061191 35 H 4.400732 4.967902 6.900647 2.509855 5.192262 36 H 4.818384 3.950807 5.428166 3.122463 5.134173 37 H 3.891540 4.674724 7.063038 3.837431 5.915724 38 H 5.159536 4.537279 6.319377 0.973350 2.547304 39 H 6.419171 4.489492 4.494617 2.348395 3.908840 40 H 6.954874 2.580167 2.608440 5.832431 4.986913 41 H 8.326440 5.190380 2.590350 4.773606 5.422988 42 H 5.678565 2.971320 5.834099 4.872707 2.128557 43 H 2.451321 6.819969 11.090706 6.078810 6.631670 44 H 7.964979 5.999110 6.591419 4.682888 3.127575 45 H 4.423837 8.706736 12.639708 6.987889 8.074167 46 H 4.905134 7.435437 10.098997 3.924625 6.123442 47 H 6.774302 10.870438 14.500229 8.468471 9.802954 48 H 7.116546 9.901841 12.364753 6.203301 8.291486 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614984 10.962688 13.054595 0.000000 10 C 3.213162 2.969872 4.411995 10.375841 0.000000 11 C 2.488391 4.469016 5.834482 10.047299 1.555552 12 C 3.592384 2.427823 3.601622 10.462416 1.547728 13 C 4.647825 3.293976 4.151093 11.798480 1.531824 14 C 2.992650 5.403295 6.895951 10.063493 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515015 4.082966 4.243978 12.912435 2.561572 17 C 5.450017 3.618412 4.524849 12.160284 2.551367 18 C 1.380676 6.099511 7.854558 6.862604 4.405373 19 C 6.840355 4.972974 4.703177 14.202089 3.854631 20 C 6.787285 4.587313 4.959260 13.510427 3.842506 21 C 6.102759 2.198893 1.322927 12.521116 3.526196 22 C 2.315838 6.493848 7.949703 7.761667 4.760348 23 C 7.360944 5.157714 5.021952 14.446149 4.320736 24 C 2.460718 6.876607 8.793725 5.387720 5.527522 25 C 6.533283 1.321987 1.355548 12.115387 4.072721 26 C 3.739938 8.074362 9.904355 4.831552 6.815874 27 C 2.842283 6.701505 8.799425 4.832192 5.590233 28 C 4.878188 8.967283 10.885909 3.509130 7.921987 29 C 4.226581 7.749220 9.887723 3.508719 6.891364 30 C 5.071181 8.820902 10.877370 2.595980 7.953435 31 C 6.475105 9.980682 12.062918 1.158064 9.283663 32 H 3.328745 4.933560 5.913544 10.941457 2.140781 33 H 3.036759 2.721237 4.204781 9.492237 2.159784 34 H 3.998575 3.302576 3.914424 11.070263 2.200621 35 H 2.752494 5.337575 7.093756 9.273282 2.810083 36 H 4.032739 5.492432 6.787047 11.026166 2.769338 37 H 3.215039 6.409248 7.848700 10.085216 3.494375 38 H 3.798849 2.054861 4.152328 9.743712 1.936767 39 H 5.212546 3.575179 4.906217 11.446198 2.725264 40 H 7.583434 5.776996 5.185606 15.052840 4.715123 41 H 7.523155 5.201525 5.603436 13.908895 4.717988 42 H 6.402572 3.226334 2.155260 13.076995 3.916697 43 H 3.358764 7.324505 8.677464 7.724789 5.770806 44 H 7.266233 2.101917 2.151048 12.364433 4.910839 45 H 4.092569 8.464791 10.136930 5.635981 7.100516 46 H 2.470134 5.936645 8.096375 5.651319 4.807449 47 H 5.842891 9.923982 11.780483 3.489070 8.902921 48 H 4.861856 7.898096 10.099423 3.487736 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839908 4.494282 17 C 3.548893 3.660676 1.395495 3.583533 4.888895 18 C 3.671031 4.426066 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853322 5.829662 20 C 4.723399 4.816132 2.436818 4.643008 6.145140 21 C 4.797950 2.527898 3.431204 6.002865 5.394392 22 C 3.914093 4.506857 6.162546 4.777027 2.434704 23 C 5.056935 5.074038 2.788912 5.161393 6.512908 24 C 4.940221 5.573971 7.020011 5.312582 3.585403 25 C 5.598252 3.473945 4.010398 6.516035 6.180357 26 C 6.159377 6.719142 8.317386 6.569564 4.720264 27 C 5.225674 5.826548 7.025384 5.365123 4.128029 28 C 7.354589 7.858941 9.422856 7.643906 5.971500 29 C 6.589079 7.108363 8.299669 6.632216 5.513669 30 C 7.537820 8.027516 9.414133 7.669838 6.301561 31 C 8.921741 9.365551 10.722733 8.981855 7.721682 32 H 1.094982 2.806172 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642764 34 H 2.721736 1.089870 2.897504 4.203613 3.034238 35 H 2.160695 4.172802 3.509395 1.090494 2.738304 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722319 38 H 3.227619 2.450271 2.685504 3.766776 3.750385 39 H 3.735666 3.917089 2.133652 3.578353 4.908650 40 H 5.159247 5.044453 3.426079 5.644753 6.480121 41 H 5.604433 5.735431 3.423563 5.339636 6.999261 42 H 4.942143 2.860752 3.752317 6.229781 5.529369 43 H 4.948824 5.364554 7.159265 5.825707 3.494257 44 H 6.457686 4.457045 4.797593 7.243223 7.037840 45 H 6.334159 6.888871 8.583802 6.863600 4.839090 46 H 4.581572 5.217822 6.174405 4.623680 3.728506 47 H 8.291674 8.766766 10.410584 8.612630 6.866393 48 H 7.060889 7.545688 8.551017 6.972858 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634782 6.767558 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402617 4.184875 6.871076 4.129571 4.804647 22 C 6.652764 7.247260 1.368387 8.008430 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745875 1.475047 9.258594 9.117028 25 C 4.534746 4.152861 7.385251 5.131165 4.785214 26 C 9.126267 9.106659 2.508024 10.487706 10.473745 27 C 8.100022 7.516492 2.484482 9.396016 8.888726 28 C 10.322351 10.101148 3.778898 11.675170 11.479558 29 C 9.423558 8.688065 3.763899 10.701178 10.047567 30 C 10.454800 9.913673 4.266649 11.771451 11.286287 31 C 11.808811 11.139384 5.704548 13.109995 12.500601 32 H 2.766072 3.847360 4.314957 3.986233 4.812350 33 H 4.123164 4.470967 3.661022 5.449162 5.722547 34 H 2.941937 4.209913 4.682395 4.229709 5.209676 35 H 4.550429 3.773945 4.072068 5.566397 4.932703 36 H 3.379809 2.959410 5.335496 4.154862 3.803474 37 H 4.573616 4.590054 4.289793 5.531353 5.540833 38 H 3.962455 2.850666 4.918423 5.012227 4.164725 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336176 4.693488 7.096398 3.998054 5.204721 43 H 7.568391 8.282365 2.213758 8.915573 9.545274 44 H 5.408976 4.672101 8.125676 5.877828 5.187697 45 H 9.249602 9.498257 2.735426 10.614454 10.840275 46 H 7.331522 6.551549 2.673655 8.582549 7.912742 47 H 11.258274 11.134488 4.655109 12.620056 12.511603 48 H 9.762794 8.772000 4.633949 10.984691 10.096532 21 22 23 24 25 21 C 0.000000 22 C 6.838795 0.000000 23 C 4.756412 8.826557 0.000000 24 C 7.935971 2.536607 9.768553 0.000000 25 C 2.091640 7.702871 5.217592 8.164001 0.000000 26 C 9.019640 3.022337 11.072349 1.401398 9.329271 27 C 8.102225 3.766834 9.714425 1.400883 7.982258 28 C 10.096238 4.404154 12.175171 2.421992 10.203759 29 C 9.283219 4.948127 10.949267 2.422092 8.983946 30 C 10.214385 5.202875 12.118760 2.791740 10.045997 31 C 11.476857 6.616593 13.395765 4.229656 11.165127 32 H 4.769650 4.230353 4.839222 5.697246 5.924819 33 H 3.245557 3.817822 6.101950 4.694176 3.888759 34 H 2.642639 4.446226 5.187800 5.973809 4.134747 35 H 6.321477 4.870491 5.692968 4.864236 6.511049 36 H 5.984264 5.798386 4.301782 6.375708 6.461951 37 H 6.875037 4.677481 5.930373 5.330654 7.535837 38 H 3.770729 5.622568 5.056353 5.623924 3.250714 39 H 4.679932 7.217279 3.372181 7.354276 4.237069 40 H 4.581965 8.525229 2.163095 9.987342 5.830079 41 H 5.641233 9.388978 2.141594 9.781055 5.299126 42 H 1.081186 6.863228 4.882282 8.275331 3.152559 43 H 7.558662 1.079931 9.797255 2.941660 8.489007 44 H 3.136003 8.552045 5.751032 8.775867 1.080514 45 H 9.163852 2.726648 11.317425 2.162043 9.695367 46 H 7.457102 4.031384 8.803729 2.146765 7.220770 47 H 10.970506 5.067831 13.169758 3.406303 11.140354 48 H 9.612617 5.890393 11.101028 3.406751 9.088439 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531880 8.391885 33 H 5.793965 4.974055 6.893714 6.218459 7.075100 34 H 7.004470 6.441810 8.237032 7.763158 8.570201 35 H 6.184700 4.663342 7.125244 5.846755 6.979253 36 H 7.651415 6.350107 8.709232 7.585750 8.679472 37 H 6.461346 5.534583 7.555032 6.775367 7.690665 38 H 6.962711 5.268639 7.825770 6.358754 7.562024 39 H 8.745067 6.945772 9.631627 8.025416 9.311107 40 H 11.158247 10.231462 12.394073 11.563460 12.578622 41 H 11.162329 9.422295 12.094416 10.502073 11.793530 42 H 9.289249 8.602870 10.445428 9.838527 10.693837 43 H 2.915831 4.304333 4.246504 5.302461 5.276730 44 H 9.947867 8.450139 10.721556 9.342911 10.443883 45 H 1.084491 3.404088 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400800 3.328656 0.000000 34 H 9.948934 2.561722 1.782501 0.000000 35 H 8.227831 3.061641 4.270746 4.700124 0.000000 36 H 9.964093 2.502124 4.748384 4.521420 1.777446 37 H 9.003263 2.487971 4.909418 4.831386 1.774742 38 H 8.742592 4.038741 2.568722 3.507330 3.451259 39 H 10.468101 4.301948 4.513873 4.670640 3.444753 40 H 13.943660 4.520843 6.127501 4.696106 6.452384 41 H 12.943708 5.786635 6.577093 6.217059 5.483996 42 H 12.002987 4.678392 3.636194 2.534512 6.707329 43 H 6.618759 5.166375 4.632639 5.208064 5.933092 44 H 11.474931 6.864970 4.778419 5.186551 7.124944 45 H 4.587305 6.825600 5.997882 7.008159 6.640110 46 H 4.600529 5.593202 4.470922 5.942175 3.822974 47 H 2.674482 8.950906 7.788126 9.076903 8.139957 48 H 2.673190 8.068386 6.704377 8.303149 6.075089 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801581 0.000000 39 H 3.097203 4.633680 2.389004 0.000000 40 H 4.973716 6.199896 5.988070 4.955817 0.000000 41 H 4.461143 6.230689 4.723857 2.501634 4.297755 42 H 6.204805 6.991371 4.582102 5.345897 4.213229 43 H 6.842570 5.654553 6.600928 8.272238 9.366267 44 H 7.148842 8.296947 3.767697 4.597791 6.605418 45 H 7.951038 6.661116 7.482479 9.248830 11.197186 46 H 5.534218 4.945382 4.347678 5.924010 9.469616 47 H 9.689437 8.460528 8.859902 10.691180 13.301840 48 H 7.841342 7.199096 6.451505 8.004092 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127491 0.000000 43 H 10.431394 7.514589 0.000000 44 H 5.501819 4.169017 9.341494 0.000000 45 H 11.600508 9.311742 2.266639 10.393269 0.000000 46 H 8.400489 8.025064 4.774355 7.657012 4.295509 47 H 13.147517 11.272910 4.702305 11.668663 2.461120 48 H 10.446427 10.258380 6.322360 9.332943 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906269521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2829 2535. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000871 -0.000003176 -0.000001999 2 9 0.000000530 -0.000002418 -0.000000112 3 9 -0.000000347 0.000001279 0.000000705 4 8 -0.000000361 0.000001426 0.000000703 5 7 0.000000063 -0.000001145 0.000003212 6 7 0.000000049 -0.000000233 -0.000001631 7 7 -0.000000216 0.000000303 0.000004202 8 7 -0.000000185 -0.000001311 0.000005344 9 7 -0.000000538 0.000002729 -0.000001212 10 6 -0.000000128 0.000000025 0.000000274 11 6 0.000000209 -0.000000447 -0.000001550 12 6 0.000000179 -0.000001386 0.000001483 13 6 -0.000000109 0.000000328 0.000000392 14 6 -0.000000045 0.000001054 -0.000002716 15 6 0.000000367 -0.000001056 -0.000001668 16 6 0.000000207 -0.000000846 0.000000108 17 6 -0.000000379 0.000001912 0.000000813 18 6 0.000000313 -0.000001149 -0.000001711 19 6 0.000000161 -0.000000619 0.000000353 20 6 -0.000000534 0.000002270 0.000000794 21 6 0.000000242 -0.000002059 0.000003841 22 6 0.000000664 -0.000002755 -0.000001888 23 6 -0.000000266 0.000000972 0.000000629 24 6 0.000000198 -0.000000300 -0.000001642 25 6 -0.000000338 0.000000114 0.000005165 26 6 0.000000440 -0.000001126 -0.000002031 27 6 -0.000000192 0.000001340 -0.000001170 28 6 0.000000200 -0.000000332 -0.000002025 29 6 -0.000000328 0.000002113 -0.000001001 30 6 -0.000000196 0.000001266 -0.000001404 31 6 -0.000000401 0.000002088 -0.000001287 32 1 0.000000429 -0.000001437 -0.000001902 33 1 0.000000207 -0.000001439 0.000001587 34 1 0.000000510 -0.000002562 0.000001036 35 1 -0.000000289 0.000001991 -0.000002393 36 1 -0.000000148 0.000001478 -0.000002668 37 1 0.000000105 0.000000652 -0.000004017 38 1 -0.000000419 0.000001528 0.000001878 39 1 -0.000000699 0.000002913 0.000000854 40 1 0.000000320 -0.000001601 0.000000132 41 1 -0.000000819 0.000003490 0.000001044 42 1 0.000000458 -0.000003142 0.000003454 43 1 0.000000921 -0.000003734 -0.000002092 44 1 -0.000000617 0.000001057 0.000006246 45 1 0.000000658 -0.000002370 -0.000002477 46 1 -0.000000385 0.000001945 -0.000000796 47 1 0.000000333 -0.000000982 -0.000002276 48 1 -0.000000693 0.000003353 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000053 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -3.73D-11 DEPred=-2.01D-12 R= 1.85D+01 Trust test= 1.85D+01 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-5.80239537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981785D-03 Skip linear search -- no minimum in search direction. 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 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02899 -0.00000 0.00000 -0.00002 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00002 -0.00002 -1.01978 D11 1.05771 -0.00000 0.00000 -0.00002 -0.00002 1.05769 D12 3.12697 -0.00000 0.00000 -0.00002 -0.00002 3.12695 D13 1.96671 -0.00000 0.00000 -0.00004 -0.00004 1.96667 D14 -2.23901 -0.00000 0.00000 -0.00005 -0.00005 -2.23905 D15 -0.16975 -0.00000 0.00000 -0.00005 -0.00005 -0.16979 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00002 0.00002 -3.01909 D19 0.12975 0.00000 0.00000 0.00002 0.00002 0.12977 D20 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00001 -0.00001 -2.99582 D34 -0.84227 -0.00000 0.00000 -0.00001 -0.00001 -0.84228 D35 1.20721 -0.00000 0.00000 -0.00001 -0.00001 1.20720 D36 1.16423 0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00001 -0.00001 -2.96543 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 -0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00001 -0.00001 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00001 -0.00001 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96504 -0.00000 0.00000 -0.00001 -0.00001 2.96503 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.145733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758489 -1.549760 2.613164 2 9 0 -3.555812 -0.925793 1.739880 3 9 0 -6.938343 -0.987066 -1.492576 4 8 0 -0.783347 0.307728 -1.220949 5 7 0 -2.204900 2.004745 0.785073 6 7 0 1.569476 -1.036500 0.238552 7 7 0 -1.995503 2.742874 -0.324575 8 7 0 -3.831099 3.466049 0.764874 9 7 0 8.697609 0.778763 -1.731859 10 6 0 -1.506804 -0.179094 -0.116100 11 6 0 -0.867421 -1.537308 0.291557 12 6 0 -1.388683 0.834273 1.047772 13 6 0 -2.976213 -0.397392 -0.489821 14 6 0 -0.783723 -2.490936 -0.902936 15 6 0 0.499037 -1.348824 0.899836 16 6 0 -3.934696 -0.765135 0.452711 17 6 0 -3.419984 -0.236696 -1.803080 18 6 0 2.669538 -0.932276 1.066362 19 6 0 -5.270003 -0.969427 0.152014 20 6 0 -4.751621 -0.432619 -2.158584 21 6 0 -3.307977 2.438346 1.413183 22 6 0 2.416831 -1.173158 2.389464 23 6 0 -5.651470 -0.795725 -1.169791 24 6 0 3.974369 -0.574139 0.479064 25 6 0 -2.994510 3.608082 -0.292224 26 6 0 5.158477 -0.666094 1.222938 27 6 0 4.034984 -0.132632 -0.849044 28 6 0 6.375838 -0.316989 0.660356 29 6 0 5.247867 0.217484 -1.423058 30 6 0 6.421639 0.126950 -0.666865 31 6 0 7.682356 0.487983 -1.256654 32 1 0 -1.519055 -1.968845 1.058457 33 1 0 -0.344513 1.144797 1.133323 34 1 0 -1.720172 0.407368 1.994177 35 1 0 -0.125941 -2.073291 -1.665873 36 1 0 -1.773974 -2.651229 -1.335282 37 1 0 -0.383414 -3.454976 -0.582194 38 1 0 -1.027219 1.242342 -1.341086 39 1 0 -2.694787 0.040909 -2.558919 40 1 0 -5.980315 -1.250647 0.919201 41 1 0 -5.092941 -0.308893 -3.179136 42 1 0 -3.676188 1.985196 2.323150 43 1 0 3.096212 -1.142901 3.228377 44 1 0 -3.115929 4.364879 -1.053819 45 1 0 5.135636 -1.024015 2.246408 46 1 0 3.118272 -0.065553 -1.422787 47 1 0 7.289909 -0.391357 1.238461 48 1 0 5.291618 0.561318 -2.450364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445801 0.000000 3 F 8.741564 4.679107 0.000000 4 O 4.530777 4.239651 6.295574 0.000000 5 N 4.975750 3.365215 6.045172 2.987441 0.000000 6 N 2.561234 5.341799 8.682295 3.077803 4.877886 7 N 5.885701 4.489504 6.301456 2.864043 1.349073 8 N 7.045483 4.507182 5.880584 4.817394 2.186400 9 N 9.345100 12.849311 15.737167 9.506389 11.256229 10 C 3.802520 2.863678 5.661194 1.407507 2.463453 11 C 2.834360 3.114327 6.351535 2.387237 3.818187 12 C 3.569932 2.876333 6.369409 2.406403 1.450939 13 C 4.990437 2.363622 4.129372 2.416692 2.826754 14 C 3.953125 4.137466 6.363069 2.816674 5.008021 15 C 1.744473 4.162502 7.821069 2.981007 4.309393 16 C 5.225818 1.351358 3.585427 3.726012 3.282514 17 C 6.219886 3.611906 3.610862 2.754474 3.633046 18 C 2.534955 6.261681 9.942965 4.323404 5.697839 19 C 6.537336 2.337022 2.342722 4.862739 4.317559 20 C 7.374204 4.107456 2.352177 4.144209 4.592564 21 C 5.820746 3.389038 5.775503 4.225156 1.341385 22 C 1.715217 6.012953 10.130357 5.046706 5.833826 23 C 7.481102 3.588160 1.340464 4.991878 4.852111 24 C 3.980968 7.643097 11.097079 5.128703 6.702809 25 C 7.009252 5.000053 6.173333 4.079720 2.086802 26 C 4.698244 8.733470 12.402020 6.498168 7.845026 27 C 4.972983 8.059268 11.025339 4.852684 6.795209 28 C 6.073532 10.008680 13.503760 7.428560 8.890166 29 C 6.290371 9.424225 12.245795 6.035275 7.975831 30 C 6.755829 10.317471 13.431751 7.228521 8.947145 31 C 8.189495 11.716415 14.696812 8.467697 10.209165 32 H 2.789257 2.387608 6.069624 3.304503 4.041601 33 H 3.266065 3.868810 7.410721 2.536900 2.078901 34 H 3.218268 2.282884 6.428935 3.350314 2.061191 35 H 4.400734 4.967888 6.900633 2.509858 5.192262 36 H 4.818385 3.950784 5.428157 3.122473 5.134169 37 H 3.891543 4.674708 7.063036 3.837434 5.915723 38 H 5.159523 4.537283 6.319383 0.973350 2.547301 39 H 6.419173 4.489492 4.494617 2.348395 3.908826 40 H 6.954888 2.580167 2.608439 5.832431 4.986916 41 H 8.326447 5.190380 2.590350 4.773606 5.422974 42 H 5.678590 2.971288 5.834018 4.872686 2.128557 43 H 2.451321 6.819984 11.090716 6.078800 6.631681 44 H 7.964975 5.999121 6.591409 4.682879 3.127576 45 H 4.423837 8.706749 12.639712 6.987880 8.074178 46 H 4.905135 7.435446 10.098988 3.924628 6.123474 47 H 6.774302 10.870451 14.500228 8.468464 9.802972 48 H 7.116546 9.901851 12.364741 6.203304 8.291521 6 7 8 9 10 6 N 0.000000 7 N 5.225883 0.000000 8 N 7.050970 2.253730 0.000000 9 N 7.614984 10.962701 13.054644 0.000000 10 C 3.213164 2.969879 4.411976 10.375848 0.000000 11 C 2.488390 4.469021 5.834467 10.047298 1.555552 12 C 3.592400 2.427822 3.601621 10.462443 1.547729 13 C 4.647825 3.293990 4.151056 11.798480 1.531824 14 C 2.992646 5.403303 6.895924 10.063484 2.546875 15 C 1.296411 4.946099 6.476982 8.869557 2.534520 16 C 5.515017 4.082985 4.243948 12.912440 2.561572 17 C 5.450015 3.618420 4.524791 12.160275 2.551367 18 C 1.380677 6.099511 7.854582 6.862604 4.405376 19 C 6.840355 4.972993 4.703136 14.202089 3.854631 20 C 6.787282 4.587323 4.959191 13.510415 3.842506 21 C 6.102776 2.198893 1.322927 12.521167 3.526177 22 C 2.315838 6.493843 7.949727 7.761668 4.760349 23 C 7.360942 5.157730 5.021892 14.446142 4.320736 24 C 2.460718 6.876611 8.793756 5.387720 5.527526 25 C 6.533287 1.321987 1.355548 12.115414 4.072713 26 C 3.739939 8.074360 9.904389 4.831552 6.815876 27 C 2.842283 6.701520 8.799460 4.832192 5.590240 28 C 4.878189 8.967284 10.885948 3.509129 7.921991 29 C 4.226581 7.749237 9.887763 3.508719 6.891371 30 C 5.071181 8.820912 10.877412 2.595980 7.953440 31 C 6.475105 9.980694 12.062964 1.158064 9.283669 32 H 3.328744 4.933566 5.913528 10.941455 2.140781 33 H 3.036779 2.721228 4.204789 9.492272 2.159784 34 H 3.998595 3.302576 3.914426 11.070296 2.200621 35 H 2.752492 5.337582 7.093731 9.273274 2.810082 36 H 4.032736 5.492444 6.787010 11.026159 2.769338 37 H 3.215032 6.409254 7.848676 10.085201 3.494375 38 H 3.798843 2.054863 4.152311 9.743710 1.936768 39 H 5.212542 3.575179 4.906158 11.446185 2.725264 40 H 7.583436 5.777016 5.185573 15.052844 4.715122 41 H 7.523151 5.201531 5.603360 13.908878 4.717988 42 H 6.402593 3.226333 2.155260 13.077058 3.916673 43 H 3.358764 7.324498 8.677494 7.724791 5.770807 44 H 7.266234 2.101917 2.151048 12.364452 4.910834 45 H 4.092571 8.464782 10.136960 5.635981 7.100517 46 H 2.470132 5.936667 8.096408 5.651319 4.807457 47 H 5.842892 9.923979 11.780522 3.489069 8.902924 48 H 4.861855 7.898120 10.099465 3.487737 7.226032 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059510 0.000000 15 C 1.507560 2.889859 3.861830 2.489957 0.000000 16 C 3.167080 3.065026 1.393661 3.839895 4.494285 17 C 3.548898 3.660671 1.395495 3.583535 4.888896 18 C 3.671031 4.426082 5.880673 4.269962 2.216375 19 C 4.441249 4.372684 2.449622 4.853310 5.829666 20 C 4.723403 4.816127 2.436818 4.643009 6.145142 21 C 4.797936 2.527897 3.431166 6.002840 5.394399 22 C 3.914093 4.506867 6.162549 4.777027 2.434704 23 C 5.056937 5.074036 2.788912 5.161387 6.512911 24 C 4.940221 5.573991 7.020012 5.312578 3.585404 25 C 5.598246 3.473944 4.010387 6.516025 6.180356 26 C 6.159378 6.719159 8.317387 6.569562 4.720265 27 C 5.225673 5.826575 7.025384 5.365114 4.128029 28 C 7.354589 7.858961 9.422856 7.643902 5.971501 29 C 6.589078 7.108391 8.299669 6.632206 5.513669 30 C 7.537819 8.027541 9.414133 7.669831 6.301561 31 C 8.921740 9.365577 10.722733 8.981847 7.721682 32 H 1.094982 2.806169 2.643849 2.158786 2.117140 33 H 2.859317 1.092719 3.455255 4.190205 2.642771 34 H 2.721739 1.089870 2.897503 4.203614 3.034251 35 H 2.160695 4.172806 3.509385 1.090494 2.738305 36 H 2.170084 4.239825 2.690718 1.092343 3.443631 37 H 2.162210 4.697341 4.009982 1.092015 2.722317 38 H 3.227618 2.450269 2.685509 3.766780 3.750377 39 H 3.735673 3.917085 2.133653 3.578363 4.908651 40 H 5.159244 5.044454 3.426079 5.644738 6.480125 41 H 5.604439 5.735425 3.423563 5.339640 6.999263 42 H 4.942124 2.860751 3.752266 6.229748 5.529378 43 H 4.948824 5.364563 7.159269 5.825706 3.494256 44 H 6.457681 4.457044 4.797587 7.243215 7.037837 45 H 6.334161 6.888882 8.583804 6.863602 4.839091 46 H 4.581570 5.217852 6.174405 4.623667 3.728505 47 H 8.291674 8.766784 10.410584 8.612628 6.866393 48 H 7.060887 7.545719 8.551017 6.972845 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634788 6.767555 0.000000 19 C 1.383907 2.789598 7.992104 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402584 4.184823 6.871104 4.129528 4.804588 22 C 6.652772 7.247260 1.368387 8.008439 8.521727 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911415 7.745870 1.475047 9.258598 9.117023 25 C 4.534744 4.152835 7.385259 5.131160 4.785186 26 C 9.126273 9.106655 2.508025 10.487711 10.473741 27 C 8.100026 7.516486 2.484482 9.396016 8.888718 28 C 10.322357 10.101142 3.778898 11.675174 11.479552 29 C 9.423562 8.688057 3.763899 10.701178 10.047557 30 C 10.454804 9.913665 4.266649 11.771452 11.286278 31 C 11.808815 11.139375 5.704549 13.109996 12.500590 32 H 2.766074 3.847371 4.314957 3.986237 4.812361 33 H 4.123165 4.470963 3.661041 5.449162 5.722543 34 H 2.941938 4.209910 4.682418 4.229708 5.209672 35 H 4.550415 3.773939 4.072067 5.566381 4.932694 36 H 3.379791 2.959417 5.335494 4.154844 3.803476 37 H 4.573606 4.590059 4.289787 5.531344 5.540837 38 H 3.962461 2.850670 4.918413 5.012234 4.164729 39 H 3.355144 1.083636 6.547193 3.873198 2.148269 40 H 2.153577 3.872235 8.656962 1.082684 3.413447 41 H 3.839270 2.167378 8.869551 3.400619 1.083205 42 H 3.336120 4.693424 7.096436 3.997984 5.204645 43 H 7.568401 8.282365 2.213758 8.915585 9.545278 44 H 5.408980 4.672081 8.125679 5.877830 5.187676 45 H 9.249610 9.498255 2.735427 10.614461 10.840274 46 H 7.331524 6.551541 2.673655 8.582548 7.912733 47 H 11.258280 11.134482 4.655109 12.620060 12.511597 48 H 9.762796 8.771990 4.633949 10.984689 10.096519 21 22 23 24 25 21 C 0.000000 22 C 6.838824 0.000000 23 C 4.756357 8.826564 0.000000 24 C 7.936008 2.536607 9.768552 0.000000 25 C 2.091640 7.702877 5.217574 8.164015 0.000000 26 C 9.019678 3.022338 11.072350 1.401398 9.329282 27 C 8.102264 3.766835 9.714420 1.400883 7.982279 28 C 10.096281 4.404155 12.175170 2.421992 10.203774 29 C 9.283263 4.948128 10.949260 2.422093 8.983971 30 C 10.214430 5.202876 12.118755 2.791739 10.046019 31 C 11.476906 6.616594 13.395759 4.229656 11.165152 32 H 4.769634 4.230354 4.839231 5.697246 5.924814 33 H 3.245568 3.817829 6.101947 4.694202 3.888759 34 H 2.642641 4.446246 5.187797 5.973836 4.134748 35 H 6.321456 4.870491 5.692955 4.864233 6.511037 36 H 5.984229 5.798385 4.301773 6.375704 6.461939 37 H 6.875016 4.677479 5.930371 5.330644 7.535828 38 H 3.770714 5.622555 5.056359 5.623916 3.250703 39 H 4.679883 7.217277 3.372181 7.354269 4.237035 40 H 4.581930 8.525241 2.163095 9.987348 5.830080 41 H 5.641171 9.388979 2.141594 9.781048 5.299091 42 H 1.081186 6.863270 4.882203 8.275378 3.152559 43 H 7.558697 1.079931 9.797263 2.941662 8.489015 44 H 3.136003 8.552046 5.751023 8.775874 1.080514 45 H 9.163886 2.726648 11.317428 2.162044 9.695373 46 H 7.457138 4.031385 8.803722 2.146765 7.220794 47 H 10.970549 5.067832 13.169757 3.406303 11.140368 48 H 9.612662 5.890394 11.101019 3.406752 9.088469 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152852 8.075670 7.531878 8.391884 33 H 5.793985 4.974092 6.893738 6.218497 7.075132 34 H 7.004495 6.441842 8.237059 7.763190 8.570231 35 H 6.184700 4.663332 7.125242 5.846745 6.979247 36 H 7.651414 6.350098 8.709229 7.585742 8.679466 37 H 6.461341 5.534566 7.555023 6.775349 7.690651 38 H 6.962700 5.268639 7.825760 6.358755 7.562020 39 H 8.745059 6.945762 9.631617 8.025405 9.311095 40 H 11.158256 10.231465 12.394081 11.563463 12.578627 41 H 11.162322 9.422283 12.094405 10.502057 11.793515 42 H 9.289302 8.602917 10.445485 9.838580 10.693895 43 H 2.915831 4.304335 4.246506 5.302463 5.276732 44 H 9.947870 8.450154 10.721563 9.342929 10.443897 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400834 3.328652 0.000000 34 H 9.948966 2.561720 1.782501 0.000000 35 H 8.227824 3.061641 4.270757 4.700128 0.000000 36 H 9.964086 2.502122 4.748388 4.521416 1.777446 37 H 9.003248 2.487971 4.909422 4.831388 1.774742 38 H 8.742590 4.038741 2.568717 3.507328 3.451262 39 H 10.468088 4.301960 4.513869 4.670637 3.444755 40 H 13.943664 4.520845 6.127502 4.696106 6.452367 41 H 12.943692 5.786648 6.577088 6.217054 5.483990 42 H 12.003049 4.678367 3.636210 2.534515 6.707300 43 H 6.618762 5.166375 4.632645 5.208084 5.933093 44 H 11.474948 6.864968 4.778417 5.186552 7.124933 45 H 4.587305 6.825602 5.997894 7.008179 6.640114 46 H 4.600529 5.593200 4.470964 5.942207 3.822960 47 H 2.674482 8.950906 7.788146 9.076928 8.139957 48 H 2.673191 8.068384 6.704419 8.303183 6.075076 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964539 4.801583 0.000000 39 H 3.097222 4.633692 2.389005 0.000000 40 H 4.973694 6.199883 5.988076 4.955817 0.000000 41 H 4.461152 6.230698 4.723860 2.501634 4.297755 42 H 6.204755 6.991342 4.582085 5.345840 4.213165 43 H 6.842569 5.654551 6.600914 8.272235 9.366283 44 H 7.148835 8.296940 3.767688 4.597761 6.605426 45 H 7.951040 6.661116 7.482464 9.248824 11.197197 46 H 5.534207 4.945361 4.347684 5.924001 9.469617 47 H 9.689435 8.460522 8.859890 10.691170 13.301848 48 H 7.841330 7.199075 6.451511 8.004079 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127412 0.000000 43 H 10.431396 7.514641 0.000000 44 H 5.501790 4.169017 9.341496 0.000000 45 H 11.600504 9.311793 2.266638 10.393267 0.000000 46 H 8.400475 8.025104 4.774358 7.657031 4.295509 47 H 13.147507 11.272970 4.702306 11.668668 2.461119 48 H 10.446408 10.258432 6.322363 9.332967 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894092 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5910466182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 3359 2814. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000587 -0.000003119 -0.000001973 2 9 0.000000498 -0.000002408 -0.000000049 3 9 -0.000000247 0.000001285 0.000000739 4 8 -0.000000286 0.000001363 0.000000658 5 7 -0.000000004 -0.000001252 0.000002940 6 7 0.000000435 -0.000000145 -0.000001395 7 7 -0.000000393 0.000000105 0.000003337 8 7 0.000000299 -0.000001199 0.000005287 9 7 -0.000000430 0.000002796 -0.000001256 10 6 0.000000272 -0.000000047 0.000000305 11 6 0.000000121 -0.000000396 -0.000001521 12 6 0.000000347 -0.000001474 0.000001490 13 6 -0.000000100 0.000000430 0.000000399 14 6 -0.000000068 0.000000933 -0.000002784 15 6 0.000000228 -0.000001123 -0.000001670 16 6 0.000000062 -0.000000942 0.000000457 17 6 -0.000000666 0.000001949 0.000000434 18 6 0.000000415 -0.000001040 -0.000001805 19 6 -0.000000017 -0.000000566 0.000000133 20 6 -0.000000560 0.000002218 0.000000907 21 6 -0.000000016 -0.000001713 0.000004239 22 6 0.000000878 -0.000002768 -0.000002152 23 6 -0.000000176 0.000001003 0.000000573 24 6 0.000000069 -0.000000331 -0.000001632 25 6 -0.000000437 0.000000097 0.000005706 26 6 0.000000175 -0.000001138 -0.000002147 27 6 -0.000000273 0.000001264 -0.000000953 28 6 0.000000186 -0.000000382 -0.000001760 29 6 -0.000000546 0.000002085 -0.000000986 30 6 -0.000000119 0.000001317 -0.000001489 31 6 -0.000000346 0.000002071 -0.000001323 32 1 0.000000403 -0.000001414 -0.000001904 33 1 0.000000219 -0.000001392 0.000001627 34 1 0.000000418 -0.000002654 0.000001076 35 1 -0.000000256 0.000002041 -0.000002403 36 1 -0.000000157 0.000001469 -0.000002670 37 1 0.000000109 0.000000686 -0.000004014 38 1 -0.000000502 0.000001596 0.000001915 39 1 -0.000000604 0.000002870 0.000000888 40 1 0.000000374 -0.000001581 0.000000174 41 1 -0.000000789 0.000003457 0.000001098 42 1 0.000000437 -0.000003155 0.000003580 43 1 0.000000946 -0.000003719 -0.000002131 44 1 -0.000000570 0.000000952 0.000006266 45 1 0.000000678 -0.000002403 -0.000002511 46 1 -0.000000320 0.000001964 -0.000000778 47 1 0.000000399 -0.000001000 -0.000002295 48 1 -0.000000668 0.000003410 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000118 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -5.00D-12 DEPred=-2.15D-11 R= 2.33D-01 Trust test= 2.33D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.74334283D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30998 0.69002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00001 -0.00000 -0.00001 -2.90086 D6 -0.82199 -0.00000 -0.00001 -0.00000 -0.00001 -0.82200 D7 1.30000 0.00000 -0.00001 -0.00000 -0.00001 1.29999 D8 3.02897 0.00000 0.00001 -0.00000 0.00001 3.02898 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 0.00001 -0.00000 0.00001 -1.01977 D11 1.05769 0.00000 0.00001 0.00000 0.00001 1.05770 D12 3.12695 0.00000 0.00001 0.00000 0.00001 3.12696 D13 1.96667 0.00000 0.00003 -0.00000 0.00003 1.96670 D14 -2.23905 0.00000 0.00003 0.00000 0.00003 -2.23902 D15 -0.16979 0.00000 0.00003 0.00000 0.00003 -0.16976 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 -0.00000 -0.00001 0.00000 -0.00001 -3.01910 D19 0.12977 -0.00000 -0.00002 -0.00000 -0.00002 0.12976 D20 -0.00441 -0.00000 0.00000 -0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00001 -0.00000 0.00001 -0.92972 D31 1.22382 0.00000 0.00001 -0.00000 0.00001 1.22382 D32 -3.00989 0.00000 0.00001 -0.00000 0.00001 -3.00989 D33 -2.99582 0.00000 0.00001 -0.00000 0.00001 -2.99581 D34 -0.84228 0.00000 0.00001 -0.00000 0.00001 -0.84227 D35 1.20720 0.00000 0.00001 -0.00000 0.00001 1.20721 D36 1.16422 0.00000 0.00001 -0.00000 0.00001 1.16423 D37 -2.96543 0.00000 0.00001 -0.00000 0.00001 -2.96542 D38 -0.91595 0.00000 0.00001 -0.00000 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00001 0.00000 0.00001 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00001 0.00000 0.00001 -1.95864 D52 -0.93701 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00001 0.00000 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 -0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 -0.00000 0.00000 0.88159 D67 -0.17301 0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96503 0.00000 0.00001 -0.00000 0.00000 2.96504 D69 0.00755 0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00000 0.00000 0.00001 -2.95749 D90 0.18416 0.00000 0.00001 0.00000 0.00001 0.18416 D91 0.19219 0.00000 0.00001 0.00000 0.00001 0.19219 D92 -2.94935 0.00000 0.00001 0.00000 0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 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 0.000015 0.000004 NO Predicted change in Energy=-5.473710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549768 2.613158 2 9 0 -3.555809 -0.925780 1.739882 3 9 0 -6.938350 -0.987069 -1.492562 4 8 0 -0.783351 0.307717 -1.220963 5 7 0 -2.204891 2.004743 0.785063 6 7 0 1.569474 -1.036504 0.238549 7 7 0 -1.995509 2.742861 -0.324595 8 7 0 -3.831068 3.466072 0.764894 9 7 0 8.697606 0.778783 -1.731843 10 6 0 -1.506805 -0.179099 -0.116110 11 6 0 -0.867423 -1.537314 0.291549 12 6 0 -1.388675 0.834270 1.047759 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783725 -2.490943 -0.902944 15 6 0 0.499034 -1.348830 0.899830 16 6 0 -3.934697 -0.765130 0.452713 17 6 0 -3.419990 -0.236710 -1.803083 18 6 0 2.669534 -0.932279 1.066360 19 6 0 -5.270005 -0.969420 0.152022 20 6 0 -4.751628 -0.432633 -2.158582 21 6 0 -3.307946 2.438365 1.413198 22 6 0 2.416824 -1.173164 2.389461 23 6 0 -5.651476 -0.795729 -1.169784 24 6 0 3.974365 -0.574138 0.479066 25 6 0 -2.994502 3.608086 -0.292225 26 6 0 5.158473 -0.666099 1.222940 27 6 0 4.034981 -0.132621 -0.849038 28 6 0 6.375833 -0.316989 0.660362 29 6 0 5.247865 0.217499 -1.423048 30 6 0 6.421636 0.126960 -0.666856 31 6 0 7.682353 0.487998 -1.256641 32 1 0 -1.519059 -1.968850 1.058448 33 1 0 -0.344504 1.144791 1.133305 34 1 0 -1.720161 0.407367 1.994167 35 1 0 -0.125941 -2.073299 -1.665879 36 1 0 -1.773975 -2.651234 -1.335292 37 1 0 -0.383418 -3.454984 -0.582200 38 1 0 -1.027226 1.242331 -1.341104 39 1 0 -2.694795 0.040887 -2.558926 40 1 0 -5.980316 -1.250633 0.919213 41 1 0 -5.092952 -0.308914 -3.179133 42 1 0 -3.676142 1.985228 2.323177 43 1 0 3.096204 -1.142907 3.228376 44 1 0 -3.115929 4.364879 -1.053822 45 1 0 5.135630 -1.024028 2.246407 46 1 0 3.118269 -0.065538 -1.422781 47 1 0 7.289905 -0.391362 1.238467 48 1 0 5.291616 0.561341 -2.450352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530783 4.239651 6.295574 0.000000 5 N 4.975748 3.365208 6.045176 2.987443 0.000000 6 N 2.561234 5.341796 8.682296 3.077806 4.877878 7 N 5.885705 4.489491 6.301445 2.864041 1.349073 8 N 7.045474 4.507187 5.880627 4.817407 2.186399 9 N 9.345099 12.849303 15.737174 9.506391 11.256209 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351534 2.387238 3.818186 12 C 3.569930 2.876331 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953124 4.137477 6.363073 2.816671 5.008021 15 C 1.744472 4.162500 7.821067 2.981011 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282511 17 C 6.219883 3.611907 3.610861 2.754474 3.633053 18 C 2.534955 6.261675 9.942964 4.323408 5.697829 19 C 6.537328 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592572 21 C 5.820735 3.389046 5.775541 4.225168 1.341384 22 C 1.715217 6.012944 10.130352 5.046712 5.833819 23 C 7.481095 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643090 11.097080 5.128707 6.702796 25 C 7.009251 5.000046 6.173345 4.079727 2.086802 26 C 4.698244 8.733463 12.402020 6.498173 7.845015 27 C 4.972983 8.059262 11.025344 4.852685 6.795190 28 C 6.073532 10.008672 13.503762 7.428564 8.890153 29 C 6.290370 9.424218 12.245802 6.035275 7.975811 30 C 6.755829 10.317463 13.431756 7.228523 8.947128 31 C 8.189495 11.716407 14.696817 8.467699 10.209146 32 H 2.789256 2.387613 6.069618 3.304503 4.041602 33 H 3.266067 3.868809 7.410723 2.536899 2.078901 34 H 3.218260 2.282881 6.428937 3.350314 2.061191 35 H 4.400733 4.967898 6.900642 2.509856 5.192261 36 H 4.818384 3.950800 5.428163 3.122467 5.134171 37 H 3.891542 4.674719 7.063037 3.837432 5.915724 38 H 5.159531 4.537280 6.319379 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348395 3.908836 40 H 6.954878 2.580167 2.608440 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773606 5.422984 42 H 5.678572 2.971309 5.834073 4.872700 2.128557 43 H 2.451321 6.819974 11.090709 6.078806 6.631673 44 H 7.964977 5.999113 6.591415 4.682885 3.127576 45 H 4.423837 8.706741 12.639710 6.987886 8.074171 46 H 4.905134 7.435440 10.098994 3.924626 6.123453 47 H 6.774302 10.870443 14.500229 8.468469 9.802961 48 H 7.116546 9.901845 12.364749 6.203302 8.291498 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962694 13.054613 0.000000 10 C 3.213163 2.969874 4.411989 10.375844 0.000000 11 C 2.488390 4.469017 5.834477 10.047299 1.555552 12 C 3.592390 2.427822 3.601621 10.462426 1.547728 13 C 4.647825 3.293980 4.151081 11.798480 1.531824 14 C 2.992648 5.403297 6.895942 10.063490 2.546875 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082972 4.243968 12.912437 2.561572 17 C 5.450017 3.618414 4.524830 12.160281 2.551367 18 C 1.380677 6.099512 7.854566 6.862604 4.405374 19 C 6.840355 4.972979 4.703163 14.202089 3.854631 20 C 6.787284 4.587316 4.959238 13.510424 3.842506 21 C 6.102765 2.198893 1.322927 12.521134 3.526190 22 C 2.315838 6.493846 7.949710 7.761667 4.760349 23 C 7.360943 5.157718 5.021933 14.446147 4.320736 24 C 2.460718 6.876609 8.793736 5.387720 5.527523 25 C 6.533285 1.321987 1.355548 12.115398 4.072718 26 C 3.739939 8.074362 9.904367 4.831552 6.815875 27 C 2.842283 6.701511 8.799437 4.832192 5.590235 28 C 4.878188 8.967285 10.885923 3.509130 7.921989 29 C 4.226581 7.749227 9.887737 3.508719 6.891367 30 C 5.071181 8.820907 10.877385 2.595980 7.953437 31 C 6.475105 9.980688 12.062935 1.158064 9.283665 32 H 3.328744 4.933562 5.913538 10.941456 2.140781 33 H 3.036766 2.721234 4.204783 9.492249 2.159784 34 H 3.998581 3.302576 3.914425 11.070274 2.200621 35 H 2.752493 5.337577 7.093748 9.273279 2.810082 36 H 4.032738 5.492436 6.787035 11.026163 2.769338 37 H 3.215037 6.409250 7.848692 10.085210 3.494375 38 H 3.798847 2.054862 4.152323 9.743712 1.936768 39 H 5.212545 3.575179 4.906199 11.446194 2.725264 40 H 7.583435 5.777001 5.185595 15.052841 4.715123 41 H 7.523154 5.201526 5.603411 13.908890 4.717988 42 H 6.402579 3.226334 2.155260 13.077016 3.916690 43 H 3.358764 7.324503 8.677473 7.724789 5.770806 44 H 7.266234 2.101917 2.151048 12.364441 4.910837 45 H 4.092569 8.464789 10.136940 5.635981 7.100516 46 H 2.470133 5.936653 8.096387 5.651319 4.807452 47 H 5.842891 9.923982 11.780497 3.489070 8.902923 48 H 4.861856 7.898105 10.099438 3.487736 7.226027 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548895 3.660674 1.395495 3.583534 4.888895 18 C 3.671031 4.426071 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853318 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797945 2.527898 3.431192 6.002857 5.394394 22 C 3.914093 4.506860 6.162547 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573978 7.020011 5.312581 3.585403 25 C 5.598250 3.473945 4.010394 6.516032 6.180356 26 C 6.159377 6.719148 8.317387 6.569563 4.720264 27 C 5.225674 5.826557 7.025384 5.365120 4.128029 28 C 7.354589 7.858948 9.422856 7.643904 5.971500 29 C 6.589079 7.108373 8.299669 6.632213 5.513669 30 C 7.537820 8.027524 9.414133 7.669835 6.301561 31 C 8.921740 9.365560 10.722734 8.981852 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034242 35 H 2.160695 4.172803 3.509391 1.090494 2.738305 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735668 3.917088 2.133652 3.578356 4.908650 40 H 5.159246 5.044453 3.426079 5.644748 6.480122 41 H 5.604435 5.735429 3.423563 5.339637 6.999262 42 H 4.942137 2.860751 3.752301 6.229770 5.529372 43 H 4.948824 5.364557 7.159266 5.825707 3.494256 44 H 6.457684 4.457045 4.797591 7.243220 7.037839 45 H 6.334160 6.888875 8.583803 6.863601 4.839090 46 H 4.581571 5.217832 6.174406 4.623676 3.728506 47 H 8.291674 8.766772 10.410584 8.612629 6.866393 48 H 7.060888 7.545699 8.551017 6.972853 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402606 4.184859 6.871085 4.129557 4.804629 22 C 6.652766 7.247260 1.368387 8.008433 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745873 1.475047 9.258595 9.117026 25 C 4.534745 4.152853 7.385254 5.131162 4.785204 26 C 9.126269 9.106658 2.508024 10.487708 10.473743 27 C 8.100024 7.516490 2.484482 9.396016 8.888724 28 C 10.322353 10.101147 3.778898 11.675171 11.479557 29 C 9.423560 8.688063 3.763899 10.701178 10.047564 30 C 10.454801 9.913671 4.266649 11.771452 11.286284 31 C 11.808813 11.139382 5.704549 13.109995 12.500598 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123164 4.470966 3.661028 5.449162 5.722545 34 H 2.941937 4.209912 4.682403 4.229709 5.209675 35 H 4.550425 3.773943 4.072068 5.566391 4.932700 36 H 3.379803 2.959412 5.335495 4.154856 3.803474 37 H 4.573613 4.590055 4.289791 5.531350 5.540834 38 H 3.962457 2.850667 4.918420 5.012229 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336158 4.693468 7.096411 3.998031 5.204697 43 H 7.568394 8.282365 2.213758 8.915577 9.545275 44 H 5.408976 4.672094 8.125678 5.877827 5.187690 45 H 9.249605 9.498257 2.735426 10.614456 10.840275 46 H 7.331523 6.551547 2.673655 8.582549 7.912739 47 H 11.258276 11.134487 4.655109 12.620057 12.511601 48 H 9.762795 8.771997 4.633949 10.984691 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838804 0.000000 23 C 4.756395 8.826559 0.000000 24 C 7.935984 2.536607 9.768553 0.000000 25 C 2.091640 7.702873 5.217585 8.164007 0.000000 26 C 9.019653 3.022337 11.072349 1.401398 9.329276 27 C 8.102238 3.766834 9.714424 1.400883 7.982266 28 C 10.096253 4.404154 12.175171 2.421992 10.203765 29 C 9.283234 4.948127 10.949265 2.422092 8.983956 30 C 10.214400 5.202875 12.118759 2.791740 10.046006 31 C 11.476874 6.616594 13.395764 4.229655 11.165137 32 H 4.769644 4.230354 4.839225 5.697246 5.924817 33 H 3.245561 3.817824 6.101949 4.694185 3.888759 34 H 2.642639 4.446232 5.187799 5.973818 4.134748 35 H 6.321471 4.870491 5.692964 4.864235 6.511045 36 H 5.984253 5.798386 4.301779 6.375707 6.461947 37 H 6.875030 4.677481 5.930373 5.330650 7.535834 38 H 3.770724 5.622564 5.056355 5.623922 3.250711 39 H 4.679917 7.217278 3.372181 7.354274 4.237058 40 H 4.581953 8.525233 2.163095 9.987344 5.830079 41 H 5.641214 9.388978 2.141594 9.781053 5.299114 42 H 1.081186 6.863241 4.882257 8.275346 3.152559 43 H 7.558672 1.079931 9.797257 2.941661 8.489009 44 H 3.136003 8.552045 5.751028 8.775870 1.080514 45 H 9.163863 2.726648 11.317426 2.162044 9.695370 46 H 7.457114 4.031384 8.803727 2.146765 7.220779 47 H 10.970521 5.067831 13.169758 3.406303 11.140360 48 H 9.612633 5.890393 11.101025 3.406751 9.088450 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531879 8.391884 33 H 5.793972 4.974068 6.893722 6.218472 7.075111 34 H 7.004478 6.441821 8.237041 7.763169 8.570211 35 H 6.184700 4.663338 7.125243 5.846752 6.979251 36 H 7.651415 6.350104 8.709231 7.585747 8.679470 37 H 6.461344 5.534577 7.555028 6.775360 7.690660 38 H 6.962708 5.268640 7.825767 6.358755 7.562024 39 H 8.745064 6.945769 9.631624 8.025413 9.311103 40 H 11.158250 10.231463 12.394076 11.563462 12.578624 41 H 11.162326 9.422291 12.094412 10.502068 11.793525 42 H 9.289266 8.602886 10.445447 9.838545 10.693857 43 H 2.915831 4.304333 4.246505 5.302461 5.276731 44 H 9.947869 8.450145 10.721560 9.342919 10.443889 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400812 3.328655 0.000000 34 H 9.948945 2.561721 1.782501 0.000000 35 H 8.227829 3.061641 4.270750 4.700125 0.000000 36 H 9.964090 2.502123 4.748385 4.521419 1.777446 37 H 9.003257 2.487971 4.909419 4.831386 1.774742 38 H 8.742592 4.038741 2.568720 3.507329 3.451260 39 H 10.468097 4.301952 4.513872 4.670639 3.444754 40 H 13.943661 4.520844 6.127501 4.696106 6.452379 41 H 12.943703 5.786639 6.577092 6.217058 5.483994 42 H 12.003008 4.678384 3.636199 2.534513 6.707320 43 H 6.618760 5.166375 4.632641 5.208070 5.933092 44 H 11.474939 6.864969 4.778419 5.186551 7.124940 45 H 4.587305 6.825601 5.997887 7.008165 6.640111 46 H 4.600529 5.593202 4.470936 5.942186 3.822969 47 H 2.674482 8.950906 7.788133 9.076912 8.139957 48 H 2.673190 8.068385 6.704391 8.303160 6.075084 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801582 0.000000 39 H 3.097209 4.633683 2.389004 0.000000 40 H 4.973709 6.199892 5.988072 4.955817 0.000000 41 H 4.461145 6.230692 4.723858 2.501634 4.297755 42 H 6.204789 6.991362 4.582096 5.345879 4.213209 43 H 6.842570 5.654552 6.600923 8.272237 9.366272 44 H 7.148839 8.296945 3.767694 4.597782 6.605419 45 H 7.951038 6.661115 7.482474 9.248828 11.197189 46 H 5.534214 4.945375 4.347680 5.924007 9.469616 47 H 9.689436 8.460526 8.859899 10.691177 13.301843 48 H 7.841338 7.199089 6.451507 8.004088 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127467 0.000000 43 H 10.431395 7.514605 0.000000 44 H 5.501809 4.169017 9.341495 0.000000 45 H 11.600507 9.311758 2.266639 10.393270 0.000000 46 H 8.400485 8.025077 4.774356 7.657019 4.295509 47 H 13.147514 11.272930 4.702306 11.668667 2.461120 48 H 10.446421 10.258398 6.322361 9.332953 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907746293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2679 3. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000838 -0.000003147 -0.000001975 2 9 0.000000501 -0.000002410 -0.000000137 3 9 -0.000000363 0.000001273 0.000000695 4 8 -0.000000345 0.000001422 0.000000680 5 7 0.000000017 -0.000001134 0.000003138 6 7 0.000000114 -0.000000204 -0.000001611 7 7 -0.000000252 0.000000155 0.000004148 8 7 -0.000000155 -0.000001226 0.000005303 9 7 -0.000000534 0.000002730 -0.000001214 10 6 -0.000000091 -0.000000004 0.000000325 11 6 0.000000161 -0.000000447 -0.000001560 12 6 0.000000166 -0.000001314 0.000001492 13 6 -0.000000196 0.000000316 0.000000387 14 6 -0.000000053 0.000001017 -0.000002734 15 6 0.000000350 -0.000001080 -0.000001689 16 6 0.000000258 -0.000000843 0.000000118 17 6 -0.000000366 0.000001927 0.000000841 18 6 0.000000305 -0.000001138 -0.000001681 19 6 0.000000167 -0.000000609 0.000000343 20 6 -0.000000520 0.000002270 0.000000775 21 6 0.000000365 -0.000002103 0.000003896 22 6 0.000000706 -0.000002767 -0.000001921 23 6 -0.000000260 0.000000966 0.000000660 24 6 0.000000179 -0.000000299 -0.000001657 25 6 -0.000000383 0.000000175 0.000005257 26 6 0.000000414 -0.000001126 -0.000002036 27 6 -0.000000220 0.000001328 -0.000001144 28 6 0.000000200 -0.000000352 -0.000001938 29 6 -0.000000406 0.000002108 -0.000001012 30 6 -0.000000213 0.000001259 -0.000001390 31 6 -0.000000300 0.000002119 -0.000001339 32 1 0.000000442 -0.000001427 -0.000001913 33 1 0.000000202 -0.000001444 0.000001598 34 1 0.000000509 -0.000002578 0.000001019 35 1 -0.000000282 0.000002001 -0.000002394 36 1 -0.000000140 0.000001476 -0.000002666 37 1 0.000000109 0.000000656 -0.000004017 38 1 -0.000000430 0.000001534 0.000001877 39 1 -0.000000688 0.000002904 0.000000853 40 1 0.000000325 -0.000001601 0.000000137 41 1 -0.000000825 0.000003483 0.000001039 42 1 0.000000437 -0.000003133 0.000003480 43 1 0.000000920 -0.000003732 -0.000002117 44 1 -0.000000608 0.000001048 0.000006240 45 1 0.000000656 -0.000002378 -0.000002489 46 1 -0.000000373 0.000001948 -0.000000787 47 1 0.000000346 -0.000000985 -0.000002287 48 1 -0.000000682 0.000003366 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000029 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -1.14D-11 DEPred=-5.47D-11 R= 2.08D-01 Trust test= 2.08D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.21694199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82199 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.30000 D8 3.02898 -0.00000 0.00000 -0.00001 -0.00001 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 -0.00001 -0.00001 -1.01977 D11 1.05770 -0.00000 0.00000 -0.00001 -0.00001 1.05769 D12 3.12696 -0.00000 0.00000 -0.00001 -0.00001 3.12695 D13 1.96670 -0.00000 0.00000 -0.00002 -0.00002 1.96668 D14 -2.23902 -0.00000 0.00000 -0.00002 -0.00002 -2.23904 D15 -0.16976 -0.00000 0.00000 -0.00002 -0.00002 -0.16978 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00001 0.00001 -3.01910 D19 0.12976 -0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20720 D36 1.16423 -0.00000 0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18416 -0.00000 0.00000 -0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.263526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758486 -1.549758 2.613163 2 9 0 -3.555812 -0.925788 1.739880 3 9 0 -6.938345 -0.987072 -1.492574 4 8 0 -0.783349 0.307726 -1.220954 5 7 0 -2.204899 2.004745 0.785070 6 7 0 1.569476 -1.036500 0.238551 7 7 0 -1.995509 2.742869 -0.324581 8 7 0 -3.831088 3.466060 0.764886 9 7 0 8.697610 0.778763 -1.731855 10 6 0 -1.506805 -0.179095 -0.116104 11 6 0 -0.867421 -1.537309 0.291554 12 6 0 -1.388682 0.834273 1.047767 13 6 0 -2.976214 -0.397393 -0.489823 14 6 0 -0.783723 -2.490937 -0.902939 15 6 0 0.499036 -1.348824 0.899834 16 6 0 -3.934696 -0.765134 0.452711 17 6 0 -3.419986 -0.236702 -1.803082 18 6 0 2.669537 -0.932275 1.066361 19 6 0 -5.270004 -0.969427 0.152015 20 6 0 -4.751623 -0.432627 -2.158585 21 6 0 -3.307966 2.438355 1.413192 22 6 0 2.416828 -1.173157 2.389463 23 6 0 -5.651472 -0.795730 -1.169791 24 6 0 3.974368 -0.574138 0.479065 25 6 0 -2.994510 3.608085 -0.292222 26 6 0 5.158476 -0.666097 1.222938 27 6 0 4.034984 -0.132627 -0.849042 28 6 0 6.375837 -0.316992 0.660357 29 6 0 5.247868 0.217489 -1.423055 30 6 0 6.421639 0.126951 -0.666863 31 6 0 7.682357 0.487983 -1.256650 32 1 0 -1.519056 -1.968846 1.058453 33 1 0 -0.344511 1.144796 1.133317 34 1 0 -1.720170 0.407367 1.994173 35 1 0 -0.125940 -2.073291 -1.665876 36 1 0 -1.773973 -2.651230 -1.335286 37 1 0 -0.383414 -3.454977 -0.582196 38 1 0 -1.027224 1.242339 -1.341093 39 1 0 -2.694790 0.040900 -2.558922 40 1 0 -5.980316 -1.250646 0.919203 41 1 0 -5.092944 -0.308904 -3.179137 42 1 0 -3.676170 1.985210 2.323164 43 1 0 3.096209 -1.142898 3.228377 44 1 0 -3.115932 4.364881 -1.053817 45 1 0 5.135634 -1.024022 2.246407 46 1 0 3.118271 -0.065545 -1.422784 47 1 0 7.289909 -0.391364 1.238462 48 1 0 5.291619 0.561326 -2.450360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445798 0.000000 3 F 8.741561 4.679107 0.000000 4 O 4.530778 4.239651 6.295574 0.000000 5 N 4.975748 3.365212 6.045175 2.987442 0.000000 6 N 2.561234 5.341799 8.682295 3.077805 4.877885 7 N 5.885701 4.489498 6.301452 2.864042 1.349073 8 N 7.045477 4.507186 5.880608 4.817401 2.186399 9 N 9.345100 12.849311 15.737170 9.506392 11.256227 10 C 3.802520 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114329 6.351534 2.387237 3.818187 12 C 3.569930 2.876332 6.369410 2.406403 1.450939 13 C 4.990436 2.363622 4.129371 2.416693 2.826756 14 C 3.953125 4.137470 6.363070 2.816673 5.008021 15 C 1.744473 4.162502 7.821068 2.981008 4.309391 16 C 5.225815 1.351358 3.585428 3.726013 3.282513 17 C 6.219884 3.611906 3.610862 2.754474 3.633050 18 C 2.534955 6.261680 9.942965 4.323406 5.697836 19 C 6.537333 2.337022 2.342722 4.862739 4.317560 20 C 7.374202 4.107456 2.352177 4.144209 4.592569 21 C 5.820739 3.389043 5.775524 4.225162 1.341384 22 C 1.715217 6.012951 10.130355 5.046708 5.833824 23 C 7.481099 3.588159 1.340464 4.991878 4.852113 24 C 3.980968 7.643096 11.097080 5.128706 6.702807 25 C 7.009250 5.000050 6.173342 4.079724 2.086802 26 C 4.698244 8.733469 12.402021 6.498171 7.845025 27 C 4.972983 8.059267 11.025341 4.852686 6.795205 28 C 6.073532 10.008679 13.503761 7.428563 8.890166 29 C 6.290370 9.424224 12.245798 6.035277 7.975828 30 C 6.755829 10.317470 13.431754 7.228523 8.947143 31 C 8.189495 11.716414 14.696815 8.467700 10.209163 32 H 2.789257 2.387611 6.069622 3.304503 4.041601 33 H 3.266063 3.868810 7.410722 2.536900 2.078901 34 H 3.218264 2.282882 6.428936 3.350314 2.061191 35 H 4.400735 4.967892 6.900635 2.509857 5.192262 36 H 4.818385 3.950790 5.428158 3.122471 5.134171 37 H 3.891543 4.674713 7.063035 3.837433 5.915724 38 H 5.159526 4.537282 6.319381 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348395 3.908831 40 H 6.954884 2.580167 2.608440 5.832431 4.986916 41 H 8.326444 5.190380 2.590350 4.773606 5.422980 42 H 5.678580 2.971299 5.834047 4.872693 2.128557 43 H 2.451321 6.819981 11.090714 6.078802 6.631678 44 H 7.964974 5.999118 6.591415 4.682882 3.127576 45 H 4.423837 8.706747 12.639711 6.987883 8.074178 46 H 4.905134 7.435445 10.098991 3.924629 6.123468 47 H 6.774302 10.870450 14.500228 8.468468 9.802973 48 H 7.116546 9.901851 12.364745 6.203305 8.291517 6 7 8 9 10 6 N 0.000000 7 N 5.225884 0.000000 8 N 7.050970 2.253730 0.000000 9 N 7.614984 10.962706 13.054638 0.000000 10 C 3.213165 2.969877 4.411983 10.375849 0.000000 11 C 2.488390 4.469019 5.834473 10.047298 1.555552 12 C 3.592398 2.427822 3.601621 10.462441 1.547728 13 C 4.647826 3.293985 4.151070 11.798482 1.531824 14 C 2.992646 5.403301 6.895934 10.063485 2.546876 15 C 1.296411 4.946099 6.476982 8.869557 2.534520 16 C 5.515017 4.082979 4.243960 12.912441 2.561572 17 C 5.450015 3.618418 4.524811 12.160279 2.551367 18 C 1.380677 6.099513 7.854576 6.862604 4.405376 19 C 6.840356 4.972987 4.703152 14.202091 3.854631 20 C 6.787283 4.587320 4.959216 13.510420 3.842506 21 C 6.102773 2.198893 1.322927 12.521159 3.526184 22 C 2.315838 6.493845 7.949720 7.761667 4.760349 23 C 7.360943 5.157725 5.021915 14.446145 4.320736 24 C 2.460718 6.876614 8.793751 5.387720 5.527526 25 C 6.533289 1.321987 1.355548 12.115415 4.072716 26 C 3.739939 8.074365 9.904383 4.831552 6.815877 27 C 2.842283 6.701521 8.799455 4.832192 5.590239 28 C 4.878188 8.967290 10.885942 3.509130 7.921992 29 C 4.226581 7.749238 9.887757 3.508719 6.891371 30 C 5.071181 8.820916 10.877406 2.595980 7.953441 31 C 6.475105 9.980699 12.062959 1.158064 9.283670 32 H 3.328744 4.933564 5.913533 10.941456 2.140781 33 H 3.036776 2.721231 4.204786 9.492268 2.159784 34 H 3.998591 3.302576 3.914426 11.070292 2.200621 35 H 2.752492 5.337580 7.093740 9.273274 2.810082 36 H 4.032736 5.492441 6.787023 11.026159 2.769339 37 H 3.215032 6.409252 7.848685 10.085200 3.494375 38 H 3.798846 2.054863 4.152318 9.743716 1.936768 39 H 5.212543 3.575179 4.906179 11.446190 2.725264 40 H 7.583436 5.777010 5.185586 15.052844 4.715122 41 H 7.523152 5.201529 5.603387 13.908883 4.717988 42 H 6.402589 3.226333 2.155260 13.077046 3.916681 43 H 3.358764 7.324500 8.677485 7.724790 5.770807 44 H 7.266236 2.101917 2.151048 12.364456 4.910836 45 H 4.092570 8.464789 10.136955 5.635981 7.100518 46 H 2.470133 5.936665 8.096403 5.651319 4.807456 47 H 5.842891 9.923986 11.780517 3.489069 8.902925 48 H 4.861855 7.898120 10.099459 3.487736 7.226032 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059512 0.000000 15 C 1.507560 2.889857 3.861830 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839898 4.494285 17 C 3.548896 3.660673 1.395495 3.583534 4.888895 18 C 3.671031 4.426079 5.880673 4.269962 2.216375 19 C 4.441249 4.372684 2.449622 4.853312 5.829665 20 C 4.723402 4.816129 2.436818 4.643007 6.145141 21 C 4.797941 2.527898 3.431180 6.002849 5.394397 22 C 3.914093 4.506865 6.162548 4.777027 2.434704 23 C 5.056936 5.074037 2.788912 5.161387 6.512910 24 C 4.940221 5.573989 7.020013 5.312578 3.585404 25 C 5.598248 3.473944 4.010392 6.516029 6.180356 26 C 6.159377 6.719157 8.317388 6.569561 4.720265 27 C 5.225674 5.826571 7.025385 5.365115 4.128029 28 C 7.354589 7.858960 9.422857 7.643901 5.971500 29 C 6.589079 7.108388 8.299670 6.632207 5.513669 30 C 7.537819 8.027538 9.414134 7.669831 6.301561 31 C 8.921740 9.365575 10.722735 8.981847 7.721682 32 H 1.094982 2.806169 2.643848 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190204 2.642769 34 H 2.721738 1.089870 2.897503 4.203613 3.034248 35 H 2.160695 4.172805 3.509387 1.090494 2.738305 36 H 2.170084 4.239826 2.690719 1.092343 3.443631 37 H 2.162210 4.697341 4.009983 1.092015 2.722317 38 H 3.227618 2.450270 2.685508 3.766779 3.750379 39 H 3.735670 3.917086 2.133652 3.578359 4.908650 40 H 5.159245 5.044454 3.426079 5.644741 6.480124 41 H 5.604437 5.735427 3.423563 5.339638 6.999262 42 H 4.942130 2.860751 3.752284 6.229759 5.529376 43 H 4.948824 5.364561 7.159268 5.825707 3.494257 44 H 6.457683 4.457044 4.797590 7.243218 7.037838 45 H 6.334160 6.888882 8.583804 6.863600 4.839090 46 H 4.581571 5.217847 6.174407 4.623670 3.728506 47 H 8.291674 8.766783 10.410585 8.612626 6.866393 48 H 7.060888 7.545715 8.551019 6.972847 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634787 6.767556 0.000000 19 C 1.383907 2.789598 7.992103 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402596 4.184842 6.871098 4.129545 4.804609 22 C 6.652771 7.247260 1.368387 8.008437 8.521726 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911414 7.745872 1.475047 9.258597 9.117025 25 C 4.534746 4.152845 7.385259 5.131163 4.785197 26 C 9.126272 9.106656 2.508024 10.487711 10.473742 27 C 8.100026 7.516488 2.484482 9.396017 8.888721 28 C 10.322357 10.101145 3.778898 11.675174 11.479554 29 C 9.423562 8.688060 3.763899 10.701179 10.047560 30 C 10.454805 9.913668 4.266649 11.771453 11.286281 31 C 11.808816 11.139379 5.704549 13.109997 12.500594 32 H 2.766074 3.847368 4.314957 3.986236 4.812358 33 H 4.123165 4.470964 3.661038 5.449162 5.722544 34 H 2.941938 4.209911 4.682414 4.229708 5.209674 35 H 4.550418 3.773939 4.072067 5.566384 4.932695 36 H 3.379795 2.959414 5.335494 4.154847 3.803475 37 H 4.573609 4.590057 4.289787 5.531346 5.540835 38 H 3.962459 2.850668 4.918417 5.012232 4.164727 39 H 3.355144 1.083636 6.547194 3.873198 2.148269 40 H 2.153577 3.872235 8.656960 1.082684 3.413447 41 H 3.839270 2.167378 8.869552 3.400619 1.083205 42 H 3.336140 4.693446 7.096427 3.998009 5.204672 43 H 7.568399 8.282365 2.213758 8.915583 9.545277 44 H 5.408979 4.672089 8.125680 5.877831 5.187685 45 H 9.249609 9.498256 2.735427 10.614459 10.840274 46 H 7.331525 6.551544 2.673655 8.582549 7.912736 47 H 11.258280 11.134485 4.655109 12.620060 12.511599 48 H 9.762797 8.771994 4.633949 10.984691 10.096523 21 22 23 24 25 21 C 0.000000 22 C 6.838815 0.000000 23 C 4.756377 8.826562 0.000000 24 C 7.936000 2.536607 9.768553 0.000000 25 C 2.091640 7.702875 5.217582 8.164015 0.000000 26 C 9.019671 3.022338 11.072350 1.401398 9.329283 27 C 8.102257 3.766835 9.714422 1.400883 7.982278 28 C 10.096273 4.404154 12.175171 2.421992 10.203776 29 C 9.283256 4.948128 10.949263 2.422092 8.983970 30 C 10.214422 5.202876 12.118757 2.791739 10.046020 31 C 11.476899 6.616594 13.395762 4.229656 11.165153 32 H 4.769639 4.230354 4.839228 5.697246 5.924816 33 H 3.245564 3.817827 6.101949 4.694199 3.888759 34 H 2.642640 4.446241 5.187798 5.973832 4.134748 35 H 6.321463 4.870491 5.692957 4.864233 6.511041 36 H 5.984241 5.798385 4.301774 6.375704 6.461944 37 H 6.875023 4.677480 5.930371 5.330644 7.535832 38 H 3.770720 5.622558 5.056357 5.623921 3.250708 39 H 4.679900 7.217277 3.372181 7.354271 4.237047 40 H 4.581943 8.525239 2.163095 9.987348 5.830081 41 H 5.641193 9.388978 2.141594 9.781050 5.299104 42 H 1.081186 6.863258 4.882231 8.275367 3.152559 43 H 7.558686 1.079931 9.797261 2.941661 8.489012 44 H 3.136003 8.552045 5.751028 8.775876 1.080514 45 H 9.163879 2.726648 11.317428 2.162044 9.695375 46 H 7.457131 4.031384 8.803725 2.146765 7.220791 47 H 10.970542 5.067832 13.169758 3.406303 11.140371 48 H 9.612655 5.890394 11.101022 3.406752 9.088467 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152852 8.075669 7.531879 8.391884 33 H 5.793983 4.974086 6.893736 6.218492 7.075129 34 H 7.004491 6.441836 8.237055 7.763185 8.570227 35 H 6.184699 4.663334 7.125241 5.846747 6.979247 36 H 7.651413 6.350100 8.709229 7.585743 8.679466 37 H 6.461339 5.534569 7.555022 6.775351 7.690651 38 H 6.962705 5.268642 7.825767 6.358758 7.562025 39 H 8.745061 6.945765 9.631620 8.025409 9.311099 40 H 11.158254 10.231465 12.394080 11.563464 12.578627 41 H 11.162323 9.422286 12.094408 10.502061 11.793519 42 H 9.289290 8.602908 10.445473 9.838569 10.693883 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947874 8.450155 10.721568 9.342931 10.443900 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400831 3.328652 0.000000 34 H 9.948962 2.561720 1.782501 0.000000 35 H 8.227824 3.061641 4.270754 4.700127 0.000000 36 H 9.964086 2.502123 4.748387 4.521417 1.777446 37 H 9.003248 2.487971 4.909421 4.831387 1.774742 38 H 8.742595 4.038741 2.568719 3.507329 3.451261 39 H 10.468093 4.301956 4.513870 4.670638 3.444753 40 H 13.943664 4.520845 6.127502 4.696106 6.452371 41 H 12.943697 5.786644 6.577090 6.217056 5.483990 42 H 12.003037 4.678375 3.636204 2.534514 6.707310 43 H 6.618761 5.166375 4.632643 5.208079 5.933093 44 H 11.474952 6.864969 4.778418 5.186551 7.124937 45 H 4.587305 6.825601 5.997894 7.008176 6.640112 46 H 4.600529 5.593201 4.470956 5.942201 3.822963 47 H 2.674482 8.950906 7.788146 9.076926 8.139956 48 H 2.673191 8.068385 6.704412 8.303178 6.075078 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964537 4.801583 0.000000 39 H 3.097217 4.633688 2.389004 0.000000 40 H 4.973698 6.199886 5.988074 4.955817 0.000000 41 H 4.461148 6.230694 4.723859 2.501634 4.297755 42 H 6.204772 6.991352 4.582091 5.345859 4.213189 43 H 6.842570 5.654551 6.600918 8.272235 9.366280 44 H 7.148839 8.296943 3.767691 4.597773 6.605425 45 H 7.951038 6.661113 7.482470 9.248826 11.197194 46 H 5.534210 4.945365 4.347685 5.924004 9.469617 47 H 9.689434 8.460520 8.859897 10.691173 13.301847 48 H 7.841332 7.199078 6.451513 8.004084 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127440 0.000000 43 H 10.431395 7.514625 0.000000 44 H 5.501802 4.169017 9.341495 0.000000 45 H 11.600505 9.311781 2.266638 10.393272 0.000000 46 H 8.400479 8.025096 4.774357 7.657030 4.295509 47 H 13.147510 11.272957 4.702306 11.668673 2.461120 48 H 10.446414 10.258422 6.322362 9.332968 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907047029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3386 3165. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1623 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000712 -0.000003166 -0.000002003 2 9 0.000000515 -0.000002411 -0.000000078 3 9 -0.000000296 0.000001286 0.000000727 4 8 -0.000000322 0.000001414 0.000000670 5 7 -0.000000007 -0.000001138 0.000002967 6 7 0.000000245 -0.000000174 -0.000001511 7 7 -0.000000363 0.000000113 0.000003726 8 7 0.000000064 -0.000001170 0.000005353 9 7 -0.000000432 0.000002800 -0.000001253 10 6 0.000000085 -0.000000014 0.000000311 11 6 0.000000167 -0.000000403 -0.000001522 12 6 0.000000250 -0.000001417 0.000001488 13 6 -0.000000114 0.000000387 0.000000392 14 6 -0.000000057 0.000000989 -0.000002752 15 6 0.000000272 -0.000001101 -0.000001657 16 6 0.000000153 -0.000000889 0.000000310 17 6 -0.000000527 0.000001920 0.000000607 18 6 0.000000404 -0.000001103 -0.000001743 19 6 0.000000046 -0.000000586 0.000000235 20 6 -0.000000540 0.000002243 0.000000843 21 6 0.000000170 -0.000001964 0.000004130 22 6 0.000000762 -0.000002756 -0.000002034 23 6 -0.000000217 0.000000991 0.000000592 24 6 0.000000104 -0.000000323 -0.000001644 25 6 -0.000000323 0.000000077 0.000005419 26 6 0.000000339 -0.000001135 -0.000002085 27 6 -0.000000213 0.000001312 -0.000001089 28 6 0.000000214 -0.000000300 -0.000002040 29 6 -0.000000301 0.000002095 -0.000000909 30 6 -0.000000055 0.000001328 -0.000001497 31 6 -0.000000655 0.000001981 -0.000001180 32 1 0.000000414 -0.000001427 -0.000001904 33 1 0.000000206 -0.000001418 0.000001605 34 1 0.000000466 -0.000002617 0.000001060 35 1 -0.000000269 0.000002018 -0.000002401 36 1 -0.000000152 0.000001473 -0.000002669 37 1 0.000000108 0.000000673 -0.000004014 38 1 -0.000000461 0.000001552 0.000001905 39 1 -0.000000653 0.000002879 0.000000868 40 1 0.000000345 -0.000001584 0.000000158 41 1 -0.000000801 0.000003467 0.000001079 42 1 0.000000439 -0.000003127 0.000003537 43 1 0.000000943 -0.000003720 -0.000002109 44 1 -0.000000602 0.000001003 0.000006253 45 1 0.000000660 -0.000002397 -0.000002486 46 1 -0.000000366 0.000001953 -0.000000787 47 1 0.000000342 -0.000000995 -0.000002281 48 1 -0.000000700 0.000003380 -0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000064 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -9.09D-12 DEPred=-3.26D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-9.31043390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02897 0.00000 0.00000 0.00002 0.00002 3.02900 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00002 0.00002 -1.01975 D11 1.05769 0.00000 0.00000 0.00002 0.00002 1.05772 D12 3.12695 0.00000 0.00000 0.00002 0.00002 3.12698 D13 1.96668 0.00000 0.00000 0.00005 0.00005 1.96674 D14 -2.23904 0.00000 0.00000 0.00005 0.00005 -2.23898 D15 -0.16978 0.00000 0.00000 0.00005 0.00005 -0.16972 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00003 -0.00003 -3.01912 D19 0.12976 -0.00000 0.00000 -0.00003 -0.00003 0.12973 D20 -0.00441 -0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20720 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16422 0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91595 0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20574 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00001 0.00001 1.86189 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 0.00000 0.00000 0.00001 0.00001 -2.25645 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17301 0.00000 0.00000 0.00001 0.00001 -0.17300 D68 2.96503 0.00000 0.00000 0.00001 0.00001 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.348200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758474 -1.549783 2.613150 2 9 0 -3.555805 -0.925762 1.739886 3 9 0 -6.938360 -0.987069 -1.492544 4 8 0 -0.783356 0.307703 -1.220982 5 7 0 -2.204878 2.004741 0.785049 6 7 0 1.569470 -1.036510 0.238544 7 7 0 -1.995515 2.742845 -0.324621 8 7 0 -3.831027 3.466101 0.764917 9 7 0 8.697601 0.778813 -1.731821 10 6 0 -1.506805 -0.179107 -0.116123 11 6 0 -0.867427 -1.537323 0.291538 12 6 0 -1.388665 0.834265 1.047742 13 6 0 -2.976220 -0.397401 -0.489827 14 6 0 -0.783728 -2.490953 -0.902954 15 6 0 0.499029 -1.348840 0.899822 16 6 0 -3.934698 -0.765121 0.452718 17 6 0 -3.419998 -0.236727 -1.803087 18 6 0 2.669528 -0.932285 1.066359 19 6 0 -5.270008 -0.969410 0.152033 20 6 0 -4.751639 -0.432649 -2.158578 21 6 0 -3.307904 2.438390 1.413215 22 6 0 2.416816 -1.173175 2.389458 23 6 0 -5.651484 -0.795731 -1.169772 24 6 0 3.974359 -0.574138 0.479069 25 6 0 -2.994490 3.608089 -0.292228 26 6 0 5.158466 -0.666104 1.222943 27 6 0 4.034976 -0.132608 -0.849031 28 6 0 6.375827 -0.316987 0.660370 29 6 0 5.247860 0.217520 -1.423036 30 6 0 6.421630 0.126976 -0.666843 31 6 0 7.682347 0.488021 -1.256623 32 1 0 -1.519065 -1.968856 1.058436 33 1 0 -0.344492 1.144782 1.133280 34 1 0 -1.720146 0.407365 1.994153 35 1 0 -0.125940 -2.073310 -1.665887 36 1 0 -1.773977 -2.651241 -1.335305 37 1 0 -0.383425 -3.454994 -0.582208 38 1 0 -1.027234 1.242315 -1.341128 39 1 0 -2.694805 0.040859 -2.558935 40 1 0 -5.980317 -1.250613 0.919231 41 1 0 -5.092966 -0.308940 -3.179130 42 1 0 -3.676083 1.985268 2.323209 43 1 0 3.096195 -1.142918 3.228374 44 1 0 -3.115925 4.364878 -1.053829 45 1 0 5.135623 -1.024045 2.246407 46 1 0 3.118265 -0.065520 -1.422775 47 1 0 7.289898 -0.391365 1.238476 48 1 0 5.291613 0.561372 -2.450336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445784 0.000000 3 F 8.741546 4.679107 0.000000 4 O 4.530790 4.239652 6.295574 0.000000 5 N 4.975746 3.365199 6.045180 2.987444 0.000000 6 N 2.561234 5.341792 8.682298 3.077810 4.877866 7 N 5.885712 4.489474 6.301431 2.864037 1.349073 8 N 7.045465 4.507192 5.880679 4.817424 2.186399 9 N 9.345099 12.849291 15.737181 9.506390 11.256180 10 C 3.802522 2.863680 5.661195 1.407507 2.463454 11 C 2.834359 3.114337 6.351532 2.387238 3.818186 12 C 3.569929 2.876327 6.369414 2.406403 1.450939 13 C 4.990430 2.363622 4.129371 2.416693 2.826758 14 C 3.953122 4.137492 6.363080 2.816667 5.008022 15 C 1.744472 4.162497 7.821065 2.981016 4.309384 16 C 5.225803 1.351358 3.585428 3.726013 3.282507 17 C 6.219879 3.611907 3.610861 2.754475 3.633062 18 C 2.534955 6.261666 9.942963 4.323414 5.697815 19 C 6.537318 2.337022 2.342722 4.862739 4.317557 20 C 7.374193 4.107457 2.352176 4.144209 4.592580 21 C 5.820722 3.389055 5.775588 4.225182 1.341384 22 C 1.715217 6.012933 10.130346 5.046720 5.833810 23 C 7.481086 3.588159 1.340464 4.991878 4.852119 24 C 3.980968 7.643080 11.097082 5.128711 6.702777 25 C 7.009252 5.000037 6.173358 4.079736 2.086801 26 C 4.698244 8.733452 12.402020 6.498179 7.844999 27 C 4.972982 8.059252 11.025349 4.852685 6.795164 28 C 6.073532 10.008660 13.503764 7.428569 8.890133 29 C 6.290370 9.424208 12.245809 6.035274 7.975783 30 C 6.755828 10.317452 13.431762 7.228524 8.947102 31 C 8.189494 11.716395 14.696824 8.467699 10.209118 32 H 2.789255 2.387620 6.069610 3.304502 4.041603 33 H 3.266072 3.868806 7.410725 2.536899 2.078902 34 H 3.218251 2.282877 6.428940 3.350313 2.061190 35 H 4.400731 4.967911 6.900655 2.509853 5.192261 36 H 4.818383 3.950821 5.428172 3.122458 5.134174 37 H 3.891539 4.674733 7.063041 3.837430 5.915724 38 H 5.159542 4.537276 6.319374 0.973350 2.547306 39 H 6.419170 4.489492 4.494618 2.348395 3.908847 40 H 6.954866 2.580166 2.608440 5.832431 4.986909 41 H 8.326436 5.190380 2.590350 4.773607 5.422995 42 H 5.678551 2.971334 5.834142 4.872718 2.128558 43 H 2.451322 6.819960 11.090701 6.078815 6.631664 44 H 7.964980 5.999101 6.591420 4.682893 3.127575 45 H 4.423837 8.706730 12.639707 6.987893 8.074160 46 H 4.905134 7.435432 10.099002 3.924623 6.123424 47 H 6.774302 10.870431 14.500230 8.468475 9.802943 48 H 7.116545 9.901835 12.364759 6.203298 8.291466 6 7 8 9 10 6 N 0.000000 7 N 5.225877 0.000000 8 N 7.050953 2.253730 0.000000 9 N 7.614984 10.962680 13.054567 0.000000 10 C 3.213160 2.969868 4.412004 10.375837 0.000000 11 C 2.488391 4.469012 5.834489 10.047299 1.555552 12 C 3.592376 2.427823 3.601622 10.462399 1.547728 13 C 4.647826 3.293967 4.151111 11.798479 1.531824 14 C 2.992652 5.403290 6.895964 10.063497 2.546876 15 C 1.296412 4.946099 6.476978 8.869556 2.534520 16 C 5.515015 4.082954 4.243991 12.912432 2.561572 17 C 5.450019 3.618407 4.524879 12.160288 2.551367 18 C 1.380676 6.099511 7.854546 6.862603 4.405372 19 C 6.840355 4.972961 4.703196 14.202087 3.854631 20 C 6.787287 4.587306 4.959295 13.510433 3.842506 21 C 6.102751 2.198893 1.322927 12.521086 3.526206 22 C 2.315838 6.493851 7.949689 7.761666 4.760348 23 C 7.360945 5.157704 5.021982 14.446152 4.320736 24 C 2.460718 6.876605 8.793708 5.387719 5.527519 25 C 6.533281 1.321987 1.355548 12.115371 4.072724 26 C 3.739938 8.074363 9.904337 4.831552 6.815872 27 C 2.842284 6.701497 8.799405 4.832191 5.590229 28 C 4.878188 8.967282 10.885888 3.509130 7.921985 29 C 4.226582 7.749211 9.887700 3.508719 6.891360 30 C 5.071181 8.820897 10.877347 2.595980 7.953431 31 C 6.475105 9.980675 12.062892 1.158064 9.283659 32 H 3.328745 4.933557 5.913551 10.941457 2.140781 33 H 3.036748 2.721242 4.204776 9.492216 2.159783 34 H 3.998564 3.302576 3.914423 11.070244 2.200620 35 H 2.752495 5.337571 7.093769 9.273285 2.810083 36 H 4.032740 5.492424 6.787066 11.026170 2.769338 37 H 3.215043 6.409243 7.848711 10.085225 3.494375 38 H 3.798852 2.054859 4.152337 9.743710 1.936767 39 H 5.212548 3.575178 4.906249 11.446204 2.725263 40 H 7.583433 5.776982 5.185620 15.052837 4.715123 41 H 7.523158 5.201520 5.603475 13.908905 4.717988 42 H 6.402561 3.226334 2.155261 13.076958 3.916710 43 H 3.358764 7.324509 8.677446 7.724787 5.770806 44 H 7.266233 2.101917 2.151048 12.364422 4.910841 45 H 4.092568 8.464796 10.136914 5.635981 7.100515 46 H 2.470135 5.936632 8.096357 5.651318 4.807444 47 H 5.842890 9.923982 11.780461 3.489070 8.902920 48 H 4.861856 7.898083 10.099398 3.487735 7.226019 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059519 0.000000 15 C 1.507560 2.889847 3.861828 2.489957 0.000000 16 C 3.167084 3.065024 1.393661 3.839916 4.494281 17 C 3.548891 3.660678 1.395495 3.583531 4.888894 18 C 3.671031 4.426057 5.880671 4.269966 2.216375 19 C 4.441251 4.372684 2.449622 4.853329 5.829661 20 C 4.723397 4.816134 2.436818 4.643008 6.145139 21 C 4.797956 2.527898 3.431224 6.002877 5.394389 22 C 3.914093 4.506851 6.162544 4.777028 2.434704 23 C 5.056935 5.074040 2.788912 5.161397 6.512907 24 C 4.940221 5.573959 7.020010 5.312585 3.585403 25 C 5.598254 3.473945 4.010403 6.516040 6.180357 26 C 6.159377 6.719132 8.317385 6.569565 4.720264 27 C 5.225675 5.826532 7.025383 5.365129 4.128030 28 C 7.354589 7.858930 9.422855 7.643908 5.971500 29 C 6.589080 7.108346 8.299669 6.632222 5.513670 30 C 7.537820 8.027501 9.414132 7.669842 6.301562 31 C 8.921741 9.365535 10.722733 8.981859 7.721682 32 H 1.094982 2.806174 2.643841 2.158786 2.117140 33 H 2.859314 1.092719 3.455257 4.190197 2.642760 34 H 2.721735 1.089870 2.897504 4.203612 3.034230 35 H 2.160694 4.172799 3.509400 1.090494 2.738304 36 H 2.170084 4.239827 2.690728 1.092343 3.443631 37 H 2.162210 4.697339 4.009987 1.092015 2.722319 38 H 3.227619 2.450273 2.685502 3.766773 3.750389 39 H 3.735661 3.917092 2.133652 3.578346 4.908649 40 H 5.159248 5.044452 3.426078 5.644762 6.480119 41 H 5.604430 5.735434 3.423563 5.339634 6.999260 42 H 4.942153 2.860752 3.752344 6.229799 5.529364 43 H 4.948824 5.364548 7.159262 5.825708 3.494257 44 H 6.457688 4.457045 4.797594 7.243226 7.037842 45 H 6.334159 6.888864 8.583801 6.863600 4.839089 46 H 4.581573 5.217804 6.174405 4.623687 3.728507 47 H 8.291674 8.766755 10.410583 8.612631 6.866392 48 H 7.060890 7.545669 8.551017 6.972864 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634779 6.767559 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756229 1.392130 8.107008 2.428115 0.000000 21 C 3.402633 4.184903 6.871060 4.129592 4.804679 22 C 6.652759 7.247260 1.368387 8.008424 8.521723 23 C 2.362364 2.386021 8.617318 1.386672 1.385383 24 C 7.911406 7.745877 1.475047 9.258592 9.117030 25 C 4.534744 4.152874 7.385247 5.131165 4.785227 26 C 9.126263 9.106661 2.508024 10.487703 10.473747 27 C 8.100020 7.516496 2.484482 9.396015 8.888731 28 C 10.322348 10.101151 3.778898 11.675168 11.479562 29 C 9.423556 8.688070 3.763899 10.701178 10.047573 30 C 10.454797 9.913677 4.266649 11.771450 11.286292 31 C 11.808808 11.139388 5.704548 13.109994 12.500607 32 H 2.766072 3.847354 4.314957 3.986231 4.812343 33 H 4.123163 4.470969 3.661011 5.449162 5.722549 34 H 2.941936 4.209915 4.682382 4.229709 5.209679 35 H 4.550438 3.773948 4.072069 5.566406 4.932708 36 H 3.379820 2.959406 5.335497 4.154873 3.803472 37 H 4.573623 4.590051 4.289796 5.531360 5.540831 38 H 3.962452 2.850665 4.918428 5.012224 4.164723 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336204 4.693523 7.096377 3.998090 5.204763 43 H 7.568385 8.282364 2.213757 8.915567 9.545272 44 H 5.408971 4.672110 8.125675 5.877823 5.187706 45 H 9.249598 9.498259 2.735426 10.614450 10.840276 46 H 7.331521 6.551552 2.673655 8.582550 7.912748 47 H 11.258270 11.134491 4.655108 12.620053 12.511606 48 H 9.762792 8.772004 4.633949 10.984692 10.096539 21 22 23 24 25 21 C 0.000000 22 C 6.838778 0.000000 23 C 4.756441 8.826554 0.000000 24 C 7.935951 2.536607 9.768553 0.000000 25 C 2.091641 7.702868 5.217598 8.163993 0.000000 26 C 9.019619 3.022337 11.072349 1.401398 9.329264 27 C 8.102202 3.766833 9.714428 1.400883 7.982246 28 C 10.096214 4.404154 12.175172 2.421992 10.203750 29 C 9.283194 4.948126 10.949270 2.422092 8.983932 30 C 10.214359 5.202875 12.118763 2.791740 10.045985 31 C 11.476829 6.616592 13.395768 4.229655 11.165113 32 H 4.769658 4.230353 4.839217 5.697246 5.924821 33 H 3.245551 3.817818 6.101951 4.694162 3.888759 34 H 2.642637 4.446215 5.187801 5.973794 4.134746 35 H 6.321488 4.870490 5.692976 4.864238 6.511054 36 H 5.984283 5.798386 4.301788 6.375710 6.461956 37 H 6.875047 4.677483 5.930376 5.330659 7.535841 38 H 3.770737 5.622575 5.056350 5.623927 3.250719 39 H 4.679960 7.217281 3.372181 7.354280 4.237087 40 H 4.581981 8.525222 2.163095 9.987339 5.830075 41 H 5.641267 9.388977 2.141594 9.781060 5.299143 42 H 1.081186 6.863204 4.882323 8.275305 3.152559 43 H 7.558641 1.079931 9.797250 2.941660 8.489002 44 H 3.136003 8.552046 5.751033 8.775864 1.080514 45 H 9.163832 2.726648 11.317423 2.162043 9.695364 46 H 7.457081 4.031383 8.803733 2.146765 7.220756 47 H 10.970481 5.067831 13.169758 3.406303 11.140347 48 H 9.612591 5.890392 11.101033 3.406751 9.088422 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805413 6.152854 8.075670 7.531880 8.391885 33 H 5.793953 4.974035 6.893700 6.218438 7.075082 34 H 7.004456 6.441793 8.237016 7.763139 8.570183 35 H 6.184700 4.663346 7.125245 5.846760 6.979256 36 H 7.651416 6.350111 8.709234 7.585755 8.679476 37 H 6.461349 5.534592 7.555036 6.775376 7.690673 38 H 6.962716 5.268638 7.825774 6.358752 7.562025 39 H 8.745071 6.945777 9.631632 8.025423 9.311113 40 H 11.158242 10.231460 12.394069 11.563459 12.578619 41 H 11.162333 9.422302 12.094421 10.502081 11.793537 42 H 9.289220 8.602844 10.445396 9.838498 10.693805 43 H 2.915831 4.304331 4.246504 5.302459 5.276729 44 H 9.947865 8.450131 10.721553 9.342901 10.443875 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400781 3.328659 0.000000 34 H 9.948916 2.561724 1.782501 0.000000 35 H 8.227834 3.061641 4.270741 4.700121 0.000000 36 H 9.964097 2.502124 4.748382 4.521423 1.777446 37 H 9.003271 2.487971 4.909415 4.831385 1.774742 38 H 8.742592 4.038741 2.568725 3.507330 3.451256 39 H 10.468107 4.301941 4.513875 4.670642 3.444752 40 H 13.943657 4.520843 6.127500 4.696106 6.452395 41 H 12.943717 5.786627 6.577096 6.217062 5.484000 42 H 12.002953 4.678405 3.636185 2.534510 6.707344 43 H 6.618758 5.166375 4.632636 5.208053 5.933092 44 H 11.474922 6.864970 4.778421 5.186550 7.124949 45 H 4.587305 6.825599 5.997876 7.008147 6.640108 46 H 4.600528 5.593204 4.470898 5.942157 3.822982 47 H 2.674482 8.950906 7.788114 9.076888 8.139958 48 H 2.673190 8.068387 6.704353 8.303129 6.075095 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964522 4.801579 0.000000 39 H 3.097191 4.633672 2.389004 0.000000 40 H 4.973729 6.199904 5.988066 4.955817 0.000000 41 H 4.461138 6.230685 4.723856 2.501635 4.297755 42 H 6.204832 6.991387 4.582111 5.345929 4.213262 43 H 6.842571 5.654554 6.600936 8.272240 9.366259 44 H 7.148844 8.296950 3.767701 4.597807 6.605410 45 H 7.951037 6.661115 7.482486 9.248834 11.197180 46 H 5.534224 4.945394 4.347673 5.924015 9.469616 47 H 9.689438 8.460532 8.859907 10.691185 13.301835 48 H 7.841347 7.199108 6.451500 8.004098 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127534 0.000000 43 H 10.431394 7.514560 0.000000 44 H 5.501833 4.169017 9.341494 0.000000 45 H 11.600510 9.311714 2.266640 10.393271 0.000000 46 H 8.400497 8.025041 4.774354 7.657001 4.295509 47 H 13.147522 11.272877 4.702305 11.668661 2.461120 48 H 10.446437 10.258351 6.322358 9.332929 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905740659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2521 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000001012 -0.000003188 -0.000001941 2 9 0.000000589 -0.000002410 -0.000000068 3 9 -0.000000313 0.000001277 0.000000720 4 8 -0.000000405 0.000001384 0.000000706 5 7 0.000000256 -0.000001177 0.000003497 6 7 -0.000000168 -0.000000229 -0.000001731 7 7 -0.000000291 0.000000412 0.000004307 8 7 -0.000000168 -0.000001288 0.000005429 9 7 -0.000000642 0.000002676 -0.000001151 10 6 -0.000000196 0.000000081 0.000000183 11 6 0.000000303 -0.000000559 -0.000001593 12 6 0.000000090 -0.000001498 0.000001468 13 6 0.000000072 0.000000324 0.000000439 14 6 -0.000000023 0.000001133 -0.000002670 15 6 0.000000493 -0.000001037 -0.000001719 16 6 0.000000116 -0.000000847 0.000000010 17 6 -0.000000373 0.000001903 0.000000799 18 6 0.000000269 -0.000001197 -0.000001731 19 6 0.000000182 -0.000000627 0.000000403 20 6 -0.000000516 0.000002269 0.000000804 21 6 0.000000050 -0.000001984 0.000003623 22 6 0.000000538 -0.000002747 -0.000001789 23 6 -0.000000313 0.000000973 0.000000622 24 6 0.000000298 -0.000000286 -0.000001620 25 6 -0.000000417 0.000000116 0.000005009 26 6 0.000000460 -0.000001139 -0.000001981 27 6 -0.000000189 0.000001349 -0.000001188 28 6 0.000000180 -0.000000414 -0.000001927 29 6 -0.000000452 0.000002175 -0.000001145 30 6 -0.000000346 0.000001206 -0.000001299 31 6 -0.000000038 0.000002224 -0.000001468 32 1 0.000000423 -0.000001446 -0.000001888 33 1 0.000000237 -0.000001461 0.000001545 34 1 0.000000545 -0.000002517 0.000001073 35 1 -0.000000315 0.000001961 -0.000002376 36 1 -0.000000164 0.000001481 -0.000002676 37 1 0.000000096 0.000000633 -0.000004011 38 1 -0.000000437 0.000001496 0.000001888 39 1 -0.000000720 0.000002933 0.000000834 40 1 0.000000305 -0.000001599 0.000000103 41 1 -0.000000810 0.000003486 0.000001039 42 1 0.000000558 -0.000003116 0.000003416 43 1 0.000000907 -0.000003758 -0.000002055 44 1 -0.000000618 0.000001069 0.000006259 45 1 0.000000666 -0.000002356 -0.000002499 46 1 -0.000000398 0.000001948 -0.000000801 47 1 0.000000345 -0.000000978 -0.000002266 48 1 -0.000000678 0.000003346 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000072 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 7.50D-11 DEPred=-3.35D-11 R=-2.24D+00 Trust test=-2.24D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-8.24444422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981796D-03 Quartic linear search produced a step of -0.87471. Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 -0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00001 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00001 0.00000 0.00001 -0.82199 D7 1.29999 0.00000 0.00001 0.00000 0.00001 1.30000 D8 3.02900 -0.00000 -0.00002 -0.00001 -0.00003 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00002 -0.00000 -0.00002 -1.01977 D11 1.05772 -0.00000 -0.00002 -0.00001 -0.00003 1.05769 D12 3.12698 -0.00000 -0.00002 -0.00001 -0.00003 3.12695 D13 1.96674 -0.00000 -0.00005 -0.00001 -0.00006 1.96668 D14 -2.23898 -0.00000 -0.00005 -0.00001 -0.00006 -2.23905 D15 -0.16972 -0.00000 -0.00005 -0.00001 -0.00006 -0.16978 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00002 0.00001 0.00003 -3.01909 D19 0.12973 0.00000 0.00003 0.00001 0.00003 0.12977 D20 -0.00441 0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D22 -0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 -0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13236 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00001 0.00000 -0.00001 -0.92972 D31 1.22383 -0.00000 -0.00001 0.00000 -0.00001 1.22382 D32 -3.00988 0.00000 -0.00001 0.00000 -0.00001 -3.00989 D33 -2.99580 -0.00000 -0.00001 0.00000 -0.00001 -2.99581 D34 -0.84226 -0.00000 -0.00001 0.00001 -0.00001 -0.84227 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00001 1.20721 D36 1.16423 -0.00000 -0.00001 0.00000 -0.00001 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00001 -2.96542 D38 -0.91594 -0.00000 -0.00001 0.00000 -0.00001 -0.91594 D39 1.29037 0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 -0.00001 0.00000 -0.00001 -3.04299 D49 0.09975 -0.00000 -0.00001 -0.00000 -0.00001 0.09974 D50 1.18183 0.00000 -0.00001 0.00000 -0.00001 1.18182 D51 -1.95863 0.00000 -0.00001 -0.00000 -0.00001 -1.95864 D52 -0.93700 -0.00000 -0.00001 -0.00000 -0.00001 -0.93700 D53 2.20574 -0.00000 -0.00001 -0.00000 -0.00001 2.20572 D54 1.10591 0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 -0.00001 0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 -0.00001 0.00001 -0.00000 -1.28326 D65 -2.25645 0.00000 -0.00001 0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 -0.00001 0.00001 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00001 0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00001 0.00001 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14035 D71 -3.13514 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 0.00000 -0.00001 -0.00001 -0.00001 -2.95750 D90 0.18417 -0.00000 -0.00001 -0.00000 -0.00001 0.18416 D91 0.19220 -0.00000 -0.00001 -0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 -0.00000 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.827122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549778 2.613157 2 9 0 -3.555806 -0.925779 1.739885 3 9 0 -6.938354 -0.987056 -1.492553 4 8 0 -0.783351 0.307711 -1.220966 5 7 0 -2.204882 2.004743 0.785061 6 7 0 1.569473 -1.036509 0.238548 7 7 0 -1.995493 2.742863 -0.324593 8 7 0 -3.831067 3.466062 0.764879 9 7 0 8.697602 0.778801 -1.731837 10 6 0 -1.506804 -0.179103 -0.116111 11 6 0 -0.867424 -1.537319 0.291548 12 6 0 -1.388669 0.834268 1.047757 13 6 0 -2.976216 -0.397395 -0.489822 14 6 0 -0.783729 -2.490948 -0.902945 15 6 0 0.499033 -1.348837 0.899829 16 6 0 -3.934696 -0.765128 0.452717 17 6 0 -3.419993 -0.236706 -1.803080 18 6 0 2.669533 -0.932285 1.066359 19 6 0 -5.270006 -0.969414 0.152028 20 6 0 -4.751632 -0.432624 -2.158576 21 6 0 -3.307946 2.438357 1.413185 22 6 0 2.416824 -1.173173 2.389460 23 6 0 -5.651479 -0.795720 -1.169776 24 6 0 3.974363 -0.574140 0.479066 25 6 0 -2.994492 3.608082 -0.292232 26 6 0 5.158471 -0.666094 1.222942 27 6 0 4.034979 -0.132624 -0.849039 28 6 0 6.375830 -0.316980 0.660365 29 6 0 5.247862 0.217501 -1.423047 30 6 0 6.421632 0.126968 -0.666853 31 6 0 7.682349 0.488011 -1.256636 32 1 0 -1.519060 -1.968853 1.058448 33 1 0 -0.344497 1.144786 1.133298 34 1 0 -1.720152 0.407367 1.994167 35 1 0 -0.125946 -2.073304 -1.665882 36 1 0 -1.773980 -2.651239 -1.335290 37 1 0 -0.383422 -3.454989 -0.582201 38 1 0 -1.027219 1.242327 -1.341104 39 1 0 -2.694798 0.040890 -2.558924 40 1 0 -5.980316 -1.250626 0.919220 41 1 0 -5.092957 -0.308903 -3.179127 42 1 0 -3.676148 1.985216 2.323160 43 1 0 3.096204 -1.142916 3.228375 44 1 0 -3.115914 4.364877 -1.053829 45 1 0 5.135628 -1.024023 2.246410 46 1 0 3.118268 -0.065546 -1.422783 47 1 0 7.289901 -0.391348 1.238472 48 1 0 5.291614 0.561342 -2.450351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530784 4.239651 6.295573 0.000000 5 N 4.975748 3.365211 6.045176 2.987442 0.000000 6 N 2.561234 5.341794 8.682297 3.077806 4.877873 7 N 5.885705 4.489497 6.301452 2.864042 1.349073 8 N 7.045477 4.507181 5.880603 4.817399 2.186399 9 N 9.345099 12.849298 15.737173 9.506386 11.256192 10 C 3.802521 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114331 6.351535 2.387237 3.818187 12 C 3.569931 2.876332 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953123 4.137477 6.363077 2.816670 5.008021 15 C 1.744472 4.162498 7.821068 2.981011 4.309387 16 C 5.225810 1.351358 3.585428 3.726013 3.282513 17 C 6.219883 3.611906 3.610861 2.754474 3.633052 18 C 2.534955 6.261672 9.942964 4.323408 5.697823 19 C 6.537326 2.337022 2.342722 4.862739 4.317560 20 C 7.374199 4.107457 2.352176 4.144209 4.592570 21 C 5.820737 3.389038 5.775520 4.225161 1.341385 22 C 1.715217 6.012941 10.130351 5.046713 5.833816 23 C 7.481095 3.588160 1.340464 4.991878 4.852114 24 C 3.980968 7.643086 11.097080 5.128705 6.702786 25 C 7.009252 5.000047 6.173339 4.079723 2.086802 26 C 4.698244 8.733458 12.402020 6.498171 7.845003 27 C 4.972983 8.059258 11.025344 4.852683 6.795181 28 C 6.073532 10.008666 13.503761 7.428561 8.890139 29 C 6.290370 9.424214 12.245802 6.035272 7.975799 30 C 6.755828 10.317458 13.431756 7.228520 8.947113 31 C 8.189494 11.716402 14.696817 8.467695 10.209130 32 H 2.789255 2.387613 6.069619 3.304503 4.041603 33 H 3.266070 3.868811 7.410722 2.536897 2.078900 34 H 3.218258 2.282885 6.428939 3.350314 2.061191 35 H 4.400734 4.967897 6.900644 2.509853 5.192260 36 H 4.818383 3.950800 5.428167 3.122467 5.134173 37 H 3.891540 4.674720 7.063043 3.837430 5.915724 38 H 5.159530 4.537282 6.319383 0.973350 2.547302 39 H 6.419173 4.489492 4.494617 2.348394 3.908833 40 H 6.954876 2.580167 2.608440 5.832431 4.986915 41 H 8.326443 5.190380 2.590350 4.773606 5.422981 42 H 5.678576 2.971294 5.834043 4.872692 2.128557 43 H 2.451321 6.819970 11.090708 6.078807 6.631670 44 H 7.964977 5.999115 6.591411 4.682881 3.127576 45 H 4.423837 8.706736 12.639709 6.987884 8.074159 46 H 4.905134 7.435438 10.098995 3.924625 6.123446 47 H 6.774301 10.870437 14.500228 8.468466 9.802945 48 H 7.116546 9.901841 12.364750 6.203299 8.291486 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050958 2.253730 0.000000 9 N 7.614984 10.962671 13.054597 0.000000 10 C 3.213161 2.969877 4.411981 10.375839 0.000000 11 C 2.488391 4.469019 5.834470 10.047299 1.555552 12 C 3.592385 2.427822 3.601621 10.462413 1.547728 13 C 4.647825 3.293986 4.151066 11.798477 1.531824 14 C 2.992650 5.403300 6.895932 10.063496 2.546875 15 C 1.296412 4.946097 6.476977 8.869557 2.534520 16 C 5.515015 4.082979 4.243955 12.912433 2.561572 17 C 5.450018 3.618419 4.524808 12.160280 2.551367 18 C 1.380677 6.099503 7.854563 6.862604 4.405373 19 C 6.840355 4.972987 4.703146 14.202086 3.854631 20 C 6.787286 4.587321 4.959212 13.510424 3.842506 21 C 6.102761 2.198893 1.322927 12.521121 3.526182 22 C 2.315838 6.493841 7.949711 7.761666 4.760348 23 C 7.360944 5.157726 5.021910 14.446146 4.320736 24 C 2.460718 6.876596 8.793729 5.387720 5.527521 25 C 6.533279 1.321987 1.355548 12.115376 4.072715 26 C 3.739939 8.074346 9.904359 4.831552 6.815871 27 C 2.842283 6.701498 8.799430 4.832192 5.590233 28 C 4.878189 8.967265 10.885912 3.509129 7.921985 29 C 4.226581 7.749210 9.887726 3.508719 6.891364 30 C 5.071181 8.820887 10.877373 2.595980 7.953433 31 C 6.475105 9.980666 12.062921 1.158064 9.283661 32 H 3.328744 4.933565 5.913532 10.941457 2.140781 33 H 3.036759 2.721229 4.204787 9.492233 2.159783 34 H 3.998576 3.302576 3.914426 11.070260 2.200622 35 H 2.752497 5.337577 7.093736 9.273287 2.810081 36 H 4.032740 5.492442 6.787024 11.026171 2.769339 37 H 3.215038 6.409252 7.848683 10.085218 3.494375 38 H 3.798842 2.054862 4.152316 9.743698 1.936768 39 H 5.212547 3.575181 4.906177 11.446194 2.725264 40 H 7.583434 5.777009 5.185580 15.052838 4.715123 41 H 7.523156 5.201531 5.603384 13.908891 4.717988 42 H 6.402576 3.226334 2.155260 13.077008 3.916679 43 H 3.358764 7.324496 8.677475 7.724789 5.770806 44 H 7.266227 2.101917 2.151048 12.364416 4.910835 45 H 4.092570 8.464773 10.136933 5.635981 7.100513 46 H 2.470133 5.936643 8.096380 5.651319 4.807450 47 H 5.842891 9.923961 11.780486 3.489069 8.902919 48 H 4.861855 7.898089 10.099426 3.487736 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521303 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167082 3.065027 1.393661 3.839905 4.494283 17 C 3.548896 3.660673 1.395495 3.583537 4.888897 18 C 3.671031 4.426066 5.880671 4.269966 2.216375 19 C 4.441250 4.372684 2.449622 4.853320 5.829663 20 C 4.723402 4.816130 2.436818 4.643012 6.145142 21 C 4.797939 2.527897 3.431177 6.002848 5.394392 22 C 3.914093 4.506857 6.162546 4.777028 2.434704 23 C 5.056937 5.074037 2.788912 5.161394 6.512910 24 C 4.940221 5.573970 7.020010 5.312584 3.585404 25 C 5.598247 3.473944 4.010390 6.516028 6.180353 26 C 6.159378 6.719138 8.317385 6.569568 4.720265 27 C 5.225674 5.826549 7.025383 5.365123 4.128029 28 C 7.354590 7.858937 9.422854 7.643910 5.971501 29 C 6.589079 7.108363 8.299667 6.632217 5.513669 30 C 7.537820 8.027513 9.414131 7.669841 6.301561 31 C 8.921741 9.365548 10.722731 8.981858 7.721682 32 H 1.094982 2.806172 2.643846 2.158786 2.117140 33 H 2.859315 1.092719 3.455255 4.190200 2.642764 34 H 2.721738 1.089870 2.897506 4.203614 3.034239 35 H 2.160695 4.172802 3.509391 1.090494 2.738306 36 H 2.170084 4.239827 2.690725 1.092343 3.443631 37 H 2.162210 4.697340 4.009987 1.092015 2.722318 38 H 3.227618 2.450268 2.685509 3.766777 3.750380 39 H 3.735670 3.917086 2.133652 3.578360 4.908652 40 H 5.159246 5.044454 3.426079 5.644750 6.480122 41 H 5.604437 5.735428 3.423563 5.339642 6.999263 42 H 4.942128 2.860751 3.752281 6.229759 5.529369 43 H 4.948823 5.364554 7.159265 5.825707 3.494256 44 H 6.457682 4.457044 4.797588 7.243217 7.037836 45 H 6.334161 6.888865 8.583801 6.863606 4.839091 46 H 4.581571 5.217827 6.174405 4.623677 3.728505 47 H 8.291675 8.766761 10.410581 8.612635 6.866393 48 H 7.060888 7.545690 8.551015 6.972857 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767558 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402592 4.184839 6.871083 4.129540 4.804607 22 C 6.652765 7.247261 1.368387 8.008431 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745873 1.475047 9.258594 9.117027 25 C 4.534744 4.152844 7.385248 5.131160 4.785195 26 C 9.126266 9.106658 2.508024 10.487706 10.473744 27 C 8.100022 7.516491 2.484482 9.396015 8.888725 28 C 10.322350 10.101146 3.778898 11.675169 11.479557 29 C 9.423557 8.688063 3.763899 10.701176 10.047565 30 C 10.454798 9.913670 4.266649 11.771449 11.286285 31 C 11.808809 11.139381 5.704548 13.109993 12.500598 32 H 2.766073 3.847365 4.314957 3.986235 4.812355 33 H 4.123165 4.470963 3.661022 5.449162 5.722543 34 H 2.941941 4.209913 4.682396 4.229712 5.209677 35 H 4.550424 3.773945 4.072072 5.566392 4.932702 36 H 3.379805 2.959418 5.335497 4.154858 3.803480 37 H 4.573615 4.590060 4.289792 5.531354 5.540840 38 H 3.962460 2.850671 4.918413 5.012233 4.164730 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336135 4.693444 7.096410 3.998004 5.204669 43 H 7.568392 8.282365 2.213758 8.915575 9.545275 44 H 5.408977 4.672088 8.125671 5.877827 5.187683 45 H 9.249602 9.498257 2.735426 10.614454 10.840275 46 H 7.331522 6.551547 2.673655 8.582549 7.912741 47 H 11.258273 11.134486 4.655109 12.620055 12.511601 48 H 9.762793 8.771997 4.633949 10.984689 10.096529 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756374 8.826559 0.000000 24 C 7.935978 2.536607 9.768552 0.000000 25 C 2.091640 7.702870 5.217580 8.163996 0.000000 26 C 9.019646 3.022337 11.072349 1.401398 9.329262 27 C 8.102232 3.766834 9.714424 1.400883 7.982254 28 C 10.096244 4.404154 12.175170 2.421992 10.203749 29 C 9.283226 4.948127 10.949265 2.422092 8.983941 30 C 10.214391 5.202875 12.118758 2.791740 10.045989 31 C 11.476863 6.616593 13.395763 4.229655 11.165117 32 H 4.769639 4.230353 4.839226 5.697246 5.924816 33 H 3.245566 3.817822 6.101948 4.694175 3.888758 34 H 2.642641 4.446227 5.187801 5.973809 4.134748 35 H 6.321461 4.870494 5.692965 4.864240 6.511038 36 H 5.984242 5.798386 4.301784 6.375710 6.461944 37 H 6.875022 4.677481 5.930378 5.330654 7.535830 38 H 3.770718 5.622559 5.056359 5.623913 3.250707 39 H 4.679899 7.217280 3.372181 7.354275 4.237047 40 H 4.581938 8.525231 2.163095 9.987342 5.830078 41 H 5.641191 9.388979 2.141594 9.781055 5.299103 42 H 1.081186 6.863245 4.882227 8.275344 3.152559 43 H 7.558675 1.079931 9.797256 2.941661 8.489007 44 H 3.136003 8.552042 5.751025 8.775859 1.080514 45 H 9.163857 2.726647 11.317425 2.162044 9.695357 46 H 7.457109 4.031384 8.803728 2.146765 7.220770 47 H 10.970511 5.067831 13.169757 3.406303 11.140343 48 H 9.612624 5.890393 11.101025 3.406751 9.088435 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391885 33 H 5.793960 4.974057 6.893709 6.218460 7.075097 34 H 7.004467 6.441812 8.237028 7.763158 8.570199 35 H 6.184707 4.663343 7.125250 5.846757 6.979258 36 H 7.651419 6.350107 8.709237 7.585752 8.679476 37 H 6.461350 5.534580 7.555035 6.775364 7.690666 38 H 6.962697 5.268630 7.825755 6.358744 7.562012 39 H 8.745065 6.945770 9.631625 8.025414 9.311104 40 H 11.158247 10.231461 12.394073 11.563460 12.578621 41 H 11.162328 9.422293 12.094414 10.502070 11.793527 42 H 9.289264 8.602882 10.445443 9.838540 10.693851 43 H 2.915830 4.304334 4.246504 5.302461 5.276730 44 H 9.947854 8.450132 10.721542 9.342902 10.443870 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400797 3.328656 0.000000 34 H 9.948932 2.561724 1.782501 0.000000 35 H 8.227836 3.061641 4.270746 4.700125 0.000000 36 H 9.964097 2.502123 4.748384 4.521421 1.777446 37 H 9.003264 2.487972 4.909417 4.831388 1.774742 38 H 8.742579 4.038741 2.568713 3.507327 3.451258 39 H 10.468097 4.301954 4.513868 4.670640 3.444756 40 H 13.943659 4.520844 6.127502 4.696109 6.452379 41 H 12.943704 5.786641 6.577089 6.217059 5.483997 42 H 12.003001 4.678375 3.636207 2.534515 6.707308 43 H 6.618759 5.166374 4.632639 5.208064 5.933095 44 H 11.474916 6.864968 4.778417 5.186551 7.124934 45 H 4.587305 6.825601 5.997876 7.008154 6.640119 46 H 4.600529 5.593201 4.470927 5.942180 3.822972 47 H 2.674482 8.950907 7.788119 9.076898 8.139965 48 H 2.673190 8.068385 6.704378 8.303151 6.075089 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964535 4.801581 0.000000 39 H 3.097215 4.633688 2.389008 0.000000 40 H 4.973711 6.199895 5.988075 4.955817 0.000000 41 H 4.461152 6.230698 4.723862 2.501634 4.297755 42 H 6.204774 6.991352 4.582090 5.345858 4.213183 43 H 6.842570 5.654552 6.600919 8.272238 9.366269 44 H 7.148838 8.296942 3.767691 4.597772 6.605421 45 H 7.951043 6.661122 7.482464 9.248829 11.197186 46 H 5.534216 4.945375 4.347673 5.924009 9.469615 47 H 9.689443 8.460534 8.859886 10.691177 13.301840 48 H 7.841342 7.199092 6.451497 8.004089 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127438 0.000000 43 H 10.431395 7.514611 0.000000 44 H 5.501800 4.169017 9.341491 0.000000 45 H 11.600508 9.311757 2.266637 10.393256 0.000000 46 H 8.400487 8.025074 4.774357 7.657010 4.295509 47 H 13.147515 11.272926 4.702304 11.668646 2.461120 48 H 10.446423 10.258391 6.322361 9.332935 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5914796572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000816 -0.000003183 -0.000001973 2 9 0.000000544 -0.000002438 -0.000000123 3 9 -0.000000326 0.000001277 0.000000711 4 8 -0.000000311 0.000001447 0.000000655 5 7 -0.000000233 -0.000001394 0.000002951 6 7 0.000000052 -0.000000137 -0.000001588 7 7 -0.000000279 0.000000204 0.000003960 8 7 -0.000000025 -0.000001235 0.000005340 9 7 -0.000000509 0.000002726 -0.000001224 10 6 0.000000025 0.000000023 0.000000237 11 6 0.000000176 -0.000000494 -0.000001548 12 6 0.000000378 -0.000001313 0.000001583 13 6 -0.000000079 0.000000396 0.000000434 14 6 -0.000000033 0.000001019 -0.000002736 15 6 0.000000405 -0.000001085 -0.000001695 16 6 0.000000178 -0.000000825 0.000000232 17 6 -0.000000455 0.000001860 0.000000670 18 6 0.000000286 -0.000001179 -0.000001764 19 6 0.000000086 -0.000000617 0.000000288 20 6 -0.000000516 0.000002264 0.000000829 21 6 0.000000342 -0.000001837 0.000004097 22 6 0.000000691 -0.000002713 -0.000001867 23 6 -0.000000243 0.000000977 0.000000629 24 6 0.000000219 -0.000000309 -0.000001620 25 6 -0.000000429 0.000000157 0.000005322 26 6 0.000000425 -0.000001142 -0.000002031 27 6 -0.000000230 0.000001357 -0.000001148 28 6 0.000000172 -0.000000369 -0.000001888 29 6 -0.000000400 0.000002117 -0.000001029 30 6 -0.000000197 0.000001264 -0.000001440 31 6 -0.000000332 0.000002131 -0.000001332 32 1 0.000000389 -0.000001424 -0.000001929 33 1 0.000000223 -0.000001429 0.000001705 34 1 0.000000423 -0.000002629 0.000001017 35 1 -0.000000282 0.000001997 -0.000002379 36 1 -0.000000156 0.000001492 -0.000002670 37 1 0.000000096 0.000000660 -0.000004006 38 1 -0.000000492 0.000001521 0.000001855 39 1 -0.000000668 0.000002915 0.000000876 40 1 0.000000338 -0.000001594 0.000000142 41 1 -0.000000816 0.000003481 0.000001063 42 1 0.000000451 -0.000003155 0.000003433 43 1 0.000000936 -0.000003739 -0.000002105 44 1 -0.000000588 0.000001030 0.000006244 45 1 0.000000661 -0.000002384 -0.000002510 46 1 -0.000000370 0.000001944 -0.000000790 47 1 0.000000347 -0.000000992 -0.000002286 48 1 -0.000000687 0.000003360 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000025 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -1.27D-11 DEPred=-2.83D-11 R= 4.50D-01 Trust test= 4.50D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.72021321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 -0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02897 0.00000 0.00000 0.00002 0.00002 3.02899 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05769 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12695 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96668 0.00000 0.00000 0.00003 0.00003 1.96671 D14 -2.23905 0.00000 0.00000 0.00004 0.00004 -2.23901 D15 -0.16978 0.00000 0.00000 0.00004 0.00004 -0.16975 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01909 -0.00000 0.00000 -0.00002 -0.00002 -3.01911 D19 0.12977 -0.00000 0.00000 -0.00002 -0.00002 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08751 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00000 0.00001 0.00001 -2.95749 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19219 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.703658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549771 2.613157 2 9 0 -3.555809 -0.925777 1.739882 3 9 0 -6.938352 -0.987073 -1.492560 4 8 0 -0.783353 0.307714 -1.220968 5 7 0 -2.204888 2.004743 0.785059 6 7 0 1.569472 -1.036504 0.238548 7 7 0 -1.995511 2.742858 -0.324601 8 7 0 -3.831055 3.466084 0.764902 9 7 0 8.697605 0.778789 -1.731838 10 6 0 -1.506805 -0.179101 -0.116113 11 6 0 -0.867424 -1.537316 0.291547 12 6 0 -1.388674 0.834269 1.047755 13 6 0 -2.976217 -0.397398 -0.489825 14 6 0 -0.783726 -2.490946 -0.902945 15 6 0 0.499032 -1.348832 0.899828 16 6 0 -3.934697 -0.765129 0.452714 17 6 0 -3.419992 -0.236715 -1.803085 18 6 0 2.669532 -0.932280 1.066360 19 6 0 -5.270006 -0.969420 0.152023 20 6 0 -4.751630 -0.432638 -2.158582 21 6 0 -3.307934 2.438375 1.413204 22 6 0 2.416822 -1.173166 2.389461 23 6 0 -5.651477 -0.795732 -1.169782 24 6 0 3.974363 -0.574138 0.479067 25 6 0 -2.994497 3.608089 -0.292225 26 6 0 5.158471 -0.666101 1.222941 27 6 0 4.034979 -0.132617 -0.849036 28 6 0 6.375832 -0.316989 0.660363 29 6 0 5.247864 0.217505 -1.423045 30 6 0 6.421634 0.126964 -0.666853 31 6 0 7.682351 0.488003 -1.256637 32 1 0 -1.519061 -1.968851 1.058446 33 1 0 -0.344502 1.144788 1.133299 34 1 0 -1.720159 0.407367 1.994163 35 1 0 -0.125942 -2.073302 -1.665881 36 1 0 -1.773976 -2.651237 -1.335293 37 1 0 -0.383420 -3.454986 -0.582201 38 1 0 -1.027229 1.242327 -1.341110 39 1 0 -2.694797 0.040880 -2.558928 40 1 0 -5.980316 -1.250632 0.919216 41 1 0 -5.092954 -0.308922 -3.179134 42 1 0 -3.676126 1.985242 2.323187 43 1 0 3.096202 -1.142909 3.228376 44 1 0 -3.115925 4.364882 -1.053822 45 1 0 5.135628 -1.024034 2.246406 46 1 0 3.118268 -0.065531 -1.422779 47 1 0 7.289903 -0.391364 1.238468 48 1 0 5.291615 0.561351 -2.450348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741554 4.679107 0.000000 4 O 4.530785 4.239651 6.295574 0.000000 5 N 4.975748 3.365207 6.045179 2.987443 0.000000 6 N 2.561234 5.341795 8.682296 3.077807 4.877874 7 N 5.885707 4.489488 6.301444 2.864040 1.349073 8 N 7.045472 4.507193 5.880650 4.817413 2.186399 9 N 9.345099 12.849301 15.737175 9.506391 11.256203 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818187 12 C 3.569930 2.876330 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826758 14 C 3.953123 4.137479 6.363073 2.816671 5.008022 15 C 1.744473 4.162499 7.821066 2.981012 4.309388 16 C 5.225810 1.351358 3.585428 3.726013 3.282512 17 C 6.219882 3.611907 3.610861 2.754474 3.633057 18 C 2.534955 6.261673 9.942963 4.323410 5.697825 19 C 6.537326 2.337022 2.342722 4.862739 4.317560 20 C 7.374198 4.107457 2.352176 4.144209 4.592575 21 C 5.820732 3.389053 5.775559 4.225173 1.341384 22 C 1.715217 6.012942 10.130351 5.046714 5.833817 23 C 7.481093 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643088 11.097080 5.128708 6.702791 25 C 7.009251 5.000047 6.173355 4.079731 2.086802 26 C 4.698244 8.733461 12.402020 6.498175 7.845012 27 C 4.972983 8.059260 11.025345 4.852685 6.795184 28 C 6.073532 10.008670 13.503762 7.428566 8.890149 29 C 6.290370 9.424216 12.245803 6.035275 7.975804 30 C 6.755829 10.317461 13.431757 7.228524 8.947122 31 C 8.189494 11.716405 14.696819 8.467699 10.209140 32 H 2.789255 2.387614 6.069616 3.304503 4.041602 33 H 3.266068 3.868808 7.410724 2.536899 2.078901 34 H 3.218259 2.282880 6.428938 3.350314 2.061191 35 H 4.400733 4.967900 6.900643 2.509855 5.192261 36 H 4.818383 3.950803 5.428163 3.122466 5.134173 37 H 3.891540 4.674722 7.063037 3.837432 5.915724 38 H 5.159534 4.537280 6.319378 0.973350 2.547304 39 H 6.419171 4.489492 4.494618 2.348394 3.908839 40 H 6.954876 2.580167 2.608440 5.832431 4.986915 41 H 8.326441 5.190380 2.590350 4.773606 5.422988 42 H 5.678567 2.971321 5.834098 4.872706 2.128557 43 H 2.451321 6.819971 11.090708 6.078808 6.631672 44 H 7.964978 5.999113 6.591423 4.682888 3.127575 45 H 4.423837 8.706739 12.639709 6.987888 8.074169 46 H 4.905134 7.435439 10.098995 3.924625 6.123445 47 H 6.774302 10.870441 14.500229 8.468471 9.802958 48 H 7.116546 9.901843 12.364751 6.203301 8.291490 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050960 2.253730 0.000000 9 N 7.614984 10.962691 13.054600 0.000000 10 C 3.213162 2.969873 4.411995 10.375843 0.000000 11 C 2.488391 4.469016 5.834482 10.047299 1.555552 12 C 3.592386 2.427822 3.601622 10.462421 1.547728 13 C 4.647825 3.293977 4.151094 11.798480 1.531824 14 C 2.992650 5.403296 6.895951 10.063492 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515015 4.082969 4.243980 12.912436 2.561572 17 C 5.450017 3.618413 4.524848 12.160283 2.551367 18 C 1.380677 6.099511 7.854560 6.862604 4.405374 19 C 6.840355 4.972977 4.703180 14.202089 3.854631 20 C 6.787284 4.587315 4.959260 13.510426 3.842506 21 C 6.102761 2.198893 1.322927 12.521122 3.526196 22 C 2.315838 6.493847 7.949704 7.761667 4.760349 23 C 7.360943 5.157717 5.021954 14.446148 4.320736 24 C 2.460718 6.876608 8.793728 5.387720 5.527523 25 C 6.533283 1.321987 1.355548 12.115391 4.072721 26 C 3.739939 8.074363 9.904359 4.831552 6.815875 27 C 2.842284 6.701507 8.799428 4.832192 5.590234 28 C 4.878188 8.967284 10.885913 3.509130 7.921988 29 C 4.226582 7.749223 9.887726 3.508719 6.891366 30 C 5.071182 8.820905 10.877374 2.595980 7.953436 31 C 6.475105 9.980685 12.062923 1.158064 9.283664 32 H 3.328745 4.933561 5.913544 10.941457 2.140781 33 H 3.036761 2.721236 4.204781 9.492243 2.159784 34 H 3.998578 3.302576 3.914424 11.070269 2.200621 35 H 2.752495 5.337575 7.093755 9.273282 2.810082 36 H 4.032739 5.492434 6.787047 11.026166 2.769338 37 H 3.215038 6.409248 7.848700 10.085213 3.494375 38 H 3.798848 2.054861 4.152328 9.743713 1.936768 39 H 5.212545 3.575179 4.906216 11.446196 2.725263 40 H 7.583434 5.776999 5.185609 15.052841 4.715123 41 H 7.523154 5.201526 5.603435 13.908893 4.717988 42 H 6.402575 3.226334 2.155260 13.077001 3.916697 43 H 3.358764 7.324504 8.677465 7.724789 5.770807 44 H 7.266233 2.101917 2.151048 12.364435 4.910840 45 H 4.092569 8.464791 10.136933 5.635981 7.100517 46 H 2.470134 5.936646 8.096378 5.651319 4.807450 47 H 5.842891 9.923983 11.780487 3.489070 8.902922 48 H 4.861856 7.898099 10.099426 3.487736 7.226025 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839906 4.494283 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426068 5.880672 4.269965 2.216375 19 C 4.441249 4.372684 2.449622 4.853319 5.829663 20 C 4.723399 4.816132 2.436818 4.643007 6.145140 21 C 4.797950 2.527898 3.431204 6.002864 5.394393 22 C 3.914093 4.506858 6.162546 4.777028 2.434704 23 C 5.056935 5.074038 2.788912 5.161391 6.512908 24 C 4.940221 5.573974 7.020011 5.312582 3.585404 25 C 5.598252 3.473945 4.010400 6.516036 6.180356 26 C 6.159377 6.719145 8.317387 6.569563 4.720264 27 C 5.225675 5.826551 7.025384 5.365123 4.128030 28 C 7.354589 7.858945 9.422856 7.643906 5.971500 29 C 6.589080 7.108367 8.299669 6.632216 5.513670 30 C 7.537820 8.027520 9.414133 7.669838 6.301562 31 C 8.921741 9.365555 10.722734 8.981854 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642764 34 H 2.721737 1.089870 2.897504 4.203613 3.034240 35 H 2.160695 4.172802 3.509392 1.090494 2.738305 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227619 2.450271 2.685505 3.766777 3.750384 39 H 3.735666 3.917089 2.133652 3.578353 4.908649 40 H 5.159246 5.044453 3.426079 5.644750 6.480121 41 H 5.604434 5.735430 3.423563 5.339636 6.999261 42 H 4.942143 2.860752 3.752317 6.229780 5.529371 43 H 4.948824 5.364555 7.159265 5.825707 3.494257 44 H 6.457686 4.457045 4.797595 7.243224 7.037840 45 H 6.334159 6.888873 8.583803 6.863600 4.839090 46 H 4.581572 5.217825 6.174405 4.623680 3.728506 47 H 8.291674 8.766770 10.410584 8.612630 6.866393 48 H 7.060889 7.545692 8.551017 6.972857 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767557 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402618 4.184874 6.871079 4.129572 4.804646 22 C 6.652765 7.247260 1.368387 8.008431 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911410 7.745874 1.475047 9.258595 9.117027 25 C 4.534749 4.152862 7.385252 5.131168 4.785215 26 C 9.126268 9.106659 2.508024 10.487707 10.473744 27 C 8.100023 7.516491 2.484482 9.396016 8.888725 28 C 10.322352 10.101148 3.778898 11.675171 11.479558 29 C 9.423559 8.688065 3.763899 10.701178 10.047566 30 C 10.454801 9.913672 4.266649 11.771451 11.286286 31 C 11.808812 11.139383 5.704548 13.109995 12.500600 32 H 2.766073 3.847362 4.314957 3.986233 4.812351 33 H 4.123164 4.470967 3.661024 5.449162 5.722547 34 H 2.941937 4.209913 4.682399 4.229709 5.209676 35 H 4.550426 3.773943 4.072069 5.566393 4.932700 36 H 3.379806 2.959411 5.335496 4.154858 3.803473 37 H 4.573615 4.590054 4.289792 5.531352 5.540833 38 H 3.962456 2.850666 4.918422 5.012228 4.164725 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336176 4.693486 7.096402 3.998054 5.204720 43 H 7.568392 8.282365 2.213758 8.915575 9.545275 44 H 5.408979 4.672103 8.125676 5.877832 5.187700 45 H 9.249604 9.498257 2.735426 10.614455 10.840275 46 H 7.331523 6.551547 2.673655 8.582549 7.912741 47 H 11.258275 11.134488 4.655109 12.620057 12.511602 48 H 9.762794 8.771998 4.633949 10.984691 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838797 0.000000 23 C 4.756412 8.826558 0.000000 24 C 7.935975 2.536607 9.768553 0.000000 25 C 2.091640 7.702871 5.217594 8.164002 0.000000 26 C 9.019645 3.022337 11.072349 1.401398 9.329272 27 C 8.102228 3.766834 9.714425 1.400883 7.982259 28 C 10.096243 4.404154 12.175171 2.421992 10.203761 29 C 9.283224 4.948127 10.949266 2.422092 8.983948 30 C 10.214390 5.202875 12.118759 2.791740 10.046000 31 C 11.476863 6.616593 13.395765 4.229655 11.165130 32 H 4.769650 4.230353 4.839223 5.697246 5.924820 33 H 3.245557 3.817822 6.101950 4.694180 3.888759 34 H 2.642639 4.446229 5.187800 5.973814 4.134747 35 H 6.321476 4.870492 5.692964 4.864237 6.511048 36 H 5.984264 5.798386 4.301780 6.375708 6.461952 37 H 6.875036 4.677481 5.930373 5.330652 7.535838 38 H 3.770728 5.622567 5.056353 5.623923 3.250714 39 H 4.679931 7.217279 3.372181 7.354275 4.237068 40 H 4.581967 8.525231 2.163095 9.987343 5.830083 41 H 5.641232 9.388978 2.141594 9.781054 5.299127 42 H 1.081186 6.863232 4.882281 8.275336 3.152559 43 H 7.558664 1.079931 9.797256 2.941660 8.489006 44 H 3.136003 8.552044 5.751036 8.775867 1.080514 45 H 9.163856 2.726648 11.317425 2.162043 9.695368 46 H 7.457105 4.031384 8.803728 2.146765 7.220771 47 H 10.970511 5.067831 13.169758 3.406303 11.140357 48 H 9.612622 5.890393 11.101027 3.406751 9.088442 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805413 6.152854 8.075670 7.531880 8.391885 33 H 5.793968 4.974060 6.893718 6.218465 7.075105 34 H 7.004475 6.441815 8.237037 7.763163 8.570206 35 H 6.184701 4.663342 7.125244 5.846756 6.979254 36 H 7.651415 6.350107 8.709232 7.585751 8.679473 37 H 6.461344 5.534581 7.555029 6.775364 7.690662 38 H 6.962711 5.268639 7.825770 6.358754 7.562025 39 H 8.745066 6.945770 9.631626 8.025415 9.311105 40 H 11.158248 10.231462 12.394075 11.563461 12.578623 41 H 11.162328 9.422293 12.094414 10.502071 11.793528 42 H 9.289255 8.602875 10.445434 9.838533 10.693843 43 H 2.915831 4.304333 4.246504 5.302461 5.276730 44 H 9.947867 8.450140 10.721557 9.342912 10.443884 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400806 3.328655 0.000000 34 H 9.948940 2.561722 1.782501 0.000000 35 H 8.227831 3.061641 4.270748 4.700124 0.000000 36 H 9.964093 2.502123 4.748384 4.521419 1.777446 37 H 9.003260 2.487971 4.909417 4.831386 1.774742 38 H 8.742593 4.038741 2.568722 3.507330 3.451259 39 H 10.468099 4.301949 4.513873 4.670640 3.444752 40 H 13.943661 4.520843 6.127501 4.696106 6.452380 41 H 12.943706 5.786636 6.577093 6.217059 5.483993 42 H 12.002994 4.678392 3.636194 2.534512 6.707328 43 H 6.618759 5.166375 4.632639 5.208067 5.933093 44 H 11.474933 6.864971 4.778419 5.186550 7.124944 45 H 4.587305 6.825600 5.997885 7.008163 6.640111 46 H 4.600529 5.593203 4.470927 5.942180 3.822975 47 H 2.674482 8.950906 7.788130 9.076908 8.139958 48 H 2.673190 8.068386 6.704382 8.303154 6.075089 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801581 0.000000 39 H 3.097206 4.633681 2.389003 0.000000 40 H 4.973711 6.199894 5.988070 4.955817 0.000000 41 H 4.461143 6.230690 4.723857 2.501634 4.297755 42 H 6.204803 6.991371 4.582101 5.345895 4.213230 43 H 6.842570 5.654552 6.600927 8.272237 9.366270 44 H 7.148844 8.296948 3.767696 4.597791 6.605423 45 H 7.951037 6.661113 7.482478 9.248829 11.197187 46 H 5.534219 4.945381 4.347678 5.924009 9.469616 47 H 9.689437 8.460526 8.859902 10.691178 13.301841 48 H 7.841342 7.199094 6.451506 8.004090 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127489 0.000000 43 H 10.431395 7.514594 0.000000 44 H 5.501821 4.169017 9.341493 0.000000 45 H 11.600507 9.311748 2.266639 10.393270 0.000000 46 H 8.400487 8.025068 4.774355 7.657013 4.295509 47 H 13.147515 11.272917 4.702305 11.668664 2.461120 48 H 10.446425 10.258385 6.322360 9.332945 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5904807020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1641. 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 4.00D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1292 582. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000832 -0.000003151 -0.000002013 2 9 0.000000516 -0.000002408 -0.000000115 3 9 -0.000000353 0.000001283 0.000000709 4 8 -0.000000378 0.000001419 0.000000735 5 7 0.000000135 -0.000001063 0.000003065 6 7 0.000000120 -0.000000263 -0.000001575 7 7 -0.000000320 0.000000312 0.000004324 8 7 -0.000000352 -0.000001272 0.000005319 9 7 -0.000000597 0.000002745 -0.000001180 10 6 -0.000000164 0.000000038 0.000000274 11 6 0.000000251 -0.000000395 -0.000001561 12 6 0.000000188 -0.000001349 0.000001515 13 6 -0.000000131 0.000000314 0.000000390 14 6 -0.000000028 0.000001055 -0.000002700 15 6 0.000000308 -0.000001112 -0.000001635 16 6 0.000000227 -0.000000854 0.000000093 17 6 -0.000000360 0.000001927 0.000000863 18 6 0.000000425 -0.000001065 -0.000001721 19 6 0.000000189 -0.000000610 0.000000393 20 6 -0.000000544 0.000002265 0.000000773 21 6 0.000000349 -0.000002155 0.000003902 22 6 0.000000679 -0.000002801 -0.000002013 23 6 -0.000000274 0.000000985 0.000000595 24 6 0.000000159 -0.000000294 -0.000001641 25 6 -0.000000132 0.000000070 0.000005078 26 6 0.000000304 -0.000001126 -0.000002084 27 6 -0.000000204 0.000001283 -0.000001056 28 6 0.000000182 -0.000000369 -0.000001918 29 6 -0.000000466 0.000002114 -0.000001066 30 6 -0.000000285 0.000001250 -0.000001351 31 6 -0.000000135 0.000002127 -0.000001410 32 1 0.000000434 -0.000001437 -0.000001901 33 1 0.000000165 -0.000001440 0.000001586 34 1 0.000000520 -0.000002586 0.000001022 35 1 -0.000000283 0.000001987 -0.000002404 36 1 -0.000000147 0.000001473 -0.000002674 37 1 0.000000104 0.000000642 -0.000004024 38 1 -0.000000410 0.000001511 0.000001891 39 1 -0.000000713 0.000002903 0.000000837 40 1 0.000000307 -0.000001601 0.000000133 41 1 -0.000000817 0.000003489 0.000001045 42 1 0.000000416 -0.000003160 0.000003482 43 1 0.000000920 -0.000003734 -0.000002081 44 1 -0.000000650 0.000001072 0.000006249 45 1 0.000000674 -0.000002366 -0.000002476 46 1 -0.000000367 0.000001946 -0.000000804 47 1 0.000000375 -0.000000969 -0.000002266 48 1 -0.000000672 0.000003367 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000068 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -1.86D-11 DEPred=-9.70D-12 R= 1.92D+00 Trust test= 1.92D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-8.31243718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90085 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02899 -0.00000 0.00000 -0.00003 -0.00003 3.02896 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00002 -0.00002 -1.01978 D11 1.05771 -0.00000 0.00000 -0.00003 -0.00003 1.05768 D12 3.12697 -0.00000 0.00000 -0.00002 -0.00002 3.12694 D13 1.96671 -0.00000 0.00000 -0.00006 -0.00006 1.96665 D14 -2.23901 -0.00000 0.00000 -0.00006 -0.00006 -2.23907 D15 -0.16975 -0.00000 0.00000 -0.00006 -0.00006 -0.16981 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00003 0.00003 -3.01908 D19 0.12975 0.00000 0.00000 0.00003 0.00003 0.12978 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00989 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00001 -0.00001 -2.99582 D34 -0.84227 -0.00000 0.00000 -0.00001 -0.00001 -0.84228 D35 1.20721 -0.00000 0.00000 -0.00001 -0.00001 1.20720 D36 1.16423 0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00001 -0.00001 -2.96543 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00001 -0.00001 2.96503 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18415 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19218 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000024 0.000004 NO Predicted change in Energy=-3.163133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758490 -1.549765 2.613165 2 9 0 -3.555811 -0.925795 1.739881 3 9 0 -6.938344 -0.987056 -1.492574 4 8 0 -0.783345 0.307726 -1.220947 5 7 0 -2.204897 2.004744 0.785073 6 7 0 1.569476 -1.036503 0.238553 7 7 0 -1.995493 2.742876 -0.324571 8 7 0 -3.831103 3.466041 0.764862 9 7 0 8.697606 0.778773 -1.731860 10 6 0 -1.506803 -0.179095 -0.116098 11 6 0 -0.867421 -1.537310 0.291559 12 6 0 -1.388682 0.834272 1.047774 13 6 0 -2.976212 -0.397392 -0.489819 14 6 0 -0.783725 -2.490939 -0.902934 15 6 0 0.499037 -1.348827 0.899837 16 6 0 -3.934695 -0.765135 0.452712 17 6 0 -3.419983 -0.236693 -1.803078 18 6 0 2.669539 -0.932279 1.066362 19 6 0 -5.270003 -0.969423 0.152015 20 6 0 -4.751620 -0.432612 -2.158582 21 6 0 -3.307983 2.438339 1.413174 22 6 0 2.416832 -1.173163 2.389464 23 6 0 -5.651470 -0.795719 -1.169790 24 6 0 3.974369 -0.574140 0.479064 25 6 0 -2.994504 3.608080 -0.292228 26 6 0 5.158477 -0.666091 1.222938 27 6 0 4.034983 -0.132636 -0.849045 28 6 0 6.375837 -0.316983 0.660355 29 6 0 5.247865 0.217482 -1.423059 30 6 0 6.421637 0.126954 -0.666867 31 6 0 7.682353 0.487989 -1.256655 32 1 0 -1.519055 -1.968846 1.058459 33 1 0 -0.344511 1.144795 1.133326 34 1 0 -1.720172 0.407367 1.994179 35 1 0 -0.125944 -2.073293 -1.665872 36 1 0 -1.773976 -2.651230 -1.335279 37 1 0 -0.383416 -3.454978 -0.582192 38 1 0 -1.027213 1.242341 -1.341082 39 1 0 -2.694787 0.040913 -2.558916 40 1 0 -5.980316 -1.250644 0.919202 41 1 0 -5.092941 -0.308883 -3.179133 42 1 0 -3.676201 1.985185 2.323136 43 1 0 3.096214 -1.142907 3.228377 44 1 0 -3.115919 4.364879 -1.053822 45 1 0 5.135636 -1.024010 2.246409 46 1 0 3.118270 -0.065560 -1.422788 47 1 0 7.289908 -0.391348 1.238461 48 1 0 5.291615 0.561315 -2.450366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445802 0.000000 3 F 8.741567 4.679107 0.000000 4 O 4.530777 4.239651 6.295574 0.000000 5 N 4.975753 3.365217 6.045168 2.987440 0.000000 6 N 2.561234 5.341798 8.682295 3.077801 4.877885 7 N 5.885701 4.489510 6.301460 2.864044 1.349073 8 N 7.045488 4.507180 5.880563 4.817387 2.186400 9 N 9.345100 12.849310 15.737164 9.506385 11.256222 10 C 3.802521 2.863678 5.661194 1.407507 2.463453 11 C 2.834360 3.114326 6.351537 2.387237 3.818187 12 C 3.569934 2.876334 6.369407 2.406403 1.450939 13 C 4.990438 2.363621 4.129372 2.416692 2.826753 14 C 3.953124 4.137464 6.363071 2.816674 5.008020 15 C 1.744473 4.162502 7.821071 2.981006 4.309393 16 C 5.225820 1.351358 3.585427 3.726012 3.282514 17 C 6.219887 3.611906 3.610862 2.754474 3.633043 18 C 2.534955 6.261681 9.942966 4.323402 5.697838 19 C 6.537338 2.337022 2.342722 4.862739 4.317558 20 C 7.374206 4.107456 2.352177 4.144209 4.592560 21 C 5.820752 3.389034 5.775484 4.225151 1.341385 22 C 1.715217 6.012954 10.130359 5.046705 5.833828 23 C 7.481104 3.588159 1.340464 4.991878 4.852108 24 C 3.980968 7.643097 11.097079 5.128701 6.702807 25 C 7.009254 5.000055 6.173328 4.079716 2.086802 26 C 4.698244 8.733470 12.402020 6.498165 7.845022 27 C 4.972983 8.059267 11.025337 4.852681 6.795207 28 C 6.073533 10.008679 13.503759 7.428556 8.890161 29 C 6.290371 9.424224 12.245793 6.035271 7.975827 30 C 6.755829 10.317469 13.431750 7.228517 8.947140 31 C 8.189495 11.716414 14.696809 8.467693 10.209159 32 H 2.789257 2.387607 6.069627 3.304503 4.041601 33 H 3.266066 3.868811 7.410720 2.536900 2.078901 34 H 3.218272 2.282884 6.428933 3.350314 2.061191 35 H 4.400734 4.967886 6.900634 2.509858 5.192261 36 H 4.818384 3.950781 5.428160 3.122474 5.134169 37 H 3.891541 4.674706 7.063039 3.837433 5.915723 38 H 5.159522 4.537285 6.319385 0.973350 2.547300 39 H 6.419174 4.489492 4.494617 2.348395 3.908823 40 H 6.954890 2.580167 2.608439 5.832431 4.986916 41 H 8.326449 5.190380 2.590350 4.773606 5.422970 42 H 5.678598 2.971277 5.833990 4.872680 2.128557 43 H 2.451320 6.819985 11.090718 6.078799 6.631683 44 H 7.964976 5.999125 6.591406 4.682875 3.127576 45 H 4.423837 8.706749 12.639713 6.987877 8.074174 46 H 4.905134 7.435445 10.098986 3.924626 6.123473 47 H 6.774302 10.870450 14.500227 8.468460 9.802966 48 H 7.116546 9.901849 12.364737 6.203300 8.291517 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050969 2.253730 0.000000 9 N 7.614984 10.962687 13.054638 0.000000 10 C 3.213164 2.969881 4.411970 10.375845 0.000000 11 C 2.488390 4.469022 5.834462 10.047298 1.555552 12 C 3.592400 2.427822 3.601620 10.462440 1.547729 13 C 4.647824 3.293994 4.151045 11.798477 1.531824 14 C 2.992646 5.403305 6.895916 10.063486 2.546875 15 C 1.296411 4.946098 6.476981 8.869557 2.534520 16 C 5.515016 4.082991 4.243939 12.912437 2.561571 17 C 5.450014 3.618423 4.524773 12.160271 2.551367 18 C 1.380677 6.099506 7.854583 6.862604 4.405375 19 C 6.840355 4.972999 4.703122 14.202087 3.854630 20 C 6.787282 4.587326 4.959170 13.510412 3.842506 21 C 6.102775 2.198893 1.322927 12.521165 3.526171 22 C 2.315838 6.493840 7.949732 7.761668 4.760349 23 C 7.360942 5.157734 5.021873 14.446139 4.320736 24 C 2.460718 6.876603 8.793756 5.387720 5.527524 25 C 6.533284 1.321987 1.355549 12.115402 4.072711 26 C 3.739940 8.074350 9.904388 4.831552 6.815874 27 C 2.842282 6.701513 8.799459 4.832192 5.590238 28 C 4.878189 8.967272 10.885946 3.509130 7.921988 29 C 4.226580 7.749227 9.887760 3.508720 6.891369 30 C 5.071181 8.820900 10.877409 2.595981 7.953438 31 C 6.475105 9.980681 12.062960 1.158064 9.283667 32 H 3.328744 4.933568 5.913524 10.941456 2.140781 33 H 3.036779 2.721225 4.204792 9.492268 2.159784 34 H 3.998596 3.302576 3.914427 11.070294 2.200621 35 H 2.752493 5.337583 7.093722 9.273277 2.810081 36 H 4.032737 5.492448 6.787000 11.026161 2.769339 37 H 3.215032 6.409256 7.848669 10.085204 3.494375 38 H 3.798838 2.054864 4.152305 9.743701 1.936769 39 H 5.212542 3.575181 4.906141 11.446181 2.725265 40 H 7.583436 5.777022 5.185561 15.052842 4.715122 41 H 7.523152 5.201533 5.603336 13.908874 4.717988 42 H 6.402594 3.226333 2.155260 13.077061 3.916665 43 H 3.358764 7.324495 8.677502 7.724791 5.770807 44 H 7.266229 2.101917 2.151048 12.364435 4.910833 45 H 4.092571 8.464772 10.136960 5.635981 7.100516 46 H 2.470131 5.936663 8.096407 5.651319 4.807456 47 H 5.842892 9.923966 11.780520 3.489069 8.902922 48 H 4.861854 7.898111 10.099461 3.487737 7.226030 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902340 3.059510 0.000000 15 C 1.507560 2.889860 3.861830 2.489956 0.000000 16 C 3.167080 3.065026 1.393661 3.839894 4.494285 17 C 3.548899 3.660670 1.395495 3.583537 4.888897 18 C 3.671031 4.426082 5.880672 4.269962 2.216375 19 C 4.441249 4.372683 2.449622 4.853310 5.829666 20 C 4.723405 4.816126 2.436818 4.643011 6.145143 21 C 4.797931 2.527897 3.431154 6.002833 5.394399 22 C 3.914093 4.506869 6.162549 4.777026 2.434704 23 C 5.056939 5.074034 2.788912 5.161388 6.512912 24 C 4.940221 5.573990 7.020011 5.312578 3.585404 25 C 5.598244 3.473943 4.010384 6.516022 6.180354 26 C 6.159378 6.719156 8.317386 6.569564 4.720265 27 C 5.225672 5.826574 7.025382 5.365113 4.128029 28 C 7.354589 7.858958 9.422854 7.643904 5.971501 29 C 6.589077 7.108390 8.299666 6.632206 5.513669 30 C 7.537819 8.027538 9.414130 7.669832 6.301561 31 C 8.921740 9.365574 10.722731 8.981849 7.721682 32 H 1.094982 2.806169 2.643850 2.158785 2.117140 33 H 2.859317 1.092719 3.455255 4.190206 2.642771 34 H 2.721740 1.089870 2.897502 4.203614 3.034253 35 H 2.160695 4.172807 3.509384 1.090494 2.738305 36 H 2.170084 4.239826 2.690718 1.092343 3.443630 37 H 2.162210 4.697342 4.009983 1.092015 2.722317 38 H 3.227618 2.450268 2.685511 3.766781 3.750375 39 H 3.735674 3.917083 2.133653 3.578366 4.908652 40 H 5.159245 5.044453 3.426079 5.644738 6.480126 41 H 5.604441 5.735423 3.423563 5.339643 6.999264 42 H 4.942118 2.860751 3.752249 6.229738 5.529379 43 H 4.948823 5.364565 7.159269 5.825706 3.494256 44 H 6.457680 4.457043 4.797586 7.243212 7.037835 45 H 6.334162 6.888880 8.583803 6.863605 4.839092 46 H 4.581568 5.217853 6.174403 4.623664 3.728504 47 H 8.291675 8.766780 10.410582 8.612631 6.866394 48 H 7.060886 7.545718 8.551014 6.972844 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634788 6.767555 0.000000 19 C 1.383907 2.789598 7.992104 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402572 4.184807 6.871107 4.129514 4.804569 22 C 6.652773 7.247261 1.368387 8.008440 8.521728 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911414 7.745869 1.475047 9.258597 9.117022 25 C 4.534744 4.152828 7.385257 5.131158 4.785178 26 C 9.126272 9.106653 2.508024 10.487711 10.473740 27 C 8.100024 7.516483 2.484482 9.396015 8.888716 28 C 10.322355 10.101140 3.778898 11.675173 11.479550 29 C 9.423559 8.688054 3.763899 10.701176 10.047554 30 C 10.454802 9.913662 4.266649 11.771451 11.286275 31 C 11.808813 11.139372 5.704549 13.109994 12.500587 32 H 2.766074 3.847373 4.314957 3.986238 4.812364 33 H 4.123165 4.470962 3.661041 5.449161 5.722542 34 H 2.941937 4.209909 4.682420 4.229707 5.209670 35 H 4.550413 3.773940 4.072068 5.566380 4.932695 36 H 3.379789 2.959420 5.335494 4.154843 3.803480 37 H 4.573606 4.590062 4.289787 5.531345 5.540841 38 H 3.962463 2.850672 4.918408 5.012236 4.164731 39 H 3.355144 1.083635 6.547193 3.873198 2.148269 40 H 2.153577 3.872235 8.656962 1.082684 3.413447 41 H 3.839270 2.167378 8.869551 3.400619 1.083205 42 H 3.336101 4.693403 7.096443 3.997960 5.204620 43 H 7.568402 8.282366 2.213758 8.915587 9.545279 44 H 5.408981 4.672076 8.125675 5.877831 5.187671 45 H 9.249610 9.498254 2.735427 10.614461 10.840274 46 H 7.331523 6.551539 2.673655 8.582546 7.912730 47 H 11.258279 11.134480 4.655109 12.620060 12.511595 48 H 9.762794 8.771986 4.633949 10.984686 10.096515 21 22 23 24 25 21 C 0.000000 22 C 6.838830 0.000000 23 C 4.756339 8.826565 0.000000 24 C 7.936009 2.536607 9.768551 0.000000 25 C 2.091640 7.702877 5.217569 8.164010 0.000000 26 C 9.019680 3.022337 11.072349 1.401398 9.329275 27 C 8.102264 3.766835 9.714419 1.400883 7.982273 28 C 10.096281 4.404154 12.175169 2.421992 10.203765 29 C 9.283262 4.948129 10.949258 2.422093 8.983963 30 C 10.214430 5.202876 12.118753 2.791740 10.046010 31 C 11.476905 6.616595 13.395757 4.229656 11.165141 32 H 4.769629 4.230354 4.839233 5.697246 5.924814 33 H 3.245571 3.817830 6.101946 4.694201 3.888758 34 H 2.642642 4.446249 5.187795 5.973837 4.134749 35 H 6.321449 4.870492 5.692955 4.864234 6.511032 36 H 5.984219 5.798385 4.301776 6.375705 6.461936 37 H 6.875010 4.677478 5.930374 5.330645 7.535825 38 H 3.770709 5.622551 5.056361 5.623910 3.250700 39 H 4.679867 7.217277 3.372181 7.354267 4.237026 40 H 4.581917 8.525243 2.163095 9.987348 5.830080 41 H 5.641151 9.388980 2.141594 9.781047 5.299081 42 H 1.081186 6.863280 4.882176 8.275383 3.152559 43 H 7.558705 1.079931 9.797264 2.941662 8.489016 44 H 3.136003 8.552044 5.751020 8.775867 1.080514 45 H 9.163888 2.726648 11.317429 2.162044 9.695366 46 H 7.457139 4.031385 8.803720 2.146765 7.220790 47 H 10.970549 5.067831 13.169756 3.406303 11.140358 48 H 9.612661 5.890395 11.101015 3.406752 9.088461 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805415 6.152851 8.075671 7.531878 8.391884 33 H 5.793981 4.974092 6.893734 6.218496 7.075129 34 H 7.004494 6.441842 8.237058 7.763190 8.570230 35 H 6.184702 4.663332 7.125244 5.846745 6.979248 36 H 7.651416 6.350098 8.709231 7.585742 8.679467 37 H 6.461344 5.534566 7.555027 6.775349 7.690653 38 H 6.962692 5.268633 7.825752 6.358747 7.562012 39 H 8.745057 6.945759 9.631615 8.025401 9.311092 40 H 11.158256 10.231463 12.394080 11.563461 12.578625 41 H 11.162321 9.422280 12.094403 10.502054 11.793512 42 H 9.289308 8.602921 10.445491 9.838583 10.693899 43 H 2.915831 4.304336 4.246506 5.302464 5.276732 44 H 9.947860 8.450146 10.721551 9.342918 10.443884 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400831 3.328652 0.000000 34 H 9.948965 2.561720 1.782501 0.000000 35 H 8.227826 3.061641 4.270758 4.700129 0.000000 36 H 9.964088 2.502122 4.748388 4.521416 1.777446 37 H 9.003251 2.487971 4.909423 4.831388 1.774742 38 H 8.742581 4.038742 2.568715 3.507327 3.451262 39 H 10.468084 4.301962 4.513868 4.670636 3.444757 40 H 13.943662 4.520847 6.127501 4.696105 6.452366 41 H 12.943688 5.786650 6.577087 6.217052 5.483992 42 H 12.003052 4.678360 3.636215 2.534516 6.707292 43 H 6.618762 5.166375 4.632646 5.208087 5.933093 44 H 11.474933 6.864967 4.778416 5.186552 7.124929 45 H 4.587305 6.825603 5.997890 7.008178 6.640117 46 H 4.600529 5.593199 4.470966 5.942209 3.822958 47 H 2.674482 8.950907 7.788142 9.076927 8.139960 48 H 2.673191 8.068383 6.704418 8.303183 6.075075 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964542 4.801583 0.000000 39 H 3.097227 4.633695 2.389007 0.000000 40 H 4.973693 6.199884 5.988078 4.955817 0.000000 41 H 4.461157 6.230702 4.723862 2.501633 4.297755 42 H 6.204741 6.991334 4.582079 5.345821 4.213142 43 H 6.842569 5.654550 6.600910 8.272235 9.366285 44 H 7.148833 8.296938 3.767685 4.597754 6.605428 45 H 7.951042 6.661120 7.482456 9.248823 11.197197 46 H 5.534205 4.945358 4.347679 5.923998 9.469615 47 H 9.689438 8.460527 8.859881 10.691167 13.301848 48 H 7.841330 7.199074 6.451504 8.004075 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127387 0.000000 43 H 10.431397 7.514654 0.000000 44 H 5.501782 4.169017 9.341495 0.000000 45 H 11.600504 9.311800 2.266637 10.393258 0.000000 46 H 8.400473 8.025107 4.774358 7.657026 4.295509 47 H 13.147505 11.272976 4.702306 11.668655 2.461119 48 H 10.446404 10.258434 6.322364 9.332956 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894094 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5914759550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2229. 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 3.55D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2445 702. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000003114 -0.000001997 2 9 0.000000474 -0.000002431 -0.000000047 3 9 -0.000000270 0.000001275 0.000000717 4 8 -0.000000305 0.000001407 0.000000671 5 7 -0.000000148 -0.000001110 0.000002917 6 7 0.000000350 -0.000000146 -0.000001473 7 7 -0.000000281 0.000000069 0.000003603 8 7 0.000000145 -0.000001231 0.000005330 9 7 -0.000000390 0.000002768 -0.000001292 10 6 0.000000242 -0.000000086 0.000000289 11 6 0.000000093 -0.000000410 -0.000001546 12 6 0.000000327 -0.000001355 0.000001516 13 6 -0.000000179 0.000000394 0.000000362 14 6 -0.000000081 0.000000913 -0.000002805 15 6 0.000000234 -0.000001097 -0.000001632 16 6 0.000000165 -0.000000913 0.000000344 17 6 -0.000000584 0.000001966 0.000000574 18 6 0.000000346 -0.000001099 -0.000001726 19 6 0.000000016 -0.000000593 0.000000192 20 6 -0.000000531 0.000002244 0.000000866 21 6 0.000000191 -0.000001915 0.000004162 22 6 0.000000846 -0.000002742 -0.000002048 23 6 -0.000000215 0.000000985 0.000000590 24 6 0.000000093 -0.000000334 -0.000001628 25 6 -0.000000408 0.000000134 0.000005588 26 6 0.000000342 -0.000001100 -0.000002093 27 6 -0.000000228 0.000001324 -0.000001123 28 6 0.000000201 -0.000000306 -0.000001959 29 6 -0.000000332 0.000002063 -0.000000879 30 6 -0.000000052 0.000001320 -0.000001531 31 6 -0.000000665 0.000002021 -0.000001159 32 1 0.000000427 -0.000001413 -0.000001914 33 1 0.000000203 -0.000001410 0.000001633 34 1 0.000000427 -0.000002656 0.000001063 35 1 -0.000000260 0.000002042 -0.000002393 36 1 -0.000000147 0.000001470 -0.000002669 37 1 0.000000110 0.000000686 -0.000004011 38 1 -0.000000486 0.000001576 0.000001891 39 1 -0.000000619 0.000002886 0.000000888 40 1 0.000000370 -0.000001598 0.000000169 41 1 -0.000000805 0.000003464 0.000001086 42 1 0.000000408 -0.000003135 0.000003518 43 1 0.000000953 -0.000003722 -0.000002142 44 1 -0.000000577 0.000000989 0.000006261 45 1 0.000000655 -0.000002405 -0.000002491 46 1 -0.000000351 0.000001956 -0.000000773 47 1 0.000000350 -0.000001006 -0.000002302 48 1 -0.000000691 0.000003378 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000070 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 7.73D-12 DEPred=-3.16D-11 R=-2.44D-01 Trust test=-2.44D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-7.84793638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981761D-03 Quartic linear search produced a step of -0.58800. Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 0.00000 -0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92740 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90085 0.00000 -0.00001 -0.00000 -0.00001 -2.90086 D6 -0.82199 -0.00000 -0.00001 -0.00000 -0.00001 -0.82199 D7 1.30000 0.00000 -0.00001 -0.00000 -0.00001 1.30000 D8 3.02896 0.00000 0.00002 0.00000 0.00002 3.02898 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 0.00001 0.00000 0.00001 -1.01977 D11 1.05768 0.00000 0.00001 0.00000 0.00002 1.05770 D12 3.12694 0.00000 0.00001 0.00000 0.00002 3.12696 D13 1.96665 0.00000 0.00003 0.00000 0.00004 1.96669 D14 -2.23907 0.00000 0.00003 0.00000 0.00004 -2.23903 D15 -0.16981 0.00000 0.00003 0.00000 0.00004 -0.16977 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01908 -0.00000 -0.00002 -0.00000 -0.00002 -3.01910 D19 0.12978 -0.00000 -0.00002 -0.00000 -0.00002 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 -0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00001 -0.00000 0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 -0.00000 0.00000 -3.00989 D33 -2.99582 0.00000 0.00001 -0.00000 0.00000 -2.99581 D34 -0.84228 0.00000 0.00001 -0.00000 0.00000 -0.84227 D35 1.20720 0.00000 0.00000 -0.00000 0.00000 1.20720 D36 1.16422 -0.00000 0.00000 -0.00000 0.00000 1.16422 D37 -2.96543 0.00000 0.00001 -0.00000 0.00000 -2.96542 D38 -0.91595 -0.00000 0.00000 -0.00000 0.00000 -0.91595 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 -0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 0.00000 -0.83218 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00001 0.00000 0.00001 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00001 0.00000 0.00001 -1.95864 D52 -0.93701 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00001 0.00000 0.00001 2.20572 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 -0.00000 0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96503 0.00000 0.00000 -0.00000 0.00000 2.96503 D69 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 D71 -3.13513 -0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00001 0.00000 0.00001 -2.95749 D90 0.18415 0.00000 0.00001 0.00000 0.00001 0.18416 D91 0.19218 0.00000 0.00001 0.00000 0.00001 0.19219 D92 -2.94935 0.00000 0.00001 0.00000 0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 -0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 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 0.000013 0.000004 NO Predicted change in Energy=-2.783852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758485 -1.549761 2.613162 2 9 0 -3.555812 -0.925787 1.739880 3 9 0 -6.938346 -0.987070 -1.492573 4 8 0 -0.783349 0.307723 -1.220955 5 7 0 -2.204897 2.004744 0.785068 6 7 0 1.569475 -1.036502 0.238551 7 7 0 -1.995508 2.742866 -0.324585 8 7 0 -3.831080 3.466066 0.764889 9 7 0 8.697607 0.778772 -1.731853 10 6 0 -1.506805 -0.179097 -0.116105 11 6 0 -0.867422 -1.537311 0.291554 12 6 0 -1.388681 0.834271 1.047766 13 6 0 -2.976215 -0.397395 -0.489823 14 6 0 -0.783724 -2.490940 -0.902939 15 6 0 0.499035 -1.348826 0.899834 16 6 0 -3.934697 -0.765133 0.452711 17 6 0 -3.419986 -0.236705 -1.803083 18 6 0 2.669536 -0.932277 1.066361 19 6 0 -5.270004 -0.969425 0.152015 20 6 0 -4.751623 -0.432628 -2.158585 21 6 0 -3.307960 2.438359 1.413194 22 6 0 2.416827 -1.173159 2.389463 23 6 0 -5.651472 -0.795729 -1.169790 24 6 0 3.974367 -0.574138 0.479065 25 6 0 -2.994506 3.608086 -0.292222 26 6 0 5.158475 -0.666098 1.222938 27 6 0 4.034982 -0.132625 -0.849041 28 6 0 6.375836 -0.316991 0.660357 29 6 0 5.247866 0.217492 -1.423053 30 6 0 6.421637 0.126955 -0.666862 31 6 0 7.682354 0.487989 -1.256649 32 1 0 -1.519057 -1.968847 1.058453 33 1 0 -0.344511 1.144794 1.133317 34 1 0 -1.720170 0.407366 1.994172 35 1 0 -0.125941 -2.073295 -1.665876 36 1 0 -1.773974 -2.651233 -1.335286 37 1 0 -0.383415 -3.454980 -0.582195 38 1 0 -1.027224 1.242336 -1.341095 39 1 0 -2.694790 0.040896 -2.558923 40 1 0 -5.980317 -1.250642 0.919204 41 1 0 -5.092944 -0.308906 -3.179137 42 1 0 -3.676162 1.985217 2.323168 43 1 0 3.096208 -1.142900 3.228377 44 1 0 -3.115928 4.364882 -1.053818 45 1 0 5.135633 -1.024024 2.246406 46 1 0 3.118269 -0.065543 -1.422783 47 1 0 7.289907 -0.391363 1.238462 48 1 0 5.291616 0.561331 -2.450358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445799 0.000000 3 F 8.741561 4.679107 0.000000 4 O 4.530779 4.239651 6.295574 0.000000 5 N 4.975748 3.365211 6.045174 2.987442 0.000000 6 N 2.561234 5.341799 8.682295 3.077804 4.877883 7 N 5.885702 4.489497 6.301449 2.864041 1.349073 8 N 7.045477 4.507189 5.880617 4.817403 2.186399 9 N 9.345100 12.849309 15.737169 9.506389 11.256221 10 C 3.802520 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114330 6.351535 2.387237 3.818186 12 C 3.569930 2.876332 6.369410 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826755 14 C 3.953125 4.137472 6.363071 2.816673 5.008021 15 C 1.744472 4.162502 7.821069 2.981008 4.309391 16 C 5.225815 1.351358 3.585428 3.726013 3.282512 17 C 6.219884 3.611906 3.610862 2.754474 3.633051 18 C 2.534955 6.261680 9.942965 4.323405 5.697834 19 C 6.537333 2.337022 2.342722 4.862739 4.317559 20 C 7.374202 4.107457 2.352177 4.144209 4.592569 21 C 5.820738 3.389046 5.775530 4.225164 1.341384 22 C 1.715217 6.012950 10.130355 5.046708 5.833823 23 C 7.481099 3.588159 1.340464 4.991878 4.852113 24 C 3.980968 7.643095 11.097079 5.128705 6.702804 25 C 7.009250 5.000051 6.173344 4.079725 2.086802 26 C 4.698244 8.733469 12.402020 6.498170 7.845023 27 C 4.972982 8.059266 11.025340 4.852684 6.795200 28 C 6.073532 10.008678 13.503760 7.428562 8.890162 29 C 6.290370 9.424223 12.245797 6.035274 7.975822 30 C 6.755829 10.317469 13.431753 7.228521 8.947138 31 C 8.189495 11.716413 14.696814 8.467697 10.209157 32 H 2.789257 2.387611 6.069622 3.304503 4.041601 33 H 3.266063 3.868809 7.410722 2.536901 2.078901 34 H 3.218264 2.282881 6.428935 3.350314 2.061191 35 H 4.400734 4.967893 6.900636 2.509857 5.192261 36 H 4.818385 3.950792 5.428160 3.122471 5.134171 37 H 3.891543 4.674714 7.063037 3.837433 5.915724 38 H 5.159527 4.537282 6.319380 0.973350 2.547302 39 H 6.419171 4.489492 4.494617 2.348395 3.908832 40 H 6.954884 2.580167 2.608440 5.832431 4.986915 41 H 8.326444 5.190380 2.590350 4.773606 5.422980 42 H 5.678579 2.971305 5.834056 4.872696 2.128557 43 H 2.451321 6.819981 11.090714 6.078802 6.631677 44 H 7.964974 5.999119 6.591417 4.682884 3.127576 45 H 4.423837 8.706747 12.639711 6.987882 8.074177 46 H 4.905134 7.435444 10.098990 3.924626 6.123463 47 H 6.774302 10.870449 14.500228 8.468467 9.802969 48 H 7.116546 9.901849 12.364743 6.203302 8.291510 6 7 8 9 10 6 N 0.000000 7 N 5.225883 0.000000 8 N 7.050968 2.253730 0.000000 9 N 7.614984 10.962700 13.054627 0.000000 10 C 3.213164 2.969876 4.411986 10.375846 0.000000 11 C 2.488390 4.469018 5.834475 10.047298 1.555552 12 C 3.592396 2.427822 3.601621 10.462437 1.547728 13 C 4.647825 3.293984 4.151075 11.798480 1.531824 14 C 2.992647 5.403299 6.895938 10.063486 2.546876 15 C 1.296411 4.946099 6.476982 8.869557 2.534520 16 C 5.515017 4.082977 4.243965 12.912439 2.561572 17 C 5.450015 3.618416 4.524820 12.160277 2.551367 18 C 1.380677 6.099512 7.854573 6.862604 4.405375 19 C 6.840356 4.972985 4.703158 14.202089 3.854631 20 C 6.787283 4.587318 4.959226 13.510418 3.842506 21 C 6.102771 2.198893 1.322927 12.521150 3.526186 22 C 2.315838 6.493844 7.949717 7.761667 4.760349 23 C 7.360943 5.157723 5.021923 14.446143 4.320736 24 C 2.460718 6.876611 8.793745 5.387720 5.527525 25 C 6.533287 1.321987 1.355548 12.115406 4.072717 26 C 3.739939 8.074363 9.904378 4.831552 6.815876 27 C 2.842283 6.701516 8.799448 4.832192 5.590237 28 C 4.878188 8.967287 10.885935 3.509130 7.921990 29 C 4.226581 7.749233 9.887749 3.508719 6.891369 30 C 5.071181 8.820911 10.877398 2.595980 7.953439 31 C 6.475105 9.980693 12.062949 1.158064 9.283668 32 H 3.328744 4.933563 5.913536 10.941456 2.140781 33 H 3.036774 2.721233 4.204784 9.492264 2.159784 34 H 3.998590 3.302576 3.914425 11.070288 2.200621 35 H 2.752493 5.337579 7.093743 9.273276 2.810082 36 H 4.032737 5.492440 6.787029 11.026160 2.769339 37 H 3.215033 6.409251 7.848688 10.085203 3.494375 38 H 3.798846 2.054862 4.152319 9.743712 1.936768 39 H 5.212542 3.575179 4.906187 11.446188 2.725264 40 H 7.583436 5.777007 5.185592 15.052843 4.715123 41 H 7.523152 5.201528 5.603397 13.908882 4.717988 42 H 6.402587 3.226334 2.155260 13.077037 3.916685 43 H 3.358764 7.324500 8.677481 7.724790 5.770807 44 H 7.266234 2.101917 2.151048 12.364446 4.910837 45 H 4.092569 8.464788 10.136950 5.635981 7.100517 46 H 2.470133 5.936659 8.096396 5.651319 4.807454 47 H 5.842891 9.923984 11.780509 3.489070 8.902924 48 H 4.861855 7.898113 10.099450 3.487736 7.226029 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059512 0.000000 15 C 1.507560 2.889856 3.861830 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839899 4.494285 17 C 3.548896 3.660673 1.395495 3.583534 4.888895 18 C 3.671031 4.426078 5.880673 4.269962 2.216375 19 C 4.441250 4.372683 2.449622 4.853314 5.829665 20 C 4.723402 4.816129 2.436818 4.643008 6.145141 21 C 4.797943 2.527897 3.431185 6.002852 5.394397 22 C 3.914093 4.506864 6.162548 4.777027 2.434704 23 C 5.056937 5.074036 2.788912 5.161388 6.512910 24 C 4.940221 5.573986 7.020012 5.312578 3.585404 25 C 5.598249 3.473944 4.010394 6.516031 6.180356 26 C 6.159377 6.719156 8.317387 6.569561 4.720265 27 C 5.225673 5.826567 7.025384 5.365116 4.128029 28 C 7.354589 7.858957 9.422856 7.643902 5.971500 29 C 6.589078 7.108384 8.299669 6.632209 5.513669 30 C 7.537819 8.027535 9.414133 7.669832 6.301561 31 C 8.921740 9.365571 10.722733 8.981848 7.721682 32 H 1.094982 2.806169 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190204 2.642768 34 H 2.721738 1.089870 2.897502 4.203613 3.034247 35 H 2.160695 4.172805 3.509387 1.090494 2.738305 36 H 2.170084 4.239826 2.690720 1.092343 3.443631 37 H 2.162210 4.697341 4.009984 1.092015 2.722317 38 H 3.227618 2.450271 2.685507 3.766779 3.750380 39 H 3.735669 3.917087 2.133652 3.578358 4.908649 40 H 5.159246 5.044453 3.426079 5.644743 6.480124 41 H 5.604437 5.735427 3.423563 5.339638 6.999262 42 H 4.942134 2.860751 3.752291 6.229764 5.529376 43 H 4.948824 5.364560 7.159268 5.825707 3.494257 44 H 6.457684 4.457044 4.797592 7.243220 7.037838 45 H 6.334160 6.888881 8.583804 6.863600 4.839090 46 H 4.581571 5.217843 6.174405 4.623672 3.728505 47 H 8.291674 8.766781 10.410584 8.612627 6.866393 48 H 7.060888 7.545710 8.551016 6.972849 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634787 6.767556 0.000000 19 C 1.383907 2.789598 7.992103 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402601 4.184849 6.871094 4.129550 4.804617 22 C 6.652770 7.247260 1.368387 8.008437 8.521726 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911413 7.745871 1.475047 9.258597 9.117024 25 C 4.534748 4.152849 7.385257 5.131165 4.785201 26 C 9.126272 9.106656 2.508024 10.487711 10.473741 27 C 8.100025 7.516487 2.484482 9.396016 8.888720 28 C 10.322356 10.101144 3.778898 11.675173 11.479553 29 C 9.423561 8.688059 3.763899 10.701178 10.047559 30 C 10.454803 9.913667 4.266649 11.771452 11.286280 31 C 11.808814 11.139377 5.704549 13.109995 12.500593 32 H 2.766074 3.847367 4.314957 3.986236 4.812358 33 H 4.123164 4.470965 3.661036 5.449162 5.722545 34 H 2.941936 4.209910 4.682413 4.229707 5.209673 35 H 4.550419 3.773939 4.072068 5.566385 4.932695 36 H 3.379797 2.959414 5.335494 4.154849 3.803475 37 H 4.573610 4.590057 4.289788 5.531348 5.540835 38 H 3.962458 2.850668 4.918417 5.012230 4.164726 39 H 3.355144 1.083636 6.547193 3.873198 2.148269 40 H 2.153577 3.872235 8.656960 1.082684 3.413447 41 H 3.839270 2.167378 8.869552 3.400619 1.083205 42 H 3.336147 4.693454 7.096423 3.998018 5.204681 43 H 7.568399 8.282365 2.213758 8.915582 9.545277 44 H 5.408980 4.672093 8.125678 5.877832 5.187689 45 H 9.249608 9.498255 2.735427 10.614459 10.840274 46 H 7.331524 6.551542 2.673655 8.582548 7.912734 47 H 11.258279 11.134484 4.655109 12.620060 12.511598 48 H 9.762795 8.771992 4.633949 10.984689 10.096522 21 22 23 24 25 21 C 0.000000 22 C 6.838812 0.000000 23 C 4.756384 8.826562 0.000000 24 C 7.935995 2.536607 9.768552 0.000000 25 C 2.091640 7.702874 5.217585 8.164011 0.000000 26 C 9.019666 3.022338 11.072349 1.401398 9.329279 27 C 8.102250 3.766834 9.714421 1.400883 7.982272 28 C 10.096267 4.404154 12.175170 2.421992 10.203770 29 C 9.283248 4.948128 10.949262 2.422092 8.983963 30 C 10.214415 5.202876 12.118756 2.791739 10.046013 31 C 11.476890 6.616594 13.395761 4.229656 11.165145 32 H 4.769642 4.230354 4.839228 5.697246 5.924817 33 H 3.245562 3.817826 6.101949 4.694196 3.888759 34 H 2.642640 4.446241 5.187797 5.973830 4.134748 35 H 6.321466 4.870492 5.692958 4.864233 6.511043 36 H 5.984246 5.798385 4.301776 6.375705 6.461947 37 H 6.875026 4.677480 5.930372 5.330645 7.535833 38 H 3.770721 5.622559 5.056356 5.623920 3.250709 39 H 4.679906 7.217277 3.372181 7.354270 4.237052 40 H 4.581948 8.525238 2.163095 9.987347 5.830082 41 H 5.641201 9.388978 2.141594 9.781049 5.299109 42 H 1.081186 6.863254 4.882240 8.275362 3.152559 43 H 7.558682 1.079931 9.797261 2.941661 8.489010 44 H 3.136003 8.552044 5.751030 8.775872 1.080514 45 H 9.163875 2.726648 11.317428 2.162044 9.695372 46 H 7.457125 4.031384 8.803724 2.146765 7.220785 47 H 10.970535 5.067832 13.169757 3.406303 11.140365 48 H 9.612647 5.890393 11.101021 3.406752 9.088459 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152852 8.075670 7.531879 8.391884 33 H 5.793981 4.974082 6.893733 6.218487 7.075125 34 H 7.004490 6.441834 8.237054 7.763182 8.570224 35 H 6.184699 4.663335 7.125241 5.846748 6.979248 36 H 7.651413 6.350101 8.709229 7.585744 8.679467 37 H 6.461340 5.534571 7.555023 6.775353 7.690653 38 H 6.962705 5.268640 7.825765 6.358755 7.562023 39 H 8.745060 6.945763 9.631619 8.025407 9.311097 40 H 11.158254 10.231464 12.394079 11.563462 12.578626 41 H 11.162323 9.422285 12.094408 10.502060 11.793519 42 H 9.289284 8.602901 10.445466 9.838562 10.693875 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947870 8.450149 10.721562 9.342923 10.443893 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400826 3.328652 0.000000 34 H 9.948959 2.561719 1.782501 0.000000 35 H 8.227826 3.061641 4.270754 4.700127 0.000000 36 H 9.964087 2.502123 4.748387 4.521417 1.777446 37 H 9.003250 2.487971 4.909421 4.831387 1.774742 38 H 8.742592 4.038741 2.568721 3.507329 3.451261 39 H 10.468091 4.301955 4.513872 4.670637 3.444752 40 H 13.943663 4.520846 6.127501 4.696104 6.452372 41 H 12.943695 5.786643 6.577091 6.217055 5.483990 42 H 12.003028 4.678379 3.636202 2.534514 6.707314 43 H 6.618761 5.166375 4.632642 5.208079 5.933093 44 H 11.474944 6.864970 4.778418 5.186551 7.124939 45 H 4.587305 6.825601 5.997893 7.008177 6.640112 46 H 4.600529 5.593201 4.470952 5.942198 3.822965 47 H 2.674482 8.950906 7.788143 9.076925 8.139956 48 H 2.673190 8.068385 6.704407 8.303174 6.075080 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964536 4.801583 0.000000 39 H 3.097216 4.633686 2.389004 0.000000 40 H 4.973701 6.199888 5.988073 4.955817 0.000000 41 H 4.461148 6.230694 4.723858 2.501634 4.297755 42 H 6.204778 6.991356 4.582093 5.345867 4.213196 43 H 6.842570 5.654551 6.600918 8.272235 9.366280 44 H 7.148841 8.296945 3.767692 4.597777 6.605425 45 H 7.951037 6.661113 7.482471 9.248825 11.197194 46 H 5.534211 4.945368 4.347682 5.924002 9.469616 47 H 9.689434 8.460521 8.859896 10.691172 13.301847 48 H 7.841334 7.199080 6.451509 8.004082 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127449 0.000000 43 H 10.431395 7.514621 0.000000 44 H 5.501806 4.169017 9.341493 0.000000 45 H 11.600505 9.311776 2.266639 10.393269 0.000000 46 H 8.400478 8.025090 4.774356 7.657024 4.295509 47 H 13.147509 11.272950 4.702306 11.668668 2.461120 48 H 10.446412 10.258414 6.322361 9.332959 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906971619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2410. 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 3.66D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3361 2949. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000808 -0.000003203 -0.000001975 2 9 0.000000526 -0.000002398 -0.000000072 3 9 -0.000000293 0.000001292 0.000000734 4 8 -0.000000366 0.000001380 0.000000689 5 7 0.000000113 -0.000001149 0.000003182 6 7 0.000000183 -0.000000165 -0.000001582 7 7 -0.000000334 0.000000163 0.000003808 8 7 0.000000075 -0.000001221 0.000005378 9 7 -0.000000498 0.000002778 -0.000001211 10 6 0.000000045 -0.000000013 0.000000278 11 6 0.000000177 -0.000000436 -0.000001556 12 6 0.000000179 -0.000001453 0.000001467 13 6 -0.000000088 0.000000363 0.000000411 14 6 -0.000000054 0.000001017 -0.000002741 15 6 0.000000311 -0.000001070 -0.000001660 16 6 0.000000123 -0.000000889 0.000000222 17 6 -0.000000491 0.000001925 0.000000661 18 6 0.000000332 -0.000001133 -0.000001720 19 6 0.000000098 -0.000000578 0.000000275 20 6 -0.000000533 0.000002247 0.000000840 21 6 0.000000084 -0.000001915 0.000003958 22 6 0.000000732 -0.000002755 -0.000001979 23 6 -0.000000253 0.000000976 0.000000594 24 6 0.000000145 -0.000000321 -0.000001649 25 6 -0.000000428 0.000000102 0.000005360 26 6 0.000000350 -0.000001136 -0.000002062 27 6 -0.000000218 0.000001305 -0.000001102 28 6 0.000000215 -0.000000338 -0.000001940 29 6 -0.000000410 0.000002119 -0.000000999 30 6 -0.000000174 0.000001285 -0.000001410 31 6 -0.000000378 0.000002069 -0.000001315 32 1 0.000000425 -0.000001435 -0.000001902 33 1 0.000000224 -0.000001422 0.000001569 34 1 0.000000492 -0.000002581 0.000001059 35 1 -0.000000276 0.000002009 -0.000002394 36 1 -0.000000150 0.000001476 -0.000002670 37 1 0.000000106 0.000000664 -0.000004013 38 1 -0.000000446 0.000001559 0.000001900 39 1 -0.000000660 0.000002880 0.000000857 40 1 0.000000337 -0.000001581 0.000000143 41 1 -0.000000803 0.000003467 0.000001062 42 1 0.000000485 -0.000003118 0.000003515 43 1 0.000000922 -0.000003733 -0.000002106 44 1 -0.000000602 0.000001004 0.000006255 45 1 0.000000664 -0.000002385 -0.000002496 46 1 -0.000000366 0.000001949 -0.000000788 47 1 0.000000353 -0.000000984 -0.000002286 48 1 -0.000000682 0.000003379 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000054 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -6.82D-12 DEPred=-2.78D-11 R= 2.45D-01 Trust test= 2.45D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-6.97944836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00003 0.00003 1.96672 D14 -2.23903 0.00000 0.00000 0.00003 0.00003 -2.23900 D15 -0.16977 0.00000 0.00000 0.00003 0.00003 -0.16974 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 0.00000 0.00000 -0.00002 -0.00002 0.12974 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20720 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16422 0.00000 0.00000 0.00001 0.00001 1.16424 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91595 0.00000 0.00000 0.00001 0.00001 -0.91593 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00001 0.00001 1.86189 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17301 0.00000 0.00000 0.00001 0.00001 -0.17299 D68 2.96503 0.00000 0.00000 0.00001 0.00001 2.96505 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00754 D70 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18416 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.986889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758475 -1.549795 2.613149 2 9 0 -3.555803 -0.925761 1.739889 3 9 0 -6.938363 -0.987056 -1.492536 4 8 0 -0.783356 0.307699 -1.220983 5 7 0 -2.204874 2.004740 0.785047 6 7 0 1.569470 -1.036512 0.238544 7 7 0 -1.995505 2.742847 -0.324620 8 7 0 -3.831030 3.466092 0.764903 9 7 0 8.697597 0.778827 -1.731818 10 6 0 -1.506804 -0.179109 -0.116122 11 6 0 -0.867427 -1.537325 0.291538 12 6 0 -1.388661 0.834264 1.047741 13 6 0 -2.976219 -0.397400 -0.489826 14 6 0 -0.783729 -2.490955 -0.902954 15 6 0 0.499029 -1.348845 0.899822 16 6 0 -3.934697 -0.765119 0.452721 17 6 0 -3.419999 -0.236725 -1.803084 18 6 0 2.669529 -0.932290 1.066359 19 6 0 -5.270008 -0.969403 0.152039 20 6 0 -4.751641 -0.432642 -2.158573 21 6 0 -3.307908 2.438383 1.413204 22 6 0 2.416818 -1.173186 2.389457 23 6 0 -5.651485 -0.795722 -1.169766 24 6 0 3.974359 -0.574140 0.479069 25 6 0 -2.994486 3.608085 -0.292235 26 6 0 5.158465 -0.666100 1.222945 27 6 0 4.034975 -0.132612 -0.849031 28 6 0 6.375825 -0.316979 0.660372 29 6 0 5.247859 0.217520 -1.423036 30 6 0 6.421628 0.126981 -0.666842 31 6 0 7.682345 0.488031 -1.256621 32 1 0 -1.519065 -1.968858 1.058436 33 1 0 -0.344488 1.144781 1.133279 34 1 0 -1.720142 0.407366 1.994153 35 1 0 -0.125940 -2.073314 -1.665887 36 1 0 -1.773978 -2.651241 -1.335306 37 1 0 -0.383428 -3.454997 -0.582208 38 1 0 -1.027230 1.242312 -1.341128 39 1 0 -2.694806 0.040860 -2.558933 40 1 0 -5.980316 -1.250604 0.919237 41 1 0 -5.092969 -0.308932 -3.179124 42 1 0 -3.676091 1.985258 2.323195 43 1 0 3.096196 -1.142932 3.228373 44 1 0 -3.115918 4.364874 -1.053836 45 1 0 5.135622 -1.024039 2.246409 46 1 0 3.118264 -0.065528 -1.422776 47 1 0 7.289896 -0.391352 1.238479 48 1 0 5.291611 0.561370 -2.450336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445784 0.000000 3 F 8.741547 4.679107 0.000000 4 O 4.530794 4.239652 6.295574 0.000000 5 N 4.975752 3.365199 6.045176 2.987443 0.000000 6 N 2.561234 5.341790 8.682298 3.077809 4.877863 7 N 5.885717 4.489477 6.301432 2.864038 1.349073 8 N 7.045473 4.507185 5.880653 4.817417 2.186399 9 N 9.345099 12.849287 15.737181 9.506386 11.256169 10 C 3.802525 2.863680 5.661195 1.407507 2.463454 11 C 2.834359 3.114337 6.351534 2.387238 3.818186 12 C 3.569935 2.876327 6.369412 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826756 14 C 3.953120 4.137493 6.363084 2.816666 5.008021 15 C 1.744472 4.162496 7.821066 2.981017 4.309384 16 C 5.225804 1.351358 3.585428 3.726013 3.282506 17 C 6.219881 3.611907 3.610861 2.754475 3.633059 18 C 2.534955 6.261664 9.942963 4.323415 5.697814 19 C 6.537319 2.337022 2.342722 4.862739 4.317555 20 C 7.374195 4.107457 2.352176 4.144209 4.592576 21 C 5.820730 3.389047 5.775567 4.225177 1.341384 22 C 1.715217 6.012932 10.130346 5.046722 5.833813 23 C 7.481088 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643078 11.097082 5.128710 6.702772 25 C 7.009258 5.000036 6.173347 4.079732 2.086802 26 C 4.698244 8.733449 12.402020 6.498177 7.844992 27 C 4.972982 8.059250 11.025349 4.852683 6.795160 28 C 6.073532 10.008657 13.503764 7.428566 8.890125 29 C 6.290370 9.424205 12.245809 6.035272 7.975776 30 C 6.755828 10.317449 13.431762 7.228522 8.947094 31 C 8.189494 11.716392 14.696824 8.467696 10.209109 32 H 2.789254 2.387620 6.069611 3.304502 4.041604 33 H 3.266080 3.868806 7.410724 2.536899 2.078902 34 H 3.218257 2.282877 6.428939 3.350313 2.061191 35 H 4.400729 4.967912 6.900660 2.509852 5.192260 36 H 4.818382 3.950823 5.428177 3.122456 5.134173 37 H 3.891535 4.674734 7.063045 3.837429 5.915723 38 H 5.159545 4.537277 6.319376 0.973350 2.547305 39 H 6.419172 4.489492 4.494618 2.348395 3.908844 40 H 6.954867 2.580166 2.608440 5.832431 4.986907 41 H 8.326438 5.190380 2.590350 4.773607 5.422991 42 H 5.678560 2.971320 5.834113 4.872711 2.128558 43 H 2.451322 6.819959 11.090702 6.078818 6.631668 44 H 7.964987 5.999101 6.591411 4.682889 3.127575 45 H 4.423837 8.706727 12.639707 6.987892 8.074154 46 H 4.905134 7.435430 10.099002 3.924622 6.123422 47 H 6.774302 10.870427 14.500230 8.468472 9.802934 48 H 7.116545 9.901832 12.364759 6.203295 8.291459 6 7 8 9 10 6 N 0.000000 7 N 5.225873 0.000000 8 N 7.050950 2.253730 0.000000 9 N 7.614984 10.962665 13.054559 0.000000 10 C 3.213159 2.969869 4.411998 10.375833 0.000000 11 C 2.488391 4.469014 5.834484 10.047299 1.555552 12 C 3.592373 2.427822 3.601622 10.462392 1.547728 13 C 4.647825 3.293970 4.151098 11.798476 1.531824 14 C 2.992653 5.403291 6.895956 10.063501 2.546875 15 C 1.296412 4.946099 6.476977 8.869557 2.534520 16 C 5.515014 4.082958 4.243978 12.912429 2.561572 17 C 5.450019 3.618409 4.524860 12.160287 2.551367 18 C 1.380676 6.099508 7.854547 6.862604 4.405371 19 C 6.840354 4.972964 4.703178 14.202085 3.854631 20 C 6.787288 4.587308 4.959271 13.510433 3.842506 21 C 6.102748 2.198893 1.322927 12.521080 3.526199 22 C 2.315838 6.493852 7.949696 7.761666 4.760349 23 C 7.360945 5.157706 5.021958 14.446151 4.320736 24 C 2.460718 6.876597 8.793706 5.387720 5.527517 25 C 6.533276 1.321987 1.355548 12.115358 4.072721 26 C 3.739938 8.074353 9.904335 4.831552 6.815870 27 C 2.842283 6.701490 8.799403 4.832192 5.590227 28 C 4.878188 8.967269 10.885883 3.509130 7.921982 29 C 4.226581 7.749201 9.887695 3.508719 6.891357 30 C 5.071181 8.820884 10.877341 2.595980 7.953428 31 C 6.475105 9.980661 12.062885 1.158064 9.283656 32 H 3.328745 4.933559 5.913546 10.941458 2.140781 33 H 3.036745 2.721239 4.204779 9.492207 2.159784 34 H 3.998561 3.302576 3.914423 11.070236 2.200620 35 H 2.752496 5.337571 7.093761 9.273288 2.810083 36 H 4.032741 5.492426 6.787054 11.026173 2.769337 37 H 3.215046 6.409244 7.848703 10.085232 3.494375 38 H 3.798849 2.054860 4.152332 9.743701 1.936767 39 H 5.212548 3.575179 4.906232 11.446203 2.725263 40 H 7.583433 5.776984 5.185603 15.052835 4.715123 41 H 7.523159 5.201521 5.603450 13.908905 4.717988 42 H 6.402559 3.226334 2.155260 13.076955 3.916702 43 H 3.358764 7.324511 8.677457 7.724788 5.770807 44 H 7.266228 2.101917 2.151048 12.364406 4.910839 45 H 4.092569 8.464786 10.136912 5.635981 7.100513 46 H 2.470133 5.936628 8.096356 5.651318 4.807442 47 H 5.842891 9.923969 11.780456 3.489070 8.902917 48 H 4.861855 7.898073 10.099393 3.487736 7.226016 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902338 3.059520 0.000000 15 C 1.507560 2.889848 3.861828 2.489957 0.000000 16 C 3.167085 3.065024 1.393661 3.839917 4.494281 17 C 3.548892 3.660677 1.395495 3.583533 4.888895 18 C 3.671031 4.426056 5.880670 4.269967 2.216375 19 C 4.441252 4.372683 2.449622 4.853332 5.829661 20 C 4.723398 4.816133 2.436818 4.643012 6.145140 21 C 4.797952 2.527898 3.431211 6.002870 5.394388 22 C 3.914093 4.506853 6.162545 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161400 6.512908 24 C 4.940221 5.573955 7.020009 5.312586 3.585403 25 C 5.598252 3.473945 4.010398 6.516036 6.180356 26 C 6.159378 6.719126 8.317384 6.569568 4.720264 27 C 5.225674 5.826528 7.025382 5.365128 4.128029 28 C 7.354590 7.858923 9.422853 7.643912 5.971500 29 C 6.589079 7.108341 8.299666 6.632222 5.513669 30 C 7.537820 8.027495 9.414130 7.669845 6.301562 31 C 8.921741 9.365528 10.722730 8.981862 7.721682 32 H 1.094982 2.806175 2.643841 2.158786 2.117140 33 H 2.859315 1.092719 3.455257 4.190197 2.642762 34 H 2.721735 1.089870 2.897504 4.203613 3.034230 35 H 2.160694 4.172799 3.509401 1.090494 2.738303 36 H 2.170084 4.239827 2.690728 1.092343 3.443631 37 H 2.162210 4.697339 4.009988 1.092015 2.722319 38 H 3.227619 2.450272 2.685504 3.766773 3.750389 39 H 3.735662 3.917091 2.133652 3.578347 4.908650 40 H 5.159249 5.044451 3.426079 5.644765 6.480119 41 H 5.604432 5.735432 3.423563 5.339637 6.999262 42 H 4.942147 2.860752 3.752327 6.229789 5.529363 43 H 4.948824 5.364551 7.159263 5.825706 3.494257 44 H 6.457685 4.457045 4.797591 7.243222 7.037841 45 H 6.334160 6.888859 8.583800 6.863603 4.839090 46 H 4.581571 5.217802 6.174404 4.623685 3.728506 47 H 8.291675 8.766748 10.410581 8.612636 6.866393 48 H 7.060888 7.545664 8.551015 6.972864 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634779 6.767560 0.000000 19 C 1.383907 2.789598 7.992096 0.000000 20 C 2.756228 1.392130 8.107009 2.428115 0.000000 21 C 3.402619 4.184887 6.871061 4.129575 4.804659 22 C 6.652759 7.247261 1.368387 8.008424 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911405 7.745877 1.475047 9.258591 9.117031 25 C 4.534741 4.152865 7.385245 5.131158 4.785216 26 C 9.126261 9.106661 2.508024 10.487702 10.473747 27 C 8.100018 7.516495 2.484482 9.396014 8.888731 28 C 10.322345 10.101151 3.778898 11.675166 11.479562 29 C 9.423554 8.688069 3.763899 10.701176 10.047573 30 C 10.454794 9.913676 4.266649 11.771448 11.286292 31 C 11.808805 11.139387 5.704548 13.109992 12.500606 32 H 2.766072 3.847354 4.314957 3.986231 4.812344 33 H 4.123163 4.470968 3.661010 5.449161 5.722548 34 H 2.941936 4.209915 4.682380 4.229708 5.209677 35 H 4.550439 3.773951 4.072069 5.566409 4.932712 36 H 3.379822 2.959407 5.335498 4.154876 3.803475 37 H 4.573624 4.590053 4.289798 5.531362 5.540834 38 H 3.962453 2.850667 4.918425 5.012225 4.164724 39 H 3.355144 1.083636 6.547202 3.873198 2.148269 40 H 2.153577 3.872235 8.656950 1.082684 3.413447 41 H 3.839271 2.167378 8.869558 3.400619 1.083205 42 H 3.336184 4.693502 7.096380 3.998064 5.204737 43 H 7.568385 8.282366 2.213757 8.915567 9.545274 44 H 5.408968 4.672103 8.125673 5.877818 5.187696 45 H 9.249597 9.498259 2.735426 10.614449 10.840276 46 H 7.331519 6.551552 2.673655 8.582549 7.912748 47 H 11.258268 11.134490 4.655109 12.620051 12.511606 48 H 9.762789 8.772003 4.633949 10.984690 10.096538 21 22 23 24 25 21 C 0.000000 22 C 6.838785 0.000000 23 C 4.756420 8.826554 0.000000 24 C 7.935950 2.536607 9.768553 0.000000 25 C 2.091641 7.702872 5.217589 8.163989 0.000000 26 C 9.019617 3.022337 11.072349 1.401398 9.329258 27 C 8.102201 3.766834 9.714428 1.400883 7.982240 28 C 10.096210 4.404154 12.175172 2.421992 10.203741 29 C 9.283191 4.948127 10.949270 2.422092 8.983924 30 C 10.214355 5.202875 12.118762 2.791740 10.045975 31 C 11.476824 6.616593 13.395768 4.229655 11.165101 32 H 4.769654 4.230353 4.839218 5.697246 5.924819 33 H 3.245555 3.817821 6.101950 4.694157 3.888759 34 H 2.642638 4.446216 5.187800 5.973790 4.134747 35 H 6.321482 4.870489 5.692980 4.864238 6.511050 36 H 5.984273 5.798386 4.301792 6.375711 6.461950 37 H 6.875041 4.677481 5.930379 5.330662 7.535837 38 H 3.770732 5.622576 5.056351 5.623922 3.250716 39 H 4.679945 7.217283 3.372181 7.354281 4.237077 40 H 4.581965 8.525221 2.163095 9.987337 5.830070 41 H 5.641247 9.388979 2.141594 9.781061 5.299130 42 H 1.081186 6.863213 4.882295 8.275306 3.152559 43 H 7.558651 1.079931 9.797251 2.941660 8.489008 44 H 3.136003 8.552049 5.751025 8.775858 1.080514 45 H 9.163831 2.726648 11.317423 2.162043 9.695357 46 H 7.457080 4.031384 8.803733 2.146765 7.220753 47 H 10.970477 5.067831 13.169757 3.406303 11.140336 48 H 9.612587 5.890392 11.101032 3.406751 9.088414 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075671 7.531880 8.391886 33 H 5.793947 4.974030 6.893692 6.218432 7.075074 34 H 7.004451 6.441789 8.237010 7.763134 8.570177 35 H 6.184702 4.663346 7.125247 5.846761 6.979258 36 H 7.651419 6.350110 8.709237 7.585755 8.679478 37 H 6.461355 5.534594 7.555043 6.775379 7.690678 38 H 6.962710 5.268633 7.825766 6.358745 7.562018 39 H 8.745071 6.945777 9.631632 8.025422 9.311112 40 H 11.158241 10.231459 12.394067 11.563457 12.578617 41 H 11.162334 9.422303 12.094422 10.502081 11.793538 42 H 9.289221 8.602844 10.445396 9.838497 10.693804 43 H 2.915830 4.304333 4.246504 5.302460 5.276729 44 H 9.947857 8.450124 10.721542 9.342891 10.443864 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400772 3.328661 0.000000 34 H 9.948909 2.561726 1.782501 0.000000 35 H 8.227837 3.061641 4.270740 4.700122 0.000000 36 H 9.964099 2.502124 4.748382 4.521424 1.777446 37 H 9.003277 2.487970 4.909416 4.831386 1.774742 38 H 8.742584 4.038741 2.568723 3.507330 3.451256 39 H 10.468106 4.301941 4.513875 4.670641 3.444754 40 H 13.943655 4.520843 6.127499 4.696105 6.452398 41 H 12.943717 5.786628 6.577094 6.217061 5.484005 42 H 12.002951 4.678398 3.636191 2.534512 6.707335 43 H 6.618759 5.166374 4.632640 5.208055 5.933090 44 H 11.474908 6.864969 4.778420 5.186550 7.124944 45 H 4.587305 6.825601 5.997870 7.008142 6.640111 46 H 4.600529 5.593202 4.470896 5.942155 3.822979 47 H 2.674482 8.950907 7.788105 9.076881 8.139961 48 H 2.673190 8.068386 6.704347 8.303124 6.075095 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964521 4.801579 0.000000 39 H 3.097192 4.633673 2.389006 0.000000 40 H 4.973733 6.199907 5.988067 4.955817 0.000000 41 H 4.461141 6.230688 4.723857 2.501635 4.297755 42 H 6.204819 6.991378 4.582106 5.345912 4.213236 43 H 6.842570 5.654552 6.600937 8.272242 9.366258 44 H 7.148839 8.296946 3.767698 4.597798 6.605406 45 H 7.951041 6.661122 7.482481 9.248834 11.197179 46 H 5.534221 4.945392 4.347670 5.924016 9.469615 47 H 9.689442 8.460539 8.859899 10.691185 13.301833 48 H 7.841347 7.199109 6.451493 8.004098 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127508 0.000000 43 H 10.431395 7.514572 0.000000 44 H 5.501821 4.169017 9.341499 0.000000 45 H 11.600512 9.311716 2.266638 10.393263 0.000000 46 H 8.400498 8.025041 4.774356 7.656998 4.295509 47 H 13.147523 11.272877 4.702304 11.668649 2.461120 48 H 10.446437 10.258349 6.322360 9.332920 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5910547971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. 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 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000994 -0.000003101 -0.000001982 2 9 0.000000561 -0.000002444 -0.000000081 3 9 -0.000000354 0.000001248 0.000000674 4 8 -0.000000372 0.000001437 0.000000715 5 7 0.000000170 -0.000001103 0.000003453 6 7 -0.000000266 -0.000000272 -0.000001734 7 7 -0.000000225 0.000000353 0.000004516 8 7 -0.000000314 -0.000001279 0.000005397 9 7 -0.000000592 0.000002643 -0.000001201 10 6 -0.000000257 0.000000065 0.000000211 11 6 0.000000277 -0.000000519 -0.000001574 12 6 0.000000095 -0.000001410 0.000001471 13 6 -0.000000050 0.000000285 0.000000420 14 6 -0.000000025 0.000001104 -0.000002682 15 6 0.000000516 -0.000001070 -0.000001741 16 6 0.000000246 -0.000000801 -0.000000101 17 6 -0.000000300 0.000001927 0.000000930 18 6 0.000000258 -0.000001199 -0.000001666 19 6 0.000000204 -0.000000667 0.000000429 20 6 -0.000000497 0.000002289 0.000000747 21 6 0.000000253 -0.000002175 0.000003556 22 6 0.000000517 -0.000002768 -0.000001725 23 6 -0.000000321 0.000000969 0.000000693 24 6 0.000000311 -0.000000269 -0.000001622 25 6 -0.000000371 0.000000187 0.000004975 26 6 0.000000621 -0.000001089 -0.000001947 27 6 -0.000000134 0.000001406 -0.000001342 28 6 0.000000194 -0.000000331 -0.000002216 29 6 -0.000000176 0.000002135 -0.000000984 30 6 -0.000000208 0.000001232 -0.000001379 31 6 -0.000000498 0.000002132 -0.000001232 32 1 0.000000446 -0.000001431 -0.000001889 33 1 0.000000204 -0.000001482 0.000001557 34 1 0.000000555 -0.000002524 0.000001055 35 1 -0.000000319 0.000001959 -0.000002376 36 1 -0.000000154 0.000001477 -0.000002676 37 1 0.000000099 0.000000630 -0.000004017 38 1 -0.000000431 0.000001474 0.000001874 39 1 -0.000000739 0.000002959 0.000000837 40 1 0.000000307 -0.000001624 0.000000104 41 1 -0.000000828 0.000003498 0.000001023 42 1 0.000000509 -0.000003121 0.000003403 43 1 0.000000924 -0.000003749 -0.000002063 44 1 -0.000000617 0.000001105 0.000006258 45 1 0.000000641 -0.000002366 -0.000002457 46 1 -0.000000429 0.000001953 -0.000000793 47 1 0.000000286 -0.000000995 -0.000002263 48 1 -0.000000714 0.000003322 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000121 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.59D-11 DEPred=-1.99D-11 R= 8.01D-01 Trust test= 8.01D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.26416464D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981791D-03 Quartic linear search produced a step of -0.29717. Iteration 1 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 -0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 -0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02899 -0.00000 -0.00000 0.00001 0.00000 3.02899 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 -0.00000 0.00000 -0.00000 -1.01976 D11 1.05771 -0.00000 -0.00000 0.00000 0.00000 1.05771 D12 3.12697 -0.00000 -0.00000 0.00000 0.00000 3.12697 D13 1.96672 -0.00000 -0.00001 0.00001 0.00000 1.96672 D14 -2.23900 -0.00000 -0.00001 0.00001 0.00001 -2.23899 D15 -0.16974 -0.00000 -0.00001 0.00001 0.00001 -0.16973 D16 -0.01977 0.00000 -0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 -0.00001 -0.00000 -3.01912 D19 0.12974 0.00000 0.00000 -0.00001 -0.00000 0.12974 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00001 -0.00001 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 -0.00000 0.00000 -0.00000 1.22383 D32 -3.00988 -0.00000 -0.00000 0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00000 0.00000 -0.00000 -2.99580 D34 -0.84226 -0.00000 -0.00000 0.00000 -0.00000 -0.84226 D35 1.20722 -0.00000 -0.00000 0.00000 -0.00000 1.20721 D36 1.16424 -0.00000 -0.00000 0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00000 0.00000 -0.00000 -2.96541 D38 -0.91593 -0.00000 -0.00000 0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04298 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 0.00000 -0.00000 0.09974 D50 1.18183 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 0.00001 0.00001 1.10591 D55 -0.99528 0.00000 -0.00000 0.00001 0.00001 -0.99527 D56 -3.08750 0.00000 -0.00000 0.00001 0.00001 -3.08749 D57 -1.06343 -0.00000 -0.00000 0.00001 0.00001 -1.06342 D58 3.11857 -0.00000 -0.00000 0.00001 0.00001 3.11858 D59 1.02635 -0.00000 -0.00000 0.00001 0.00001 1.02636 D60 -3.12913 -0.00000 -0.00000 0.00001 0.00001 -3.12912 D61 1.05287 -0.00000 -0.00000 0.00001 0.00001 1.05288 D62 -1.03935 -0.00000 -0.00000 0.00001 0.00001 -1.03934 D63 1.86189 -0.00000 -0.00000 0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25644 -0.00000 -0.00000 0.00000 -0.00000 -2.25644 D66 0.88160 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17299 -0.00000 -0.00000 0.00000 -0.00000 -0.17300 D68 2.96505 -0.00000 -0.00000 -0.00000 -0.00001 2.96504 D69 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00001 0.00001 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18416 -0.00000 -0.00000 -0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 -0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 -0.00000 -0.00000 -0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.567169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758479 -1.549780 2.613153 2 9 0 -3.555804 -0.925774 1.739884 3 9 0 -6.938356 -0.987079 -1.492550 4 8 0 -0.783357 0.307715 -1.220976 5 7 0 -2.204891 2.004744 0.785054 6 7 0 1.569472 -1.036497 0.238548 7 7 0 -1.995520 2.742856 -0.324609 8 7 0 -3.831051 3.466091 0.764909 9 7 0 8.697609 0.778780 -1.731835 10 6 0 -1.506806 -0.179099 -0.116118 11 6 0 -0.867423 -1.537314 0.291541 12 6 0 -1.388673 0.834272 1.047749 13 6 0 -2.976218 -0.397398 -0.489826 14 6 0 -0.783720 -2.490942 -0.902952 15 6 0 0.499032 -1.348830 0.899826 16 6 0 -3.934696 -0.765128 0.452716 17 6 0 -3.419997 -0.236720 -1.803085 18 6 0 2.669531 -0.932278 1.066361 19 6 0 -5.270005 -0.969421 0.152029 20 6 0 -4.751636 -0.432645 -2.158578 21 6 0 -3.307928 2.438382 1.413209 22 6 0 2.416821 -1.173172 2.389461 23 6 0 -5.651480 -0.795737 -1.169776 24 6 0 3.974363 -0.574135 0.479070 25 6 0 -2.994504 3.608091 -0.292226 26 6 0 5.158471 -0.666100 1.222944 27 6 0 4.034981 -0.132613 -0.849033 28 6 0 6.375832 -0.316991 0.660367 29 6 0 5.247866 0.217507 -1.423041 30 6 0 6.421636 0.126962 -0.666849 31 6 0 7.682354 0.487997 -1.256633 32 1 0 -1.519062 -1.968851 1.058437 33 1 0 -0.344502 1.144793 1.133294 34 1 0 -1.720157 0.407368 1.994157 35 1 0 -0.125925 -2.073301 -1.665881 36 1 0 -1.773967 -2.651225 -1.335310 37 1 0 -0.383423 -3.454985 -0.582205 38 1 0 -1.027237 1.242327 -1.341120 39 1 0 -2.694804 0.040874 -2.558931 40 1 0 -5.980313 -1.250632 0.919224 41 1 0 -5.092962 -0.308932 -3.179130 42 1 0 -3.676113 1.985252 2.323196 43 1 0 3.096201 -1.142921 3.228376 44 1 0 -3.115935 4.364882 -1.053824 45 1 0 5.135627 -1.024034 2.246410 46 1 0 3.118269 -0.065526 -1.422776 47 1 0 7.289903 -0.391369 1.238472 48 1 0 5.291618 0.561352 -2.450344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445787 0.000000 3 F 8.741549 4.679107 0.000000 4 O 4.530793 4.239652 6.295574 0.000000 5 N 4.975756 3.365204 6.045178 2.987443 0.000000 6 N 2.561234 5.341790 8.682296 3.077811 4.877871 7 N 5.885718 4.489483 6.301438 2.864039 1.349073 8 N 7.045478 4.507196 5.880662 4.817418 2.186399 9 N 9.345100 12.849298 15.737182 9.506397 11.256207 10 C 3.802526 2.863680 5.661195 1.407507 2.463454 11 C 2.834360 3.114333 6.351532 2.387238 3.818186 12 C 3.569938 2.876329 6.369412 2.406404 1.450939 13 C 4.990434 2.363622 4.129372 2.416693 2.826756 14 C 3.953121 4.137486 6.363078 2.816668 5.008022 15 C 1.744472 4.162495 7.821065 2.981017 4.309388 16 C 5.225807 1.351358 3.585428 3.726013 3.282509 17 C 6.219883 3.611906 3.610862 2.754474 3.633057 18 C 2.534955 6.261667 9.942963 4.323417 5.697826 19 C 6.537321 2.337022 2.342722 4.862739 4.317558 20 C 7.374197 4.107456 2.352177 4.144209 4.592575 21 C 5.820736 3.389056 5.775571 4.225177 1.341384 22 C 1.715217 6.012936 10.130348 5.046723 5.833823 23 C 7.481090 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643084 11.097083 5.128715 6.702792 25 C 7.009261 5.000046 6.173357 4.079734 2.086802 26 C 4.698244 8.733456 12.402022 6.498183 7.845014 27 C 4.972983 8.059256 11.025350 4.852691 6.795184 28 C 6.073533 10.008665 13.503765 7.428573 8.890152 29 C 6.290371 9.424213 12.245809 6.035281 7.975806 30 C 6.755829 10.317457 13.431762 7.228530 8.947125 31 C 8.189495 11.716401 14.696825 8.467706 10.209144 32 H 2.789257 2.387614 6.069609 3.304502 4.041603 33 H 3.266079 3.868806 7.410725 2.536903 2.078902 34 H 3.218264 2.282876 6.428935 3.350314 2.061190 35 H 4.400724 4.967909 6.900661 2.509859 5.192266 36 H 4.818384 3.950816 5.428169 3.122452 5.134168 37 H 3.891538 4.674720 7.063032 3.837433 5.915723 38 H 5.159546 4.537279 6.319375 0.973350 2.547305 39 H 6.419174 4.489492 4.494618 2.348394 3.908840 40 H 6.954869 2.580167 2.608440 5.832431 4.986912 41 H 8.326440 5.190380 2.590350 4.773606 5.422988 42 H 5.678567 2.971329 5.834114 4.872711 2.128557 43 H 2.451321 6.819965 11.090705 6.078819 6.631680 44 H 7.964988 5.999111 6.591424 4.682891 3.127575 45 H 4.423837 8.706733 12.639709 6.987896 8.074172 46 H 4.905135 7.435435 10.099001 3.924630 6.123444 47 H 6.774302 10.870436 14.500231 8.468479 9.802962 48 H 7.116546 9.901840 12.364759 6.203306 8.291491 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050958 2.253730 0.000000 9 N 7.614983 10.962704 13.054604 0.000000 10 C 3.213161 2.969871 4.412000 10.375844 0.000000 11 C 2.488390 4.469015 5.834486 10.047297 1.555552 12 C 3.592381 2.427823 3.601622 10.462421 1.547728 13 C 4.647825 3.293973 4.151102 11.798484 1.531824 14 C 2.992649 5.403293 6.895958 10.063484 2.546876 15 C 1.296412 4.946101 6.476981 8.869556 2.534521 16 C 5.515013 4.082963 4.243987 12.912437 2.561572 17 C 5.450019 3.618410 4.524861 12.160291 2.551367 18 C 1.380677 6.099517 7.854559 6.862604 4.405375 19 C 6.840353 4.972971 4.703188 14.202091 3.854631 20 C 6.787286 4.587311 4.959274 13.510434 3.842506 21 C 6.102756 2.198893 1.322927 12.521121 3.526201 22 C 2.315838 6.493859 7.949707 7.761668 4.760352 23 C 7.360943 5.157711 5.021966 14.446154 4.320736 24 C 2.460718 6.876615 8.793727 5.387719 5.527524 25 C 6.533283 1.321987 1.355548 12.115402 4.072723 26 C 3.739939 8.074372 9.904358 4.831552 6.815876 27 C 2.842283 6.701513 8.799428 4.832191 5.590234 28 C 4.878188 8.967295 10.885914 3.509129 7.921990 29 C 4.226581 7.749231 9.887728 3.508719 6.891366 30 C 5.071181 8.820915 10.877376 2.595980 7.953437 31 C 6.475104 9.980696 12.062926 1.158064 9.283666 32 H 3.328745 4.933559 5.913548 10.941455 2.140780 33 H 3.036756 2.721240 4.204778 9.492244 2.159785 34 H 3.998571 3.302575 3.914423 11.070267 2.200619 35 H 2.752487 5.337579 7.093769 9.273266 2.810088 36 H 4.032736 5.492423 6.787052 11.026153 2.769334 37 H 3.215046 6.409247 7.848704 10.085214 3.494375 38 H 3.798853 2.054861 4.152332 9.743724 1.936767 39 H 5.212549 3.575177 4.906229 11.446207 2.725263 40 H 7.583431 5.776992 5.185616 15.052841 4.715123 41 H 7.523158 5.201523 5.603451 13.908904 4.717988 42 H 6.402568 3.226333 2.155260 13.076996 3.916703 43 H 3.358764 7.324519 8.677470 7.724791 5.770811 44 H 7.266234 2.101917 2.151048 12.364451 4.910841 45 H 4.092570 8.464801 10.136932 5.635981 7.100519 46 H 2.470133 5.936650 8.096378 5.651318 4.807450 47 H 5.842891 9.923995 11.780488 3.489069 8.902925 48 H 4.861855 7.898107 10.099429 3.487736 7.226026 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521301 2.530108 0.000000 14 C 1.530760 3.902339 3.059518 0.000000 15 C 1.507560 2.889852 3.861828 2.489956 0.000000 16 C 3.167082 3.065024 1.393661 3.839911 4.494280 17 C 3.548892 3.660676 1.395495 3.583533 4.888895 18 C 3.671031 4.426067 5.880672 4.269962 2.216375 19 C 4.441249 4.372683 2.449622 4.853325 5.829660 20 C 4.723398 4.816132 2.436818 4.643010 6.145139 21 C 4.797953 2.527898 3.431212 6.002871 5.394393 22 C 3.914093 4.506862 6.162547 4.777024 2.434704 23 C 5.056934 5.074038 2.788912 5.161396 6.512907 24 C 4.940221 5.573972 7.020013 5.312579 3.585404 25 C 5.598254 3.473945 4.010402 6.516038 6.180359 26 C 6.159377 6.719145 8.317389 6.569560 4.720265 27 C 5.225673 5.826549 7.025386 5.365119 4.128029 28 C 7.354589 7.858945 9.422858 7.643901 5.971500 29 C 6.589078 7.108365 8.299672 6.632210 5.513669 30 C 7.537819 8.027519 9.414136 7.669832 6.301561 31 C 8.921739 9.365555 10.722737 8.981847 7.721682 32 H 1.094982 2.806174 2.643840 2.158786 2.117140 33 H 2.859316 1.092719 3.455257 4.190200 2.642765 34 H 2.721736 1.089870 2.897501 4.203613 3.034236 35 H 2.160695 4.172804 3.509406 1.090494 2.738299 36 H 2.170084 4.239824 2.690723 1.092343 3.443630 37 H 2.162210 4.697340 4.009983 1.092015 2.722322 38 H 3.227619 2.450274 2.685503 3.766774 3.750390 39 H 3.735664 3.917090 2.133652 3.578351 4.908651 40 H 5.159246 5.044452 3.426079 5.644757 6.480118 41 H 5.604432 5.735431 3.423563 5.339637 6.999261 42 H 4.942148 2.860751 3.752327 6.229789 5.529368 43 H 4.948824 5.364561 7.159267 5.825703 3.494257 44 H 6.457688 4.457045 4.797596 7.243225 7.037843 45 H 6.334160 6.888874 8.583804 6.863597 4.839090 46 H 4.581570 5.217821 6.174408 4.623676 3.728506 47 H 8.291673 8.766771 10.410586 8.612624 6.866393 48 H 7.060887 7.545690 8.551021 6.972851 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767560 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107009 2.428115 0.000000 21 C 3.402625 4.184886 6.871075 4.129582 4.804659 22 C 6.652762 7.247263 1.368387 8.008427 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745879 1.475047 9.258594 9.117032 25 C 4.534749 4.152868 7.385256 5.131169 4.785221 26 C 9.126266 9.106664 2.508025 10.487706 10.473748 27 C 8.100023 7.516498 2.484482 9.396017 8.888732 28 C 10.322351 10.101153 3.778899 11.675170 11.479563 29 C 9.423559 8.688072 3.763899 10.701180 10.047574 30 C 10.454801 9.913679 4.266649 11.771452 11.286293 31 C 11.808812 11.139390 5.704548 13.109996 12.500608 32 H 2.766069 3.847355 4.314958 3.986228 4.812344 33 H 4.123163 4.470969 3.661024 5.449162 5.722548 34 H 2.941933 4.209911 4.682395 4.229705 5.209673 35 H 4.550440 3.773958 4.072058 5.566409 4.932717 36 H 3.379815 2.959402 5.335493 4.154868 3.803469 37 H 4.573613 4.590050 4.289797 5.531348 5.540828 38 H 3.962454 2.850664 4.918432 5.012226 4.164722 39 H 3.355143 1.083636 6.547203 3.873198 2.148269 40 H 2.153577 3.872235 8.656952 1.082684 3.413447 41 H 3.839270 2.167378 8.869558 3.400619 1.083205 42 H 3.336188 4.693500 7.096394 3.998068 5.204736 43 H 7.568390 8.282368 2.213758 8.915571 9.545277 44 H 5.408977 4.672107 8.125682 5.877831 5.187703 45 H 9.249601 9.498261 2.735427 10.614452 10.840278 46 H 7.331523 6.551554 2.673655 8.582551 7.912748 47 H 11.258274 11.134493 4.655109 12.620056 12.511607 48 H 9.762795 8.772006 4.633949 10.984694 10.096539 21 22 23 24 25 21 C 0.000000 22 C 6.838796 0.000000 23 C 4.756424 8.826557 0.000000 24 C 7.935971 2.536607 9.768555 0.000000 25 C 2.091641 7.702879 5.217597 8.164007 0.000000 26 C 9.019641 3.022338 11.072351 1.401398 9.329279 27 C 8.102225 3.766835 9.714429 1.400883 7.982265 28 C 10.096240 4.404155 12.175174 2.421992 10.203769 29 C 9.283222 4.948128 10.949271 2.422092 8.983956 30 C 10.214387 5.202876 12.118764 2.791740 10.046008 31 C 11.476861 6.616594 13.395770 4.229655 11.165140 32 H 4.769655 4.230354 4.839216 5.697246 5.924821 33 H 3.245554 3.817829 6.101951 4.694179 3.888760 34 H 2.642637 4.446230 5.187796 5.973810 4.134747 35 H 6.321488 4.870481 5.692982 4.864224 6.511059 36 H 5.984270 5.798384 4.301784 6.375702 6.461948 37 H 6.875040 4.677482 5.930368 5.330658 7.535840 38 H 3.770733 5.622580 5.056351 5.623934 3.250717 39 H 4.679942 7.217284 3.372181 7.354283 4.237076 40 H 4.581974 8.525225 2.163095 9.987341 5.830082 41 H 5.641246 9.388980 2.141594 9.781061 5.299133 42 H 1.081186 6.863226 4.882297 8.275328 3.152559 43 H 7.558665 1.079931 9.797254 2.941661 8.489018 44 H 3.136003 8.552055 5.751037 8.775875 1.080514 45 H 9.163851 2.726649 11.317426 2.162044 9.695374 46 H 7.457102 4.031384 8.803733 2.146765 7.220775 47 H 10.970508 5.067832 13.169760 3.406303 11.140365 48 H 9.612621 5.890394 11.101034 3.406751 9.088449 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722180 2.455584 2.455115 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391884 33 H 5.793969 4.974058 6.893719 6.218463 7.075105 34 H 7.004472 6.441810 8.237035 7.763159 8.570203 35 H 6.184688 4.663330 7.125230 5.846742 6.979239 36 H 7.651410 6.350098 8.709225 7.585740 8.679462 37 H 6.461349 5.534587 7.555033 6.775368 7.690666 38 H 6.962722 5.268649 7.825782 6.358764 7.562036 39 H 8.745074 6.945779 9.631635 8.025425 9.311115 40 H 11.158245 10.231462 12.394072 11.563461 12.578622 41 H 11.162334 9.422302 12.094422 10.502081 11.793537 42 H 9.289246 8.602869 10.445426 9.838527 10.693836 43 H 2.915832 4.304334 4.246506 5.302462 5.276732 44 H 9.947877 8.450148 10.721569 9.342923 10.443896 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400806 3.328659 0.000000 34 H 9.948937 2.561724 1.782501 0.000000 35 H 8.227816 3.061641 4.270747 4.700125 0.000000 36 H 9.964081 2.502127 4.748381 4.521420 1.777446 37 H 9.003262 2.487967 4.909420 4.831384 1.774742 38 H 8.742604 4.038741 2.568728 3.507331 3.451263 39 H 10.468109 4.301943 4.513876 4.670638 3.444766 40 H 13.943660 4.520839 6.127500 4.696102 6.452396 41 H 12.943716 5.786628 6.577095 6.217057 5.484011 42 H 12.002988 4.678398 3.636189 2.534511 6.707340 43 H 6.618761 5.166376 4.632649 5.208070 5.933081 44 H 11.474947 6.864971 4.778421 5.186550 7.124954 45 H 4.587305 6.825602 5.997887 7.008161 6.640098 46 H 4.600528 5.593201 4.470922 5.942174 3.822964 47 H 2.674482 8.950906 7.788132 9.076907 8.139943 48 H 2.673190 8.068384 6.704380 8.303150 6.075076 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964515 4.801582 0.000000 39 H 3.097190 4.633676 2.389002 0.000000 40 H 4.973725 6.199890 5.988068 4.955817 0.000000 41 H 4.461136 6.230684 4.723855 2.501634 4.297754 42 H 6.204816 6.991376 4.582106 5.345908 4.213243 43 H 6.842569 5.654552 6.600942 8.272244 9.366263 44 H 7.148837 8.296950 3.767698 4.597798 6.605421 45 H 7.951035 6.661118 7.482490 9.248836 11.197182 46 H 5.534208 4.945386 4.347685 5.924018 9.469617 47 H 9.689430 8.460529 8.859914 10.691187 13.301838 48 H 7.841329 7.199097 6.451514 8.004101 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127505 0.000000 43 H 10.431397 7.514589 0.000000 44 H 5.501827 4.169017 9.341507 0.000000 45 H 11.600512 9.311738 2.266639 10.393279 0.000000 46 H 8.400497 8.025062 4.774357 7.657019 4.295509 47 H 13.147523 11.272908 4.702307 11.668677 2.461120 48 H 10.446436 10.258381 6.322362 9.332956 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5900689448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2819 2632. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000747 -0.000003101 -0.000001990 2 9 0.000000542 -0.000002390 0.000000009 3 9 -0.000000271 0.000001283 0.000000726 4 8 -0.000000294 0.000001355 0.000000751 5 7 0.000000496 -0.000000896 0.000003420 6 7 0.000000215 -0.000000325 -0.000001502 7 7 -0.000000376 0.000000373 0.000003792 8 7 0.000000070 -0.000001296 0.000005446 9 7 -0.000000613 0.000002783 -0.000001156 10 6 -0.000000074 0.000000023 0.000000274 11 6 0.000000254 -0.000000340 -0.000001554 12 6 0.000000073 -0.000001700 0.000001373 13 6 0.000000028 0.000000319 0.000000388 14 6 -0.000000084 0.000001067 -0.000002709 15 6 0.000000361 -0.000001084 -0.000001691 16 6 0.000000065 -0.000000982 0.000000230 17 6 -0.000000572 0.000002001 0.000000579 18 6 0.000000493 -0.000001060 -0.000001732 19 6 0.000000041 -0.000000581 0.000000224 20 6 -0.000000583 0.000002229 0.000000824 21 6 -0.000000320 -0.000001986 0.000003715 22 6 0.000000691 -0.000002805 -0.000002148 23 6 -0.000000208 0.000001022 0.000000604 24 6 0.000000125 -0.000000315 -0.000001620 25 6 -0.000000230 -0.000000043 0.000005270 26 6 0.000000221 -0.000001135 -0.000002127 27 6 -0.000000204 0.000001277 -0.000001036 28 6 0.000000141 -0.000000399 -0.000001904 29 6 -0.000000538 0.000002103 -0.000001050 30 6 -0.000000257 0.000001279 -0.000001341 31 6 -0.000000073 0.000002099 -0.000001454 32 1 0.000000453 -0.000001445 -0.000001791 33 1 0.000000209 -0.000001438 0.000001446 34 1 0.000000535 -0.000002544 0.000001171 35 1 -0.000000297 0.000002015 -0.000002428 36 1 -0.000000175 0.000001439 -0.000002673 37 1 0.000000124 0.000000662 -0.000004031 38 1 -0.000000436 0.000001565 0.000001950 39 1 -0.000000672 0.000002889 0.000000832 40 1 0.000000344 -0.000001587 0.000000153 41 1 -0.000000776 0.000003473 0.000001084 42 1 0.000000498 -0.000003132 0.000003576 43 1 0.000000916 -0.000003714 -0.000002073 44 1 -0.000000639 0.000001016 0.000006291 45 1 0.000000682 -0.000002362 -0.000002465 46 1 -0.000000348 0.000001966 -0.000000796 47 1 0.000000397 -0.000000977 -0.000002240 48 1 -0.000000679 0.000003401 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006291 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000059 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 1.50D-11 DEPred=-1.57D-11 R=-9.58D-01 Trust test=-9.58D-01 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.15507733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 0.00000 0.00000 0.00001 0.00001 -2.90087 D6 -0.82200 -0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02899 -0.00000 0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 0.00000 0.00000 -0.00001 -0.00001 -1.01976 D11 1.05771 -0.00000 0.00000 -0.00001 -0.00001 1.05770 D12 3.12697 -0.00000 0.00000 -0.00001 -0.00001 3.12696 D13 1.96672 -0.00000 0.00000 -0.00002 -0.00002 1.96670 D14 -2.23899 -0.00000 0.00000 -0.00003 -0.00003 -2.23902 D15 -0.16973 -0.00000 0.00000 -0.00003 -0.00003 -0.16976 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01912 0.00000 0.00000 0.00001 0.00001 -3.01910 D19 0.12974 0.00000 0.00000 0.00002 0.00002 0.12976 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00001 0.00001 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 0.00000 -0.00000 -0.00000 1.22383 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00988 D33 -2.99580 0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D35 1.20721 0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 -0.00000 0.00000 -0.00001 -0.00001 1.10591 D55 -0.99527 -0.00000 0.00000 -0.00001 -0.00001 -0.99528 D56 -3.08749 -0.00000 0.00000 -0.00001 -0.00001 -3.08750 D57 -1.06342 0.00000 0.00000 -0.00001 -0.00001 -1.06343 D58 3.11858 0.00000 0.00000 -0.00001 -0.00001 3.11857 D59 1.02636 0.00000 0.00000 -0.00001 -0.00001 1.02635 D60 -3.12912 -0.00000 0.00000 -0.00001 -0.00001 -3.12913 D61 1.05288 0.00000 0.00000 -0.00001 -0.00001 1.05287 D62 -1.03934 0.00000 0.00000 -0.00001 -0.00001 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25644 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00001 -0.00001 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18416 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.058414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549783 2.613155 2 9 0 -3.555806 -0.925771 1.739885 3 9 0 -6.938356 -0.987057 -1.492551 4 8 0 -0.783351 0.307708 -1.220970 5 7 0 -2.204881 2.004741 0.785057 6 7 0 1.569472 -1.036510 0.238547 7 7 0 -1.995502 2.742856 -0.324604 8 7 0 -3.831053 3.466076 0.764893 9 7 0 8.697599 0.778808 -1.731833 10 6 0 -1.506803 -0.179104 -0.116114 11 6 0 -0.867425 -1.537321 0.291546 12 6 0 -1.388667 0.834267 1.047752 13 6 0 -2.976216 -0.397397 -0.489824 14 6 0 -0.783728 -2.490950 -0.902947 15 6 0 0.499032 -1.348839 0.899827 16 6 0 -3.934696 -0.765124 0.452717 17 6 0 -3.419993 -0.236714 -1.803083 18 6 0 2.669532 -0.932286 1.066360 19 6 0 -5.270006 -0.969410 0.152029 20 6 0 -4.751633 -0.432633 -2.158578 21 6 0 -3.307931 2.438369 1.413196 22 6 0 2.416821 -1.173176 2.389460 23 6 0 -5.651479 -0.795722 -1.169776 24 6 0 3.974362 -0.574140 0.479067 25 6 0 -2.994493 3.608083 -0.292232 26 6 0 5.158469 -0.666097 1.222942 27 6 0 4.034977 -0.132619 -0.849036 28 6 0 6.375829 -0.316982 0.660366 29 6 0 5.247860 0.217508 -1.423044 30 6 0 6.421630 0.126972 -0.666851 31 6 0 7.682347 0.488016 -1.256633 32 1 0 -1.519062 -1.968854 1.058444 33 1 0 -0.344495 1.144785 1.133294 34 1 0 -1.720150 0.407365 1.994162 35 1 0 -0.125939 -2.073309 -1.665881 36 1 0 -1.773977 -2.651236 -1.335298 37 1 0 -0.383427 -3.454993 -0.582201 38 1 0 -1.027225 1.242321 -1.341113 39 1 0 -2.694799 0.040877 -2.558928 40 1 0 -5.980316 -1.250617 0.919223 41 1 0 -5.092958 -0.308917 -3.179129 42 1 0 -3.676124 1.985235 2.323178 43 1 0 3.096201 -1.142919 3.228375 44 1 0 -3.115920 4.364875 -1.053830 45 1 0 5.135627 -1.024030 2.246409 46 1 0 3.118265 -0.065537 -1.422779 47 1 0 7.289900 -0.391352 1.238472 48 1 0 5.291611 0.561353 -2.450346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445791 0.000000 3 F 8.741553 4.679107 0.000000 4 O 4.530787 4.239651 6.295574 0.000000 5 N 4.975750 3.365204 6.045175 2.987443 0.000000 6 N 2.561234 5.341793 8.682297 3.077806 4.877870 7 N 5.885710 4.489486 6.301441 2.864040 1.349073 8 N 7.045475 4.507182 5.880627 4.817409 2.186399 9 N 9.345099 12.849295 15.737173 9.506384 11.256186 10 C 3.802523 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114334 6.351534 2.387238 3.818186 12 C 3.569932 2.876329 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953122 4.137483 6.363079 2.816670 5.008021 15 C 1.744472 4.162499 7.821067 2.981013 4.309387 16 C 5.225809 1.351358 3.585428 3.726013 3.282509 17 C 6.219883 3.611907 3.610861 2.754474 3.633055 18 C 2.534955 6.261670 9.942963 4.323409 5.697820 19 C 6.537325 2.337022 2.342722 4.862739 4.317557 20 C 7.374198 4.107457 2.352176 4.144209 4.592573 21 C 5.820735 3.389042 5.775543 4.225169 1.341384 22 C 1.715217 6.012939 10.130350 5.046715 5.833815 23 C 7.481093 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643084 11.097080 5.128705 6.702782 25 C 7.009255 5.000041 6.173341 4.079728 2.086802 26 C 4.698244 8.733456 12.402019 6.498172 7.845001 27 C 4.972982 8.059255 11.025344 4.852681 6.795174 28 C 6.073532 10.008664 13.503761 7.428561 8.890136 29 C 6.290370 9.424211 12.245802 6.035270 7.975792 30 C 6.755829 10.317456 13.431756 7.228518 8.947108 31 C 8.189495 11.716399 14.696817 8.467693 10.209124 32 H 2.789255 2.387616 6.069616 3.304503 4.041602 33 H 3.266073 3.868808 7.410723 2.536898 2.078901 34 H 3.218259 2.282880 6.428938 3.350314 2.061191 35 H 4.400730 4.967905 6.900652 2.509856 5.192263 36 H 4.818383 3.950810 5.428169 3.122461 5.134171 37 H 3.891539 4.674723 7.063040 3.837432 5.915724 38 H 5.159537 4.537279 6.319377 0.973350 2.547304 39 H 6.419173 4.489492 4.494617 2.348395 3.908838 40 H 6.954874 2.580167 2.608440 5.832431 4.986911 41 H 8.326441 5.190380 2.590350 4.773606 5.422986 42 H 5.678569 2.971306 5.834078 4.872702 2.128557 43 H 2.451321 6.819967 11.090706 6.078809 6.631669 44 H 7.964982 5.999106 6.591409 4.682886 3.127576 45 H 4.423837 8.706735 12.639709 6.987885 8.074159 46 H 4.905134 7.435434 10.098995 3.924621 6.123437 47 H 6.774302 10.870435 14.500228 8.468466 9.802944 48 H 7.116546 9.901837 12.364750 6.203295 8.291477 6 7 8 9 10 6 N 0.000000 7 N 5.225876 0.000000 8 N 7.050956 2.253730 0.000000 9 N 7.614984 10.962673 13.054585 0.000000 10 C 3.213160 2.969873 4.411989 10.375836 0.000000 11 C 2.488390 4.469016 5.834477 10.047298 1.555552 12 C 3.592382 2.427822 3.601621 10.462406 1.547728 13 C 4.647824 3.293977 4.151082 11.798475 1.531824 14 C 2.992650 5.403296 6.895944 10.063495 2.546876 15 C 1.296412 4.946099 6.476978 8.869557 2.534520 16 C 5.515014 4.082967 4.243965 12.912431 2.561572 17 C 5.450017 3.618413 4.524834 12.160280 2.551367 18 C 1.380677 6.099507 7.854557 6.862604 4.405372 19 C 6.840355 4.972974 4.703160 14.202085 3.854631 20 C 6.787285 4.587314 4.959241 13.510424 3.842506 21 C 6.102757 2.198893 1.322927 12.521107 3.526191 22 C 2.315838 6.493847 7.949705 7.761667 4.760348 23 C 7.360944 5.157714 5.021933 14.446145 4.320736 24 C 2.460718 6.876599 8.793721 5.387720 5.527519 25 C 6.533280 1.321987 1.355548 12.115373 4.072717 26 C 3.739938 8.074352 9.904351 4.831552 6.815870 27 C 2.842283 6.701497 8.799420 4.832192 5.590229 28 C 4.878188 8.967271 10.885903 3.509130 7.921983 29 C 4.226581 7.749209 9.887716 3.508719 6.891360 30 C 5.071181 8.820890 10.877363 2.595980 7.953430 31 C 6.475105 9.980668 12.062909 1.158064 9.283658 32 H 3.328745 4.933561 5.913538 10.941457 2.140781 33 H 3.036756 2.721235 4.204783 9.492226 2.159784 34 H 3.998572 3.302576 3.914425 11.070254 2.200621 35 H 2.752493 5.337578 7.093752 9.273282 2.810084 36 H 4.032739 5.492431 6.787036 11.026167 2.769337 37 H 3.215043 6.409249 7.848692 10.085225 3.494375 38 H 3.798846 2.054861 4.152324 9.743701 1.936767 39 H 5.212546 3.575180 4.906204 11.446194 2.725264 40 H 7.583434 5.776996 5.185590 15.052836 4.715123 41 H 7.523156 5.201525 5.603416 13.908892 4.717988 42 H 6.402570 3.226334 2.155260 13.076988 3.916691 43 H 3.358764 7.324503 8.677467 7.724789 5.770806 44 H 7.266230 2.101917 2.151048 12.364417 4.910837 45 H 4.092569 8.464782 10.136927 5.635981 7.100513 46 H 2.470133 5.936639 8.096371 5.651319 4.807445 47 H 5.842891 9.923969 11.780476 3.489070 8.902917 48 H 4.861855 7.898085 10.099415 3.487736 7.226019 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059517 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839909 4.494282 17 C 3.548894 3.660675 1.395495 3.583535 4.888896 18 C 3.671031 4.426063 5.880670 4.269965 2.216375 19 C 4.441251 4.372683 2.449622 4.853324 5.829663 20 C 4.723400 4.816131 2.436818 4.643011 6.145141 21 C 4.797945 2.527898 3.431194 6.002859 5.394391 22 C 3.914093 4.506856 6.162545 4.777027 2.434703 23 C 5.056937 5.074038 2.788912 5.161396 6.512909 24 C 4.940221 5.573965 7.020009 5.312583 3.585403 25 C 5.598249 3.473945 4.010392 6.516032 6.180356 26 C 6.159377 6.719135 8.317384 6.569566 4.720264 27 C 5.225673 5.826542 7.025381 5.365123 4.128029 28 C 7.354589 7.858934 9.422853 7.643908 5.971500 29 C 6.589078 7.108356 8.299665 6.632217 5.513669 30 C 7.537819 8.027508 9.414129 7.669840 6.301561 31 C 8.921740 9.365542 10.722729 8.981857 7.721682 32 H 1.094982 2.806172 2.643844 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190200 2.642764 34 H 2.721736 1.089870 2.897504 4.203613 3.034237 35 H 2.160695 4.172803 3.509398 1.090494 2.738303 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722320 38 H 3.227618 2.450271 2.685505 3.766776 3.750385 39 H 3.735667 3.917089 2.133652 3.578354 4.908651 40 H 5.159248 5.044453 3.426079 5.644755 6.480122 41 H 5.604434 5.735430 3.423563 5.339638 6.999262 42 H 4.942137 2.860751 3.752304 6.229773 5.529367 43 H 4.948823 5.364553 7.159264 5.825707 3.494256 44 H 6.457684 4.457045 4.797588 7.243220 7.037839 45 H 6.334160 6.888865 8.583801 6.863604 4.839090 46 H 4.581570 5.217817 6.174402 4.623679 3.728505 47 H 8.291674 8.766758 10.410580 8.612633 6.866393 48 H 7.060887 7.545681 8.551013 6.972858 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767557 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402605 4.184863 6.871075 4.129557 4.804633 22 C 6.652763 7.247260 1.368387 8.008429 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911407 7.745873 1.475047 9.258592 9.117027 25 C 4.534740 4.152853 7.385248 5.131157 4.785204 26 C 9.126265 9.106657 2.508024 10.487705 10.473743 27 C 8.100019 7.516490 2.484482 9.396013 8.888724 28 C 10.322348 10.101146 3.778898 11.675168 11.479556 29 C 9.423555 8.688062 3.763899 10.701175 10.047564 30 C 10.454796 9.913670 4.266649 11.771448 11.286285 31 C 11.808807 11.139380 5.704548 13.109991 12.500598 32 H 2.766073 3.847361 4.314957 3.986234 4.812351 33 H 4.123164 4.470966 3.661019 5.449162 5.722546 34 H 2.941938 4.209914 4.682392 4.229709 5.209677 35 H 4.550432 3.773950 4.072067 5.566401 4.932708 36 H 3.379811 2.959410 5.335496 4.154865 3.803475 37 H 4.573616 4.590055 4.289797 5.531354 5.540834 38 H 3.962455 2.850667 4.918419 5.012228 4.164725 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336159 4.693473 7.096398 3.998034 5.204703 43 H 7.568390 8.282364 2.213758 8.915573 9.545274 44 H 5.408971 4.672094 8.125674 5.877821 5.187688 45 H 9.249601 9.498256 2.735426 10.614453 10.840275 46 H 7.331519 6.551546 2.673655 8.582547 7.912740 47 H 11.258271 11.134486 4.655108 12.620054 12.511601 48 H 9.762790 8.771996 4.633949 10.984687 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838797 0.000000 23 C 4.756397 8.826557 0.000000 24 C 7.935968 2.536607 9.768552 0.000000 25 C 2.091640 7.702872 5.217582 8.163995 0.000000 26 C 9.019636 3.022337 11.072348 1.401398 9.329263 27 C 8.102220 3.766834 9.714423 1.400883 7.982251 28 C 10.096233 4.404154 12.175170 2.421992 10.203749 29 C 9.283213 4.948128 10.949264 2.422092 8.983937 30 C 10.214378 5.202875 12.118757 2.791740 10.045987 31 C 11.476849 6.616594 13.395762 4.229656 11.165115 32 H 4.769645 4.230353 4.839223 5.697246 5.924817 33 H 3.245560 3.817822 6.101949 4.694170 3.888760 34 H 2.642640 4.446224 5.187800 5.973804 4.134748 35 H 6.321474 4.870488 5.692973 4.864235 6.511047 36 H 5.984256 5.798386 4.301785 6.375708 6.461944 37 H 6.875031 4.677483 5.930375 5.330659 7.535834 38 H 3.770726 5.622567 5.056353 5.623918 3.250711 39 H 4.679922 7.217280 3.372181 7.354275 4.237061 40 H 4.581951 8.525228 2.163095 9.987341 5.830072 41 H 5.641219 9.388978 2.141594 9.781054 5.299115 42 H 1.081186 6.863231 4.882261 8.275329 3.152559 43 H 7.558664 1.079931 9.797254 2.941661 8.489007 44 H 3.136003 8.552046 5.751022 8.775861 1.080514 45 H 9.163848 2.726648 11.317425 2.162044 9.695360 46 H 7.457098 4.031384 8.803727 2.146765 7.220764 47 H 10.970500 5.067831 13.169756 3.406303 11.140344 48 H 9.612610 5.890393 11.101024 3.406751 9.088429 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152852 8.075671 7.531879 8.391885 33 H 5.793957 4.974049 6.893705 6.218451 7.075091 34 H 7.004463 6.441805 8.237024 7.763151 8.570193 35 H 6.184700 4.663340 7.125243 5.846754 6.979252 36 H 7.651417 6.350105 8.709234 7.585749 8.679473 37 H 6.461354 5.534588 7.555040 6.775372 7.690672 38 H 6.962704 5.268632 7.825761 6.358746 7.562015 39 H 8.745065 6.945769 9.631625 8.025413 9.311104 40 H 11.158246 10.231459 12.394071 11.563458 12.578619 41 H 11.162328 9.422293 12.094414 10.502070 11.793527 42 H 9.289247 8.602867 10.445425 9.838523 10.693833 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947859 8.450132 10.721546 9.342901 10.443872 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400791 3.328657 0.000000 34 H 9.948926 2.561723 1.782501 0.000000 35 H 8.227831 3.061642 4.270746 4.700124 0.000000 36 H 9.964094 2.502125 4.748383 4.521421 1.777446 37 H 9.003271 2.487970 4.909419 4.831386 1.774742 38 H 8.742583 4.038741 2.568720 3.507329 3.451260 39 H 10.468097 4.301949 4.513872 4.670641 3.444758 40 H 13.943657 4.520844 6.127501 4.696106 6.452388 41 H 12.943705 5.786635 6.577092 6.217060 5.484002 42 H 12.002982 4.678385 3.636198 2.534513 6.707323 43 H 6.618760 5.166374 4.632639 5.208062 5.933090 44 H 11.474918 6.864968 4.778420 5.186551 7.124943 45 H 4.587305 6.825602 5.997876 7.008152 6.640111 46 H 4.600529 5.593201 4.470917 5.942171 3.822971 47 H 2.674482 8.950907 7.788116 9.076895 8.139958 48 H 2.673190 8.068385 6.704369 8.303142 6.075087 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964526 4.801581 0.000000 39 H 3.097202 4.633681 2.389005 0.000000 40 H 4.973720 6.199896 5.988070 4.955817 0.000000 41 H 4.461144 6.230691 4.723857 2.501634 4.297755 42 H 6.204794 6.991363 4.582098 5.345885 4.213209 43 H 6.842570 5.654555 6.600927 8.272239 9.366267 44 H 7.148836 8.296944 3.767694 4.597784 6.605411 45 H 7.951041 6.661124 7.482473 9.248830 11.197185 46 H 5.534215 4.945385 4.347672 5.924008 9.469614 47 H 9.689439 8.460537 8.859893 10.691177 13.301838 48 H 7.841339 7.199101 6.451496 8.004088 11.903511 41 42 43 44 45 41 H 0.000000 42 H 6.127474 0.000000 43 H 10.431394 7.514594 0.000000 44 H 5.501809 4.169017 9.341495 0.000000 45 H 11.600508 9.311741 2.266639 10.393262 0.000000 46 H 8.400487 8.025060 4.774356 7.657006 4.295509 47 H 13.147515 11.272907 4.702306 11.668652 2.461119 48 H 10.446423 10.258375 6.322361 9.332932 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5912536379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000829 -0.000003134 -0.000001976 2 9 0.000000516 -0.000002416 -0.000000183 3 9 -0.000000345 0.000001260 0.000000712 4 8 -0.000000379 0.000001440 0.000000616 5 7 -0.000000138 -0.000001136 0.000003260 6 7 0.000000122 -0.000000050 -0.000001621 7 7 -0.000000243 0.000000040 0.000003967 8 7 -0.000000021 -0.000001196 0.000005374 9 7 -0.000000452 0.000002673 -0.000001256 10 6 0.000000022 -0.000000017 0.000000324 11 6 0.000000097 -0.000000577 -0.000001538 12 6 0.000000097 -0.000001326 0.000001476 13 6 -0.000000149 0.000000327 0.000000364 14 6 -0.000000099 0.000001007 -0.000002763 15 6 0.000000333 -0.000001104 -0.000001694 16 6 0.000000241 -0.000000837 0.000000203 17 6 -0.000000394 0.000001911 0.000000778 18 6 0.000000231 -0.000001192 -0.000001738 19 6 0.000000157 -0.000000624 0.000000337 20 6 -0.000000494 0.000002279 0.000000825 21 6 0.000000345 -0.000002104 0.000003930 22 6 0.000000750 -0.000002739 -0.000001831 23 6 -0.000000276 0.000000957 0.000000608 24 6 0.000000221 -0.000000298 -0.000001622 25 6 -0.000000483 0.000000242 0.000005327 26 6 0.000000448 -0.000001142 -0.000002011 27 6 -0.000000233 0.000001367 -0.000001154 28 6 0.000000226 -0.000000353 -0.000001882 29 6 -0.000000366 0.000002124 -0.000001011 30 6 -0.000000238 0.000001244 -0.000001446 31 6 -0.000000399 0.000002181 -0.000001290 32 1 0.000000437 -0.000001421 -0.000001942 33 1 0.000000247 -0.000001444 0.000001599 34 1 0.000000498 -0.000002534 0.000001026 35 1 -0.000000289 0.000002014 -0.000002378 36 1 -0.000000140 0.000001481 -0.000002657 37 1 0.000000113 0.000000673 -0.000004003 38 1 -0.000000435 0.000001531 0.000001860 39 1 -0.000000669 0.000002909 0.000000880 40 1 0.000000329 -0.000001602 0.000000132 41 1 -0.000000828 0.000003478 0.000001042 42 1 0.000000503 -0.000003075 0.000003459 43 1 0.000000939 -0.000003765 -0.000002127 44 1 -0.000000570 0.000001038 0.000006224 45 1 0.000000652 -0.000002387 -0.000002517 46 1 -0.000000375 0.000001949 -0.000000781 47 1 0.000000338 -0.000001005 -0.000002315 48 1 -0.000000677 0.000003356 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000055 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 3.64D-12 DEPred=-1.06D-11 R=-3.44D-01 Trust test=-3.44D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.83555831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981778D-03 Skip linear search -- no minimum in search direction. 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 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84888 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00000 0.00001 0.00001 -1.01975 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05772 D12 3.12696 -0.00000 0.00000 0.00001 0.00001 3.12698 D13 1.96670 0.00000 0.00000 0.00003 0.00003 1.96673 D14 -2.23902 0.00000 0.00000 0.00003 0.00003 -2.23899 D15 -0.16976 0.00000 0.00000 0.00003 0.00003 -0.16973 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00002 -0.00002 -3.01912 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12974 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22383 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00988 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99580 D34 -0.84226 0.00000 0.00000 0.00000 0.00000 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 0.00000 0.00000 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10591 0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25644 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 0.00000 0.00000 0.00001 0.00001 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18417 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.068683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758477 -1.549775 2.613152 2 9 0 -3.555806 -0.925771 1.739883 3 9 0 -6.938355 -0.987087 -1.492553 4 8 0 -0.783358 0.307714 -1.220976 5 7 0 -2.204889 2.004745 0.785055 6 7 0 1.569472 -1.036498 0.238546 7 7 0 -1.995523 2.742854 -0.324612 8 7 0 -3.831044 3.466098 0.764918 9 7 0 8.697611 0.778778 -1.731831 10 6 0 -1.506807 -0.179100 -0.116119 11 6 0 -0.867425 -1.537314 0.291541 12 6 0 -1.388673 0.834272 1.047747 13 6 0 -2.976220 -0.397398 -0.489827 14 6 0 -0.783724 -2.490943 -0.902952 15 6 0 0.499031 -1.348829 0.899824 16 6 0 -3.934697 -0.765128 0.452715 17 6 0 -3.419997 -0.236722 -1.803086 18 6 0 2.669531 -0.932277 1.066360 19 6 0 -5.270006 -0.969424 0.152027 20 6 0 -4.751636 -0.432650 -2.158581 21 6 0 -3.307921 2.438388 1.413215 22 6 0 2.416820 -1.173169 2.389459 23 6 0 -5.651480 -0.795742 -1.169778 24 6 0 3.974363 -0.574134 0.479069 25 6 0 -2.994503 3.608093 -0.292223 26 6 0 5.158470 -0.666103 1.222943 27 6 0 4.034981 -0.132609 -0.849033 28 6 0 6.375832 -0.316994 0.660368 29 6 0 5.247866 0.217510 -1.423040 30 6 0 6.421636 0.126963 -0.666848 31 6 0 7.682355 0.487997 -1.256630 32 1 0 -1.519061 -1.968850 1.058438 33 1 0 -0.344500 1.144791 1.133288 34 1 0 -1.720154 0.407370 1.994158 35 1 0 -0.125935 -2.073300 -1.665885 36 1 0 -1.773972 -2.651232 -1.335304 37 1 0 -0.383420 -3.454984 -0.582206 38 1 0 -1.027239 1.242325 -1.341122 39 1 0 -2.694804 0.040872 -2.558932 40 1 0 -5.980314 -1.250635 0.919222 41 1 0 -5.092961 -0.308939 -3.179132 42 1 0 -3.676100 1.985262 2.323207 43 1 0 3.096199 -1.142915 3.228375 44 1 0 -3.115937 4.364883 -1.053822 45 1 0 5.135625 -1.024040 2.246408 46 1 0 3.118270 -0.065520 -1.422776 47 1 0 7.289903 -0.391374 1.238473 48 1 0 5.291620 0.561358 -2.450342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445787 0.000000 3 F 8.741548 4.679107 0.000000 4 O 4.530791 4.239651 6.295574 0.000000 5 N 4.975750 3.365205 6.045185 2.987445 0.000000 6 N 2.561234 5.341792 8.682296 3.077811 4.877871 7 N 5.885714 4.489480 6.301439 2.864039 1.349073 8 N 7.045471 4.507198 5.880682 4.817422 2.186399 9 N 9.345099 12.849300 15.737184 9.506400 11.256207 10 C 3.802524 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114334 6.351530 2.387238 3.818187 12 C 3.569933 2.876329 6.369415 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826760 14 C 3.953122 4.137485 6.363073 2.816669 5.008023 15 C 1.744472 4.162497 7.821063 2.981015 4.309387 16 C 5.225806 1.351358 3.585428 3.726013 3.282512 17 C 6.219881 3.611906 3.610861 2.754474 3.633062 18 C 2.534955 6.261669 9.942963 4.323416 5.697824 19 C 6.537320 2.337022 2.342722 4.862739 4.317563 20 C 7.374195 4.107457 2.352177 4.144209 4.592582 21 C 5.820729 3.389060 5.775589 4.225181 1.341384 22 C 1.715217 6.012937 10.130347 5.046721 5.833818 23 C 7.481088 3.588159 1.340464 4.991878 4.852123 24 C 3.980968 7.643085 11.097082 5.128715 6.702790 25 C 7.009256 5.000044 6.173365 4.079736 2.086802 26 C 4.698244 8.733456 12.402021 6.498183 7.845013 27 C 4.972983 8.059258 11.025350 4.852692 6.795182 28 C 6.073532 10.008666 13.503765 7.428574 8.890151 29 C 6.290370 9.424215 12.245810 6.035283 7.975804 30 C 6.755828 10.317459 13.431763 7.228532 8.947124 31 C 8.189495 11.716403 14.696826 8.467708 10.209143 32 H 2.789255 2.387616 6.069609 3.304502 4.041604 33 H 3.266075 3.868807 7.410726 2.536899 2.078901 34 H 3.218257 2.282880 6.428941 3.350314 2.061191 35 H 4.400730 4.967906 6.900649 2.509855 5.192264 36 H 4.818383 3.950813 5.428163 3.122459 5.134173 37 H 3.891538 4.674725 7.063032 3.837431 5.915725 38 H 5.159543 4.537278 6.319375 0.973350 2.547307 39 H 6.419172 4.489492 4.494617 2.348394 3.908845 40 H 6.954868 2.580167 2.608440 5.832431 4.986917 41 H 8.326438 5.190380 2.590350 4.773606 5.422995 42 H 5.678559 2.971338 5.834140 4.872716 2.128557 43 H 2.451321 6.819965 11.090704 6.078817 6.631675 44 H 7.964984 5.999108 6.591430 4.682893 3.127575 45 H 4.423836 8.706733 12.639707 6.987896 8.074171 46 H 4.905135 7.435437 10.099002 3.924631 6.123441 47 H 6.774301 10.870437 14.500231 8.468480 9.802961 48 H 7.116546 9.901842 12.364761 6.203308 8.291489 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050958 2.253729 0.000000 9 N 7.614984 10.962708 13.054602 0.000000 10 C 3.213162 2.969869 4.412003 10.375847 0.000000 11 C 2.488391 4.469014 5.834489 10.047299 1.555552 12 C 3.592381 2.427823 3.601622 10.462421 1.547728 13 C 4.647826 3.293971 4.151110 11.798486 1.531824 14 C 2.992650 5.403292 6.895963 10.063489 2.546876 15 C 1.296412 4.946101 6.476981 8.869557 2.534521 16 C 5.515014 4.082961 4.243995 12.912439 2.561572 17 C 5.450019 3.618409 4.524874 12.160294 2.551367 18 C 1.380677 6.099518 7.854556 6.862604 4.405375 19 C 6.840354 4.972970 4.703201 14.202093 3.854631 20 C 6.787286 4.587311 4.959291 13.510437 3.842506 21 C 6.102756 2.198893 1.322927 12.521118 3.526204 22 C 2.315838 6.493857 7.949700 7.761667 4.760351 23 C 7.360943 5.157711 5.021983 14.446156 4.320736 24 C 2.460718 6.876616 8.793723 5.387720 5.527524 25 C 6.533285 1.321987 1.355548 12.115404 4.072724 26 C 3.739938 8.074375 9.904354 4.831552 6.815877 27 C 2.842284 6.701513 8.799425 4.832192 5.590236 28 C 4.878188 8.967298 10.885910 3.509129 7.921991 29 C 4.226582 7.749232 9.887725 3.508719 6.891368 30 C 5.071181 8.820917 10.877373 2.595980 7.953439 31 C 6.475105 9.980700 12.062923 1.158064 9.283668 32 H 3.328745 4.933558 5.913551 10.941456 2.140781 33 H 3.036754 2.721241 4.204777 9.492242 2.159783 34 H 3.998570 3.302576 3.914423 11.070264 2.200621 35 H 2.752493 5.337575 7.093769 9.273277 2.810084 36 H 4.032739 5.492426 6.787062 11.026162 2.769337 37 H 3.215042 6.409245 7.848710 10.085212 3.494375 38 H 3.798854 2.054861 4.152336 9.743728 1.936767 39 H 5.212548 3.575177 4.906241 11.446210 2.725263 40 H 7.583432 5.776991 5.185628 15.052843 4.715123 41 H 7.523156 5.201523 5.603470 13.908907 4.717988 42 H 6.402567 3.226333 2.155260 13.076990 3.916708 43 H 3.358764 7.324517 8.677461 7.724789 5.770810 44 H 7.266236 2.101917 2.151048 12.364456 4.910842 45 H 4.092569 8.464804 10.136928 5.635981 7.100519 46 H 2.470134 5.936649 8.096375 5.651319 4.807451 47 H 5.842891 9.923999 11.780484 3.489069 8.902926 48 H 4.861856 7.898107 10.099426 3.487736 7.226028 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521301 2.530109 0.000000 14 C 1.530760 3.902338 3.059517 0.000000 15 C 1.507560 2.889850 3.861828 2.489957 0.000000 16 C 3.167082 3.065026 1.393660 3.839909 4.494281 17 C 3.548891 3.660677 1.395495 3.583531 4.888895 18 C 3.671031 4.426065 5.880673 4.269964 2.216375 19 C 4.441248 4.372686 2.449622 4.853322 5.829660 20 C 4.723396 4.816134 2.436818 4.643006 6.145138 21 C 4.797956 2.527898 3.431221 6.002875 5.394392 22 C 3.914093 4.506859 6.162547 4.777026 2.434704 23 C 5.056933 5.074041 2.788912 5.161391 6.512906 24 C 4.940222 5.573971 7.020014 5.312582 3.585404 25 C 5.598255 3.473945 4.010404 6.516040 6.180359 26 C 6.159377 6.719144 8.317389 6.569561 4.720264 27 C 5.225675 5.826547 7.025388 5.365124 4.128030 28 C 7.354589 7.858944 9.422859 7.643903 5.971500 29 C 6.589080 7.108364 8.299674 6.632216 5.513670 30 C 7.537820 8.027518 9.414138 7.669836 6.301562 31 C 8.921741 9.365555 10.722739 8.981852 7.721682 32 H 1.094982 2.806173 2.643841 2.158786 2.117140 33 H 2.859314 1.092719 3.455256 4.190198 2.642763 34 H 2.721736 1.089870 2.897505 4.203613 3.034235 35 H 2.160695 4.172802 3.509398 1.090494 2.738303 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697339 4.009985 1.092015 2.722319 38 H 3.227619 2.450273 2.685502 3.766774 3.750389 39 H 3.735664 3.917091 2.133652 3.578350 4.908650 40 H 5.159245 5.044455 3.426079 5.644753 6.480118 41 H 5.604430 5.735433 3.423563 5.339632 6.999260 42 H 4.942152 2.860752 3.752341 6.229796 5.529367 43 H 4.948824 5.364558 7.159266 5.825705 3.494257 44 H 6.457689 4.457045 4.797597 7.243227 7.037843 45 H 6.334159 6.888873 8.583804 6.863597 4.839089 46 H 4.581574 5.217819 6.174410 4.623683 3.728507 47 H 8.291674 8.766770 10.410587 8.612626 6.866392 48 H 7.060890 7.545689 8.551023 6.972858 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767560 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402635 4.184898 6.871071 4.129595 4.804675 22 C 6.652762 7.247262 1.368387 8.008427 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911410 7.745879 1.475047 9.258594 9.117032 25 C 4.534750 4.152873 7.385255 5.131173 4.785228 26 C 9.126267 9.106663 2.508024 10.487706 10.473748 27 C 8.100024 7.516499 2.484482 9.396018 8.888733 28 C 10.322352 10.101154 3.778898 11.675171 11.479564 29 C 9.423561 8.688073 3.763899 10.701182 10.047575 30 C 10.454802 9.913680 4.266649 11.771454 11.286294 31 C 11.808814 11.139393 5.704549 13.109998 12.500610 32 H 2.766070 3.847356 4.314957 3.986229 4.812345 33 H 4.123164 4.470968 3.661021 5.449164 5.722548 34 H 2.941938 4.209915 4.682392 4.229711 5.209679 35 H 4.550433 3.773948 4.072066 5.566400 4.932706 36 H 3.379812 2.959405 5.335496 4.154863 3.803468 37 H 4.573615 4.590050 4.289794 5.531350 5.540828 38 H 3.962453 2.850664 4.918431 5.012225 4.164722 39 H 3.355144 1.083636 6.547202 3.873198 2.148269 40 H 2.153577 3.872235 8.656952 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336204 4.693516 7.096388 3.998090 5.204757 43 H 7.568389 8.282367 2.213758 8.915570 9.545275 44 H 5.408977 4.672110 8.125682 5.877832 5.187708 45 H 9.249601 9.498260 2.735426 10.614451 10.840277 46 H 7.331525 6.551555 2.673655 8.582553 7.912749 47 H 11.258275 11.134494 4.655109 12.620056 12.511608 48 H 9.762798 8.772009 4.633949 10.984696 10.096542 21 22 23 24 25 21 C 0.000000 22 C 6.838790 0.000000 23 C 4.756440 8.826556 0.000000 24 C 7.935967 2.536607 9.768555 0.000000 25 C 2.091641 7.702876 5.217604 8.164007 0.000000 26 C 9.019636 3.022337 11.072350 1.401398 9.329279 27 C 8.102222 3.766834 9.714430 1.400883 7.982264 28 C 10.096236 4.404154 12.175174 2.421992 10.203770 29 C 9.283218 4.948127 10.949273 2.422092 8.983955 30 C 10.214383 5.202875 12.118765 2.791740 10.046009 31 C 11.476858 6.616594 13.395772 4.229655 11.165142 32 H 4.769657 4.230353 4.839217 5.697246 5.924821 33 H 3.245552 3.817826 6.101952 4.694176 3.888760 34 H 2.642638 4.446225 5.187802 5.973806 4.134747 35 H 6.321488 4.870488 5.692971 4.864234 6.511056 36 H 5.984278 5.798385 4.301780 6.375707 6.461955 37 H 6.875045 4.677480 5.930368 5.330654 7.535841 38 H 3.770736 5.622578 5.056351 5.623935 3.250719 39 H 4.679952 7.217283 3.372181 7.354283 4.237081 40 H 4.581987 8.525224 2.163095 9.987341 5.830086 41 H 5.641262 9.388979 2.141594 9.781060 5.299142 42 H 1.081186 6.863217 4.882320 8.275321 3.152559 43 H 7.558656 1.079931 9.797253 2.941660 8.489013 44 H 3.136003 8.552053 5.751041 8.775876 1.080514 45 H 9.163846 2.726648 11.317424 2.162043 9.695375 46 H 7.457099 4.031384 8.803734 2.146765 7.220774 47 H 10.970504 5.067831 13.169760 3.406303 11.140367 48 H 9.612617 5.890393 11.101036 3.406751 9.088449 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805412 6.152854 8.075669 7.531880 8.391885 33 H 5.793967 4.974053 6.893717 6.218459 7.075102 34 H 7.004468 6.441807 8.237031 7.763156 8.570200 35 H 6.184696 4.663341 7.125240 5.846754 6.979250 36 H 7.651413 6.350107 8.709230 7.585749 8.679470 37 H 6.461344 5.534586 7.555029 6.775367 7.690663 38 H 6.962724 5.268649 7.825784 6.358766 7.562038 39 H 8.745073 6.945780 9.631635 8.025426 9.311116 40 H 11.158245 10.231463 12.394073 11.563463 12.578623 41 H 11.162333 9.422303 12.094422 10.502082 11.793538 42 H 9.289238 8.602863 10.445418 9.838521 10.693829 43 H 2.915831 4.304333 4.246504 5.302461 5.276730 44 H 9.947879 8.450148 10.721572 9.342924 10.443899 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400804 3.328657 0.000000 34 H 9.948935 2.561724 1.782501 0.000000 35 H 8.227827 3.061641 4.270743 4.700124 0.000000 36 H 9.964090 2.502125 4.748382 4.521422 1.777446 37 H 9.003260 2.487969 4.909417 4.831385 1.774742 38 H 8.742607 4.038741 2.568725 3.507331 3.451259 39 H 10.468111 4.301944 4.513874 4.670641 3.444756 40 H 13.943662 4.520840 6.127502 4.696108 6.452387 41 H 12.943718 5.786629 6.577095 6.217062 5.483998 42 H 12.002981 4.678403 3.636187 2.534511 6.707342 43 H 6.618760 5.166374 4.632645 5.208064 5.933089 44 H 11.474951 6.864971 4.778421 5.186550 7.124951 45 H 4.587305 6.825598 5.997886 7.008157 6.640106 46 H 4.600529 5.593204 4.470916 5.942171 3.822976 47 H 2.674482 8.950905 7.788131 9.076903 8.139952 48 H 2.673190 8.068387 6.704375 8.303147 6.075088 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964522 4.801580 0.000000 39 H 3.097195 4.633676 2.389001 0.000000 40 H 4.973718 6.199893 5.988068 4.955817 0.000000 41 H 4.461136 6.230683 4.723855 2.501634 4.297755 42 H 6.204826 6.991384 4.582109 5.345921 4.213265 43 H 6.842569 5.654550 6.600940 8.272242 9.366263 44 H 7.148844 8.296951 3.767701 4.597802 6.605422 45 H 7.951035 6.661112 7.482491 9.248835 11.197182 46 H 5.534220 4.945387 4.347685 5.924019 9.469619 47 H 9.689433 8.460524 8.859917 10.691188 13.301838 48 H 7.841341 7.199098 6.451516 8.004103 11.903519 41 42 43 44 45 41 H 0.000000 42 H 6.127527 0.000000 43 H 10.431396 7.514576 0.000000 44 H 5.501834 4.169017 9.341504 0.000000 45 H 11.600511 9.311729 2.266639 10.393281 0.000000 46 H 8.400497 8.025058 4.774356 7.657018 4.295509 47 H 13.147523 11.272900 4.702305 11.668681 2.461120 48 H 10.446438 10.258375 6.322360 9.332957 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5897872077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2081. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2356 2249. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000780 -0.000003211 -0.000002009 2 9 0.000000554 -0.000002426 -0.000000056 3 9 -0.000000307 0.000001314 0.000000723 4 8 -0.000000334 0.000001411 0.000000714 5 7 0.000000269 -0.000001201 0.000003067 6 7 0.000000122 -0.000000335 -0.000001524 7 7 -0.000000183 0.000000583 0.000004099 8 7 -0.000000201 -0.000001371 0.000005228 9 7 -0.000000557 0.000002844 -0.000001200 10 6 -0.000000142 0.000000053 0.000000287 11 6 0.000000264 -0.000000334 -0.000001473 12 6 0.000000266 -0.000001520 0.000001446 13 6 -0.000000004 0.000000380 0.000000378 14 6 -0.000000017 0.000001062 -0.000002699 15 6 0.000000374 -0.000001043 -0.000001709 16 6 0.000000101 -0.000000868 0.000000221 17 6 -0.000000463 0.000001894 0.000000670 18 6 0.000000414 -0.000001112 -0.000001804 19 6 0.000000099 -0.000000601 0.000000293 20 6 -0.000000588 0.000002246 0.000000829 21 6 -0.000000062 -0.000001938 0.000003937 22 6 0.000000660 -0.000002742 -0.000001992 23 6 -0.000000230 0.000000997 0.000000604 24 6 0.000000152 -0.000000319 -0.000001661 25 6 -0.000000226 -0.000000080 0.000005243 26 6 0.000000336 -0.000001127 -0.000002095 27 6 -0.000000196 0.000001270 -0.000001066 28 6 0.000000184 -0.000000338 -0.000002048 29 6 -0.000000335 0.000002103 -0.000000985 30 6 -0.000000133 0.000001320 -0.000001429 31 6 -0.000000439 0.000001950 -0.000001266 32 1 0.000000405 -0.000001440 -0.000001873 33 1 0.000000210 -0.000001436 0.000001579 34 1 0.000000495 -0.000002591 0.000001071 35 1 -0.000000287 0.000001986 -0.000002407 36 1 -0.000000164 0.000001472 -0.000002666 37 1 0.000000107 0.000000652 -0.000004027 38 1 -0.000000424 0.000001553 0.000001930 39 1 -0.000000688 0.000002903 0.000000851 40 1 0.000000325 -0.000001583 0.000000140 41 1 -0.000000802 0.000003496 0.000001073 42 1 0.000000411 -0.000003207 0.000003521 43 1 0.000000919 -0.000003698 -0.000002071 44 1 -0.000000623 0.000001030 0.000006272 45 1 0.000000672 -0.000002359 -0.000002464 46 1 -0.000000371 0.000001944 -0.000000805 47 1 0.000000347 -0.000000955 -0.000002256 48 1 -0.000000694 0.000003374 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000645 RMS 0.000000098 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -1.96D-11 DEPred=-1.07D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.84925441D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84888 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 0.00000 0.00000 0.00002 0.00002 -2.90085 D6 -0.82200 0.00000 0.00000 0.00002 0.00002 -0.82198 D7 1.29999 -0.00000 0.00000 0.00002 0.00002 1.30000 D8 3.02899 -0.00000 0.00000 -0.00004 -0.00004 3.02896 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00004 -0.00004 -1.01979 D11 1.05772 -0.00000 0.00000 -0.00004 -0.00004 1.05768 D12 3.12698 -0.00000 0.00000 -0.00004 -0.00004 3.12694 D13 1.96673 -0.00000 0.00000 -0.00008 -0.00008 1.96664 D14 -2.23899 -0.00000 0.00000 -0.00009 -0.00009 -2.23908 D15 -0.16973 -0.00000 0.00000 -0.00008 -0.00008 -0.16981 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01912 0.00000 0.00000 0.00004 0.00004 -3.01908 D19 0.12974 0.00000 0.00000 0.00004 0.00004 0.12978 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00001 0.00001 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84228 D35 1.20721 -0.00000 0.00000 -0.00001 -0.00001 1.20720 D36 1.16423 0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96543 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25644 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D70 3.14036 -0.00000 0.00000 -0.00001 -0.00001 3.14035 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00001 0.00001 3.14056 D74 0.00773 0.00000 0.00000 0.00001 0.00001 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13408 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00002 -0.00002 -2.95750 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18415 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19218 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.746026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758489 -1.549777 2.613164 2 9 0 -3.555809 -0.925789 1.739883 3 9 0 -6.938347 -0.987039 -1.492566 4 8 0 -0.783343 0.307718 -1.220949 5 7 0 -2.204888 2.004741 0.785071 6 7 0 1.569475 -1.036510 0.238552 7 7 0 -1.995481 2.742873 -0.324574 8 7 0 -3.831096 3.466036 0.764853 9 7 0 8.697597 0.778798 -1.731855 10 6 0 -1.506801 -0.179100 -0.116100 11 6 0 -0.867422 -1.537317 0.291559 12 6 0 -1.388675 0.834268 1.047771 13 6 0 -2.976211 -0.397392 -0.489818 14 6 0 -0.783729 -2.490946 -0.902934 15 6 0 0.499036 -1.348836 0.899836 16 6 0 -3.934695 -0.765129 0.452715 17 6 0 -3.419983 -0.236693 -1.803077 18 6 0 2.669537 -0.932286 1.066361 19 6 0 -5.270004 -0.969412 0.152020 20 6 0 -4.751622 -0.432607 -2.158578 21 6 0 -3.307977 2.438335 1.413167 22 6 0 2.416831 -1.173172 2.389463 23 6 0 -5.651472 -0.795708 -1.169784 24 6 0 3.974366 -0.574143 0.479064 25 6 0 -2.994494 3.608075 -0.292235 26 6 0 5.158475 -0.666088 1.222939 27 6 0 4.034979 -0.132637 -0.849044 28 6 0 6.375833 -0.316975 0.660357 29 6 0 5.247860 0.217488 -1.423058 30 6 0 6.421632 0.126964 -0.666864 31 6 0 7.682346 0.488007 -1.256651 32 1 0 -1.519058 -1.968851 1.058459 33 1 0 -0.344504 1.144788 1.133322 34 1 0 -1.720165 0.407364 1.994178 35 1 0 -0.125945 -2.073304 -1.665871 36 1 0 -1.773980 -2.651233 -1.335280 37 1 0 -0.383425 -3.454987 -0.582191 38 1 0 -1.027208 1.242334 -1.341085 39 1 0 -2.694787 0.040908 -2.558917 40 1 0 -5.980317 -1.250628 0.919208 41 1 0 -5.092943 -0.308878 -3.179129 42 1 0 -3.676196 1.985182 2.323129 43 1 0 3.096212 -1.142915 3.228377 44 1 0 -3.115908 4.364873 -1.053829 45 1 0 5.135635 -1.024008 2.246410 46 1 0 3.118267 -0.065564 -1.422788 47 1 0 7.289904 -0.391335 1.238464 48 1 0 5.291609 0.561322 -2.450364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445802 0.000000 3 F 8.741567 4.679107 0.000000 4 O 4.530779 4.239650 6.295573 0.000000 5 N 4.975754 3.365214 6.045165 2.987440 0.000000 6 N 2.561234 5.341796 8.682296 3.077799 4.877879 7 N 5.885703 4.489508 6.301458 2.864044 1.349074 8 N 7.045490 4.507171 5.880546 4.817384 2.186400 9 N 9.345100 12.849302 15.737160 9.506376 11.256200 10 C 3.802522 2.863678 5.661194 1.407507 2.463452 11 C 2.834360 3.114327 6.351538 2.387237 3.818186 12 C 3.569935 2.876333 6.369406 2.406403 1.450939 13 C 4.990439 2.363622 4.129372 2.416692 2.826752 14 C 3.953123 4.137467 6.363076 2.816674 5.008019 15 C 1.744472 4.162501 7.821072 2.981006 4.309392 16 C 5.225819 1.351358 3.585427 3.726012 3.282511 17 C 6.219888 3.611906 3.610862 2.754474 3.633042 18 C 2.534955 6.261678 9.942965 4.323400 5.697831 19 C 6.537337 2.337023 2.342722 4.862739 4.317554 20 C 7.374206 4.107456 2.352176 4.144209 4.592558 21 C 5.820754 3.389026 5.775471 4.225148 1.341385 22 C 1.715217 6.012951 10.130358 5.046704 5.833823 23 C 7.481105 3.588160 1.340464 4.991878 4.852104 24 C 3.980968 7.643093 11.097077 5.128696 6.702795 25 C 7.009256 5.000050 6.173317 4.079713 2.086802 26 C 4.698245 8.733466 12.402019 6.498160 7.845009 27 C 4.972983 8.059262 11.025335 4.852675 6.795194 28 C 6.073533 10.008673 13.503757 7.428550 8.890145 29 C 6.290370 9.424218 12.245790 6.035264 7.975811 30 C 6.755829 10.317463 13.431747 7.228509 8.947123 31 C 8.189495 11.716407 14.696806 8.467684 10.209139 32 H 2.789256 2.387608 6.069628 3.304503 4.041601 33 H 3.266069 3.868810 7.410718 2.536900 2.078901 34 H 3.218271 2.282883 6.428932 3.350314 2.061191 35 H 4.400732 4.967889 6.900640 2.509858 5.192261 36 H 4.818384 3.950785 5.428165 3.122471 5.134167 37 H 3.891540 4.674708 7.063042 3.837433 5.915722 38 H 5.159523 4.537284 6.319385 0.973350 2.547299 39 H 6.419175 4.489492 4.494617 2.348395 3.908822 40 H 6.954889 2.580168 2.608439 5.832431 4.986911 41 H 8.326449 5.190380 2.590350 4.773606 5.422968 42 H 5.678599 2.971266 5.833974 4.872677 2.128557 43 H 2.451320 6.819981 11.090716 6.078798 6.631678 44 H 7.964978 5.999121 6.591395 4.682873 3.127576 45 H 4.423838 8.706745 12.639713 6.987873 8.074163 46 H 4.905134 7.435440 10.098983 3.924619 6.123461 47 H 6.774302 10.870445 14.500225 8.468454 9.802950 48 H 7.116546 9.901843 12.364734 6.203291 8.291500 6 7 8 9 10 6 N 0.000000 7 N 5.225874 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962662 13.054614 0.000000 10 C 3.213161 2.969881 4.411966 10.375836 0.000000 11 C 2.488390 4.469022 5.834459 10.047298 1.555552 12 C 3.592394 2.427822 3.601620 10.462423 1.547729 13 C 4.647823 3.293994 4.151036 11.798470 1.531824 14 C 2.992648 5.403305 6.895911 10.063493 2.546875 15 C 1.296411 4.946097 6.476979 8.869557 2.534520 16 C 5.515015 4.082990 4.243928 12.912431 2.561571 17 C 5.450014 3.618424 4.524763 12.160265 2.551367 18 C 1.380677 6.099500 7.854577 6.862604 4.405372 19 C 6.840355 4.972997 4.703107 14.202081 3.854631 20 C 6.787282 4.587326 4.959157 13.510407 3.842506 21 C 6.102770 2.198893 1.322927 12.521143 3.526167 22 C 2.315838 6.493835 7.949729 7.761668 4.760347 23 C 7.360942 5.157732 5.021857 14.446134 4.320736 24 C 2.460718 6.876591 8.793746 5.387720 5.527520 25 C 6.533278 1.321987 1.355549 12.115376 4.072708 26 C 3.739940 8.074336 9.904377 4.831552 6.815870 27 C 2.842282 6.701498 8.799446 4.832192 5.590232 28 C 4.878189 8.967255 10.885931 3.509129 7.921982 29 C 4.226580 7.749209 9.887743 3.508719 6.891362 30 C 5.071181 8.820880 10.877391 2.595980 7.953431 31 C 6.475105 9.980658 12.062939 1.158064 9.283659 32 H 3.328744 4.933568 5.913520 10.941457 2.140782 33 H 3.036772 2.721224 4.204793 9.492248 2.159784 34 H 3.998590 3.302576 3.914427 11.070278 2.200621 35 H 2.752493 5.337584 7.093719 9.273281 2.810082 36 H 4.032737 5.492447 6.786993 11.026165 2.769338 37 H 3.215038 6.409256 7.848664 10.085218 3.494375 38 H 3.798835 2.054863 4.152302 9.743685 1.936769 39 H 5.212542 3.575182 4.906133 11.446175 2.725265 40 H 7.583435 5.777019 5.185546 15.052836 4.715122 41 H 7.523152 5.201532 5.603323 13.908870 4.717988 42 H 6.402589 3.226334 2.155260 13.077042 3.916660 43 H 3.358764 7.324489 8.677498 7.724791 5.770805 44 H 7.266224 2.101917 2.151048 12.364407 4.910830 45 H 4.092572 8.464760 10.136950 5.635981 7.100512 46 H 2.470130 5.936649 8.096395 5.651319 4.807450 47 H 5.842892 9.923947 11.780504 3.489069 8.902916 48 H 4.861854 7.898091 10.099442 3.487736 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902340 3.059512 0.000000 15 C 1.507559 2.889858 3.861830 2.489956 0.000000 16 C 3.167081 3.065026 1.393661 3.839897 4.494285 17 C 3.548899 3.660670 1.395495 3.583539 4.888897 18 C 3.671030 4.426076 5.880670 4.269964 2.216375 19 C 4.441251 4.372682 2.449622 4.853314 5.829667 20 C 4.723406 4.816125 2.436818 4.643014 6.145143 21 C 4.797928 2.527897 3.431147 6.002829 5.394397 22 C 3.914093 4.506864 6.162548 4.777027 2.434703 23 C 5.056940 5.074033 2.788912 5.161392 6.512913 24 C 4.940221 5.573981 7.020007 5.312581 3.585403 25 C 5.598242 3.473943 4.010379 6.516018 6.180352 26 C 6.159378 6.719146 8.317382 6.569568 4.720265 27 C 5.225671 5.826563 7.025377 5.365116 4.128028 28 C 7.354590 7.858946 9.422850 7.643909 5.971501 29 C 6.589077 7.108376 8.299661 6.632210 5.513668 30 C 7.537819 8.027524 9.414125 7.669837 6.301561 31 C 8.921740 9.365558 10.722724 8.981854 7.721682 32 H 1.094982 2.806169 2.643850 2.158786 2.117140 33 H 2.859317 1.092719 3.455255 4.190205 2.642770 34 H 2.721739 1.089870 2.897503 4.203614 3.034250 35 H 2.160695 4.172806 3.509387 1.090494 2.738304 36 H 2.170084 4.239825 2.690719 1.092343 3.443630 37 H 2.162210 4.697341 4.009983 1.092015 2.722318 38 H 3.227617 2.450267 2.685511 3.766781 3.750375 39 H 3.735675 3.917084 2.133653 3.578366 4.908652 40 H 5.159247 5.044452 3.426079 5.644743 6.480126 41 H 5.604442 5.735423 3.423563 5.339646 6.999265 42 H 4.942113 2.860751 3.752241 6.229733 5.529376 43 H 4.948823 5.364560 7.159267 5.825707 3.494256 44 H 6.457678 4.457043 4.797582 7.243209 7.037834 45 H 6.334163 6.888870 8.583801 6.863609 4.839093 46 H 4.581567 5.217842 6.174399 4.623666 3.728503 47 H 8.291675 8.766767 10.410577 8.612636 6.866394 48 H 7.060885 7.545704 8.551007 6.972848 6.151528 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634786 6.767554 0.000000 19 C 1.383907 2.789598 7.992103 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402562 4.184800 6.871101 4.129501 4.804559 22 C 6.652771 7.247260 1.368388 8.008439 8.521727 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911411 7.745866 1.475047 9.258595 9.117020 25 C 4.534738 4.152822 7.385250 5.131149 4.785170 26 C 9.126269 9.106651 2.508025 10.487709 10.473738 27 C 8.100020 7.516480 2.484482 9.396011 8.888713 28 C 10.322351 10.101137 3.778898 11.675170 11.479548 29 C 9.423554 8.688050 3.763899 10.701171 10.047550 30 C 10.454797 9.913658 4.266649 11.771446 11.286272 31 C 11.808807 11.139367 5.704549 13.109989 12.500583 32 H 2.766075 3.847372 4.314957 3.986239 4.812364 33 H 4.123164 4.470962 3.661033 5.449160 5.722541 34 H 2.941937 4.209909 4.682413 4.229706 5.209671 35 H 4.550418 3.773944 4.072068 5.566386 4.932701 36 H 3.379793 2.959420 5.335495 4.154849 3.803482 37 H 4.573607 4.590062 4.289793 5.531348 5.540842 38 H 3.962462 2.850673 4.918404 5.012235 4.164731 39 H 3.355144 1.083635 6.547192 3.873198 2.148269 40 H 2.153577 3.872235 8.656961 1.082684 3.413447 41 H 3.839270 2.167378 8.869551 3.400619 1.083205 42 H 3.336088 4.693394 7.096437 3.997944 5.204608 43 H 7.568400 8.282365 2.213758 8.915584 9.545278 44 H 5.408975 4.672071 8.125668 5.877823 5.187663 45 H 9.249607 9.498252 2.735427 10.614460 10.840273 46 H 7.331518 6.551535 2.673655 8.582543 7.912727 47 H 11.258275 11.134477 4.655109 12.620056 12.511593 48 H 9.762788 8.771981 4.633949 10.984681 10.096511 21 22 23 24 25 21 C 0.000000 22 C 6.838827 0.000000 23 C 4.756326 8.826564 0.000000 24 C 7.936000 2.536608 9.768550 0.000000 25 C 2.091640 7.702874 5.217560 8.163998 0.000000 26 C 9.019669 3.022338 11.072347 1.401398 9.329262 27 C 8.102252 3.766835 9.714416 1.400883 7.982259 28 C 10.096267 4.404155 12.175166 2.421992 10.203748 29 C 9.283247 4.948129 10.949254 2.422093 8.983944 30 C 10.214413 5.202876 12.118749 2.791739 10.045990 31 C 11.476886 6.616595 13.395753 4.229656 11.165118 32 H 4.769626 4.230354 4.839234 5.697247 5.924811 33 H 3.245574 3.817826 6.101945 4.694189 3.888759 34 H 2.642643 4.446243 5.187795 5.973827 4.134749 35 H 6.321446 4.870490 5.692961 4.864235 6.511031 36 H 5.984214 5.798385 4.301780 6.375707 6.461931 37 H 6.875006 4.677482 5.930376 5.330654 7.535822 38 H 3.770706 5.622549 5.056360 5.623902 3.250697 39 H 4.679862 7.217277 3.372181 7.354265 4.237022 40 H 4.581904 8.525241 2.163095 9.987346 5.830071 41 H 5.641141 9.388979 2.141594 9.781045 5.299072 42 H 1.081186 6.863277 4.882162 8.275375 3.152559 43 H 7.558701 1.079931 9.797263 2.941662 8.489012 44 H 3.136003 8.552041 5.751011 8.775855 1.080514 45 H 9.163879 2.726648 11.317428 2.162044 9.695355 46 H 7.457127 4.031385 8.803717 2.146765 7.220777 47 H 10.970535 5.067832 13.169753 3.406303 11.140340 48 H 9.612644 5.890395 11.101011 3.406752 9.088440 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805416 6.152851 8.075672 7.531878 8.391885 33 H 5.793969 4.974078 6.893719 6.218480 7.075113 34 H 7.004484 6.441831 8.237045 7.763177 8.570217 35 H 6.184704 4.663334 7.125246 5.846748 6.979251 36 H 7.651419 6.350099 8.709235 7.585744 8.679471 37 H 6.461354 5.534575 7.555038 6.775360 7.690665 38 H 6.962683 5.268622 7.825741 6.358735 7.561999 39 H 8.745055 6.945756 9.631612 8.025397 9.311088 40 H 11.158253 10.231460 12.394077 11.563457 12.578621 41 H 11.162319 9.422278 12.094401 10.502051 11.793510 42 H 9.289298 8.602910 10.445479 9.838569 10.693884 43 H 2.915831 4.304336 4.246506 5.302464 5.276733 44 H 9.947847 8.450131 10.721534 9.342899 10.443863 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400813 3.328653 0.000000 34 H 9.948950 2.561720 1.782501 0.000000 35 H 8.227830 3.061642 4.270757 4.700128 0.000000 36 H 9.964092 2.502123 4.748387 4.521417 1.777446 37 H 9.003264 2.487971 4.909423 4.831388 1.774742 38 H 8.742567 4.038742 2.568713 3.507326 3.451263 39 H 10.468079 4.301962 4.513868 4.670636 3.444760 40 H 13.943658 4.520848 6.127500 4.696104 6.452372 41 H 12.943685 5.786650 6.577086 6.217053 5.483997 42 H 12.003035 4.678355 3.636218 2.534517 6.707288 43 H 6.618762 5.166375 4.632641 5.208080 5.933092 44 H 11.474909 6.864965 4.778416 5.186552 7.124928 45 H 4.587305 6.825605 5.997879 7.008169 6.640119 46 H 4.600529 5.593198 4.470953 5.942199 3.822959 47 H 2.674482 8.950909 7.788126 9.076914 8.139963 48 H 2.673191 8.068383 6.704402 8.303170 6.075078 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964539 4.801584 0.000000 39 H 3.097224 4.633694 2.389008 0.000000 40 H 4.973699 6.199888 5.988078 4.955817 0.000000 41 H 4.461158 6.230703 4.723862 2.501633 4.297755 42 H 6.204735 6.991328 4.582076 5.345815 4.213126 43 H 6.842570 5.654554 6.600908 8.272235 9.366282 44 H 7.148828 8.296935 3.767683 4.597750 6.605419 45 H 7.951047 6.661130 7.482449 9.248822 11.197196 46 H 5.534205 4.945365 4.347669 5.923995 9.469611 47 H 9.689443 8.460539 8.859870 10.691164 13.301845 48 H 7.841331 7.199085 6.451490 8.004070 11.903508 41 42 43 44 45 41 H 0.000000 42 H 6.127375 0.000000 43 H 10.431396 7.514651 0.000000 44 H 5.501774 4.169017 9.341491 0.000000 45 H 11.600504 9.311792 2.266637 10.393247 0.000000 46 H 8.400471 8.025097 4.774359 7.657012 4.295509 47 H 13.147503 11.272963 4.702306 11.668636 2.461119 48 H 10.446401 10.258419 6.322364 9.332934 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894096 0.0617290 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5922907789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2433 728. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000003017 -0.000001995 2 9 0.000000430 -0.000002409 -0.000000129 3 9 -0.000000315 0.000001259 0.000000706 4 8 -0.000000307 0.000001397 0.000000632 5 7 -0.000000291 -0.000000999 0.000003002 6 7 0.000000408 -0.000000102 -0.000001502 7 7 -0.000000319 -0.000000111 0.000003662 8 7 0.000000085 -0.000001186 0.000005291 9 7 -0.000000300 0.000002733 -0.000001329 10 6 0.000000308 -0.000000151 0.000000338 11 6 0.000000056 -0.000000531 -0.000001599 12 6 0.000000267 -0.000001220 0.000001572 13 6 -0.000000277 0.000000330 0.000000337 14 6 -0.000000121 0.000000866 -0.000002831 15 6 0.000000156 -0.000001121 -0.000001592 16 6 0.000000274 -0.000000965 0.000000340 17 6 -0.000000568 0.000002005 0.000000640 18 6 0.000000312 -0.000001021 -0.000001689 19 6 0.000000040 -0.000000584 0.000000232 20 6 -0.000000492 0.000002259 0.000000859 21 6 0.000000467 -0.000002077 0.000004174 22 6 0.000000926 -0.000002803 -0.000002044 23 6 -0.000000215 0.000000988 0.000000574 24 6 0.000000078 -0.000000324 -0.000001596 25 6 -0.000000437 0.000000315 0.000005610 26 6 0.000000342 -0.000001116 -0.000002054 27 6 -0.000000259 0.000001337 -0.000001133 28 6 0.000000218 -0.000000288 -0.000001886 29 6 -0.000000336 0.000002072 -0.000000884 30 6 -0.000000006 0.000001317 -0.000001587 31 6 -0.000000753 0.000002074 -0.000001134 32 1 0.000000447 -0.000001383 -0.000001960 33 1 0.000000177 -0.000001405 0.000001643 34 1 0.000000445 -0.000002644 0.000001042 35 1 -0.000000260 0.000002056 -0.000002391 36 1 -0.000000136 0.000001471 -0.000002662 37 1 0.000000117 0.000000693 -0.000004006 38 1 -0.000000482 0.000001571 0.000001860 39 1 -0.000000610 0.000002875 0.000000904 40 1 0.000000368 -0.000001606 0.000000175 41 1 -0.000000820 0.000003454 0.000001077 42 1 0.000000415 -0.000003101 0.000003479 43 1 0.000000974 -0.000003765 -0.000002171 44 1 -0.000000567 0.000001004 0.000006222 45 1 0.000000644 -0.000002424 -0.000002518 46 1 -0.000000349 0.000001945 -0.000000769 47 1 0.000000348 -0.000001025 -0.000002314 48 1 -0.000000695 0.000003360 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000646 RMS 0.000000093 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 2.00D-11 DEPred=-6.75D-11 R=-2.97D-01 Trust test=-2.97D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.44012484D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52248 0.47752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92740 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90085 0.00000 -0.00001 0.00000 -0.00001 -2.90086 D6 -0.82198 -0.00000 -0.00001 0.00000 -0.00001 -0.82199 D7 1.30000 0.00000 -0.00001 0.00000 -0.00001 1.30000 D8 3.02896 0.00000 0.00002 0.00000 0.00002 3.02898 D9 0.01396 0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01979 0.00000 0.00002 -0.00000 0.00002 -1.01977 D11 1.05768 0.00000 0.00002 -0.00000 0.00002 1.05769 D12 3.12694 0.00000 0.00002 -0.00000 0.00002 3.12696 D13 1.96664 0.00000 0.00004 -0.00000 0.00004 1.96668 D14 -2.23908 0.00000 0.00004 0.00000 0.00004 -2.23903 D15 -0.16981 0.00000 0.00004 0.00000 0.00004 -0.16977 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01908 -0.00000 -0.00002 -0.00000 -0.00002 -3.01910 D19 0.12978 -0.00000 -0.00002 -0.00000 -0.00002 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00001 -0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00001 -0.00000 0.00000 1.22382 D32 -3.00989 0.00000 0.00001 -0.00000 0.00000 -3.00989 D33 -2.99581 0.00000 0.00001 -0.00000 0.00000 -2.99581 D34 -0.84228 0.00000 0.00001 -0.00000 0.00000 -0.84227 D35 1.20720 0.00000 0.00001 -0.00000 0.00000 1.20721 D36 1.16422 -0.00000 0.00001 -0.00000 0.00000 1.16422 D37 -2.96543 0.00000 0.00001 -0.00000 0.00000 -2.96542 D38 -0.91595 -0.00000 0.00001 -0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00001 -0.00000 0.00001 0.09974 D50 1.18182 -0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00001 -0.00000 0.00001 -1.95864 D52 -0.93701 -0.00000 0.00000 -0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00001 -0.00000 0.00001 2.20572 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99528 -0.00000 0.00000 -0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00754 0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 D71 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13408 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00001 0.00000 0.00001 -2.95749 D90 0.18415 0.00000 0.00001 0.00000 0.00001 0.18416 D91 0.19218 0.00000 0.00001 0.00000 0.00001 0.19219 D92 -2.94935 -0.00000 0.00000 0.00000 0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 -0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.194996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758484 -1.549770 2.613160 2 9 0 -3.555810 -0.925784 1.739882 3 9 0 -6.938350 -0.987061 -1.492565 4 8 0 -0.783349 0.307716 -1.220960 5 7 0 -2.204890 2.004743 0.785065 6 7 0 1.569474 -1.036505 0.238550 7 7 0 -1.995500 2.742865 -0.324589 8 7 0 -3.831072 3.466066 0.764884 9 7 0 8.697603 0.778788 -1.731847 10 6 0 -1.506804 -0.179100 -0.116107 11 6 0 -0.867423 -1.537316 0.291552 12 6 0 -1.388676 0.834269 1.047762 13 6 0 -2.976215 -0.397396 -0.489823 14 6 0 -0.783726 -2.490945 -0.902941 15 6 0 0.499034 -1.348832 0.899832 16 6 0 -3.934697 -0.765131 0.452713 17 6 0 -3.419988 -0.236706 -1.803082 18 6 0 2.669535 -0.932281 1.066361 19 6 0 -5.270005 -0.969419 0.152020 20 6 0 -4.751626 -0.432626 -2.158582 21 6 0 -3.307953 2.438359 1.413190 22 6 0 2.416826 -1.173166 2.389462 23 6 0 -5.651475 -0.795724 -1.169785 24 6 0 3.974365 -0.574139 0.479066 25 6 0 -2.994497 3.608085 -0.292226 26 6 0 5.158473 -0.666095 1.222940 27 6 0 4.034980 -0.132625 -0.849040 28 6 0 6.375833 -0.316985 0.660360 29 6 0 5.247863 0.217497 -1.423051 30 6 0 6.421634 0.126962 -0.666859 31 6 0 7.682350 0.488001 -1.256644 32 1 0 -1.519059 -1.968850 1.058451 33 1 0 -0.344505 1.144789 1.133310 34 1 0 -1.720164 0.407365 1.994169 35 1 0 -0.125941 -2.073302 -1.665876 36 1 0 -1.773976 -2.651235 -1.335288 37 1 0 -0.383420 -3.454986 -0.582196 38 1 0 -1.027222 1.242330 -1.341099 39 1 0 -2.694792 0.040892 -2.558923 40 1 0 -5.980317 -1.250633 0.919210 41 1 0 -5.092949 -0.308905 -3.179133 42 1 0 -3.676156 1.985217 2.323164 43 1 0 3.096207 -1.142909 3.228376 44 1 0 -3.115919 4.364881 -1.053822 45 1 0 5.135631 -1.024023 2.246408 46 1 0 3.118267 -0.065544 -1.422783 47 1 0 7.289904 -0.391355 1.238465 48 1 0 5.291613 0.561337 -2.450355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741560 4.679107 0.000000 4 O 4.530781 4.239651 6.295574 0.000000 5 N 4.975749 3.365211 6.045174 2.987442 0.000000 6 N 2.561234 5.341797 8.682296 3.077804 4.877877 7 N 5.885704 4.489497 6.301450 2.864042 1.349073 8 N 7.045478 4.507187 5.880611 4.817402 2.186399 9 N 9.345099 12.849303 15.737169 9.506385 11.256205 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114331 6.351535 2.387237 3.818187 12 C 3.569931 2.876332 6.369410 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826756 14 C 3.953124 4.137474 6.363075 2.816672 5.008021 15 C 1.744472 4.162501 7.821069 2.981009 4.309389 16 C 5.225814 1.351358 3.585428 3.726013 3.282512 17 C 6.219884 3.611907 3.610861 2.754474 3.633051 18 C 2.534955 6.261676 9.942965 4.323406 5.697829 19 C 6.537331 2.337022 2.342722 4.862739 4.317559 20 C 7.374201 4.107457 2.352176 4.144209 4.592569 21 C 5.820739 3.389044 5.775525 4.225163 1.341384 22 C 1.715217 6.012947 10.130354 5.046710 5.833820 23 C 7.481098 3.588159 1.340464 4.991878 4.852112 24 C 3.980968 7.643092 11.097079 5.128704 6.702795 25 C 7.009251 5.000051 6.173342 4.079725 2.086802 26 C 4.698244 8.733464 12.402020 6.498169 7.845013 27 C 4.972982 8.059262 11.025341 4.852681 6.795190 28 C 6.073533 10.008673 13.503760 7.428560 8.890150 29 C 6.290370 9.424218 12.245798 6.035271 7.975810 30 C 6.755829 10.317464 13.431753 7.228519 8.947125 31 C 8.189495 11.716407 14.696813 8.467694 10.209143 32 H 2.789256 2.387612 6.069622 3.304503 4.041602 33 H 3.266066 3.868809 7.410722 2.536900 2.078901 34 H 3.218264 2.282881 6.428935 3.350314 2.061191 35 H 4.400733 4.967896 6.900642 2.509857 5.192262 36 H 4.818384 3.950796 5.428164 3.122468 5.134171 37 H 3.891541 4.674716 7.063039 3.837433 5.915724 38 H 5.159529 4.537282 6.319380 0.973350 2.547302 39 H 6.419172 4.489492 4.494617 2.348395 3.908832 40 H 6.954882 2.580167 2.608440 5.832431 4.986914 41 H 8.326444 5.190380 2.590350 4.773606 5.422980 42 H 5.678579 2.971301 5.834049 4.872695 2.128557 43 H 2.451321 6.819977 11.090712 6.078804 6.631675 44 H 7.964976 5.999118 6.591415 4.682883 3.127576 45 H 4.423837 8.706743 12.639711 6.987882 8.074169 46 H 4.905134 7.435440 10.098990 3.924623 6.123453 47 H 6.774302 10.870444 14.500228 8.468465 9.802957 48 H 7.116546 9.901844 12.364744 6.203298 8.291497 6 7 8 9 10 6 N 0.000000 7 N 5.225878 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962683 13.054610 0.000000 10 C 3.213162 2.969877 4.411984 10.375841 0.000000 11 C 2.488390 4.469019 5.834474 10.047298 1.555552 12 C 3.592391 2.427822 3.601621 10.462424 1.547728 13 C 4.647825 3.293985 4.151073 11.798477 1.531824 14 C 2.992648 5.403300 6.895937 10.063490 2.546876 15 C 1.296411 4.946098 6.476980 8.869556 2.534520 16 C 5.515016 4.082978 4.243962 12.912435 2.561572 17 C 5.450016 3.618418 4.524816 12.160276 2.551367 18 C 1.380677 6.099507 7.854568 6.862604 4.405374 19 C 6.840355 4.972986 4.703153 14.202086 3.854631 20 C 6.787284 4.587320 4.959221 13.510418 3.842506 21 C 6.102766 2.198893 1.322927 12.521134 3.526185 22 C 2.315838 6.493843 7.949715 7.761667 4.760348 23 C 7.360943 5.157724 5.021918 14.446142 4.320736 24 C 2.460718 6.876603 8.793736 5.387720 5.527522 25 C 6.533282 1.321987 1.355548 12.115388 4.072717 26 C 3.739939 8.074354 9.904368 4.831552 6.815873 27 C 2.842283 6.701505 8.799437 4.832192 5.590234 28 C 4.878188 8.967275 10.885922 3.509129 7.921987 29 C 4.226581 7.749220 9.887736 3.508719 6.891365 30 C 5.071181 8.820898 10.877384 2.595980 7.953435 31 C 6.475105 9.980677 12.062933 1.158064 9.283663 32 H 3.328744 4.933564 5.913535 10.941456 2.140781 33 H 3.036767 2.721232 4.204785 9.492249 2.159784 34 H 3.998584 3.302576 3.914425 11.070276 2.200621 35 H 2.752493 5.337580 7.093743 9.273278 2.810083 36 H 4.032738 5.492440 6.787027 11.026163 2.769338 37 H 3.215037 6.409252 7.848687 10.085213 3.494375 38 H 3.798843 2.054863 4.152318 9.743704 1.936768 39 H 5.212543 3.575181 4.906185 11.446188 2.725264 40 H 7.583435 5.777008 5.185587 15.052839 4.715123 41 H 7.523153 5.201529 5.603393 13.908883 4.717988 42 H 6.402582 3.226334 2.155260 13.077022 3.916683 43 H 3.358764 7.324498 8.677479 7.724790 5.770806 44 H 7.266230 2.101917 2.151048 12.364427 4.910837 45 H 4.092570 8.464780 10.136941 5.635981 7.100515 46 H 2.470132 5.936650 8.096387 5.651318 4.807450 47 H 5.842891 9.923971 11.780496 3.489070 8.902921 48 H 4.861855 7.898099 10.099436 3.487736 7.226025 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889855 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839902 4.494284 17 C 3.548896 3.660673 1.395495 3.583535 4.888896 18 C 3.671031 4.426072 5.880672 4.269964 2.216375 19 C 4.441250 4.372683 2.449622 4.853317 5.829665 20 C 4.723402 4.816129 2.436818 4.643010 6.145141 21 C 4.797942 2.527898 3.431182 6.002851 5.394395 22 C 3.914093 4.506861 6.162547 4.777027 2.434704 23 C 5.056937 5.074036 2.788912 5.161392 6.512911 24 C 4.940221 5.573979 7.020010 5.312581 3.585404 25 C 5.598249 3.473944 4.010394 6.516031 6.180355 26 C 6.159378 6.719147 8.317385 6.569564 4.720265 27 C 5.225673 5.826558 7.025382 5.365119 4.128029 28 C 7.354589 7.858948 9.422854 7.643906 5.971500 29 C 6.589078 7.108373 8.299666 6.632212 5.513669 30 C 7.537819 8.027524 9.414130 7.669836 6.301561 31 C 8.921740 9.365559 10.722730 8.981852 7.721682 32 H 1.094982 2.806170 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642766 34 H 2.721738 1.089870 2.897503 4.203613 3.034244 35 H 2.160695 4.172805 3.509390 1.090494 2.738304 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450270 2.685507 3.766779 3.750380 39 H 3.735670 3.917087 2.133652 3.578359 4.908650 40 H 5.159246 5.044453 3.426079 5.644747 6.480124 41 H 5.604437 5.735427 3.423563 5.339640 6.999263 42 H 4.942132 2.860751 3.752287 6.229762 5.529373 43 H 4.948824 5.364558 7.159267 5.825707 3.494256 44 H 6.457684 4.457044 4.797592 7.243220 7.037837 45 H 6.334161 6.888874 8.583803 6.863603 4.839091 46 H 4.581570 5.217834 6.174403 4.623674 3.728505 47 H 8.291674 8.766771 10.410582 8.612631 6.866393 48 H 7.060887 7.545699 8.551014 6.972852 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767556 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402598 4.184845 6.871089 4.129546 4.804613 22 C 6.652768 7.247260 1.368387 8.008435 8.521726 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911411 7.745871 1.475047 9.258595 9.117024 25 C 4.534747 4.152848 7.385252 5.131163 4.785200 26 C 9.126269 9.106656 2.508024 10.487709 10.473742 27 C 8.100022 7.516487 2.484482 9.396014 8.888720 28 C 10.322353 10.101143 3.778898 11.675171 11.479554 29 C 9.423558 8.688059 3.763899 10.701176 10.047559 30 C 10.454800 9.913666 4.266649 11.771450 11.286280 31 C 11.808811 11.139376 5.704548 13.109993 12.500593 32 H 2.766074 3.847366 4.314957 3.986236 4.812357 33 H 4.123164 4.470965 3.661029 5.449162 5.722544 34 H 2.941936 4.209911 4.682407 4.229707 5.209673 35 H 4.550423 3.773944 4.072068 5.566390 4.932701 36 H 3.379800 2.959415 5.335495 4.154854 3.803477 37 H 4.573611 4.590058 4.289792 5.531350 5.540837 38 H 3.962458 2.850668 4.918415 5.012231 4.164727 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656959 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336142 4.693450 7.096417 3.998011 5.204676 43 H 7.568396 8.282365 2.213758 8.915580 9.545276 44 H 5.408980 4.672093 8.125673 5.877831 5.187688 45 H 9.249606 9.498255 2.735427 10.614458 10.840274 46 H 7.331521 6.551542 2.673655 8.582547 7.912735 47 H 11.258276 11.134483 4.655109 12.620057 12.511598 48 H 9.762792 8.771991 4.633949 10.984687 10.096522 21 22 23 24 25 21 C 0.000000 22 C 6.838809 0.000000 23 C 4.756380 8.826561 0.000000 24 C 7.935987 2.536607 9.768552 0.000000 25 C 2.091640 7.702872 5.217583 8.164002 0.000000 26 C 9.019656 3.022338 11.072349 1.401398 9.329270 27 C 8.102240 3.766835 9.714421 1.400883 7.982261 28 C 10.096255 4.404154 12.175169 2.421992 10.203758 29 C 9.283236 4.948128 10.949261 2.422092 8.983949 30 C 10.214402 5.202876 12.118756 2.791739 10.045999 31 C 11.476875 6.616594 13.395760 4.229655 11.165128 32 H 4.769641 4.230354 4.839228 5.697246 5.924817 33 H 3.245563 3.817824 6.101948 4.694186 3.888759 34 H 2.642640 4.446237 5.187797 5.973822 4.134748 35 H 6.321466 4.870491 5.692964 4.864234 6.511043 36 H 5.984245 5.798386 4.301780 6.375707 6.461946 37 H 6.875025 4.677481 5.930374 5.330652 7.535833 38 H 3.770720 5.622560 5.056356 5.623916 3.250708 39 H 4.679904 7.217278 3.372181 7.354271 4.237052 40 H 4.581943 8.525236 2.163095 9.987345 5.830081 41 H 5.641197 9.388979 2.141594 9.781050 5.299107 42 H 1.081186 6.863251 4.882234 8.275353 3.152559 43 H 7.558680 1.079931 9.797260 2.941661 8.489008 44 H 3.136003 8.552043 5.751029 8.775864 1.080514 45 H 9.163867 2.726648 11.317427 2.162044 9.695364 46 H 7.457116 4.031384 8.803724 2.146765 7.220776 47 H 10.970523 5.067832 13.169756 3.406303 11.140352 48 H 9.612634 5.890393 11.101020 3.406751 9.088444 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805414 6.152852 8.075670 7.531879 8.391884 33 H 5.793971 4.974071 6.893722 6.218474 7.075112 34 H 7.004481 6.441824 8.237044 7.763172 8.570213 35 H 6.184701 4.663337 7.125243 5.846751 6.979250 36 H 7.651416 6.350103 8.709232 7.585746 8.679470 37 H 6.461347 5.534577 7.555031 6.775361 7.690662 38 H 6.962701 5.268634 7.825760 6.358748 7.562016 39 H 8.745061 6.945764 9.631620 8.025408 9.311098 40 H 11.158251 10.231462 12.394077 11.563460 12.578623 41 H 11.162324 9.422287 12.094409 10.502062 11.793520 42 H 9.289275 8.602892 10.445455 9.838550 10.693863 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947860 8.450138 10.721550 9.342910 10.443878 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400812 3.328653 0.000000 34 H 9.948947 2.561720 1.782501 0.000000 35 H 8.227828 3.061641 4.270752 4.700126 0.000000 36 H 9.964090 2.502123 4.748386 4.521418 1.777446 37 H 9.003259 2.487971 4.909420 4.831387 1.774742 38 H 8.742584 4.038741 2.568720 3.507328 3.451261 39 H 10.468091 4.301955 4.513871 4.670638 3.444756 40 H 13.943660 4.520846 6.127501 4.696105 6.452377 41 H 12.943697 5.786643 6.577090 6.217056 5.483996 42 H 12.003014 4.678378 3.636203 2.534514 6.707313 43 H 6.618760 5.166375 4.632640 5.208074 5.933092 44 H 11.474926 6.864970 4.778418 5.186551 7.124940 45 H 4.587305 6.825602 5.997885 7.008168 6.640113 46 H 4.600529 5.593201 4.470940 5.942190 3.822967 47 H 2.674482 8.950907 7.788132 9.076914 8.139958 48 H 2.673190 8.068384 6.704394 8.303163 6.075082 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964534 4.801582 0.000000 39 H 3.097214 4.633687 2.389004 0.000000 40 H 4.973706 6.199891 5.988073 4.955817 0.000000 41 H 4.461150 6.230696 4.723858 2.501634 4.297755 42 H 6.204777 6.991354 4.582091 5.345863 4.213190 43 H 6.842570 5.654552 6.600919 8.272236 9.366276 44 H 7.148840 8.296945 3.767692 4.597777 6.605424 45 H 7.951040 6.661119 7.482468 9.248826 11.197192 46 H 5.534212 4.945373 4.347676 5.924003 9.469615 47 H 9.689437 8.460529 8.859891 10.691172 13.301844 48 H 7.841336 7.199088 6.451502 8.004082 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127444 0.000000 43 H 10.431395 7.514618 0.000000 44 H 5.501805 4.169017 9.341492 0.000000 45 H 11.600506 9.311767 2.266638 10.393261 0.000000 46 H 8.400480 8.025081 4.774357 7.657014 4.295509 47 H 13.147510 11.272939 4.702306 11.668655 2.461120 48 H 10.446414 10.258402 6.322362 9.332944 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5910468858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2979. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3120 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2883 1273. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000819 -0.000003215 -0.000001966 2 9 0.000000490 -0.000002421 -0.000000180 3 9 -0.000000371 0.000001281 0.000000694 4 8 -0.000000359 0.000001455 0.000000689 5 7 0.000000073 -0.000001135 0.000002983 6 7 0.000000153 -0.000000220 -0.000001581 7 7 -0.000000163 0.000000284 0.000004248 8 7 -0.000000252 -0.000001232 0.000005191 9 7 -0.000000544 0.000002737 -0.000001213 10 6 -0.000000083 -0.000000035 0.000000360 11 6 0.000000152 -0.000000435 -0.000001544 12 6 0.000000177 -0.000001293 0.000001515 13 6 -0.000000217 0.000000318 0.000000385 14 6 -0.000000065 0.000001010 -0.000002740 15 6 0.000000343 -0.000001026 -0.000001694 16 6 0.000000282 -0.000000845 0.000000167 17 6 -0.000000370 0.000001933 0.000000838 18 6 0.000000310 -0.000001157 -0.000001733 19 6 0.000000172 -0.000000610 0.000000337 20 6 -0.000000533 0.000002284 0.000000782 21 6 0.000000351 -0.000002151 0.000003982 22 6 0.000000741 -0.000002702 -0.000001938 23 6 -0.000000251 0.000000954 0.000000641 24 6 0.000000169 -0.000000306 -0.000001656 25 6 -0.000000351 0.000000081 0.000005271 26 6 0.000000335 -0.000001121 -0.000002058 27 6 -0.000000268 0.000001290 -0.000001064 28 6 0.000000186 -0.000000387 -0.000001759 29 6 -0.000000559 0.000002105 -0.000001092 30 6 -0.000000245 0.000001237 -0.000001355 31 6 -0.000000089 0.000002178 -0.000001437 32 1 0.000000438 -0.000001428 -0.000001930 33 1 0.000000180 -0.000001435 0.000001594 34 1 0.000000504 -0.000002581 0.000001016 35 1 -0.000000276 0.000002008 -0.000002399 36 1 -0.000000139 0.000001478 -0.000002661 37 1 0.000000115 0.000000663 -0.000004017 38 1 -0.000000407 0.000001547 0.000001873 39 1 -0.000000685 0.000002901 0.000000857 40 1 0.000000326 -0.000001604 0.000000142 41 1 -0.000000829 0.000003488 0.000001042 42 1 0.000000391 -0.000003171 0.000003496 43 1 0.000000921 -0.000003734 -0.000002119 44 1 -0.000000607 0.000001045 0.000006245 45 1 0.000000665 -0.000002365 -0.000002506 46 1 -0.000000345 0.000001935 -0.000000790 47 1 0.000000373 -0.000000969 -0.000002291 48 1 -0.000000660 0.000003365 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000073 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -4.37D-11 DEPred=-4.19D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.01009807D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87572 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00001 0.00001 -2.90085 D6 -0.82199 0.00000 0.00000 0.00001 0.00001 -0.82198 D7 1.30000 -0.00000 0.00000 0.00001 0.00001 1.30001 D8 3.02898 -0.00000 0.00000 -0.00002 -0.00002 3.02895 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 -0.00002 -0.00002 -1.01979 D11 1.05769 -0.00000 0.00000 -0.00002 -0.00002 1.05767 D12 3.12696 -0.00000 0.00000 -0.00002 -0.00002 3.12693 D13 1.96668 -0.00000 0.00000 -0.00005 -0.00005 1.96663 D14 -2.23903 -0.00000 0.00000 -0.00005 -0.00005 -2.23909 D15 -0.16977 -0.00000 0.00000 -0.00005 -0.00005 -0.16983 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00003 0.00003 -3.01907 D19 0.12976 0.00000 0.00000 0.00003 0.00003 0.12979 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00001 -0.00001 -0.92973 D31 1.22382 -0.00000 0.00000 -0.00001 -0.00001 1.22381 D32 -3.00989 -0.00000 0.00000 -0.00001 -0.00001 -3.00990 D33 -2.99581 -0.00000 0.00000 -0.00001 -0.00001 -2.99582 D34 -0.84227 -0.00000 0.00000 -0.00001 -0.00001 -0.84228 D35 1.20721 -0.00000 0.00000 -0.00001 -0.00001 1.20719 D36 1.16422 0.00000 0.00000 -0.00001 -0.00001 1.16421 D37 -2.96542 -0.00000 0.00000 -0.00001 -0.00001 -2.96543 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91596 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04300 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 -0.00000 0.00000 -0.00001 -0.00001 1.18181 D51 -1.95864 -0.00000 0.00000 -0.00001 -0.00001 -1.95865 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20572 -0.00000 0.00000 -0.00001 -0.00001 2.20571 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00001 -0.00001 -1.28327 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00001 -0.00001 0.88158 D67 -0.17300 -0.00000 0.00000 -0.00001 -0.00001 -0.17301 D68 2.96504 -0.00000 0.00000 -0.00001 -0.00001 2.96503 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D70 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12671 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18416 -0.00000 0.00000 -0.00001 -0.00001 0.18415 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19218 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.294433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758496 -1.549753 2.613171 2 9 0 -3.555815 -0.925809 1.739877 3 9 0 -6.938337 -0.987055 -1.492588 4 8 0 -0.783342 0.307736 -1.220934 5 7 0 -2.204907 2.004745 0.785083 6 7 0 1.569479 -1.036499 0.238556 7 7 0 -1.995490 2.742886 -0.324553 8 7 0 -3.831130 3.466023 0.764848 9 7 0 8.697609 0.778752 -1.731877 10 6 0 -1.506803 -0.179090 -0.116090 11 6 0 -0.867418 -1.537304 0.291567 12 6 0 -1.388690 0.834275 1.047786 13 6 0 -2.976210 -0.397389 -0.489817 14 6 0 -0.783722 -2.490932 -0.902927 15 6 0 0.499040 -1.348819 0.899843 16 6 0 -3.934695 -0.765141 0.452708 17 6 0 -3.419977 -0.236682 -1.803076 18 6 0 2.669543 -0.932275 1.066363 19 6 0 -5.270001 -0.969431 0.152006 20 6 0 -4.751613 -0.432601 -2.158585 21 6 0 -3.308011 2.438323 1.413164 22 6 0 2.416837 -1.173154 2.389466 23 6 0 -5.651465 -0.795717 -1.169799 24 6 0 3.974373 -0.574141 0.479062 25 6 0 -2.994512 3.608078 -0.292225 26 6 0 5.158482 -0.666087 1.222935 27 6 0 4.034986 -0.132645 -0.849050 28 6 0 6.375841 -0.316985 0.660349 29 6 0 5.247868 0.217468 -1.423068 30 6 0 6.421640 0.126943 -0.666876 31 6 0 7.682357 0.487973 -1.256669 32 1 0 -1.519051 -1.968842 1.058467 33 1 0 -0.344521 1.144801 1.133345 34 1 0 -1.720185 0.407366 1.994188 35 1 0 -0.125943 -2.073285 -1.665866 36 1 0 -1.773974 -2.651226 -1.335271 37 1 0 -0.383410 -3.454971 -0.582186 38 1 0 -1.027208 1.242352 -1.341066 39 1 0 -2.694779 0.040931 -2.558910 40 1 0 -5.980316 -1.250658 0.919188 41 1 0 -5.092930 -0.308865 -3.179137 42 1 0 -3.676241 1.985160 2.323116 43 1 0 3.096221 -1.142896 3.228379 44 1 0 -3.115921 4.364880 -1.053816 45 1 0 5.135641 -1.023999 2.246409 46 1 0 3.118273 -0.065572 -1.422793 47 1 0 7.289913 -0.391347 1.238454 48 1 0 5.291618 0.561293 -2.450377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445809 0.000000 3 F 8.741574 4.679107 0.000000 4 O 4.530771 4.239651 6.295574 0.000000 5 N 4.975753 3.365223 6.045164 2.987439 0.000000 6 N 2.561234 5.341802 8.682294 3.077798 4.877893 7 N 5.885695 4.489522 6.301468 2.864046 1.349074 8 N 7.045493 4.507180 5.880532 4.817377 2.186400 9 N 9.345100 12.849319 15.737158 9.506384 11.256243 10 C 3.802520 2.863678 5.661194 1.407507 2.463452 11 C 2.834360 3.114323 6.351538 2.387237 3.818187 12 C 3.569934 2.876337 6.369405 2.406403 1.450939 13 C 4.990441 2.363621 4.129372 2.416692 2.826752 14 C 3.953126 4.137454 6.363068 2.816677 5.008019 15 C 1.744473 4.162505 7.821073 2.981002 4.309396 16 C 5.225826 1.351358 3.585427 3.726012 3.282516 17 C 6.219890 3.611906 3.610862 2.754474 3.633036 18 C 2.534955 6.261688 9.942967 4.323397 5.697848 19 C 6.537345 2.337022 2.342722 4.862739 4.317558 20 C 7.374211 4.107456 2.352177 4.144209 4.592554 21 C 5.820759 3.389031 5.775455 4.225142 1.341385 22 C 1.715217 6.012963 10.130364 5.046699 5.833833 23 C 7.481111 3.588159 1.340464 4.991878 4.852104 24 C 3.980968 7.643105 11.097078 5.128698 6.702820 25 C 7.009252 5.000063 6.173320 4.079710 2.086803 26 C 4.698244 8.733479 12.402021 6.498161 7.845034 27 C 4.972983 8.059274 11.025333 4.852681 6.795225 28 C 6.073533 10.008688 13.503758 7.428553 8.890176 29 C 6.290371 9.424231 12.245787 6.035271 7.975848 30 C 6.755829 10.317478 13.431746 7.228515 8.947158 31 C 8.189496 11.716423 14.696804 8.467692 10.209179 32 H 2.789258 2.387602 6.069633 3.304503 4.041600 33 H 3.266060 3.868812 7.410718 2.536902 2.078900 34 H 3.218278 2.282885 6.428929 3.350315 2.061191 35 H 4.400736 4.967878 6.900626 2.509860 5.192260 36 H 4.818385 3.950767 5.428155 3.122480 5.134167 37 H 3.891544 4.674697 7.063038 3.837435 5.915723 38 H 5.159513 4.537288 6.319388 0.973350 2.547297 39 H 6.419175 4.489492 4.494617 2.348395 3.908814 40 H 6.954899 2.580167 2.608439 5.832431 4.986917 41 H 8.326453 5.190380 2.590350 4.773606 5.422961 42 H 5.678611 2.971264 5.833947 4.872669 2.128557 43 H 2.451320 6.819995 11.090724 6.078793 6.631689 44 H 7.964972 5.999135 6.591403 4.682870 3.127576 45 H 4.423837 8.706757 12.639716 6.987871 8.074182 46 H 4.905134 7.435451 10.098980 3.924628 6.123493 47 H 6.774302 10.870459 14.500227 8.468456 9.802980 48 H 7.116547 9.901857 12.364730 6.203302 8.291540 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050976 2.253730 0.000000 9 N 7.614984 10.962698 13.054668 0.000000 10 C 3.213165 2.969885 4.411961 10.375849 0.000000 11 C 2.488390 4.469024 5.834456 10.047298 1.555552 12 C 3.592410 2.427821 3.601620 10.462459 1.547729 13 C 4.647824 3.294002 4.151028 11.798477 1.531824 14 C 2.992643 5.403309 6.895904 10.063480 2.546875 15 C 1.296411 4.946097 6.476983 8.869557 2.534520 16 C 5.515018 4.083002 4.243927 12.912441 2.561571 17 C 5.450013 3.618427 4.524744 12.160266 2.551367 18 C 1.380677 6.099507 7.854596 6.862605 4.405377 19 C 6.840356 4.973010 4.703103 14.202088 3.854630 20 C 6.787281 4.587331 4.959136 13.510404 3.842506 21 C 6.102785 2.198893 1.322927 12.521196 3.526162 22 C 2.315838 6.493836 7.949745 7.761668 4.760349 23 C 7.360942 5.157742 5.021843 14.446135 4.320736 24 C 2.460718 6.876607 8.793775 5.387720 5.527527 25 C 6.533287 1.321987 1.355549 12.115419 4.072708 26 C 3.739940 8.074350 9.904408 4.831552 6.815876 27 C 2.842282 6.701523 8.799480 4.832192 5.590242 28 C 4.878189 8.967275 10.885969 3.509130 7.921991 29 C 4.226580 7.749239 9.887785 3.508720 6.891374 30 C 5.071181 8.820908 10.877435 2.595981 7.953441 31 C 6.475105 9.980690 12.062988 1.158064 9.283671 32 H 3.328744 4.933571 5.913517 10.941455 2.140782 33 H 3.036793 2.721221 4.204795 9.492292 2.159785 34 H 3.998609 3.302576 3.914428 11.070317 2.200621 35 H 2.752491 5.337586 7.093710 9.273270 2.810081 36 H 4.032735 5.492455 6.786982 11.026155 2.769339 37 H 3.215028 6.409260 7.848658 10.085193 3.494375 38 H 3.798836 2.054864 4.152296 9.743702 1.936769 39 H 5.212539 3.575181 4.906111 11.446173 2.725265 40 H 7.583437 5.777034 5.185548 15.052845 4.715122 41 H 7.523149 5.201536 5.603298 13.908862 4.717988 42 H 6.402608 3.226333 2.155260 13.077100 3.916652 43 H 3.358764 7.324489 8.677517 7.724793 5.770807 44 H 7.266230 2.101917 2.151048 12.364448 4.910831 45 H 4.092572 8.464768 10.136977 5.635981 7.100516 46 H 2.470130 5.936677 8.096427 5.651319 4.807461 47 H 5.842892 9.923967 11.780544 3.489070 8.902924 48 H 4.861854 7.898127 10.099488 3.487737 7.226035 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521303 2.530106 0.000000 14 C 1.530760 3.902341 3.059507 0.000000 15 C 1.507560 2.889864 3.861831 2.489956 0.000000 16 C 3.167079 3.065027 1.393661 3.839887 4.494287 17 C 3.548902 3.660667 1.395495 3.583539 4.888897 18 C 3.671030 4.426093 5.880674 4.269960 2.216375 19 C 4.441249 4.372682 2.449622 4.853303 5.829669 20 C 4.723408 4.816123 2.436818 4.643012 6.145144 21 C 4.797925 2.527897 3.431136 6.002822 5.394403 22 C 3.914093 4.506874 6.162552 4.777026 2.434704 23 C 5.056940 5.074032 2.788912 5.161385 6.512914 24 C 4.940221 5.574004 7.020012 5.312575 3.585404 25 C 5.598241 3.473943 4.010380 6.516017 6.180354 26 C 6.159378 6.719168 8.317387 6.569561 4.720265 27 C 5.225671 5.826592 7.025382 5.365106 4.128028 28 C 7.354589 7.858973 9.422855 7.643901 5.971501 29 C 6.589076 7.108409 8.299666 6.632198 5.513668 30 C 7.537818 8.027555 9.414131 7.669826 6.301561 31 C 8.921739 9.365593 10.722731 8.981843 7.721682 32 H 1.094982 2.806167 2.643853 2.158785 2.117141 33 H 2.859318 1.092719 3.455255 4.190209 2.642775 34 H 2.721741 1.089870 2.897501 4.203614 3.034261 35 H 2.160695 4.172809 3.509378 1.090494 2.738306 36 H 2.170084 4.239825 2.690714 1.092343 3.443630 37 H 2.162210 4.697342 4.009981 1.092015 2.722316 38 H 3.227617 2.450267 2.685513 3.766784 3.750370 39 H 3.735678 3.917080 2.133653 3.578372 4.908652 40 H 5.159244 5.044453 3.426079 5.644730 6.480129 41 H 5.604445 5.735420 3.423563 5.339646 6.999266 42 H 4.942108 2.860750 3.752223 6.229721 5.529385 43 H 4.948824 5.364571 7.159272 5.825706 3.494256 44 H 6.457678 4.457043 4.797585 7.243209 7.037833 45 H 6.334163 6.888888 8.583804 6.863605 4.839092 46 H 4.581567 5.217873 6.174404 4.623656 3.728503 47 H 8.291675 8.766793 10.410583 8.612628 6.866394 48 H 7.060885 7.545739 8.551014 6.972835 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634792 6.767554 0.000000 19 C 1.383907 2.789598 7.992108 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402557 4.184780 6.871124 4.129493 4.804538 22 C 6.652779 7.247261 1.368388 8.008447 8.521729 23 C 2.362364 2.386022 8.617322 1.386672 1.385383 24 C 7.911418 7.745866 1.475047 9.258600 9.117019 25 C 4.534746 4.152815 7.385261 5.131158 4.785164 26 C 9.126277 9.106651 2.508025 10.487715 10.473737 27 C 8.100027 7.516479 2.484482 9.396015 8.888710 28 C 10.322360 10.101136 3.778898 11.675176 11.479546 29 C 9.423562 8.688049 3.763899 10.701176 10.047547 30 C 10.454806 9.913657 4.266649 11.771452 11.286269 31 C 11.808817 11.139367 5.704549 13.109995 12.500580 32 H 2.766075 3.847379 4.314957 3.986241 4.812371 33 H 4.123165 4.470961 3.661053 5.449161 5.722540 34 H 2.941936 4.209905 4.682436 4.229704 5.209667 35 H 4.550405 3.773936 4.072066 5.566371 4.932690 36 H 3.379778 2.959424 5.335492 4.154833 3.803482 37 H 4.573599 4.590065 4.289783 5.531340 5.540843 38 H 3.962466 2.850673 4.918403 5.012239 4.164733 39 H 3.355144 1.083635 6.547189 3.873198 2.148269 40 H 2.153577 3.872235 8.656967 1.082684 3.413447 41 H 3.839270 2.167378 8.869549 3.400619 1.083205 42 H 3.336073 4.693369 7.096466 3.997924 5.204579 43 H 7.568409 8.282366 2.213758 8.915595 9.545281 44 H 5.408986 4.672067 8.125675 5.877835 5.187662 45 H 9.249615 9.498252 2.735427 10.614466 10.840273 46 H 7.331524 6.551534 2.673655 8.582546 7.912724 47 H 11.258284 11.134477 4.655109 12.620063 12.511592 48 H 9.762796 8.771980 4.633949 10.984685 10.096507 21 22 23 24 25 21 C 0.000000 22 C 6.838846 0.000000 23 C 4.756311 8.826570 0.000000 24 C 7.936031 2.536608 9.768551 0.000000 25 C 2.091640 7.702880 5.217562 8.164018 0.000000 26 C 9.019703 3.022338 11.072350 1.401398 9.329282 27 C 8.102289 3.766836 9.714416 1.400883 7.982287 28 C 10.096308 4.404155 12.175168 2.421992 10.203776 29 C 9.283290 4.948129 10.949253 2.422093 8.983979 30 C 10.214458 5.202877 12.118750 2.791739 10.046024 31 C 11.476935 6.616595 13.395753 4.229656 11.165157 32 H 4.769622 4.230355 4.839239 5.697246 5.924812 33 H 3.245577 3.817834 6.101945 4.694219 3.888758 34 H 2.642643 4.446262 5.187792 5.973856 4.134749 35 H 6.321438 4.870492 5.692948 4.864230 6.511027 36 H 5.984202 5.798384 4.301771 6.375702 6.461931 37 H 6.875000 4.677478 5.930372 5.330638 7.535821 38 H 3.770701 5.622543 5.056363 5.623906 3.250694 39 H 4.679841 7.217275 3.372181 7.354262 4.237009 40 H 4.581900 8.525251 2.163095 9.987353 5.830083 41 H 5.641118 9.388980 2.141594 9.781042 5.299063 42 H 1.081186 6.863305 4.882135 8.275412 3.152559 43 H 7.558724 1.079931 9.797270 2.941662 8.489019 44 H 3.136003 8.552043 5.751018 8.775871 1.080514 45 H 9.163909 2.726648 11.317431 2.162044 9.695370 46 H 7.457161 4.031385 8.803716 2.146765 7.220805 47 H 10.970576 5.067832 13.169756 3.406303 11.140367 48 H 9.612689 5.890395 11.101010 3.406752 9.088480 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400249 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437917 32 H 6.805415 6.152850 8.075670 7.531877 8.391883 33 H 5.793996 4.974117 6.893752 6.218522 7.075152 34 H 7.004512 6.441864 8.237078 7.763212 8.570252 35 H 6.184701 4.663325 7.125241 5.846738 6.979243 36 H 7.651414 6.350092 8.709228 7.585735 8.679462 37 H 6.461339 5.534554 7.555020 6.775337 7.690643 38 H 6.962687 5.268634 7.825748 6.358750 7.562011 39 H 8.745052 6.945753 9.631608 8.025394 9.311084 40 H 11.158261 10.231465 12.394085 11.563463 12.578629 41 H 11.162316 9.422272 12.094397 10.502044 11.793503 42 H 9.289340 8.602950 10.445526 9.838615 10.693934 43 H 2.915831 4.304337 4.246506 5.302465 5.276733 44 H 9.947862 8.450155 10.721556 9.342930 10.443893 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400855 3.328648 0.000000 34 H 9.948988 2.561717 1.782501 0.000000 35 H 8.227820 3.061641 4.270765 4.700131 0.000000 36 H 9.964082 2.502122 4.748391 4.521413 1.777446 37 H 9.003240 2.487971 4.909426 4.831389 1.774742 38 H 8.742582 4.038742 2.568713 3.507326 3.451264 39 H 10.468076 4.301969 4.513866 4.670633 3.444758 40 H 13.943666 4.520848 6.127501 4.696103 6.452356 41 H 12.943678 5.786659 6.577084 6.217048 5.483988 42 H 12.003090 4.678348 3.636223 2.534518 6.707277 43 H 6.618763 5.166376 4.632648 5.208100 5.933093 44 H 11.474945 6.864967 4.778414 5.186552 7.124924 45 H 4.587305 6.825604 5.997898 7.008194 6.640118 46 H 4.600530 5.593197 4.470994 5.942230 3.822948 47 H 2.674482 8.950907 7.788157 9.076946 8.139958 48 H 2.673191 8.068382 6.704447 8.303206 6.075066 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964548 4.801585 0.000000 39 H 3.097238 4.633702 2.389006 0.000000 40 H 4.973680 6.199877 5.988082 4.955817 0.000000 41 H 4.461162 6.230707 4.723863 2.501633 4.297755 42 H 6.204715 6.991319 4.582070 5.345791 4.213110 43 H 6.842569 5.654549 6.600901 8.272233 9.366295 44 H 7.148831 8.296935 3.767680 4.597739 6.605436 45 H 7.951042 6.661119 7.482449 9.248819 11.197205 46 H 5.534197 4.945344 4.347684 5.923992 9.469615 47 H 9.689436 8.460521 8.859876 10.691161 13.301854 48 H 7.841321 7.199060 6.451509 8.004067 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127345 0.000000 43 H 10.431398 7.514684 0.000000 44 H 5.501768 4.169017 9.341493 0.000000 45 H 11.600502 9.311831 2.266636 10.393257 0.000000 46 H 8.400464 8.025132 4.774359 7.657037 4.295509 47 H 13.147499 11.273013 4.702306 11.668658 2.461119 48 H 10.446392 10.258466 6.322365 9.332972 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894098 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5915372480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000002 -0.000001 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2797 2560. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000562 -0.000003079 -0.000002000 2 9 0.000000452 -0.000002415 -0.000000065 3 9 -0.000000261 0.000001272 0.000000722 4 8 -0.000000293 0.000001403 0.000000667 5 7 -0.000000223 -0.000001096 0.000002877 6 7 0.000000484 -0.000000180 -0.000001450 7 7 -0.000000332 -0.000000018 0.000003490 8 7 0.000000182 -0.000001211 0.000005310 9 7 -0.000000330 0.000002789 -0.000001314 10 6 0.000000300 -0.000000083 0.000000308 11 6 0.000000091 -0.000000391 -0.000001527 12 6 0.000000332 -0.000001336 0.000001514 13 6 -0.000000206 0.000000413 0.000000340 14 6 -0.000000081 0.000000882 -0.000002820 15 6 0.000000132 -0.000001125 -0.000001606 16 6 0.000000176 -0.000000941 0.000000446 17 6 -0.000000649 0.000001976 0.000000505 18 6 0.000000415 -0.000001010 -0.000001726 19 6 -0.000000022 -0.000000590 0.000000152 20 6 -0.000000521 0.000002236 0.000000897 21 6 0.000000252 -0.000001963 0.000004270 22 6 0.000000887 -0.000002790 -0.000002138 23 6 -0.000000190 0.000000996 0.000000552 24 6 0.000000020 -0.000000325 -0.000001629 25 6 -0.000000386 0.000000198 0.000005651 26 6 0.000000267 -0.000001102 -0.000002120 27 6 -0.000000214 0.000001292 -0.000001050 28 6 0.000000233 -0.000000274 -0.000002021 29 6 -0.000000267 0.000002053 -0.000000829 30 6 0.000000015 0.000001350 -0.000001582 31 6 -0.000000851 0.000001962 -0.000001078 32 1 0.000000428 -0.000001404 -0.000001924 33 1 0.000000209 -0.000001409 0.000001641 34 1 0.000000422 -0.000002675 0.000001056 35 1 -0.000000250 0.000002055 -0.000002406 36 1 -0.000000142 0.000001470 -0.000002660 37 1 0.000000118 0.000000695 -0.000004015 38 1 -0.000000487 0.000001569 0.000001912 39 1 -0.000000605 0.000002878 0.000000905 40 1 0.000000374 -0.000001599 0.000000181 41 1 -0.000000801 0.000003459 0.000001104 42 1 0.000000405 -0.000003122 0.000003519 43 1 0.000000956 -0.000003719 -0.000002147 44 1 -0.000000575 0.000000980 0.000006250 45 1 0.000000661 -0.000002409 -0.000002495 46 1 -0.000000353 0.000001962 -0.000000780 47 1 0.000000355 -0.000001006 -0.000002302 48 1 -0.000000693 0.000003381 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000100 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 4.59D-11 DEPred=-3.29D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.64129880D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39206 0.60794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87572 -0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 -0.00000 0.00000 1.92834 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92740 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11558 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11378 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90085 0.00000 -0.00001 0.00000 -0.00001 -2.90086 D6 -0.82198 -0.00000 -0.00001 0.00000 -0.00001 -0.82199 D7 1.30001 0.00000 -0.00001 0.00000 -0.00001 1.30000 D8 3.02895 0.00000 0.00001 0.00000 0.00002 3.02897 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01979 0.00000 0.00001 -0.00000 0.00001 -1.01978 D11 1.05767 0.00000 0.00001 -0.00000 0.00001 1.05768 D12 3.12693 0.00000 0.00001 -0.00000 0.00001 3.12695 D13 1.96663 0.00000 0.00003 0.00000 0.00003 1.96666 D14 -2.23909 0.00000 0.00003 0.00000 0.00003 -2.23905 D15 -0.16983 0.00000 0.00003 0.00000 0.00003 -0.16979 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01907 -0.00000 -0.00002 -0.00000 -0.00002 -3.01909 D19 0.12979 -0.00000 -0.00002 -0.00000 -0.00002 0.12977 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00001 -0.00000 0.00000 -0.92973 D31 1.22381 0.00000 0.00001 -0.00000 0.00000 1.22381 D32 -3.00990 -0.00000 0.00001 -0.00000 0.00000 -3.00989 D33 -2.99582 0.00000 0.00001 -0.00000 0.00000 -2.99582 D34 -0.84228 0.00000 0.00001 -0.00000 0.00000 -0.84228 D35 1.20719 0.00000 0.00001 -0.00000 0.00000 1.20720 D36 1.16421 -0.00000 0.00001 -0.00000 0.00000 1.16422 D37 -2.96543 0.00000 0.00001 -0.00000 0.00000 -2.96543 D38 -0.91596 -0.00000 0.00001 -0.00000 0.00000 -0.91595 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 -0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04300 0.00000 0.00000 -0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00001 -0.00000 0.00001 0.09973 D50 1.18181 -0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95865 -0.00000 0.00001 -0.00000 0.00001 -1.95864 D52 -0.93701 0.00000 0.00001 -0.00000 0.00000 -0.93701 D53 2.20571 0.00000 0.00001 -0.00000 0.00001 2.20572 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 -0.00000 0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 -0.00000 0.00000 3.11856 D59 1.02635 0.00000 0.00000 -0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 -0.00000 0.00000 1.05286 D62 -1.03935 -0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28327 -0.00000 0.00000 -0.00000 0.00000 -1.28327 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88158 0.00000 0.00001 -0.00000 0.00000 0.88158 D67 -0.17301 0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96503 0.00000 0.00001 -0.00000 0.00000 2.96503 D69 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 D71 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12671 -0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00001 0.00000 0.00001 -2.95749 D90 0.18415 0.00000 0.00001 0.00000 0.00001 0.18416 D91 0.19218 0.00000 0.00001 0.00000 0.00001 0.19219 D92 -2.94935 0.00000 0.00001 0.00000 0.00001 -2.94935 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 -0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.289533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758490 -1.549751 2.613167 2 9 0 -3.555814 -0.925799 1.739878 3 9 0 -6.938341 -0.987067 -1.492583 4 8 0 -0.783346 0.307731 -1.220944 5 7 0 -2.204904 2.004744 0.785076 6 7 0 1.569477 -1.036499 0.238554 7 7 0 -1.995502 2.742876 -0.324569 8 7 0 -3.831105 3.466047 0.764873 9 7 0 8.697610 0.778755 -1.731867 10 6 0 -1.506804 -0.179093 -0.116097 11 6 0 -0.867420 -1.537307 0.291560 12 6 0 -1.388687 0.834273 1.047776 13 6 0 -2.976213 -0.397392 -0.489821 14 6 0 -0.783721 -2.490935 -0.902934 15 6 0 0.499038 -1.348820 0.899838 16 6 0 -3.934696 -0.765139 0.452708 17 6 0 -3.419981 -0.236694 -1.803080 18 6 0 2.669540 -0.932273 1.066363 19 6 0 -5.270003 -0.969430 0.152009 20 6 0 -4.751618 -0.432617 -2.158587 21 6 0 -3.307985 2.438343 1.413182 22 6 0 2.416832 -1.173152 2.389465 23 6 0 -5.651468 -0.795726 -1.169796 24 6 0 3.974370 -0.574139 0.479063 25 6 0 -2.994511 3.608084 -0.292220 26 6 0 5.158479 -0.666093 1.222937 27 6 0 4.034985 -0.132635 -0.849046 28 6 0 6.375839 -0.316990 0.660353 29 6 0 5.247868 0.217479 -1.423061 30 6 0 6.421640 0.126946 -0.666869 31 6 0 7.682357 0.487976 -1.256660 32 1 0 -1.519054 -1.968844 1.058460 33 1 0 -0.344518 1.144798 1.133332 34 1 0 -1.720180 0.407366 1.994180 35 1 0 -0.125941 -2.073287 -1.665871 36 1 0 -1.773972 -2.651229 -1.335279 37 1 0 -0.383410 -3.454974 -0.582191 38 1 0 -1.027218 1.242346 -1.341080 39 1 0 -2.694784 0.040913 -2.558917 40 1 0 -5.980316 -1.250654 0.919194 41 1 0 -5.092937 -0.308888 -3.179138 42 1 0 -3.676201 1.985190 2.323146 43 1 0 3.096214 -1.142893 3.228378 44 1 0 -3.115926 4.364883 -1.053813 45 1 0 5.135637 -1.024012 2.246407 46 1 0 3.118272 -0.065556 -1.422788 47 1 0 7.289911 -0.391359 1.238458 48 1 0 5.291618 0.561311 -2.450368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445804 0.000000 3 F 8.741567 4.679107 0.000000 4 O 4.530774 4.239652 6.295574 0.000000 5 N 4.975748 3.365218 6.045170 2.987440 0.000000 6 N 2.561234 5.341802 8.682295 3.077802 4.877889 7 N 5.885696 4.489509 6.301459 2.864043 1.349073 8 N 7.045481 4.507187 5.880582 4.817392 2.186399 9 N 9.345100 12.849316 15.737164 9.506389 11.256237 10 C 3.802519 2.863679 5.661195 1.407507 2.463453 11 C 2.834360 3.114327 6.351536 2.387237 3.818187 12 C 3.569929 2.876335 6.369408 2.406403 1.450939 13 C 4.990437 2.363622 4.129372 2.416693 2.826754 14 C 3.953126 4.137463 6.363069 2.816675 5.008020 15 C 1.744473 4.162504 7.821071 2.981005 4.309393 16 C 5.225820 1.351358 3.585428 3.726013 3.282515 17 C 6.219886 3.611906 3.610862 2.754474 3.633044 18 C 2.534955 6.261685 9.942966 4.323402 5.697842 19 C 6.537338 2.337022 2.342722 4.862739 4.317559 20 C 7.374206 4.107457 2.352177 4.144209 4.592562 21 C 5.820745 3.389041 5.775499 4.225155 1.341385 22 C 1.715217 6.012957 10.130360 5.046703 5.833827 23 C 7.481105 3.588159 1.340464 4.991878 4.852109 24 C 3.980968 7.643101 11.097079 5.128702 6.702814 25 C 7.009248 5.000059 6.173336 4.079719 2.086802 26 C 4.698244 8.733475 12.402021 6.498167 7.845031 27 C 4.972983 8.059272 11.025337 4.852684 6.795216 28 C 6.073533 10.008684 13.503760 7.428559 8.890173 29 C 6.290370 9.424229 12.245793 6.035275 7.975839 30 C 6.755829 10.317475 13.431750 7.228520 8.947152 31 C 8.189495 11.716420 14.696810 8.467697 10.209173 32 H 2.789258 2.387607 6.069628 3.304503 4.041601 33 H 3.266058 3.868811 7.410720 2.536901 2.078901 34 H 3.218269 2.282883 6.428932 3.350314 2.061191 35 H 4.400736 4.967885 6.900630 2.509858 5.192261 36 H 4.818386 3.950779 5.428157 3.122476 5.134169 37 H 3.891545 4.674706 7.063037 3.837434 5.915723 38 H 5.159519 4.537285 6.319383 0.973350 2.547300 39 H 6.419172 4.489492 4.494617 2.348395 3.908824 40 H 6.954891 2.580167 2.608440 5.832431 4.986917 41 H 8.326448 5.190380 2.590350 4.773606 5.422972 42 H 5.678592 2.971289 5.834009 4.872685 2.128557 43 H 2.451321 6.819989 11.090719 6.078797 6.631682 44 H 7.964970 5.999128 6.591414 4.682878 3.127576 45 H 4.423837 8.706753 12.639714 6.987878 8.074182 46 H 4.905134 7.435449 10.098986 3.924628 6.123480 47 H 6.774302 10.870456 14.500228 8.468463 9.802979 48 H 7.116546 9.901855 12.364737 6.203304 8.291529 6 7 8 9 10 6 N 0.000000 7 N 5.225884 0.000000 8 N 7.050973 2.253730 0.000000 9 N 7.614984 10.962705 13.054652 0.000000 10 C 3.213165 2.969880 4.411976 10.375849 0.000000 11 C 2.488390 4.469021 5.834467 10.047298 1.555552 12 C 3.592404 2.427822 3.601621 10.462451 1.547729 13 C 4.647826 3.293993 4.151056 11.798480 1.531824 14 C 2.992644 5.403304 6.895924 10.063481 2.546875 15 C 1.296411 4.946098 6.476983 8.869556 2.534520 16 C 5.515018 4.082990 4.243951 12.912441 2.561572 17 C 5.450014 3.618422 4.524787 12.160273 2.551367 18 C 1.380677 6.099511 7.854585 6.862604 4.405376 19 C 6.840357 4.972997 4.703137 14.202090 3.854631 20 C 6.787282 4.587325 4.959188 13.510412 3.842506 21 C 6.102780 2.198893 1.322927 12.521177 3.526176 22 C 2.315838 6.493840 7.949729 7.761668 4.760349 23 C 7.360943 5.157732 5.021891 14.446140 4.320736 24 C 2.460718 6.876612 8.793761 5.387720 5.527527 25 C 6.533289 1.321987 1.355548 12.115419 4.072714 26 C 3.739939 8.074360 9.904394 4.831552 6.815877 27 C 2.842282 6.701523 8.799466 4.832192 5.590241 28 C 4.878188 8.967286 10.885954 3.509130 7.921992 29 C 4.226580 7.749241 9.887770 3.508719 6.891373 30 C 5.071181 8.820915 10.877420 2.595980 7.953442 31 C 6.475105 9.980698 12.062972 1.158064 9.283671 32 H 3.328744 4.933566 5.913528 10.941455 2.140781 33 H 3.036785 2.721227 4.204789 9.492282 2.159785 34 H 3.998601 3.302576 3.914426 11.070307 2.200621 35 H 2.752491 5.337582 7.093729 9.273271 2.810081 36 H 4.032736 5.492448 6.787010 11.026156 2.769339 37 H 3.215029 6.409255 7.848676 10.085194 3.494375 38 H 3.798842 2.054863 4.152309 9.743711 1.936769 39 H 5.212541 3.575180 4.906154 11.446181 2.725264 40 H 7.583437 5.777021 5.185575 15.052845 4.715123 41 H 7.523151 5.201532 5.603355 13.908873 4.717988 42 H 6.402599 3.226334 2.155260 13.077072 3.916671 43 H 3.358764 7.324494 8.677496 7.724791 5.770807 44 H 7.266234 2.101917 2.151048 12.364454 4.910835 45 H 4.092570 8.464781 10.136964 5.635981 7.100518 46 H 2.470132 5.936671 8.096414 5.651319 4.807459 47 H 5.842891 9.923980 11.780529 3.489070 8.902925 48 H 4.861855 7.898125 10.099473 3.487736 7.226034 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902341 3.059510 0.000000 15 C 1.507560 2.889860 3.861830 2.489957 0.000000 16 C 3.167080 3.065026 1.393661 3.839893 4.494286 17 C 3.548899 3.660670 1.395495 3.583536 4.888896 18 C 3.671031 4.426086 5.880674 4.269961 2.216375 19 C 4.441249 4.372683 2.449622 4.853308 5.829667 20 C 4.723405 4.816126 2.436818 4.643009 6.145142 21 C 4.797935 2.527897 3.431164 6.002839 5.394400 22 C 3.914093 4.506869 6.162550 4.777027 2.434704 23 C 5.056938 5.074035 2.788912 5.161386 6.512912 24 C 4.940221 5.573997 7.020013 5.312576 3.585404 25 C 5.598246 3.473944 4.010390 6.516026 6.180355 26 C 6.159377 6.719164 8.317388 6.569560 4.720265 27 C 5.225672 5.826582 7.025384 5.365110 4.128029 28 C 7.354589 7.858968 9.422857 7.643900 5.971500 29 C 6.589077 7.108399 8.299669 6.632202 5.513669 30 C 7.537819 8.027548 9.414133 7.669828 6.301561 31 C 8.921739 9.365585 10.722734 8.981843 7.721682 32 H 1.094982 2.806168 2.643850 2.158786 2.117140 33 H 2.859317 1.092719 3.455256 4.190207 2.642771 34 H 2.721739 1.089870 2.897501 4.203613 3.034254 35 H 2.160695 4.172807 3.509382 1.090494 2.738305 36 H 2.170084 4.239826 2.690717 1.092343 3.443631 37 H 2.162210 4.697341 4.009983 1.092015 2.722317 38 H 3.227618 2.450269 2.685510 3.766782 3.750375 39 H 3.735674 3.917083 2.133652 3.578365 4.908650 40 H 5.159245 5.044453 3.426079 5.644736 6.480127 41 H 5.604440 5.735424 3.423563 5.339641 6.999264 42 H 4.942123 2.860751 3.752262 6.229745 5.529381 43 H 4.948824 5.364565 7.159270 5.825706 3.494257 44 H 6.457682 4.457044 4.797591 7.243217 7.037836 45 H 6.334161 6.888887 8.583805 6.863601 4.839091 46 H 4.581569 5.217860 6.174405 4.623663 3.728505 47 H 8.291674 8.766790 10.410585 8.612626 6.866393 48 H 7.060886 7.545728 8.551017 6.972841 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634790 6.767555 0.000000 19 C 1.383907 2.789598 7.992106 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402583 4.184819 6.871109 4.129527 4.804583 22 C 6.652775 7.247260 1.368387 8.008442 8.521727 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911416 7.745869 1.475047 9.258599 9.117022 25 C 4.534749 4.152836 7.385260 5.131164 4.785187 26 C 9.126275 9.106654 2.508024 10.487713 10.473740 27 C 8.100027 7.516484 2.484482 9.396017 8.888716 28 C 10.322359 10.101141 3.778898 11.675176 11.479551 29 C 9.423563 8.688055 3.763899 10.701178 10.047554 30 C 10.454806 9.913663 4.266649 11.771453 11.286275 31 C 11.808817 11.139373 5.704549 13.109996 12.500587 32 H 2.766075 3.847373 4.314957 3.986239 4.812364 33 H 4.123165 4.470963 3.661045 5.449161 5.722543 34 H 2.941936 4.209908 4.682426 4.229705 5.209669 35 H 4.550412 3.773937 4.072067 5.566378 4.932692 36 H 3.379787 2.959420 5.335493 4.154841 3.803478 37 H 4.573605 4.590061 4.289784 5.531344 5.540839 38 H 3.962462 2.850670 4.918411 5.012234 4.164729 39 H 3.355144 1.083636 6.547191 3.873198 2.148269 40 H 2.153577 3.872235 8.656964 1.082684 3.413447 41 H 3.839270 2.167378 8.869551 3.400619 1.083205 42 H 3.336116 4.693417 7.096444 3.997978 5.204637 43 H 7.568404 8.282365 2.213758 8.915589 9.545279 44 H 5.408985 4.672084 8.125677 5.877836 5.187679 45 H 9.249612 9.498254 2.735427 10.614463 10.840274 46 H 7.331525 6.551539 2.673655 8.582548 7.912730 47 H 11.258283 11.134481 4.655109 12.620063 12.511596 48 H 9.762797 8.771988 4.633949 10.984688 10.096515 21 22 23 24 25 21 C 0.000000 22 C 6.838827 0.000000 23 C 4.756353 8.826566 0.000000 24 C 7.936014 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217577 8.164017 0.000000 26 C 9.019686 3.022338 11.072350 1.401398 9.329283 27 C 8.102272 3.766835 9.714419 1.400883 7.982283 28 C 10.096290 4.404155 12.175170 2.421992 10.203777 29 C 9.283272 4.948128 10.949258 2.422092 8.983975 30 C 10.214439 5.202876 12.118754 2.791739 10.046023 31 C 11.476916 6.616595 13.395758 4.229656 11.165156 32 H 4.769633 4.230354 4.839233 5.697246 5.924815 33 H 3.245568 3.817829 6.101947 4.694210 3.888758 34 H 2.642641 4.446252 5.187794 5.973845 4.134748 35 H 6.321454 4.870492 5.692952 4.864231 6.511036 36 H 5.984227 5.798385 4.301773 6.375703 6.461941 37 H 6.875015 4.677479 5.930372 5.330640 7.535829 38 H 3.770712 5.622551 5.056359 5.623915 3.250703 39 H 4.679878 7.217275 3.372181 7.354266 4.237034 40 H 4.581929 8.525245 2.163095 9.987351 5.830085 41 H 5.641165 9.388979 2.141594 9.781046 5.299091 42 H 1.081186 6.863277 4.882195 8.275388 3.152559 43 H 7.558701 1.079931 9.797266 2.941661 8.489012 44 H 3.136003 8.552042 5.751028 8.775874 1.080514 45 H 9.163893 2.726648 11.317430 2.162044 9.695373 46 H 7.457145 4.031384 8.803721 2.146765 7.220798 47 H 10.970558 5.067832 13.169757 3.406303 11.140370 48 H 9.612672 5.890394 11.101016 3.406752 9.088474 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152851 8.075670 7.531878 8.391883 33 H 5.793991 4.974103 6.893746 6.218508 7.075142 34 H 7.004504 6.441851 8.237069 7.763200 8.570242 35 H 6.184699 4.663329 7.125240 5.846742 6.979244 36 H 7.651412 6.350096 8.709227 7.585739 8.679463 37 H 6.461337 5.534560 7.555018 6.775342 7.690645 38 H 6.962698 5.268640 7.825760 6.358756 7.562021 39 H 8.745057 6.945759 9.631614 8.025401 9.311092 40 H 11.158258 10.231466 12.394083 11.563464 12.578628 41 H 11.162320 9.422279 12.094403 10.502053 11.793512 42 H 9.289313 8.602927 10.445498 9.838591 10.693907 43 H 2.915831 4.304335 4.246506 5.302463 5.276732 44 H 9.947869 8.450155 10.721563 9.342931 10.443898 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400845 3.328649 0.000000 34 H 9.948977 2.561718 1.782501 0.000000 35 H 8.227821 3.061641 4.270760 4.700129 0.000000 36 H 9.964083 2.502122 4.748389 4.521414 1.777446 37 H 9.003241 2.487972 4.909423 4.831388 1.774742 38 H 8.742591 4.038741 2.568718 3.507328 3.451262 39 H 10.468085 4.301962 4.513869 4.670635 3.444754 40 H 13.943666 4.520847 6.127501 4.696103 6.452364 41 H 12.943687 5.786651 6.577088 6.217052 5.483988 42 H 12.003062 4.678365 3.636210 2.534515 6.707298 43 H 6.618762 5.166376 4.632644 5.208090 5.933093 44 H 11.474950 6.864969 4.778416 5.186551 7.124933 45 H 4.587305 6.825602 5.997898 7.008187 6.640114 46 H 4.600529 5.593200 4.470975 5.942216 3.822956 47 H 2.674482 8.950906 7.788154 9.076939 8.139956 48 H 2.673190 8.068383 6.704431 8.303193 6.075072 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964543 4.801584 0.000000 39 H 3.097227 4.633694 2.389005 0.000000 40 H 4.973690 6.199883 5.988077 4.955817 0.000000 41 H 4.461155 6.230701 4.723860 2.501634 4.297755 42 H 6.204751 6.991340 4.582083 5.345833 4.213160 43 H 6.842569 5.654550 6.600910 8.272233 9.366288 44 H 7.148839 8.296941 3.767687 4.597762 6.605433 45 H 7.951038 6.661113 7.482462 9.248822 11.197200 46 H 5.534204 4.945354 4.347685 5.923997 9.469617 47 H 9.689433 8.460518 8.859889 10.691167 13.301852 48 H 7.841327 7.199067 6.451513 8.004075 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127403 0.000000 43 H 10.431396 7.514649 0.000000 44 H 5.501792 4.169017 9.341491 0.000000 45 H 11.600503 9.311803 2.266638 10.393265 0.000000 46 H 8.400472 8.025113 4.774357 7.657034 4.295509 47 H 13.147505 11.272983 4.702306 11.668667 2.461120 48 H 10.446403 10.258443 6.322363 9.332971 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894092 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909050856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000804 -0.000003169 -0.000001983 2 9 0.000000480 -0.000002417 -0.000000142 3 9 -0.000000344 0.000001279 0.000000696 4 8 -0.000000353 0.000001425 0.000000692 5 7 -0.000000015 -0.000001120 0.000003025 6 7 0.000000182 -0.000000224 -0.000001618 7 7 -0.000000189 0.000000202 0.000004119 8 7 -0.000000159 -0.000001263 0.000005248 9 7 -0.000000430 0.000002760 -0.000001267 10 6 -0.000000031 -0.000000029 0.000000329 11 6 0.000000148 -0.000000424 -0.000001546 12 6 0.000000198 -0.000001300 0.000001498 13 6 -0.000000210 0.000000340 0.000000379 14 6 -0.000000058 0.000000992 -0.000002755 15 6 0.000000290 -0.000001056 -0.000001661 16 6 0.000000259 -0.000000858 0.000000190 17 6 -0.000000409 0.000001941 0.000000789 18 6 0.000000317 -0.000001129 -0.000001675 19 6 0.000000146 -0.000000616 0.000000312 20 6 -0.000000523 0.000002275 0.000000797 21 6 0.000000332 -0.000002119 0.000003988 22 6 0.000000730 -0.000002757 -0.000001941 23 6 -0.000000254 0.000000958 0.000000632 24 6 0.000000117 -0.000000306 -0.000001662 25 6 -0.000000374 0.000000150 0.000005326 26 6 0.000000435 -0.000001112 -0.000002029 27 6 -0.000000203 0.000001324 -0.000001162 28 6 0.000000238 -0.000000268 -0.000002102 29 6 -0.000000236 0.000002083 -0.000000911 30 6 -0.000000036 0.000001309 -0.000001474 31 6 -0.000000720 0.000002000 -0.000001139 32 1 0.000000442 -0.000001429 -0.000001925 33 1 0.000000201 -0.000001438 0.000001604 34 1 0.000000492 -0.000002599 0.000001022 35 1 -0.000000273 0.000002014 -0.000002400 36 1 -0.000000134 0.000001476 -0.000002659 37 1 0.000000116 0.000000668 -0.000004019 38 1 -0.000000422 0.000001550 0.000001885 39 1 -0.000000673 0.000002907 0.000000865 40 1 0.000000333 -0.000001607 0.000000143 41 1 -0.000000824 0.000003487 0.000001053 42 1 0.000000408 -0.000003149 0.000003478 43 1 0.000000925 -0.000003725 -0.000002120 44 1 -0.000000602 0.000001039 0.000006245 45 1 0.000000648 -0.000002373 -0.000002482 46 1 -0.000000385 0.000001941 -0.000000789 47 1 0.000000315 -0.000000981 -0.000002286 48 1 -0.000000702 0.000003349 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000053 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.27D-11 DEPred=-4.29D-11 R=-2.97D-01 Trust test=-2.97D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.82225839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87572 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11558 -0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 0.00001 0.00001 -2.90085 D6 -0.82199 0.00000 0.00000 0.00001 0.00001 -0.82198 D7 1.30000 -0.00000 0.00000 0.00001 0.00001 1.30001 D8 3.02897 -0.00000 0.00000 -0.00001 -0.00001 3.02895 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01978 -0.00000 0.00000 -0.00001 -0.00001 -1.01979 D11 1.05768 -0.00000 0.00000 -0.00001 -0.00001 1.05767 D12 3.12695 -0.00000 0.00000 -0.00001 -0.00001 3.12693 D13 1.96666 -0.00000 0.00000 -0.00003 -0.00003 1.96663 D14 -2.23905 -0.00000 0.00000 -0.00003 -0.00003 -2.23908 D15 -0.16979 -0.00000 0.00000 -0.00003 -0.00003 -0.16982 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 0.00000 0.00000 0.00001 0.00001 -3.01908 D19 0.12977 -0.00000 0.00000 0.00001 0.00001 0.12978 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92973 -0.00000 0.00000 -0.00001 -0.00001 -0.92973 D31 1.22381 -0.00000 0.00000 -0.00001 -0.00001 1.22381 D32 -3.00989 -0.00000 0.00000 -0.00001 -0.00001 -3.00990 D33 -2.99582 -0.00000 0.00000 -0.00001 -0.00001 -2.99583 D34 -0.84228 -0.00000 0.00000 -0.00001 -0.00001 -0.84229 D35 1.20720 -0.00000 0.00000 -0.00001 -0.00001 1.20719 D36 1.16422 0.00000 0.00000 -0.00001 -0.00001 1.16421 D37 -2.96543 -0.00000 0.00000 -0.00001 -0.00001 -2.96544 D38 -0.91595 -0.00000 0.00000 -0.00001 -0.00001 -0.91596 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04300 D49 0.09973 -0.00000 0.00000 -0.00001 -0.00001 0.09972 D50 1.18182 -0.00000 0.00000 -0.00000 -0.00000 1.18181 D51 -1.95864 -0.00000 0.00000 -0.00001 -0.00001 -1.95865 D52 -0.93701 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20572 -0.00000 0.00000 -0.00001 -0.00001 2.20571 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08751 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06344 D58 3.11856 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12914 D61 1.05286 -0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03936 D63 1.86188 -0.00000 0.00000 -0.00001 -0.00001 1.86188 D64 -1.28327 -0.00000 0.00000 -0.00001 -0.00001 -1.28328 D65 -2.25645 -0.00000 0.00000 -0.00001 -0.00001 -2.25646 D66 0.88158 -0.00000 0.00000 -0.00001 -0.00001 0.88157 D67 -0.17301 -0.00000 0.00000 -0.00001 -0.00001 -0.17301 D68 2.96503 -0.00000 0.00000 -0.00001 -0.00001 2.96502 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12671 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 -0.00000 0.00000 -0.00000 -0.00000 -2.95750 D90 0.18416 -0.00000 0.00000 -0.00000 -0.00000 0.18415 D91 0.19219 -0.00000 0.00000 -0.00000 -0.00000 0.19218 D92 -2.94935 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.292182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758497 -1.549733 2.613176 2 9 0 -3.555819 -0.925818 1.739873 3 9 0 -6.938331 -0.987071 -1.492603 4 8 0 -0.783342 0.307747 -1.220926 5 7 0 -2.204920 2.004747 0.785089 6 7 0 1.569481 -1.036492 0.238558 7 7 0 -1.995501 2.742891 -0.324544 8 7 0 -3.831144 3.466023 0.764856 9 7 0 8.697616 0.778719 -1.731889 10 6 0 -1.506804 -0.179084 -0.116085 11 6 0 -0.867416 -1.537297 0.291570 12 6 0 -1.388700 0.834279 1.047793 13 6 0 -2.976209 -0.397388 -0.489818 14 6 0 -0.783717 -2.490923 -0.902925 15 6 0 0.499042 -1.348808 0.899846 16 6 0 -3.934696 -0.765148 0.452703 17 6 0 -3.419973 -0.236678 -1.803077 18 6 0 2.669545 -0.932265 1.066365 19 6 0 -5.270000 -0.969443 0.151996 20 6 0 -4.751607 -0.432603 -2.158592 21 6 0 -3.308025 2.438322 1.413170 22 6 0 2.416840 -1.173138 2.389469 23 6 0 -5.651461 -0.795728 -1.169809 24 6 0 3.974376 -0.574138 0.479061 25 6 0 -2.994524 3.608083 -0.292215 26 6 0 5.158486 -0.666088 1.222933 27 6 0 4.034990 -0.132647 -0.849053 28 6 0 6.375846 -0.316995 0.660344 29 6 0 5.247873 0.217458 -1.423073 30 6 0 6.421646 0.126928 -0.666882 31 6 0 7.682363 0.487949 -1.256678 32 1 0 -1.519048 -1.968837 1.058470 33 1 0 -0.344532 1.144808 1.133357 34 1 0 -1.720198 0.407367 1.994192 35 1 0 -0.125941 -2.073273 -1.665864 36 1 0 -1.773968 -2.651222 -1.335267 37 1 0 -0.383400 -3.454961 -0.582185 38 1 0 -1.027212 1.242363 -1.341057 39 1 0 -2.694774 0.040940 -2.558908 40 1 0 -5.980316 -1.250677 0.919175 41 1 0 -5.092922 -0.308866 -3.179144 42 1 0 -3.676256 1.985155 2.323120 43 1 0 3.096223 -1.142877 3.228381 44 1 0 -3.115932 4.364887 -1.053804 45 1 0 5.135645 -1.023998 2.246408 46 1 0 3.118276 -0.065571 -1.422794 47 1 0 7.289919 -0.391360 1.238448 48 1 0 5.291623 0.561279 -2.450384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445813 0.000000 3 F 8.741577 4.679107 0.000000 4 O 4.530765 4.239651 6.295574 0.000000 5 N 4.975747 3.365227 6.045166 2.987439 0.000000 6 N 2.561234 5.341807 8.682294 3.077799 4.877903 7 N 5.885688 4.489525 6.301472 2.864046 1.349073 8 N 7.045488 4.507186 5.880542 4.817379 2.186400 9 N 9.345100 12.849329 15.737157 9.506391 11.256270 10 C 3.802517 2.863679 5.661194 1.407507 2.463452 11 C 2.834361 3.114322 6.351538 2.387237 3.818187 12 C 3.569928 2.876338 6.369406 2.406404 1.450939 13 C 4.990441 2.363622 4.129372 2.416693 2.826752 14 C 3.953129 4.137449 6.363063 2.816679 5.008020 15 C 1.744473 4.162507 7.821073 2.981000 4.309398 16 C 5.225827 1.351358 3.585427 3.726013 3.282518 17 C 6.219889 3.611906 3.610862 2.754474 3.633036 18 C 2.534955 6.261695 9.942968 4.323397 5.697856 19 C 6.537348 2.337022 2.342722 4.862739 4.317561 20 C 7.374211 4.107456 2.352177 4.144209 4.592554 21 C 5.820755 3.389037 5.775461 4.225143 1.341385 22 C 1.715217 6.012969 10.130366 5.046695 5.833836 23 C 7.481113 3.588159 1.340464 4.991878 4.852106 24 C 3.980968 7.643112 11.097078 5.128699 6.702835 25 C 7.009245 5.000069 6.173328 4.079712 2.086802 26 C 4.698245 8.733487 12.402022 6.498163 7.845050 27 C 4.972983 8.059283 11.025333 4.852685 6.795244 28 C 6.073533 10.008697 13.503758 7.428556 8.890196 29 C 6.290371 9.424241 12.245787 6.035277 7.975870 30 C 6.755829 10.317488 13.431745 7.228520 8.947181 31 C 8.189495 11.716433 14.696803 8.467698 10.209204 32 H 2.789259 2.387601 6.069635 3.304503 4.041599 33 H 3.266050 3.868813 7.410719 2.536903 2.078900 34 H 3.218277 2.282885 6.428928 3.350315 2.061191 35 H 4.400739 4.967873 6.900617 2.509861 5.192260 36 H 4.818387 3.950759 5.428148 3.122485 5.134167 37 H 3.891548 4.674694 7.063035 3.837436 5.915723 38 H 5.159506 4.537289 6.319388 0.973350 2.547297 39 H 6.419173 4.489492 4.494617 2.348395 3.908812 40 H 6.954902 2.580167 2.608440 5.832431 4.986921 41 H 8.326453 5.190380 2.590350 4.773606 5.422961 42 H 5.678609 2.971270 5.833953 4.872670 2.128557 43 H 2.451321 6.820003 11.090728 6.078788 6.631691 44 H 7.964965 5.999140 6.591413 4.682872 3.127576 45 H 4.423838 8.706765 12.639717 6.987871 8.074195 46 H 4.905135 7.435458 10.098979 3.924633 6.123511 47 H 6.774302 10.870469 14.500227 8.468460 9.803000 48 H 7.116547 9.901866 12.364728 6.203309 8.291564 6 7 8 9 10 6 N 0.000000 7 N 5.225889 0.000000 8 N 7.050985 2.253730 0.000000 9 N 7.614983 10.962725 13.054699 0.000000 10 C 3.213169 2.969885 4.411963 10.375857 0.000000 11 C 2.488390 4.469025 5.834458 10.047296 1.555552 12 C 3.592420 2.427822 3.601620 10.462480 1.547729 13 C 4.647826 3.294003 4.151032 11.798482 1.531824 14 C 2.992640 5.403310 6.895906 10.063470 2.546875 15 C 1.296411 4.946098 6.476985 8.869556 2.534520 16 C 5.515020 4.083005 4.243934 12.912447 2.561572 17 C 5.450012 3.618427 4.524748 12.160266 2.551367 18 C 1.380677 6.099513 7.854605 6.862604 4.405379 19 C 6.840358 4.973013 4.703113 14.202092 3.854631 20 C 6.787280 4.587332 4.959142 13.510403 3.842506 21 C 6.102795 2.198893 1.322927 12.521226 3.526163 22 C 2.315838 6.493835 7.949747 7.761668 4.760349 23 C 7.360942 5.157745 5.021852 14.446135 4.320736 24 C 2.460718 6.876620 8.793789 5.387720 5.527532 25 C 6.533295 1.321987 1.355549 12.115449 4.072710 26 C 3.739939 8.074364 9.904424 4.831552 6.815881 27 C 2.842282 6.701541 8.799499 4.832192 5.590249 28 C 4.878188 8.967294 10.885991 3.509129 7.921997 29 C 4.226580 7.749261 9.887809 3.508719 6.891381 30 C 5.071181 8.820931 10.877460 2.595980 7.953449 31 C 6.475104 9.980716 12.063017 1.158064 9.283678 32 H 3.328743 4.933570 5.913519 10.941453 2.140782 33 H 3.036805 2.721221 4.204794 9.492319 2.159785 34 H 3.998620 3.302576 3.914428 11.070340 2.200621 35 H 2.752489 5.337586 7.093711 9.273262 2.810080 36 H 4.032732 5.492458 6.786986 11.026146 2.769340 37 H 3.215020 6.409260 7.848661 10.085174 3.494375 38 H 3.798839 2.054865 4.152297 9.743716 1.936769 39 H 5.212538 3.575179 4.906112 11.446172 2.725265 40 H 7.583439 5.777039 5.185558 15.052850 4.715122 41 H 7.523147 5.201536 5.603303 13.908859 4.717988 42 H 6.402618 3.226333 2.155260 13.077130 3.916654 43 H 3.358764 7.324488 8.677519 7.724793 5.770807 44 H 7.266236 2.101917 2.151048 12.364478 4.910833 45 H 4.092571 8.464779 10.136991 5.635981 7.100520 46 H 2.470131 5.936694 8.096445 5.651319 4.807468 47 H 5.842891 9.923986 11.780566 3.489069 8.902930 48 H 4.861854 7.898152 10.099514 3.487736 7.226044 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521303 2.530106 0.000000 14 C 1.530760 3.902342 3.059505 0.000000 15 C 1.507560 2.889866 3.861831 2.489956 0.000000 16 C 3.167078 3.065027 1.393661 3.839882 4.494289 17 C 3.548902 3.660667 1.395495 3.583538 4.888897 18 C 3.671031 4.426102 5.880676 4.269957 2.216375 19 C 4.441248 4.372683 2.449622 4.853298 5.829670 20 C 4.723408 4.816123 2.436818 4.643009 6.145144 21 C 4.797927 2.527897 3.431139 6.002823 5.394406 22 C 3.914093 4.506878 6.162553 4.777026 2.434704 23 C 5.056939 5.074033 2.788912 5.161380 6.512915 24 C 4.940221 5.574018 7.020015 5.312570 3.585404 25 C 5.598243 3.473943 4.010384 6.516020 6.180355 26 C 6.159378 6.719183 8.317390 6.569556 4.720265 27 C 5.225672 5.826609 7.025386 5.365101 4.128029 28 C 7.354589 7.858990 9.422859 7.643894 5.971501 29 C 6.589076 7.108428 8.299671 6.632191 5.513668 30 C 7.537818 8.027575 9.414135 7.669819 6.301561 31 C 8.921738 9.365613 10.722736 8.981833 7.721682 32 H 1.094982 2.806165 2.643854 2.158785 2.117141 33 H 2.859318 1.092719 3.455255 4.190211 2.642776 34 H 2.721741 1.089870 2.897500 4.203614 3.034266 35 H 2.160695 4.172810 3.509374 1.090494 2.738306 36 H 2.170084 4.239825 2.690713 1.092343 3.443630 37 H 2.162210 4.697343 4.009980 1.092015 2.722315 38 H 3.227617 2.450267 2.685514 3.766786 3.750369 39 H 3.735679 3.917079 2.133653 3.578373 4.908651 40 H 5.159242 5.044454 3.426079 5.644723 6.480130 41 H 5.604445 5.735419 3.423563 5.339644 6.999265 42 H 4.942110 2.860750 3.752226 6.229722 5.529389 43 H 4.948824 5.364573 7.159273 5.825706 3.494257 44 H 6.457680 4.457043 4.797589 7.243212 7.037833 45 H 6.334162 6.888900 8.583807 6.863600 4.839092 46 H 4.581568 5.217889 6.174407 4.623651 3.728504 47 H 8.291674 8.766810 10.410587 8.612621 6.866393 48 H 7.060885 7.545759 8.551019 6.972828 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634795 6.767553 0.000000 19 C 1.383907 2.789598 7.992111 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402563 4.184782 6.871133 4.129500 4.804542 22 C 6.652783 7.247261 1.368387 8.008451 8.521730 23 C 2.362364 2.386022 8.617323 1.386672 1.385383 24 C 7.911422 7.745866 1.475047 9.258603 9.117019 25 C 4.534752 4.152818 7.385268 5.131165 4.785170 26 C 9.126282 9.106651 2.508025 10.487719 10.473737 27 C 8.100032 7.516479 2.484482 9.396018 8.888709 28 C 10.322365 10.101137 3.778899 11.675180 11.479546 29 C 9.423568 8.688050 3.763899 10.701179 10.047546 30 C 10.454812 9.913658 4.266649 11.771456 11.286268 31 C 11.808823 11.139368 5.704549 13.109999 12.500579 32 H 2.766076 3.847382 4.314957 3.986242 4.812374 33 H 4.123166 4.470961 3.661064 5.449161 5.722540 34 H 2.941935 4.209904 4.682448 4.229703 5.209665 35 H 4.550399 3.773931 4.072065 5.566363 4.932683 36 H 3.379771 2.959426 5.335490 4.154825 3.803481 37 H 4.573597 4.590065 4.289776 5.531336 5.540843 38 H 3.962466 2.850672 4.918404 5.012240 4.164732 39 H 3.355144 1.083635 6.547187 3.873198 2.148269 40 H 2.153577 3.872235 8.656971 1.082684 3.413447 41 H 3.839270 2.167378 8.869548 3.400619 1.083205 42 H 3.336079 4.693371 7.096477 3.997931 5.204583 43 H 7.568414 8.282366 2.213758 8.915599 9.545282 44 H 5.408992 4.672071 8.125681 5.877843 5.187668 45 H 9.249619 9.498253 2.735427 10.614470 10.840273 46 H 7.331529 6.551534 2.673655 8.582548 7.912723 47 H 11.258290 11.134478 4.655109 12.620068 12.511592 48 H 9.762801 8.771981 4.633949 10.984688 10.096506 21 22 23 24 25 21 C 0.000000 22 C 6.838850 0.000000 23 C 4.756317 8.826572 0.000000 24 C 7.936047 2.536608 9.768552 0.000000 25 C 2.091640 7.702879 5.217569 8.164032 0.000000 26 C 9.019720 3.022338 11.072351 1.401398 9.329297 27 C 8.102308 3.766836 9.714416 1.400883 7.982305 28 C 10.096329 4.404155 12.175169 2.421992 10.203795 29 C 9.283313 4.948129 10.949254 2.422093 8.984002 30 C 10.214482 5.202877 12.118751 2.791739 10.046047 31 C 11.476962 6.616595 13.395754 4.229655 11.165185 32 H 4.769622 4.230355 4.839241 5.697245 5.924813 33 H 3.245575 3.817835 6.101946 4.694236 3.888758 34 H 2.642643 4.446270 5.187791 5.973872 4.134749 35 H 6.321439 4.870493 5.692939 4.864227 6.511028 36 H 5.984203 5.798384 4.301765 6.375698 6.461935 37 H 6.875001 4.677476 5.930370 5.330628 7.535823 38 H 3.770702 5.622540 5.056364 5.623912 3.250695 39 H 4.679842 7.217272 3.372181 7.354261 4.237010 40 H 4.581908 8.525256 2.163095 9.987357 5.830091 41 H 5.641121 9.388980 2.141594 9.781039 5.299068 42 H 1.081186 6.863311 4.882141 8.275429 3.152559 43 H 7.558728 1.079931 9.797273 2.941662 8.489017 44 H 3.136003 8.552041 5.751026 8.775883 1.080514 45 H 9.163923 2.726648 11.317433 2.162044 9.695381 46 H 7.457179 4.031385 8.803716 2.146765 7.220822 47 H 10.970598 5.067832 13.169758 3.406303 11.140388 48 H 9.612714 5.890395 11.101010 3.406752 9.088506 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805414 6.152850 8.075669 7.531876 8.391882 33 H 5.794012 4.974139 6.893772 6.218546 7.075176 34 H 7.004529 6.441881 8.237097 7.763233 8.570273 35 H 6.184697 4.663320 7.125236 5.846732 6.979236 36 H 7.651409 6.350088 8.709222 7.585730 8.679455 37 H 6.461328 5.534542 7.555006 6.775322 7.690628 38 H 6.962692 5.268643 7.825756 6.358762 7.562022 39 H 8.745051 6.945752 9.631607 8.025393 9.311083 40 H 11.158266 10.231469 12.394091 11.563467 12.578634 41 H 11.162314 9.422269 12.094394 10.502041 11.793501 42 H 9.289358 8.602969 10.445548 9.838639 10.693959 43 H 2.915832 4.304336 4.246507 5.302465 5.276734 44 H 9.947876 8.450172 10.721575 9.342953 10.443916 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801105 0.000000 33 H 8.400880 3.328645 0.000000 34 H 9.949010 2.561715 1.782501 0.000000 35 H 8.227812 3.061641 4.270769 4.700132 0.000000 36 H 9.964074 2.502121 4.748393 4.521411 1.777446 37 H 9.003222 2.487972 4.909426 4.831389 1.774742 38 H 8.742594 4.038742 2.568714 3.507326 3.451264 39 H 10.468075 4.301972 4.513866 4.670631 3.444754 40 H 13.943670 4.520848 6.127502 4.696102 6.452348 41 H 12.943674 5.786662 6.577084 6.217047 5.483981 42 H 12.003117 4.678349 3.636221 2.534517 6.707278 43 H 6.618763 5.166377 4.632648 5.208107 5.933094 44 H 11.474972 6.864969 4.778414 5.186552 7.124925 45 H 4.587305 6.825602 5.997911 7.008209 6.640115 46 H 4.600529 5.593198 4.471015 5.942247 3.822943 47 H 2.674482 8.950906 7.788177 9.076966 8.139953 48 H 2.673190 8.068381 6.704473 8.303227 6.075059 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964553 4.801586 0.000000 39 H 3.097244 4.633704 2.389005 0.000000 40 H 4.973670 6.199872 5.988083 4.955817 0.000000 41 H 4.461163 6.230707 4.723862 2.501633 4.297755 42 H 6.204715 6.991321 4.582071 5.345791 4.213118 43 H 6.842569 5.654548 6.600897 8.272230 9.366302 44 H 7.148837 8.296937 3.767681 4.597741 6.605445 45 H 7.951038 6.661109 7.482452 9.248817 11.197210 46 H 5.534194 4.945333 4.347694 5.923990 9.469618 47 H 9.689429 8.460507 8.859884 10.691160 13.301860 48 H 7.841316 7.199044 6.451523 8.004066 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127347 0.000000 43 H 10.431397 7.514690 0.000000 44 H 5.501774 4.169017 9.341490 0.000000 45 H 11.600500 9.311847 2.266637 10.393267 0.000000 46 H 8.400461 8.025150 4.774359 7.657053 4.295509 47 H 13.147497 11.273036 4.702307 11.668677 2.461119 48 H 10.446388 10.258490 6.322365 9.332998 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894097 0.0617286 0.0598151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909044703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3200 624. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000003146 -0.000001994 2 9 0.000000477 -0.000002412 -0.000000078 3 9 -0.000000271 0.000001278 0.000000723 4 8 -0.000000310 0.000001408 0.000000679 5 7 -0.000000075 -0.000001169 0.000002885 6 7 0.000000391 -0.000000198 -0.000001480 7 7 -0.000000358 0.000000073 0.000003570 8 7 0.000000153 -0.000001174 0.000005316 9 7 -0.000000397 0.000002793 -0.000001276 10 6 0.000000204 -0.000000046 0.000000316 11 6 0.000000137 -0.000000397 -0.000001515 12 6 0.000000302 -0.000001394 0.000001497 13 6 -0.000000153 0.000000418 0.000000372 14 6 -0.000000069 0.000000939 -0.000002785 15 6 0.000000197 -0.000001085 -0.000001637 16 6 0.000000152 -0.000000919 0.000000415 17 6 -0.000000613 0.000001951 0.000000522 18 6 0.000000440 -0.000001069 -0.000001753 19 6 0.000000004 -0.000000588 0.000000170 20 6 -0.000000536 0.000002237 0.000000888 21 6 0.000000160 -0.000001928 0.000004236 22 6 0.000000832 -0.000002740 -0.000002104 23 6 -0.000000191 0.000000992 0.000000564 24 6 0.000000037 -0.000000327 -0.000001645 25 6 -0.000000360 0.000000112 0.000005557 26 6 0.000000236 -0.000001129 -0.000002095 27 6 -0.000000258 0.000001276 -0.000001013 28 6 0.000000213 -0.000000327 -0.000001887 29 6 -0.000000434 0.000002071 -0.000000940 30 6 -0.000000028 0.000001333 -0.000001517 31 6 -0.000000540 0.000002028 -0.000001227 32 1 0.000000414 -0.000001421 -0.000001921 33 1 0.000000205 -0.000001404 0.000001625 34 1 0.000000436 -0.000002652 0.000001058 35 1 -0.000000256 0.000002041 -0.000002409 36 1 -0.000000146 0.000001471 -0.000002665 37 1 0.000000116 0.000000689 -0.000004020 38 1 -0.000000469 0.000001574 0.000001908 39 1 -0.000000624 0.000002876 0.000000892 40 1 0.000000363 -0.000001593 0.000000172 41 1 -0.000000797 0.000003464 0.000001095 42 1 0.000000418 -0.000003139 0.000003545 43 1 0.000000943 -0.000003710 -0.000002126 44 1 -0.000000587 0.000000984 0.000006260 45 1 0.000000667 -0.000002390 -0.000002506 46 1 -0.000000343 0.000001958 -0.000000781 47 1 0.000000372 -0.000000996 -0.000002284 48 1 -0.000000688 0.000003390 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000083 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 1.23D-11 DEPred=-1.29D-11 R=-9.50D-01 Trust test=-9.50D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.23395564D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84888 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92740 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11378 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90085 0.00000 0.00000 -0.00001 -0.00001 -2.90086 D6 -0.82198 -0.00000 0.00000 -0.00002 -0.00002 -0.82200 D7 1.30001 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02895 0.00000 0.00000 0.00003 0.00003 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01979 0.00000 0.00000 0.00003 0.00003 -1.01976 D11 1.05767 0.00000 0.00000 0.00003 0.00003 1.05770 D12 3.12693 0.00000 0.00000 0.00003 0.00003 3.12696 D13 1.96663 0.00000 0.00000 0.00007 0.00007 1.96671 D14 -2.23908 0.00000 0.00000 0.00008 0.00008 -2.23901 D15 -0.16982 0.00000 0.00000 0.00007 0.00007 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01908 -0.00000 0.00000 -0.00004 -0.00004 -3.01911 D19 0.12978 -0.00000 0.00000 -0.00004 -0.00004 0.12975 D20 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00000 0.00001 0.00001 -0.92972 D31 1.22381 0.00000 0.00000 0.00001 0.00001 1.22382 D32 -3.00990 -0.00000 0.00000 0.00001 0.00001 -3.00989 D33 -2.99583 0.00000 0.00000 0.00001 0.00001 -2.99581 D34 -0.84229 0.00000 0.00000 0.00001 0.00001 -0.84227 D35 1.20719 0.00000 0.00000 0.00001 0.00001 1.20720 D36 1.16421 0.00000 0.00000 0.00001 0.00001 1.16422 D37 -2.96544 0.00000 0.00000 0.00001 0.00001 -2.96542 D38 -0.91596 -0.00000 0.00000 0.00001 0.00001 -0.91595 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04300 0.00000 0.00000 0.00001 0.00001 -3.04299 D49 0.09972 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18181 -0.00000 0.00000 0.00001 0.00001 1.18182 D51 -1.95865 -0.00000 0.00000 0.00001 0.00001 -1.95864 D52 -0.93701 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20571 0.00000 0.00000 0.00002 0.00002 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08751 D57 -1.06344 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D59 1.02634 0.00000 0.00000 0.00000 0.00000 1.02634 D60 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05286 D62 -1.03936 -0.00000 0.00000 0.00000 0.00000 -1.03936 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86187 D64 -1.28328 0.00000 0.00000 0.00000 0.00000 -1.28327 D65 -2.25646 -0.00000 0.00000 -0.00000 -0.00000 -2.25646 D66 0.88157 0.00000 0.00000 0.00000 0.00000 0.88158 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17301 D68 2.96502 0.00000 0.00000 0.00000 0.00000 2.96502 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13592 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12671 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95750 -0.00000 0.00000 0.00002 0.00002 -2.95748 D90 0.18415 0.00000 0.00000 0.00002 0.00002 0.18417 D91 0.19218 0.00000 0.00000 0.00002 0.00002 0.19220 D92 -2.94935 0.00000 0.00000 0.00002 0.00002 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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 0.000031 0.000004 NO Predicted change in Energy=-5.159847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549739 2.613165 2 9 0 -3.555817 -0.925792 1.739876 3 9 0 -6.938342 -0.987088 -1.492585 4 8 0 -0.783351 0.307731 -1.220953 5 7 0 -2.204908 2.004744 0.785071 6 7 0 1.569477 -1.036497 0.238551 7 7 0 -1.995524 2.742866 -0.324583 8 7 0 -3.831082 3.466075 0.764908 9 7 0 8.697615 0.778743 -1.731861 10 6 0 -1.506807 -0.179093 -0.116104 11 6 0 -0.867420 -1.537305 0.291553 12 6 0 -1.388689 0.834274 1.047768 13 6 0 -2.976216 -0.397396 -0.489825 14 6 0 -0.783718 -2.490933 -0.902941 15 6 0 0.499036 -1.348816 0.899834 16 6 0 -3.934698 -0.765139 0.452706 17 6 0 -3.419985 -0.236707 -1.803086 18 6 0 2.669537 -0.932267 1.066362 19 6 0 -5.270004 -0.969436 0.152008 20 6 0 -4.751620 -0.432636 -2.158592 21 6 0 -3.307962 2.438366 1.413208 22 6 0 2.416827 -1.173140 2.389465 23 6 0 -5.651470 -0.795742 -1.169799 24 6 0 3.974369 -0.574136 0.479065 25 6 0 -2.994516 3.608092 -0.292210 26 6 0 5.158477 -0.666101 1.222937 27 6 0 4.034985 -0.132624 -0.849042 28 6 0 6.375839 -0.317002 0.660355 29 6 0 5.247871 0.217486 -1.423055 30 6 0 6.421642 0.126942 -0.666865 31 6 0 7.682360 0.487967 -1.256654 32 1 0 -1.519055 -1.968844 1.058452 33 1 0 -0.344520 1.144799 1.133323 34 1 0 -1.720179 0.407365 1.994172 35 1 0 -0.125938 -2.073283 -1.665877 36 1 0 -1.773968 -2.651231 -1.335286 37 1 0 -0.383403 -3.454970 -0.582198 38 1 0 -1.027231 1.242343 -1.341093 39 1 0 -2.694787 0.040896 -2.558924 40 1 0 -5.980317 -1.250657 0.919195 41 1 0 -5.092940 -0.308916 -3.179144 42 1 0 -3.676160 1.985225 2.323185 43 1 0 3.096207 -1.142876 3.228379 44 1 0 -3.115941 4.364888 -1.053805 45 1 0 5.135634 -1.024028 2.246405 46 1 0 3.118273 -0.065537 -1.422783 47 1 0 7.289911 -0.391379 1.238459 48 1 0 5.291622 0.561323 -2.450360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445798 0.000000 3 F 8.741560 4.679107 0.000000 4 O 4.530773 4.239653 6.295574 0.000000 5 N 4.975737 3.365212 6.045177 2.987442 0.000000 6 N 2.561234 5.341804 8.682296 3.077808 4.877890 7 N 5.885692 4.489494 6.301447 2.864040 1.349073 8 N 7.045463 4.507198 5.880646 4.817411 2.186399 9 N 9.345099 12.849318 15.737171 9.506397 11.256244 10 C 3.802515 2.863680 5.661195 1.407507 2.463454 11 C 2.834360 3.114332 6.351533 2.387237 3.818186 12 C 3.569920 2.876332 6.369411 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416694 2.826756 14 C 3.953129 4.137472 6.363068 2.816674 5.008021 15 C 1.744472 4.162505 7.821068 2.981007 4.309391 16 C 5.225814 1.351358 3.585428 3.726014 3.282513 17 C 6.219881 3.611907 3.610861 2.754475 3.633053 18 C 2.534955 6.261684 9.942965 4.323406 5.697840 19 C 6.537332 2.337022 2.342722 4.862740 4.317561 20 C 7.374199 4.107457 2.352176 4.144210 4.592572 21 C 5.820725 3.389056 5.775554 4.225171 1.341384 22 C 1.715218 6.012954 10.130356 5.046705 5.833820 23 C 7.481098 3.588159 1.340464 4.991879 4.852115 24 C 3.980968 7.643102 11.097080 5.128708 6.702815 25 C 7.009238 5.000054 6.173357 4.079730 2.086802 26 C 4.698244 8.733475 12.402021 6.498174 7.845036 27 C 4.972982 8.059273 11.025342 4.852689 6.795214 28 C 6.073533 10.008685 13.503762 7.428567 8.890179 29 C 6.290370 9.424231 12.245800 6.035281 7.975840 30 C 6.755829 10.317477 13.431755 7.228528 8.947157 31 C 8.189494 11.716421 14.696816 8.467705 10.209179 32 H 2.789258 2.387613 6.069622 3.304503 4.041600 33 H 3.266050 3.868809 7.410724 2.536901 2.078901 34 H 3.218256 2.282880 6.428934 3.350314 2.061191 35 H 4.400738 4.967893 6.900630 2.509856 5.192260 36 H 4.818387 3.950791 5.428156 3.122475 5.134172 37 H 3.891549 4.674717 7.063036 3.837433 5.915724 38 H 5.159520 4.537282 6.319379 0.973350 2.547302 39 H 6.419167 4.489492 4.494617 2.348395 3.908834 40 H 6.954884 2.580166 2.608440 5.832432 4.986916 41 H 8.326442 5.190380 2.590350 4.773607 5.422983 42 H 5.678566 2.971321 5.834087 4.872704 2.128558 43 H 2.451322 6.819984 11.090714 6.078798 6.631673 44 H 7.964963 5.999120 6.591428 4.682888 3.127575 45 H 4.423837 8.706752 12.639712 6.987885 8.074188 46 H 4.905134 7.435451 10.098992 3.924631 6.123475 47 H 6.774302 10.870457 14.500230 8.468472 9.802987 48 H 7.116545 9.901857 12.364746 6.203310 8.291529 6 7 8 9 10 6 N 0.000000 7 N 5.225891 0.000000 8 N 7.050975 2.253730 0.000000 9 N 7.614983 10.962729 13.054649 0.000000 10 C 3.213168 2.969874 4.411994 10.375853 0.000000 11 C 2.488390 4.469016 5.834482 10.047297 1.555552 12 C 3.592403 2.427822 3.601621 10.462454 1.547728 13 C 4.647828 3.293980 4.151091 11.798486 1.531824 14 C 2.992643 5.403297 6.895948 10.063476 2.546876 15 C 1.296412 4.946098 6.476983 8.869556 2.534520 16 C 5.515020 4.082973 4.243982 12.912445 2.561572 17 C 5.450016 3.618413 4.524842 12.160281 2.551368 18 C 1.380676 6.099519 7.854575 6.862603 4.405377 19 C 6.840358 4.972982 4.703180 14.202094 3.854631 20 C 6.787283 4.587316 4.959253 13.510420 3.842506 21 C 6.102778 2.198893 1.322927 12.521169 3.526194 22 C 2.315837 6.493843 7.949709 7.761667 4.760348 23 C 7.360944 5.157720 5.021951 14.446146 4.320736 24 C 2.460717 6.876625 8.793753 5.387719 5.527529 25 C 6.533295 1.321987 1.355548 12.115434 4.072721 26 C 3.739937 8.074380 9.904386 4.831552 6.815880 27 C 2.842283 6.701533 8.799460 4.832191 5.590243 28 C 4.878187 8.967308 10.885948 3.509130 7.921996 29 C 4.226581 7.749255 9.887766 3.508718 6.891376 30 C 5.071181 8.820936 10.877415 2.595980 7.953446 31 C 6.475104 9.980720 12.062968 1.158064 9.283675 32 H 3.328744 4.933560 5.913543 10.941454 2.140781 33 H 3.036783 2.721236 4.204780 9.492285 2.159785 34 H 3.998597 3.302576 3.914424 11.070306 2.200620 35 H 2.752491 5.337575 7.093751 9.273267 2.810080 36 H 4.032735 5.492439 6.787044 11.026152 2.769340 37 H 3.215025 6.409249 7.848698 10.085184 3.494375 38 H 3.798852 2.054860 4.152326 9.743728 1.936768 39 H 5.212542 3.575176 4.906208 11.446190 2.725263 40 H 7.583438 5.777004 5.185612 15.052848 4.715123 41 H 7.523152 5.201526 5.603427 13.908883 4.717988 42 H 6.402594 3.226334 2.155260 13.077052 3.916694 43 H 3.358764 7.324497 8.677468 7.724789 5.770805 44 H 7.266243 2.101917 2.151048 12.364477 4.910841 45 H 4.092568 8.464803 10.136956 5.635981 7.100520 46 H 2.470134 5.936674 8.096408 5.651318 4.807460 47 H 5.842890 9.924007 11.780522 3.489070 8.902930 48 H 4.861855 7.898137 10.099469 3.487735 7.226037 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530761 3.902340 3.059512 0.000000 15 C 1.507560 2.889856 3.861830 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839899 4.494286 17 C 3.548895 3.660674 1.395495 3.583532 4.888894 18 C 3.671031 4.426083 5.880675 4.269960 2.216375 19 C 4.441249 4.372684 2.449622 4.853312 5.829666 20 C 4.723401 4.816130 2.436818 4.643005 6.145140 21 C 4.797949 2.527897 3.431200 6.002861 5.394398 22 C 3.914093 4.506862 6.162548 4.777028 2.434704 23 C 5.056936 5.074037 2.788912 5.161385 6.512910 24 C 4.940221 5.573996 7.020015 5.312574 3.585403 25 C 5.598252 3.473945 4.010401 6.516036 6.180357 26 C 6.159376 6.719166 8.317391 6.569555 4.720264 27 C 5.225674 5.826579 7.025388 5.365112 4.128029 28 C 7.354588 7.858971 9.422861 7.643895 5.971500 29 C 6.589079 7.108398 8.299674 6.632202 5.513669 30 C 7.537819 8.027550 9.414139 7.669825 6.301561 31 C 8.921739 9.365587 10.722739 8.981840 7.721682 32 H 1.094982 2.806168 2.643848 2.158786 2.117140 33 H 2.859315 1.092719 3.455257 4.190204 2.642767 34 H 2.721737 1.089870 2.897501 4.203612 3.034248 35 H 2.160695 4.172804 3.509384 1.090494 2.738306 36 H 2.170084 4.239827 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722316 38 H 3.227618 2.450271 2.685506 3.766780 3.750380 39 H 3.735668 3.917087 2.133652 3.578356 4.908647 40 H 5.159245 5.044453 3.426079 5.644741 6.480125 41 H 5.604435 5.735429 3.423563 5.339634 6.999260 42 H 4.942141 2.860751 3.752310 6.229775 5.529377 43 H 4.948824 5.364557 7.159267 5.825708 3.494257 44 H 6.457687 4.457045 4.797597 7.243225 7.037839 45 H 6.334158 6.888890 8.583807 6.863594 4.839089 46 H 4.581572 5.217853 6.174410 4.623669 3.728506 47 H 8.291673 8.766795 10.410589 8.612619 6.866392 48 H 7.060888 7.545725 8.551022 6.972843 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634790 6.767556 0.000000 19 C 1.383907 2.789598 7.992105 0.000000 20 C 2.756229 1.392130 8.107005 2.428115 0.000000 21 C 3.402617 4.184867 6.871096 4.129570 4.804639 22 C 6.652772 7.247259 1.368387 8.008438 8.521725 23 C 2.362364 2.386021 8.617321 1.386672 1.385383 24 C 7.911417 7.745872 1.475047 9.258600 9.117025 25 C 4.534754 4.152860 7.385261 5.131173 4.785215 26 C 9.126276 9.106657 2.508024 10.487714 10.473742 27 C 8.100030 7.516489 2.484482 9.396020 8.888721 28 C 10.322361 10.101146 3.778898 11.675177 11.479555 29 C 9.423567 8.688063 3.763899 10.701182 10.047561 30 C 10.454809 9.913670 4.266649 11.771457 11.286282 31 C 11.808821 11.139381 5.704548 13.110000 12.500595 32 H 2.766075 3.847367 4.314957 3.986237 4.812357 33 H 4.123165 4.470967 3.661042 5.449162 5.722546 34 H 2.941934 4.209909 4.682420 4.229706 5.209672 35 H 4.550417 3.773934 4.072067 5.566381 4.932689 36 H 3.379796 2.959414 5.335493 4.154847 3.803473 37 H 4.573611 4.590056 4.289781 5.531348 5.540834 38 H 3.962457 2.850667 4.918421 5.012230 4.164726 39 H 3.355144 1.083636 6.547192 3.873198 2.148269 40 H 2.153577 3.872235 8.656963 1.082684 3.413447 41 H 3.839271 2.167378 8.869551 3.400619 1.083205 42 H 3.336170 4.693476 7.096424 3.998046 5.204708 43 H 7.568400 8.282363 2.213757 8.915584 9.545276 44 H 5.408985 4.672103 8.125683 5.877839 5.187701 45 H 9.249611 9.498256 2.735426 10.614462 10.840274 46 H 7.331528 6.551545 2.673655 8.582552 7.912736 47 H 11.258284 11.134487 4.655108 12.620064 12.511600 48 H 9.762801 8.771996 4.633949 10.984694 10.096524 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756407 8.826562 0.000000 24 C 7.936002 2.536607 9.768554 0.000000 25 C 2.091641 7.702869 5.217597 8.164022 0.000000 26 C 9.019673 3.022338 11.072351 1.401398 9.329293 27 C 8.102261 3.766834 9.714424 1.400883 7.982287 28 C 10.096279 4.404154 12.175173 2.421992 10.203789 29 C 9.283263 4.948127 10.949265 2.422092 8.983984 30 C 10.214430 5.202875 12.118759 2.791740 10.046035 31 C 11.476907 6.616593 13.395764 4.229655 11.165170 32 H 4.769647 4.230355 4.839228 5.697245 5.924820 33 H 3.245557 3.817822 6.101950 4.694208 3.888758 34 H 2.642638 4.446242 5.187796 5.973841 4.134747 35 H 6.321472 4.870494 5.692952 4.864230 6.511046 36 H 5.984259 5.798386 4.301773 6.375701 6.461955 37 H 6.875034 4.677480 5.930371 5.330634 7.535838 38 H 3.770726 5.622557 5.056355 5.623928 3.250713 39 H 4.679923 7.217273 3.372181 7.354270 4.237064 40 H 4.581966 8.525240 2.163095 9.987350 5.830090 41 H 5.641224 9.388977 2.141594 9.781049 5.299124 42 H 1.081186 6.863246 4.882270 8.275367 3.152559 43 H 7.558671 1.079931 9.797261 2.941660 8.489002 44 H 3.136003 8.552040 5.751040 8.775884 1.080514 45 H 9.163880 2.726649 11.317428 2.162043 9.695383 46 H 7.457136 4.031383 8.803726 2.146765 7.220799 47 H 10.970547 5.067832 13.169760 3.406303 11.140385 48 H 9.612663 5.890392 11.101024 3.406751 9.088482 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722180 2.455585 2.455115 1.437916 32 H 6.805412 6.152852 8.075668 7.531878 8.391883 33 H 5.793994 4.974097 6.893750 6.218505 7.075143 34 H 7.004502 6.441845 8.237068 7.763196 8.570240 35 H 6.184695 4.663331 7.125236 5.846743 6.979242 36 H 7.651408 6.350098 8.709223 7.585740 8.679461 37 H 6.461327 5.534559 7.555008 6.775339 7.690637 38 H 6.962714 5.268651 7.825777 6.358769 7.562037 39 H 8.745061 6.945765 9.631621 8.025410 9.311100 40 H 11.158257 10.231468 12.394083 11.563467 12.578631 41 H 11.162323 9.422286 12.094408 10.502062 11.793520 42 H 9.289289 8.602910 10.445475 9.838574 10.693887 43 H 2.915832 4.304332 4.246505 5.302460 5.276730 44 H 9.947884 8.450165 10.721583 9.342946 10.443917 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400846 3.328650 0.000000 34 H 9.948976 2.561717 1.782501 0.000000 35 H 8.227818 3.061642 4.270755 4.700125 0.000000 36 H 9.964080 2.502122 4.748389 4.521415 1.777446 37 H 9.003232 2.487973 4.909420 4.831386 1.774742 38 H 8.742608 4.038741 2.568723 3.507329 3.451259 39 H 10.468093 4.301954 4.513873 4.670636 3.444746 40 H 13.943668 4.520846 6.127501 4.696103 6.452368 41 H 12.943696 5.786643 6.577093 6.217055 5.483983 42 H 12.003042 4.678387 3.636195 2.534512 6.707322 43 H 6.618760 5.166377 4.632636 5.208079 5.933095 44 H 11.474972 6.864972 4.778418 5.186550 7.124942 45 H 4.587305 6.825598 5.997904 7.008187 6.640108 46 H 4.600528 5.593202 4.470965 5.942208 3.822963 47 H 2.674482 8.950904 7.788160 9.076939 8.139950 48 H 2.673190 8.068384 6.704426 8.303188 6.075074 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964539 4.801582 0.000000 39 H 3.097216 4.633684 2.389003 0.000000 40 H 4.973697 6.199889 5.988072 4.955817 0.000000 41 H 4.461146 6.230692 4.723857 2.501634 4.297755 42 H 6.204794 6.991367 4.582099 5.345886 4.213224 43 H 6.842571 5.654553 6.600915 8.272231 9.366282 44 H 7.148850 8.296949 3.767696 4.597789 6.605431 45 H 7.951031 6.661100 7.482478 9.248824 11.197197 46 H 5.534210 4.945359 4.347692 5.924003 9.469620 47 H 9.689427 8.460504 8.859909 10.691173 13.301851 48 H 7.841330 7.199067 6.451524 8.004085 11.903520 41 42 43 44 45 41 H 0.000000 42 H 6.127477 0.000000 43 H 10.431393 7.514608 0.000000 44 H 5.501821 4.169017 9.341485 0.000000 45 H 11.600504 9.311778 2.266641 10.393281 0.000000 46 H 8.400479 8.025099 4.774354 7.657039 4.295509 47 H 13.147510 11.272959 4.702307 11.668690 2.461120 48 H 10.446414 10.258428 6.322359 9.332984 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5899376208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000002 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2838 2646. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3508. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000001060 -0.000003231 -0.000001915 2 9 0.000000586 -0.000002393 -0.000000106 3 9 -0.000000319 0.000001288 0.000000723 4 8 -0.000000422 0.000001372 0.000000713 5 7 0.000000303 -0.000001305 0.000003470 6 7 -0.000000144 -0.000000253 -0.000001783 7 7 -0.000000302 0.000000364 0.000004225 8 7 -0.000000089 -0.000001251 0.000005397 9 7 -0.000000634 0.000002699 -0.000001146 10 6 -0.000000215 0.000000108 0.000000216 11 6 0.000000298 -0.000000577 -0.000001586 12 6 0.000000053 -0.000001502 0.000001433 13 6 0.000000055 0.000000346 0.000000471 14 6 -0.000000017 0.000001156 -0.000002665 15 6 0.000000476 -0.000001008 -0.000001733 16 6 0.000000087 -0.000000835 0.000000029 17 6 -0.000000353 0.000001888 0.000000795 18 6 0.000000227 -0.000001222 -0.000001720 19 6 0.000000221 -0.000000614 0.000000394 20 6 -0.000000527 0.000002265 0.000000812 21 6 0.000000007 -0.000001899 0.000003671 22 6 0.000000542 -0.000002731 -0.000001764 23 6 -0.000000310 0.000000952 0.000000635 24 6 0.000000273 -0.000000280 -0.000001661 25 6 -0.000000500 0.000000120 0.000005083 26 6 0.000000467 -0.000001156 -0.000001974 27 6 -0.000000195 0.000001334 -0.000001150 28 6 0.000000225 -0.000000379 -0.000001961 29 6 -0.000000434 0.000002175 -0.000001148 30 6 -0.000000343 0.000001205 -0.000001260 31 6 -0.000000067 0.000002198 -0.000001460 32 1 0.000000421 -0.000001463 -0.000001900 33 1 0.000000253 -0.000001452 0.000001547 34 1 0.000000545 -0.000002508 0.000001054 35 1 -0.000000311 0.000001962 -0.000002383 36 1 -0.000000155 0.000001483 -0.000002672 37 1 0.000000101 0.000000640 -0.000004014 38 1 -0.000000418 0.000001519 0.000001890 39 1 -0.000000715 0.000002925 0.000000834 40 1 0.000000303 -0.000001591 0.000000096 41 1 -0.000000809 0.000003489 0.000001028 42 1 0.000000572 -0.000003123 0.000003447 43 1 0.000000885 -0.000003747 -0.000002057 44 1 -0.000000609 0.000001050 0.000006256 45 1 0.000000667 -0.000002347 -0.000002505 46 1 -0.000000399 0.000001945 -0.000000805 47 1 0.000000336 -0.000000967 -0.000002276 48 1 -0.000000674 0.000003351 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000060 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -4.05D-11 DEPred=-5.16D-11 R= 7.84D-01 Trust test= 7.84D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.12758664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981790D-03 Quartic linear search produced a step of -0.22540. Iteration 1 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84888 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 -0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11378 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 -0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 -0.00000 0.00000 -0.82199 D7 1.29999 0.00000 0.00000 -0.00000 0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 -0.00000 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 -0.00000 -0.00001 0.00000 -0.00001 -1.01977 D11 1.05770 -0.00000 -0.00001 0.00000 -0.00001 1.05770 D12 3.12696 -0.00000 -0.00001 0.00000 -0.00001 3.12696 D13 1.96671 -0.00000 -0.00002 -0.00000 -0.00002 1.96669 D14 -2.23901 -0.00000 -0.00002 -0.00000 -0.00002 -2.23903 D15 -0.16975 -0.00000 -0.00002 -0.00000 -0.00002 -0.16977 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00001 0.00000 0.00001 -3.01910 D19 0.12975 0.00000 0.00001 0.00000 0.00001 0.12976 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 -0.00000 0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 -0.00000 0.00000 -0.00000 1.22382 D32 -3.00989 0.00000 -0.00000 0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 0.00000 -0.00000 -2.99582 D34 -0.84227 -0.00000 -0.00000 0.00000 -0.00000 -0.84228 D35 1.20720 -0.00000 -0.00000 0.00000 -0.00000 1.20720 D36 1.16422 -0.00000 -0.00000 0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 -0.00000 0.00000 -0.00000 -2.96543 D38 -0.91595 0.00000 -0.00000 0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 -0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 -0.00000 -0.00000 0.00000 0.00000 -2.90139 D42 -2.94504 0.00000 -0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 -0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 -0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 0.00000 -0.00000 0.09974 D50 1.18182 0.00000 -0.00000 0.00000 -0.00000 1.18182 D51 -1.95864 0.00000 -0.00000 0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 0.00000 -0.00000 2.20572 D54 1.10590 0.00000 -0.00000 0.00000 0.00000 1.10590 D55 -0.99529 0.00000 -0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 0.00000 -0.00000 0.00000 0.00000 -3.08751 D57 -1.06343 -0.00000 -0.00000 0.00000 0.00000 -1.06343 D58 3.11856 -0.00000 -0.00000 0.00000 0.00000 3.11856 D59 1.02634 -0.00000 -0.00000 0.00000 0.00000 1.02634 D60 -3.12913 -0.00000 -0.00000 0.00000 0.00000 -3.12913 D61 1.05286 -0.00000 -0.00000 0.00000 0.00000 1.05286 D62 -1.03936 0.00000 -0.00000 0.00000 0.00000 -1.03936 D63 1.86187 0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 -0.00000 -0.00000 -0.00000 -1.28327 D65 -2.25646 0.00000 0.00000 0.00000 0.00000 -2.25646 D66 0.88158 -0.00000 -0.00000 -0.00000 -0.00000 0.88158 D67 -0.17301 -0.00000 -0.00000 0.00000 0.00000 -0.17301 D68 2.96502 -0.00000 -0.00000 -0.00000 -0.00000 2.96502 D69 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95748 -0.00000 -0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 -0.00000 -0.00000 -0.00000 0.18417 D91 0.19220 -0.00000 -0.00000 0.00000 -0.00000 0.19219 D92 -2.94933 -0.00000 -0.00000 0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 0.00000 0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 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=-9.218652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758486 -1.549740 2.613166 2 9 0 -3.555816 -0.925793 1.739877 3 9 0 -6.938340 -0.987083 -1.492587 4 8 0 -0.783349 0.307735 -1.220948 5 7 0 -2.204910 2.004745 0.785075 6 7 0 1.569478 -1.036497 0.238552 7 7 0 -1.995522 2.742870 -0.324576 8 7 0 -3.831098 3.466061 0.764897 9 7 0 8.697616 0.778739 -1.731864 10 6 0 -1.506806 -0.179090 -0.116101 11 6 0 -0.867419 -1.537304 0.291556 12 6 0 -1.388690 0.834276 1.047773 13 6 0 -2.976214 -0.397393 -0.489824 14 6 0 -0.783718 -2.490930 -0.902939 15 6 0 0.499037 -1.348815 0.899836 16 6 0 -3.934697 -0.765138 0.452707 17 6 0 -3.419982 -0.236702 -1.803084 18 6 0 2.669539 -0.932269 1.066362 19 6 0 -5.270003 -0.969434 0.152007 20 6 0 -4.751617 -0.432630 -2.158591 21 6 0 -3.307975 2.438355 1.413201 22 6 0 2.416829 -1.173141 2.389465 23 6 0 -5.651468 -0.795737 -1.169800 24 6 0 3.974371 -0.574137 0.479064 25 6 0 -2.994523 3.608087 -0.292213 26 6 0 5.158479 -0.666099 1.222936 27 6 0 4.034987 -0.132630 -0.849044 28 6 0 6.375841 -0.317000 0.660353 29 6 0 5.247872 0.217480 -1.423058 30 6 0 6.421643 0.126939 -0.666867 31 6 0 7.682362 0.487965 -1.256657 32 1 0 -1.519053 -1.968843 1.058454 33 1 0 -0.344521 1.144802 1.133327 34 1 0 -1.720179 0.407367 1.994177 35 1 0 -0.125939 -2.073280 -1.665875 36 1 0 -1.773968 -2.651227 -1.335284 37 1 0 -0.383403 -3.454968 -0.582197 38 1 0 -1.027227 1.242347 -1.341086 39 1 0 -2.694785 0.040904 -2.558921 40 1 0 -5.980316 -1.250656 0.919193 41 1 0 -5.092936 -0.308907 -3.179143 42 1 0 -3.676178 1.985210 2.323173 43 1 0 3.096210 -1.142878 3.228380 44 1 0 -3.115946 4.364883 -1.053807 45 1 0 5.135636 -1.024022 2.246406 46 1 0 3.118274 -0.065546 -1.422786 47 1 0 7.289913 -0.391374 1.238458 48 1 0 5.291624 0.561314 -2.450365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445801 0.000000 3 F 8.741563 4.679107 0.000000 4 O 4.530772 4.239652 6.295574 0.000000 5 N 4.975741 3.365211 6.045174 2.987442 0.000000 6 N 2.561234 5.341804 8.682295 3.077807 4.877894 7 N 5.885694 4.489496 6.301448 2.864041 1.349073 8 N 7.045470 4.507189 5.880618 4.817404 2.186399 9 N 9.345100 12.849320 15.737169 9.506397 11.256249 10 C 3.802516 2.863679 5.661195 1.407507 2.463453 11 C 2.834360 3.114331 6.351534 2.387237 3.818187 12 C 3.569923 2.876332 6.369410 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826754 14 C 3.953129 4.137470 6.363066 2.816675 5.008021 15 C 1.744473 4.162506 7.821069 2.981006 4.309393 16 C 5.225817 1.351358 3.585428 3.726013 3.282512 17 C 6.219882 3.611907 3.610861 2.754474 3.633050 18 C 2.534955 6.261686 9.942965 4.323405 5.697844 19 C 6.537335 2.337022 2.342722 4.862739 4.317559 20 C 7.374201 4.107457 2.352176 4.144209 4.592568 21 C 5.820733 3.389046 5.775533 4.225165 1.341384 22 C 1.715217 6.012956 10.130357 5.046703 5.833824 23 C 7.481101 3.588159 1.340464 4.991879 4.852113 24 C 3.980968 7.643103 11.097080 5.128707 6.702819 25 C 7.009243 5.000050 6.173344 4.079726 2.086802 26 C 4.698244 8.733477 12.402021 6.498172 7.845039 27 C 4.972983 8.059275 11.025340 4.852689 6.795221 28 C 6.073533 10.008687 13.503761 7.428565 8.890182 29 C 6.290370 9.424232 12.245798 6.035281 7.975847 30 C 6.755829 10.317478 13.431754 7.228527 8.947162 31 C 8.189495 11.716423 14.696814 8.467704 10.209184 32 H 2.789259 2.387612 6.069623 3.304503 4.041600 33 H 3.266054 3.868809 7.410723 2.536900 2.078901 34 H 3.218260 2.282881 6.428935 3.350314 2.061191 35 H 4.400738 4.967890 6.900628 2.509857 5.192260 36 H 4.818387 3.950787 5.428154 3.122476 5.134171 37 H 3.891549 4.674714 7.063035 3.837433 5.915723 38 H 5.159519 4.537282 6.319380 0.973350 2.547302 39 H 6.419168 4.489492 4.494617 2.348395 3.908831 40 H 6.954887 2.580167 2.608440 5.832431 4.986914 41 H 8.326444 5.190380 2.590350 4.773606 5.422979 42 H 5.678575 2.971306 5.834059 4.872697 2.128557 43 H 2.451321 6.819986 11.090716 6.078796 6.631677 44 H 7.964967 5.999117 6.591415 4.682884 3.127575 45 H 4.423837 8.706754 12.639712 6.987883 8.074190 46 H 4.905134 7.435452 10.098990 3.924633 6.123483 47 H 6.774302 10.870458 14.500229 8.468470 9.802990 48 H 7.116546 9.901858 12.364743 6.203310 8.291537 6 7 8 9 10 6 N 0.000000 7 N 5.225893 0.000000 8 N 7.050979 2.253730 0.000000 9 N 7.614984 10.962731 13.054662 0.000000 10 C 3.213168 2.969875 4.411986 10.375854 0.000000 11 C 2.488390 4.469018 5.834476 10.047297 1.555552 12 C 3.592407 2.427822 3.601621 10.462458 1.547728 13 C 4.647828 3.293982 4.151076 11.798485 1.531824 14 C 2.992642 5.403299 6.895937 10.063476 2.546875 15 C 1.296411 4.946100 6.476984 8.869556 2.534520 16 C 5.515020 4.082976 4.243965 12.912446 2.561572 17 C 5.450015 3.618414 4.524820 12.160279 2.551367 18 C 1.380677 6.099520 7.854583 6.862604 4.405378 19 C 6.840358 4.972984 4.703159 14.202094 3.854631 20 C 6.787282 4.587317 4.959227 13.510418 3.842506 21 C 6.102782 2.198893 1.322927 12.521181 3.526187 22 C 2.315838 6.493844 7.949718 7.761667 4.760348 23 C 7.360943 5.157721 5.021925 14.446145 4.320736 24 C 2.460718 6.876627 8.793762 5.387720 5.527529 25 C 6.533297 1.321987 1.355548 12.115441 4.072717 26 C 3.739938 8.074379 9.904396 4.831552 6.815880 27 C 2.842283 6.701537 8.799470 4.832192 5.590244 28 C 4.878188 8.967308 10.885958 3.509130 7.921996 29 C 4.226581 7.749259 9.887777 3.508719 6.891377 30 C 5.071181 8.820937 10.877426 2.595980 7.953446 31 C 6.475105 9.980722 12.062981 1.158064 9.283676 32 H 3.328744 4.933562 5.913536 10.941454 2.140781 33 H 3.036788 2.721233 4.204784 9.492289 2.159785 34 H 3.998601 3.302576 3.914425 11.070310 2.200620 35 H 2.752489 5.337577 7.093741 9.273267 2.810080 36 H 4.032734 5.492441 6.787029 11.026152 2.769340 37 H 3.215023 6.409251 7.848689 10.085184 3.494375 38 H 3.798851 2.054862 4.152320 9.743727 1.936768 39 H 5.212541 3.575177 4.906188 11.446188 2.725264 40 H 7.583438 5.777006 5.185593 15.052848 4.715123 41 H 7.523150 5.201526 5.603399 13.908879 4.717988 42 H 6.402598 3.226334 2.155260 13.077067 3.916686 43 H 3.358764 7.324497 8.677480 7.724790 5.770805 44 H 7.266244 2.101917 2.151048 12.364483 4.910837 45 H 4.092569 8.464800 10.136964 5.635981 7.100520 46 H 2.470134 5.936681 8.096418 5.651318 4.807462 47 H 5.842891 9.924004 11.780533 3.489070 8.902929 48 H 4.861856 7.898142 10.099481 3.487736 7.226038 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059510 0.000000 15 C 1.507560 2.889859 3.861830 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839897 4.494286 17 C 3.548896 3.660673 1.395495 3.583532 4.888894 18 C 3.671031 4.426087 5.880674 4.269959 2.216375 19 C 4.441249 4.372684 2.449622 4.853310 5.829666 20 C 4.723401 4.816129 2.436818 4.643005 6.145140 21 C 4.797944 2.527897 3.431186 6.002852 5.394400 22 C 3.914093 4.506865 6.162549 4.777028 2.434704 23 C 5.056936 5.074037 2.788912 5.161384 6.512911 24 C 4.940221 5.574000 7.020015 5.312573 3.585403 25 C 5.598249 3.473944 4.010393 6.516031 6.180358 26 C 6.159377 6.719169 8.317390 6.569556 4.720264 27 C 5.225673 5.826584 7.025388 5.365109 4.128029 28 C 7.354588 7.858973 9.422860 7.643895 5.971500 29 C 6.589078 7.108403 8.299674 6.632200 5.513669 30 C 7.537819 8.027554 9.414138 7.669824 6.301561 31 C 8.921739 9.365591 10.722739 8.981839 7.721682 32 H 1.094982 2.806168 2.643849 2.158786 2.117141 33 H 2.859317 1.092719 3.455256 4.190206 2.642771 34 H 2.721738 1.089870 2.897502 4.203613 3.034251 35 H 2.160695 4.172805 3.509383 1.090494 2.738306 36 H 2.170084 4.239826 2.690719 1.092343 3.443630 37 H 2.162210 4.697341 4.009983 1.092015 2.722316 38 H 3.227618 2.450270 2.685507 3.766780 3.750379 39 H 3.735669 3.917086 2.133652 3.578357 4.908647 40 H 5.159245 5.044453 3.426079 5.644739 6.480126 41 H 5.604436 5.735427 3.423563 5.339635 6.999261 42 H 4.942134 2.860751 3.752292 6.229763 5.529379 43 H 4.948824 5.364560 7.159268 5.825708 3.494257 44 H 6.457684 4.457044 4.797591 7.243220 7.037839 45 H 6.334159 6.888891 8.583806 6.863596 4.839090 46 H 4.581571 5.217860 6.174409 4.623665 3.728506 47 H 8.291673 8.766796 10.410588 8.612620 6.866393 48 H 7.060888 7.545731 8.551022 6.972840 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634790 6.767555 0.000000 19 C 1.383907 2.789598 7.992106 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402602 4.184850 6.871104 4.129552 4.804618 22 C 6.652773 7.247259 1.368387 8.008440 8.521725 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911418 7.745871 1.475047 9.258600 9.117023 25 C 4.534747 4.152848 7.385265 5.131164 4.785200 26 C 9.126277 9.106656 2.508024 10.487714 10.473741 27 C 8.100030 7.516488 2.484482 9.396020 8.888719 28 C 10.322361 10.101145 3.778898 11.675178 11.479553 29 C 9.423567 8.688060 3.763899 10.701182 10.047559 30 C 10.454810 9.913668 4.266649 11.771457 11.286280 31 C 11.808821 11.139379 5.704549 13.110000 12.500593 32 H 2.766075 3.847369 4.314957 3.986237 4.812359 33 H 4.123165 4.470965 3.661047 5.449162 5.722545 34 H 2.941936 4.209910 4.682423 4.229707 5.209673 35 H 4.550414 3.773933 4.072066 5.566379 4.932688 36 H 3.379792 2.959414 5.335492 4.154843 3.803473 37 H 4.573609 4.590056 4.289781 5.531346 5.540834 38 H 3.962458 2.850668 4.918418 5.012231 4.164726 39 H 3.355144 1.083636 6.547191 3.873198 2.148269 40 H 2.153577 3.872235 8.656964 1.082684 3.413447 41 H 3.839271 2.167378 8.869550 3.400619 1.083205 42 H 3.336149 4.693456 7.096434 3.998020 5.204683 43 H 7.568402 8.282363 2.213758 8.915586 9.545276 44 H 5.408979 4.672091 8.125686 5.877831 5.187687 45 H 9.249613 9.498255 2.735427 10.614463 10.840273 46 H 7.331529 6.551543 2.673655 8.582551 7.912734 47 H 11.258285 11.134485 4.655109 12.620064 12.511598 48 H 9.762802 8.771994 4.633949 10.984693 10.096521 21 22 23 24 25 21 C 0.000000 22 C 6.838814 0.000000 23 C 4.756386 8.826563 0.000000 24 C 7.936012 2.536607 9.768553 0.000000 25 C 2.091640 7.702874 5.217584 8.164027 0.000000 26 C 9.019683 3.022338 11.072351 1.401398 9.329297 27 C 8.102271 3.766834 9.714422 1.400883 7.982295 28 C 10.096289 4.404155 12.175172 2.421992 10.203794 29 C 9.283274 4.948128 10.949263 2.422092 8.983991 30 C 10.214441 5.202876 12.118758 2.791740 10.046041 31 C 11.476919 6.616594 13.395762 4.229655 11.165177 32 H 4.769641 4.230355 4.839230 5.697245 5.924817 33 H 3.245562 3.817826 6.101949 4.694213 3.888759 34 H 2.642639 4.446245 5.187797 5.973845 4.134747 35 H 6.321465 4.870493 5.692950 4.864230 6.511041 36 H 5.984246 5.798386 4.301771 6.375701 6.461947 37 H 6.875027 4.677479 5.930370 5.330634 7.535833 38 H 3.770722 5.622555 5.056356 5.623926 3.250709 39 H 4.679907 7.217273 3.372181 7.354268 4.237051 40 H 4.581949 8.525243 2.163095 9.987351 5.830082 41 H 5.641202 9.388976 2.141594 9.781047 5.299108 42 H 1.081186 6.863258 4.882243 8.275378 3.152559 43 H 7.558683 1.079931 9.797263 2.941661 8.489008 44 H 3.136003 8.552043 5.751029 8.775888 1.080514 45 H 9.163889 2.726649 11.317429 2.162044 9.695386 46 H 7.457146 4.031384 8.803724 2.146765 7.220807 47 H 10.970557 5.067832 13.169759 3.406303 11.140388 48 H 9.612675 5.890393 11.101022 3.406751 9.088491 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805412 6.152852 8.075669 7.531878 8.391883 33 H 5.793997 4.974104 6.893753 6.218512 7.075148 34 H 7.004505 6.441850 8.237071 7.763201 8.570243 35 H 6.184696 4.663329 7.125236 5.846741 6.979241 36 H 7.651408 6.350096 8.709223 7.585738 8.679461 37 H 6.461328 5.534556 7.555009 6.775336 7.690637 38 H 6.962711 5.268650 7.825774 6.358769 7.562035 39 H 8.745059 6.945763 9.631618 8.025407 9.311097 40 H 11.158259 10.231468 12.394085 11.563467 12.578631 41 H 11.162321 9.422283 12.094406 10.502058 11.793516 42 H 9.289301 8.602922 10.445488 9.838586 10.693900 43 H 2.915832 4.304333 4.246506 5.302461 5.276731 44 H 9.947887 8.450171 10.721586 9.342952 10.443922 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400851 3.328651 0.000000 34 H 9.948980 2.561718 1.782501 0.000000 35 H 8.227818 3.061641 4.270757 4.700127 0.000000 36 H 9.964079 2.502122 4.748389 4.521415 1.777446 37 H 9.003232 2.487972 4.909422 4.831387 1.774742 38 H 8.742606 4.038741 2.568721 3.507329 3.451260 39 H 10.468091 4.301957 4.513871 4.670637 3.444746 40 H 13.943669 4.520846 6.127501 4.696105 6.452366 41 H 12.943693 5.786645 6.577091 6.217055 5.483982 42 H 12.003056 4.678379 3.636201 2.534513 6.707313 43 H 6.618761 5.166377 4.632639 5.208082 5.933095 44 H 11.474977 6.864969 4.778418 5.186551 7.124937 45 H 4.587305 6.825600 5.997905 7.008188 6.640110 46 H 4.600529 5.593201 4.470974 5.942215 3.822958 47 H 2.674482 8.950905 7.788162 9.076941 8.139951 48 H 2.673190 8.068384 6.704433 8.303194 6.075071 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964540 4.801583 0.000000 39 H 3.097218 4.633686 2.389003 0.000000 40 H 4.973694 6.199887 5.988073 4.955817 0.000000 41 H 4.461147 6.230693 4.723858 2.501634 4.297755 42 H 6.204777 6.991357 4.582094 5.345868 4.213199 43 H 6.842571 5.654552 6.600913 8.272231 9.366285 44 H 7.148842 8.296944 3.767693 4.597776 6.605424 45 H 7.951033 6.661103 7.482474 9.248823 11.197199 46 H 5.534206 4.945354 4.347694 5.924001 9.469620 47 H 9.689428 8.460507 8.859905 10.691171 13.301852 48 H 7.841327 7.199063 6.451525 8.004082 11.903520 41 42 43 44 45 41 H 0.000000 42 H 6.127452 0.000000 43 H 10.431393 7.514623 0.000000 44 H 5.501805 4.169017 9.341490 0.000000 45 H 11.600503 9.311790 2.266640 10.393283 0.000000 46 H 8.400476 8.025110 4.774356 7.657046 4.295509 47 H 13.147507 11.272972 4.702307 11.668692 2.461120 48 H 10.446410 10.258440 6.322361 9.332992 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5902700850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2135 1083. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000772 -0.000003076 -0.000001987 2 9 0.000000539 -0.000002416 -0.000000072 3 9 -0.000000311 0.000001266 0.000000717 4 8 -0.000000351 0.000001393 0.000000683 5 7 0.000000098 -0.000001060 0.000003208 6 7 0.000000149 -0.000000148 -0.000001533 7 7 -0.000000453 0.000000117 0.000003871 8 7 -0.000000020 -0.000001193 0.000005444 9 7 -0.000000549 0.000002743 -0.000001197 10 6 -0.000000036 0.000000044 0.000000260 11 6 0.000000216 -0.000000461 -0.000001533 12 6 0.000000163 -0.000001484 0.000001436 13 6 -0.000000050 0.000000345 0.000000403 14 6 -0.000000051 0.000001040 -0.000002728 15 6 0.000000321 -0.000001176 -0.000001674 16 6 0.000000158 -0.000000870 0.000000183 17 6 -0.000000463 0.000001926 0.000000700 18 6 0.000000404 -0.000001084 -0.000001758 19 6 0.000000100 -0.000000607 0.000000318 20 6 -0.000000530 0.000002249 0.000000816 21 6 0.000000127 -0.000002023 0.000003916 22 6 0.000000711 -0.000002815 -0.000002021 23 6 -0.000000254 0.000001009 0.000000595 24 6 0.000000183 -0.000000294 -0.000001620 25 6 -0.000000231 0.000000131 0.000005273 26 6 0.000000306 -0.000001127 -0.000002084 27 6 -0.000000205 0.000001295 -0.000001051 28 6 0.000000180 -0.000000389 -0.000001875 29 6 -0.000000470 0.000002123 -0.000001058 30 6 -0.000000292 0.000001255 -0.000001384 31 6 -0.000000189 0.000002139 -0.000001392 32 1 0.000000427 -0.000001429 -0.000001892 33 1 0.000000208 -0.000001440 0.000001574 34 1 0.000000506 -0.000002577 0.000001081 35 1 -0.000000286 0.000001994 -0.000002396 36 1 -0.000000154 0.000001472 -0.000002676 37 1 0.000000103 0.000000652 -0.000004014 38 1 -0.000000449 0.000001528 0.000001902 39 1 -0.000000681 0.000002897 0.000000853 40 1 0.000000325 -0.000001592 0.000000137 41 1 -0.000000801 0.000003470 0.000001061 42 1 0.000000500 -0.000003102 0.000003519 43 1 0.000000929 -0.000003742 -0.000002089 44 1 -0.000000613 0.000001041 0.000006250 45 1 0.000000674 -0.000002383 -0.000002493 46 1 -0.000000360 0.000001963 -0.000000794 47 1 0.000000374 -0.000000989 -0.000002279 48 1 -0.000000671 0.000003384 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000055 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.32D-11 DEPred=-9.22D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.62218989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00002 0.00002 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01975 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00003 0.00003 1.96673 D14 -2.23903 0.00000 0.00000 0.00003 0.00003 -2.23899 D15 -0.16977 0.00000 0.00000 0.00003 0.00003 -0.16973 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00002 -0.00002 -3.01912 D19 0.12976 0.00000 0.00000 -0.00002 -0.00002 0.12974 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92972 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22382 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00989 D33 -2.99582 0.00000 0.00000 0.00001 0.00001 -2.99581 D34 -0.84228 0.00000 0.00000 0.00001 0.00001 -0.84227 D35 1.20720 0.00000 0.00000 0.00001 0.00001 1.20721 D36 1.16422 -0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96543 0.00000 0.00000 0.00001 0.00001 -2.96542 D38 -0.91595 -0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02634 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03936 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00000 0.00001 0.00001 -1.28327 D65 -2.25646 0.00000 0.00000 0.00000 0.00000 -2.25646 D66 0.88158 0.00000 0.00000 0.00001 0.00001 0.88158 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17301 D68 2.96502 0.00000 0.00000 0.00001 0.00001 2.96503 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95749 0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18417 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.502099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758478 -1.549756 2.613158 2 9 0 -3.555812 -0.925780 1.739880 3 9 0 -6.938351 -0.987085 -1.492567 4 8 0 -0.783355 0.307718 -1.220967 5 7 0 -2.204894 2.004743 0.785061 6 7 0 1.569474 -1.036503 0.238547 7 7 0 -1.995521 2.742856 -0.324602 8 7 0 -3.831052 3.466093 0.764917 9 7 0 8.697609 0.778772 -1.731842 10 6 0 -1.506807 -0.179100 -0.116114 11 6 0 -0.867424 -1.537314 0.291545 12 6 0 -1.388679 0.834270 1.047755 13 6 0 -2.976218 -0.397399 -0.489827 14 6 0 -0.783722 -2.490942 -0.902948 15 6 0 0.499032 -1.348827 0.899828 16 6 0 -3.934698 -0.765132 0.452711 17 6 0 -3.419992 -0.236717 -1.803087 18 6 0 2.669532 -0.932274 1.066360 19 6 0 -5.270006 -0.969427 0.152019 20 6 0 -4.751630 -0.432644 -2.158586 21 6 0 -3.307932 2.438381 1.413215 22 6 0 2.416820 -1.173153 2.389462 23 6 0 -5.651477 -0.795740 -1.169787 24 6 0 3.974364 -0.574136 0.479067 25 6 0 -2.994503 3.608094 -0.292217 26 6 0 5.158472 -0.666103 1.222940 27 6 0 4.034981 -0.132616 -0.849036 28 6 0 6.375833 -0.316996 0.660362 29 6 0 5.247866 0.217502 -1.423046 30 6 0 6.421637 0.126957 -0.666854 31 6 0 7.682355 0.487990 -1.256639 32 1 0 -1.519059 -1.968851 1.058443 33 1 0 -0.344507 1.144790 1.133302 34 1 0 -1.720164 0.407365 1.994163 35 1 0 -0.125938 -2.073295 -1.665883 36 1 0 -1.773971 -2.651236 -1.335296 37 1 0 -0.383412 -3.454981 -0.582204 38 1 0 -1.027234 1.242330 -1.341110 39 1 0 -2.694797 0.040879 -2.558929 40 1 0 -5.980317 -1.250641 0.919211 41 1 0 -5.092953 -0.308929 -3.179138 42 1 0 -3.676119 1.985250 2.323201 43 1 0 3.096199 -1.142890 3.228377 44 1 0 -3.115932 4.364886 -1.053814 45 1 0 5.135628 -1.024036 2.246406 46 1 0 3.118269 -0.065527 -1.422779 47 1 0 7.289905 -0.391375 1.238467 48 1 0 5.291619 0.561346 -2.450349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530780 4.239652 6.295574 0.000000 5 N 4.975738 3.365207 6.045182 2.987443 0.000000 6 N 2.561234 5.341798 8.682296 3.077810 4.877879 7 N 5.885699 4.489485 6.301441 2.864039 1.349073 8 N 7.045461 4.507201 5.880674 4.817420 2.186399 9 N 9.345099 12.849307 15.737177 9.506396 11.256216 10 C 3.802517 2.863680 5.661195 1.407507 2.463455 11 C 2.834360 3.114334 6.351532 2.387238 3.818187 12 C 3.569922 2.876330 6.369413 2.406403 1.450939 13 C 4.990430 2.363622 4.129371 2.416693 2.826758 14 C 3.953127 4.137482 6.363073 2.816671 5.008022 15 C 1.744473 4.162501 7.821066 2.981011 4.309387 16 C 5.225808 1.351358 3.585428 3.726013 3.282512 17 C 6.219879 3.611907 3.610861 2.754475 3.633058 18 C 2.534955 6.261675 9.942964 4.323410 5.697827 19 C 6.537324 2.337022 2.342722 4.862739 4.317562 20 C 7.374195 4.107457 2.352176 4.144209 4.592578 21 C 5.820720 3.389061 5.775580 4.225178 1.341384 22 C 1.715217 6.012943 10.130350 5.046712 5.833813 23 C 7.481091 3.588159 1.340464 4.991879 4.852120 24 C 3.980968 7.643092 11.097081 5.128710 6.702797 25 C 7.009242 5.000049 6.173365 4.079735 2.086802 26 C 4.698244 8.733464 12.402021 6.498177 7.845018 27 C 4.972982 8.059264 11.025346 4.852688 6.795191 28 C 6.073532 10.008674 13.503763 7.428569 8.890158 29 C 6.290370 9.424221 12.245805 6.035280 7.975814 30 C 6.755829 10.317466 13.431759 7.228528 8.947133 31 C 8.189495 11.716410 14.696821 8.467704 10.209152 32 H 2.789257 2.387616 6.069615 3.304503 4.041603 33 H 3.266057 3.868808 7.410725 2.536900 2.078901 34 H 3.218251 2.282879 6.428938 3.350314 2.061191 35 H 4.400736 4.967901 6.900641 2.509854 5.192261 36 H 4.818386 3.950806 5.428163 3.122467 5.134174 37 H 3.891546 4.674725 7.063037 3.837431 5.915724 38 H 5.159529 4.537280 6.319377 0.973350 2.547304 39 H 6.419167 4.489492 4.494618 2.348395 3.908840 40 H 6.954874 2.580166 2.608440 5.832431 4.986916 41 H 8.326438 5.190380 2.590350 4.773607 5.422991 42 H 5.678555 2.971335 5.834125 4.872712 2.128557 43 H 2.451322 6.819971 11.090707 6.078805 6.631666 44 H 7.964969 5.999114 6.591432 4.682892 3.127575 45 H 4.423837 8.706741 12.639709 6.987890 8.074175 46 H 4.905134 7.435442 10.098997 3.924629 6.123450 47 H 6.774302 10.870445 14.500230 8.468475 9.802967 48 H 7.116545 9.901847 12.364753 6.203306 8.291500 6 7 8 9 10 6 N 0.000000 7 N 5.225886 0.000000 8 N 7.050966 2.253730 0.000000 9 N 7.614984 10.962710 13.054611 0.000000 10 C 3.213165 2.969871 4.412002 10.375848 0.000000 11 C 2.488391 4.469015 5.834488 10.047298 1.555552 12 C 3.592391 2.427823 3.601622 10.462430 1.547728 13 C 4.647827 3.293974 4.151107 11.798484 1.531824 14 C 2.992646 5.403294 6.895960 10.063485 2.546876 15 C 1.296412 4.946099 6.476981 8.869556 2.534520 16 C 5.515018 4.082965 4.243994 12.912440 2.561572 17 C 5.450018 3.618410 4.524867 12.160286 2.551367 18 C 1.380676 6.099515 7.854559 6.862604 4.405375 19 C 6.840356 4.972973 4.703198 14.202092 3.854631 20 C 6.787285 4.587312 4.959283 13.510428 3.842506 21 C 6.102766 2.198893 1.322927 12.521131 3.526202 22 C 2.315838 6.493845 7.949696 7.761667 4.760347 23 C 7.360944 5.157714 5.021977 14.446151 4.320736 24 C 2.460718 6.876616 8.793730 5.387720 5.527525 25 C 6.533289 1.321987 1.355548 12.115407 4.072724 26 C 3.739938 8.074373 9.904361 4.831552 6.815877 27 C 2.842284 6.701517 8.799434 4.832192 5.590237 28 C 4.878187 8.967298 10.885918 3.509130 7.921992 29 C 4.226581 7.749236 9.887734 3.508719 6.891370 30 C 5.071181 8.820919 10.877382 2.595980 7.953440 31 C 6.475105 9.980702 12.062933 1.158064 9.283669 32 H 3.328744 4.933559 5.913551 10.941455 2.140781 33 H 3.036766 2.721239 4.204777 9.492254 2.159784 34 H 3.998582 3.302576 3.914423 11.070278 2.200620 35 H 2.752492 5.337573 7.093763 9.273275 2.810082 36 H 4.032737 5.492432 6.787061 11.026160 2.769339 37 H 3.215032 6.409246 7.848709 10.085201 3.494375 38 H 3.798853 2.054860 4.152333 9.743723 1.936767 39 H 5.212546 3.575176 4.906233 11.446199 2.725263 40 H 7.583435 5.776995 5.185626 15.052844 4.715123 41 H 7.523155 5.201524 5.603459 13.908895 4.717988 42 H 6.402579 3.226334 2.155260 13.077007 3.916705 43 H 3.358764 7.324500 8.677452 7.724789 5.770804 44 H 7.266239 2.101917 2.151048 12.364454 4.910843 45 H 4.092567 8.464801 10.136934 5.635982 7.100518 46 H 2.470135 5.936654 8.096384 5.651318 4.807453 47 H 5.842890 9.923997 11.780492 3.489070 8.902926 48 H 4.861856 7.898113 10.099436 3.487736 7.226030 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839907 4.494283 17 C 3.548893 3.660676 1.395495 3.583532 4.888894 18 C 3.671031 4.426070 5.880673 4.269963 2.216375 19 C 4.441250 4.372685 2.449622 4.853320 5.829663 20 C 4.723398 4.816132 2.436818 4.643006 6.145139 21 C 4.797955 2.527898 3.431217 6.002872 5.394394 22 C 3.914093 4.506856 6.162545 4.777028 2.434704 23 C 5.056935 5.074039 2.788912 5.161390 6.512908 24 C 4.940221 5.573979 7.020013 5.312579 3.585403 25 C 5.598255 3.473945 4.010405 6.516040 6.180357 26 C 6.159376 6.719151 8.317389 6.569559 4.720264 27 C 5.225674 5.826557 7.025387 5.365119 4.128030 28 C 7.354589 7.858953 9.422859 7.643900 5.971500 29 C 6.589079 7.108374 8.299673 6.632211 5.513669 30 C 7.537820 8.027528 9.414137 7.669832 6.301561 31 C 8.921740 9.365565 10.722738 8.981848 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859314 1.092719 3.455257 4.190200 2.642763 34 H 2.721736 1.089870 2.897502 4.203613 3.034240 35 H 2.160695 4.172802 3.509392 1.090494 2.738305 36 H 2.170084 4.239827 2.690725 1.092343 3.443631 37 H 2.162210 4.697339 4.009986 1.092015 2.722317 38 H 3.227618 2.450272 2.685504 3.766776 3.750384 39 H 3.735665 3.917089 2.133652 3.578352 4.908648 40 H 5.159246 5.044454 3.426079 5.644750 6.480122 41 H 5.604433 5.735431 3.423563 5.339634 6.999260 42 H 4.942150 2.860752 3.752333 6.229791 5.529371 43 H 4.948824 5.364551 7.159264 5.825709 3.494257 44 H 6.457689 4.457045 4.797599 7.243228 7.037841 45 H 6.334158 6.888878 8.583804 6.863595 4.839089 46 H 4.581573 5.217830 6.174408 4.623678 3.728507 47 H 8.291673 8.766777 10.410587 8.612624 6.866392 48 H 7.060889 7.545700 8.551021 6.972853 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767558 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402632 4.184890 6.871077 4.129589 4.804665 22 C 6.652765 7.247259 1.368387 8.008431 8.521723 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745875 1.475047 9.258596 9.117028 25 C 4.534754 4.152871 7.385253 5.131175 4.785226 26 C 9.126270 9.106660 2.508024 10.487709 10.473745 27 C 8.100026 7.516494 2.484482 9.396018 8.888727 28 C 10.322355 10.101150 3.778898 11.675173 11.479559 29 C 9.423562 8.688067 3.763899 10.701181 10.047568 30 C 10.454804 9.913675 4.266649 11.771454 11.286288 31 C 11.808816 11.139386 5.704548 13.109998 12.500602 32 H 2.766073 3.847361 4.314957 3.986233 4.812350 33 H 4.123164 4.470968 3.661026 5.449163 5.722548 34 H 2.941936 4.209912 4.682402 4.229708 5.209675 35 H 4.550427 3.773941 4.072068 5.566393 4.932698 36 H 3.379808 2.959411 5.335495 4.154859 3.803473 37 H 4.573617 4.590054 4.289788 5.531353 5.540832 38 H 3.962455 2.850666 4.918424 5.012227 4.164724 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336196 4.693505 7.096399 3.998078 5.204743 43 H 7.568391 8.282363 2.213757 8.915575 9.545273 44 H 5.408982 4.672111 8.125678 5.877837 5.187709 45 H 9.249605 9.498258 2.735426 10.614455 10.840275 46 H 7.331525 6.551550 2.673655 8.582552 7.912743 47 H 11.258278 11.134490 4.655109 12.620059 12.511604 48 H 9.762798 8.772002 4.633949 10.984694 10.096533 21 22 23 24 25 21 C 0.000000 22 C 6.838789 0.000000 23 C 4.756432 8.826557 0.000000 24 C 7.935977 2.536607 9.768554 0.000000 25 C 2.091641 7.702866 5.217604 8.164008 0.000000 26 C 9.019646 3.022338 11.072350 1.401398 9.329279 27 C 8.102233 3.766833 9.714426 1.400883 7.982268 28 C 10.096247 4.404154 12.175173 2.421992 10.203771 29 C 9.283230 4.948127 10.949268 2.422092 8.983960 30 C 10.214396 5.202875 12.118762 2.791740 10.046012 31 C 11.476870 6.616593 13.395767 4.229655 11.165145 32 H 4.769656 4.230354 4.839222 5.697246 5.924822 33 H 3.245553 3.817818 6.101951 4.694186 3.888759 34 H 2.642637 4.446228 5.187799 5.973819 4.134747 35 H 6.321483 4.870493 5.692963 4.864233 6.511052 36 H 5.984275 5.798386 4.301780 6.375705 6.461959 37 H 6.875044 4.677482 5.930373 5.330645 7.535842 38 H 3.770733 5.622565 5.056353 5.623929 3.250717 39 H 4.679944 7.217277 3.372181 7.354276 4.237078 40 H 4.581982 8.525230 2.163095 9.987345 5.830089 41 H 5.641251 9.388976 2.141594 9.781055 5.299139 42 H 1.081186 6.863222 4.882306 8.275335 3.152559 43 H 7.558652 1.079931 9.797255 2.941660 8.488998 44 H 3.136003 8.552040 5.751044 8.775874 1.080514 45 H 9.163855 2.726649 11.317426 2.162043 9.695373 46 H 7.457109 4.031383 8.803730 2.146765 7.220779 47 H 10.970515 5.067832 13.169759 3.406303 11.140367 48 H 9.612630 5.890392 11.101030 3.406751 9.088455 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805412 6.152853 8.075669 7.531879 8.391884 33 H 5.793975 4.974068 6.893727 6.218474 7.075115 34 H 7.004481 6.441821 8.237044 7.763170 8.570214 35 H 6.184697 4.663338 7.125239 5.846751 6.979248 36 H 7.651411 6.350104 8.709227 7.585747 8.679468 37 H 6.461336 5.534574 7.555019 6.775355 7.690652 38 H 6.962716 5.268646 7.825778 6.358763 7.562034 39 H 8.745066 6.945772 9.631628 8.025417 9.311108 40 H 11.158250 10.231464 12.394077 11.563464 12.578626 41 H 11.162328 9.422294 12.094415 10.502072 11.793529 42 H 9.289254 8.602878 10.445435 9.838537 10.693847 43 H 2.915831 4.304332 4.246505 5.302459 5.276730 44 H 9.947875 8.450149 10.721569 9.342926 10.443899 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400817 3.328654 0.000000 34 H 9.948949 2.561721 1.782501 0.000000 35 H 8.227825 3.061641 4.270747 4.700124 0.000000 36 H 9.964087 2.502123 4.748385 4.521419 1.777446 37 H 9.003249 2.487972 4.909417 4.831386 1.774742 38 H 8.742603 4.038741 2.568724 3.507330 3.451258 39 H 10.468102 4.301948 4.513874 4.670639 3.444749 40 H 13.943664 4.520843 6.127501 4.696105 6.452380 41 H 12.943708 5.786635 6.577095 6.217058 5.483991 42 H 12.002998 4.678400 3.636189 2.534511 6.707336 43 H 6.618759 5.166376 4.632633 5.208065 5.933094 44 H 11.474950 6.864973 4.778419 5.186550 7.124947 45 H 4.587305 6.825598 5.997891 7.008168 6.640107 46 H 4.600529 5.593203 4.470933 5.942184 3.822972 47 H 2.674482 8.950904 7.788139 9.076916 8.139953 48 H 2.673190 8.068386 6.704392 8.303161 6.075084 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801581 0.000000 39 H 3.097205 4.633679 2.389003 0.000000 40 H 4.973712 6.199895 5.988070 4.955817 0.000000 41 H 4.461142 6.230689 4.723857 2.501634 4.297755 42 H 6.204818 6.991381 4.582106 5.345911 4.213254 43 H 6.842571 5.654555 6.600924 8.272235 9.366269 44 H 7.148850 8.296952 3.767700 4.597800 6.605427 45 H 7.951033 6.661105 7.482483 9.248829 11.197188 46 H 5.534217 4.945375 4.347684 5.924010 9.469618 47 H 9.689431 8.460515 8.859910 10.691180 13.301843 48 H 7.841338 7.199085 6.451515 8.004093 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127513 0.000000 43 H 10.431393 7.514579 0.000000 44 H 5.501833 4.169017 9.341485 0.000000 45 H 11.600507 9.311744 2.266641 10.393276 0.000000 46 H 8.400488 8.025071 4.774354 7.657021 4.295509 47 H 13.147516 11.272917 4.702306 11.668677 2.461120 48 H 10.446427 10.258391 6.322359 9.332960 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5899712956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 5.36D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000999 -0.000003227 -0.000002004 2 9 0.000000573 -0.000002422 -0.000000101 3 9 -0.000000346 0.000001278 0.000000704 4 8 -0.000000369 0.000001432 0.000000690 5 7 0.000000129 -0.000001161 0.000003419 6 7 -0.000000091 -0.000000227 -0.000001732 7 7 -0.000000081 0.000000461 0.000004371 8 7 -0.000000222 -0.000001409 0.000005376 9 7 -0.000000579 0.000002699 -0.000001188 10 6 -0.000000252 0.000000071 0.000000242 11 6 0.000000253 -0.000000491 -0.000001576 12 6 0.000000134 -0.000001437 0.000001465 13 6 -0.000000006 0.000000318 0.000000403 14 6 -0.000000037 0.000001123 -0.000002680 15 6 0.000000448 -0.000001014 -0.000001642 16 6 0.000000153 -0.000000839 0.000000038 17 6 -0.000000314 0.000001894 0.000000858 18 6 0.000000238 -0.000001248 -0.000001685 19 6 0.000000215 -0.000000631 0.000000413 20 6 -0.000000559 0.000002275 0.000000768 21 6 0.000000138 -0.000002037 0.000003651 22 6 0.000000553 -0.000002710 -0.000001780 23 6 -0.000000286 0.000000970 0.000000636 24 6 0.000000260 -0.000000297 -0.000001631 25 6 -0.000000441 0.000000097 0.000005025 26 6 0.000000581 -0.000001119 -0.000001975 27 6 -0.000000153 0.000001388 -0.000001292 28 6 0.000000201 -0.000000294 -0.000002198 29 6 -0.000000168 0.000002128 -0.000000976 30 6 -0.000000220 0.000001247 -0.000001383 31 6 -0.000000500 0.000002080 -0.000001242 32 1 0.000000419 -0.000001451 -0.000001885 33 1 0.000000223 -0.000001449 0.000001559 34 1 0.000000535 -0.000002529 0.000001061 35 1 -0.000000304 0.000001971 -0.000002387 36 1 -0.000000163 0.000001483 -0.000002674 37 1 0.000000098 0.000000640 -0.000004014 38 1 -0.000000417 0.000001506 0.000001883 39 1 -0.000000725 0.000002933 0.000000831 40 1 0.000000306 -0.000001603 0.000000108 41 1 -0.000000816 0.000003499 0.000001036 42 1 0.000000492 -0.000003143 0.000003412 43 1 0.000000909 -0.000003743 -0.000002075 44 1 -0.000000618 0.000001061 0.000006251 45 1 0.000000645 -0.000002360 -0.000002457 46 1 -0.000000419 0.000001935 -0.000000803 47 1 0.000000297 -0.000000978 -0.000002262 48 1 -0.000000712 0.000003327 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000110 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 2.27D-11 DEPred=-1.50D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.54222378D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26748 0.73252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11378 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 0.00000 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00001 0.00000 -0.00001 -1.01977 D11 1.05771 -0.00000 -0.00001 -0.00000 -0.00001 1.05770 D12 3.12697 -0.00000 -0.00001 -0.00000 -0.00001 3.12696 D13 1.96673 -0.00000 -0.00003 -0.00000 -0.00003 1.96670 D14 -2.23899 -0.00000 -0.00003 -0.00000 -0.00003 -2.23902 D15 -0.16973 -0.00000 -0.00002 -0.00000 -0.00003 -0.16976 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00001 0.00000 0.00001 -3.01911 D19 0.12974 0.00000 0.00001 0.00000 0.00001 0.12975 D20 -0.00440 0.00000 -0.00000 0.00000 -0.00000 -0.00440 D21 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 -0.00001 0.00000 -0.00001 -0.92972 D31 1.22382 -0.00000 -0.00001 0.00000 -0.00001 1.22382 D32 -3.00989 -0.00000 -0.00001 0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00001 0.00000 -0.00001 -2.99581 D34 -0.84227 -0.00000 -0.00001 0.00000 -0.00001 -0.84227 D35 1.20721 -0.00000 -0.00001 0.00000 -0.00000 1.20720 D36 1.16423 -0.00000 -0.00001 0.00000 -0.00001 1.16422 D37 -2.96542 -0.00000 -0.00001 0.00000 -0.00001 -2.96542 D38 -0.91594 0.00000 -0.00001 0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90139 -0.00000 -0.00000 0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 0.00000 -0.00000 0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 -0.00000 0.00000 -0.00000 -0.99529 D56 -3.08751 0.00000 -0.00000 0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05286 D62 -1.03935 -0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86188 -0.00000 -0.00000 0.00000 -0.00000 1.86188 D64 -1.28327 -0.00000 -0.00001 0.00000 -0.00000 -1.28327 D65 -2.25646 -0.00000 -0.00000 0.00000 -0.00000 -2.25646 D66 0.88158 -0.00000 -0.00001 0.00000 -0.00000 0.88158 D67 -0.17301 -0.00000 -0.00000 0.00000 -0.00000 -0.17301 D68 2.96503 -0.00000 -0.00001 0.00000 -0.00000 2.96503 D69 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95748 -0.00000 -0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 -0.00000 -0.00000 -0.00000 0.18417 D91 0.19220 -0.00000 -0.00000 -0.00000 -0.00000 0.19220 D92 -2.94933 -0.00000 -0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.430066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549748 2.613163 2 9 0 -3.555813 -0.925789 1.739878 3 9 0 -6.938344 -0.987082 -1.492577 4 8 0 -0.783351 0.307727 -1.220956 5 7 0 -2.204902 2.004744 0.785069 6 7 0 1.569476 -1.036500 0.238550 7 7 0 -1.995518 2.742866 -0.324585 8 7 0 -3.831080 3.466072 0.764901 9 7 0 8.697613 0.778754 -1.731855 10 6 0 -1.506806 -0.179094 -0.116106 11 6 0 -0.867421 -1.537308 0.291552 12 6 0 -1.388685 0.834273 1.047766 13 6 0 -2.976216 -0.397395 -0.489824 14 6 0 -0.783720 -2.490936 -0.902942 15 6 0 0.499035 -1.348821 0.899833 16 6 0 -3.934698 -0.765136 0.452709 17 6 0 -3.419987 -0.236706 -1.803084 18 6 0 2.669536 -0.932271 1.066361 19 6 0 -5.270004 -0.969432 0.152012 20 6 0 -4.751623 -0.432634 -2.158588 21 6 0 -3.307958 2.438364 1.413203 22 6 0 2.416826 -1.173148 2.389464 23 6 0 -5.651472 -0.795738 -1.169794 24 6 0 3.974368 -0.574137 0.479065 25 6 0 -2.994512 3.608090 -0.292215 26 6 0 5.158476 -0.666099 1.222938 27 6 0 4.034984 -0.132625 -0.849041 28 6 0 6.375837 -0.316997 0.660357 29 6 0 5.247869 0.217489 -1.423054 30 6 0 6.421640 0.126947 -0.666862 31 6 0 7.682358 0.487977 -1.256650 32 1 0 -1.519056 -1.968846 1.058450 33 1 0 -0.344514 1.144796 1.133317 34 1 0 -1.720172 0.407366 1.994171 35 1 0 -0.125939 -2.073288 -1.665878 36 1 0 -1.773970 -2.651231 -1.335289 37 1 0 -0.383408 -3.454974 -0.582199 38 1 0 -1.027228 1.242340 -1.341095 39 1 0 -2.694790 0.040896 -2.558924 40 1 0 -5.980316 -1.250651 0.919200 41 1 0 -5.092944 -0.308913 -3.179140 42 1 0 -3.676156 1.985224 2.323180 43 1 0 3.096206 -1.142885 3.228379 44 1 0 -3.115937 4.364885 -1.053811 45 1 0 5.135633 -1.024026 2.246407 46 1 0 3.118272 -0.065540 -1.422783 47 1 0 7.289909 -0.391372 1.238462 48 1 0 5.291621 0.561327 -2.450358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445796 0.000000 3 F 8.741559 4.679107 0.000000 4 O 4.530776 4.239652 6.295574 0.000000 5 N 4.975740 3.365211 6.045178 2.987442 0.000000 6 N 2.561234 5.341801 8.682295 3.077807 4.877887 7 N 5.885696 4.489494 6.301448 2.864041 1.349073 8 N 7.045468 4.507194 5.880637 4.817408 2.186399 9 N 9.345100 12.849313 15.737172 9.506396 11.256233 10 C 3.802517 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114331 6.351533 2.387237 3.818187 12 C 3.569923 2.876332 6.369411 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826756 14 C 3.953128 4.137473 6.363069 2.816673 5.008022 15 C 1.744473 4.162503 7.821067 2.981008 4.309391 16 C 5.225813 1.351358 3.585428 3.726013 3.282513 17 C 6.219882 3.611906 3.610861 2.754474 3.633053 18 C 2.534955 6.261681 9.942964 4.323407 5.697836 19 C 6.537330 2.337022 2.342722 4.862739 4.317561 20 C 7.374199 4.107457 2.352176 4.144209 4.592572 21 C 5.820729 3.389052 5.775547 4.225169 1.341384 22 C 1.715217 6.012950 10.130354 5.046707 5.833819 23 C 7.481097 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643098 11.097080 5.128708 6.702809 25 C 7.009243 5.000052 6.173353 4.079728 2.086802 26 C 4.698244 8.733470 12.402021 6.498174 7.845028 27 C 4.972982 8.059269 11.025342 4.852688 6.795207 28 C 6.073532 10.008680 13.503762 7.428566 8.890170 29 C 6.290370 9.424227 12.245800 6.035280 7.975831 30 C 6.755829 10.317472 13.431755 7.228527 8.947148 31 C 8.189495 11.716417 14.696816 8.467703 10.209168 32 H 2.789258 2.387612 6.069620 3.304503 4.041602 33 H 3.266055 3.868809 7.410724 2.536900 2.078901 34 H 3.218257 2.282881 6.428936 3.350314 2.061191 35 H 4.400737 4.967894 6.900634 2.509856 5.192261 36 H 4.818387 3.950793 5.428157 3.122472 5.134172 37 H 3.891547 4.674717 7.063035 3.837432 5.915724 38 H 5.159523 4.537282 6.319380 0.973350 2.547303 39 H 6.419169 4.489492 4.494617 2.348395 3.908834 40 H 6.954882 2.580167 2.608440 5.832431 4.986917 41 H 8.326442 5.190380 2.590350 4.773606 5.422983 42 H 5.678569 2.971316 5.834079 4.872701 2.128557 43 H 2.451321 6.819980 11.090712 6.078800 6.631672 44 H 7.964968 5.999119 6.591424 4.682886 3.127575 45 H 4.423837 8.706748 12.639711 6.987885 8.074181 46 H 4.905134 7.435447 10.098992 3.924631 6.123469 47 H 6.774302 10.870452 14.500229 8.468471 9.802978 48 H 7.116546 9.901853 12.364747 6.203308 8.291520 6 7 8 9 10 6 N 0.000000 7 N 5.225888 0.000000 8 N 7.050972 2.253730 0.000000 9 N 7.614984 10.962718 13.054639 0.000000 10 C 3.213166 2.969874 4.411991 10.375851 0.000000 11 C 2.488390 4.469017 5.834480 10.047298 1.555552 12 C 3.592399 2.427822 3.601621 10.462445 1.547728 13 C 4.647827 3.293981 4.151086 11.798484 1.531824 14 C 2.992644 5.403298 6.895945 10.063481 2.546876 15 C 1.296412 4.946099 6.476982 8.869556 2.534520 16 C 5.515018 4.082975 4.243976 12.912443 2.561572 17 C 5.450016 3.618414 4.524834 12.160281 2.551367 18 C 1.380677 6.099516 7.854573 6.862604 4.405376 19 C 6.840357 4.972983 4.703173 14.202093 3.854631 20 C 6.787283 4.587317 4.959244 13.510422 3.842506 21 C 6.102775 2.198893 1.322927 12.521159 3.526191 22 C 2.315838 6.493843 7.949710 7.761667 4.760348 23 C 7.360943 5.157721 5.021941 14.446147 4.320736 24 C 2.460718 6.876619 8.793748 5.387720 5.527527 25 C 6.533292 1.321987 1.355548 12.115423 4.072720 26 C 3.739938 8.074373 9.904381 4.831552 6.815878 27 C 2.842283 6.701526 8.799454 4.832192 5.590241 28 C 4.878188 8.967299 10.885941 3.509130 7.921994 29 C 4.226581 7.749246 9.887758 3.508719 6.891374 30 C 5.071181 8.820926 10.877406 2.595980 7.953443 31 C 6.475105 9.980709 12.062959 1.158064 9.283672 32 H 3.328744 4.933562 5.913541 10.941455 2.140781 33 H 3.036778 2.721234 4.204782 9.492273 2.159784 34 H 3.998593 3.302576 3.914425 11.070296 2.200621 35 H 2.752491 5.337577 7.093748 9.273271 2.810081 36 H 4.032735 5.492438 6.787039 11.026156 2.769339 37 H 3.215028 6.409250 7.848695 10.085193 3.494375 38 H 3.798850 2.054861 4.152324 9.743723 1.936768 39 H 5.212543 3.575177 4.906200 11.446192 2.725264 40 H 7.583436 5.777006 5.185606 15.052846 4.715123 41 H 7.523152 5.201527 5.603416 13.908885 4.717988 42 H 6.402590 3.226334 2.155260 13.077042 3.916691 43 H 3.358764 7.324497 8.677470 7.724790 5.770805 44 H 7.266240 2.101917 2.151048 12.364466 4.910839 45 H 4.092569 8.464796 10.136951 5.635981 7.100519 46 H 2.470134 5.936668 8.096403 5.651318 4.807458 47 H 5.842890 9.923997 11.780515 3.489070 8.902927 48 H 4.861856 7.898127 10.099461 3.487736 7.226034 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059512 0.000000 15 C 1.507560 2.889856 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839900 4.494285 17 C 3.548895 3.660674 1.395495 3.583533 4.888895 18 C 3.671031 4.426079 5.880673 4.269961 2.216375 19 C 4.441249 4.372684 2.449622 4.853313 5.829664 20 C 4.723401 4.816130 2.436818 4.643006 6.145140 21 C 4.797947 2.527898 3.431195 6.002858 5.394397 22 C 3.914093 4.506861 6.162547 4.777028 2.434704 23 C 5.056936 5.074038 2.788912 5.161387 6.512910 24 C 4.940221 5.573990 7.020014 5.312576 3.585404 25 C 5.598251 3.473945 4.010398 6.516034 6.180357 26 C 6.159377 6.719160 8.317389 6.569558 4.720264 27 C 5.225674 5.826573 7.025387 5.365114 4.128030 28 C 7.354589 7.858963 9.422859 7.643898 5.971500 29 C 6.589079 7.108390 8.299673 6.632205 5.513669 30 C 7.537819 8.027542 9.414137 7.669828 6.301561 31 C 8.921740 9.365579 10.722738 8.981844 7.721682 32 H 1.094982 2.806169 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190203 2.642767 34 H 2.721738 1.089870 2.897502 4.203613 3.034247 35 H 2.160695 4.172804 3.509387 1.090494 2.738305 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722317 38 H 3.227618 2.450271 2.685507 3.766779 3.750380 39 H 3.735669 3.917087 2.133652 3.578357 4.908649 40 H 5.159245 5.044454 3.426079 5.644742 6.480124 41 H 5.604435 5.735428 3.423563 5.339636 6.999261 42 H 4.942139 2.860751 3.752304 6.229772 5.529376 43 H 4.948824 5.364556 7.159266 5.825708 3.494257 44 H 6.457686 4.457045 4.797595 7.243223 7.037839 45 H 6.334159 6.888884 8.583805 6.863597 4.839090 46 H 4.581572 5.217847 6.174409 4.623670 3.728506 47 H 8.291673 8.766787 10.410587 8.612623 6.866393 48 H 7.060888 7.545718 8.551021 6.972845 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634788 6.767556 0.000000 19 C 1.383907 2.789598 7.992103 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402612 4.184861 6.871093 4.129564 4.804632 22 C 6.652769 7.247259 1.368387 8.008436 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911415 7.745873 1.475047 9.258598 9.117025 25 C 4.534751 4.152856 7.385259 5.131170 4.785209 26 C 9.126273 9.106657 2.508024 10.487712 10.473742 27 C 8.100028 7.516490 2.484482 9.396019 8.888722 28 C 10.322358 10.101146 3.778898 11.675175 11.479556 29 C 9.423564 8.688063 3.763899 10.701181 10.047562 30 C 10.454807 9.913670 4.266649 11.771455 11.286283 31 C 11.808818 11.139381 5.704548 13.109999 12.500596 32 H 2.766074 3.847366 4.314957 3.986235 4.812356 33 H 4.123165 4.470966 3.661037 5.449163 5.722546 34 H 2.941937 4.209911 4.682414 4.229708 5.209674 35 H 4.550419 3.773938 4.072067 5.566384 4.932693 36 H 3.379797 2.959414 5.335494 4.154849 3.803474 37 H 4.573611 4.590056 4.289785 5.531348 5.540834 38 H 3.962458 2.850667 4.918419 5.012230 4.164726 39 H 3.355144 1.083636 6.547194 3.873198 2.148269 40 H 2.153577 3.872235 8.656960 1.082684 3.413447 41 H 3.839271 2.167378 8.869552 3.400619 1.083205 42 H 3.336164 4.693470 7.096421 3.998038 5.204700 43 H 7.568397 8.282363 2.213758 8.915581 9.545275 44 H 5.408982 4.672098 8.125681 5.877836 5.187696 45 H 9.249609 9.498256 2.735426 10.614459 10.840274 46 H 7.331527 6.551546 2.673655 8.582551 7.912737 47 H 11.258281 11.134487 4.655109 12.620061 12.511600 48 H 9.762800 8.771997 4.633949 10.984693 10.096526 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756400 8.826561 0.000000 24 C 7.935997 2.536607 9.768553 0.000000 25 C 2.091640 7.702870 5.217593 8.164017 0.000000 26 C 9.019668 3.022338 11.072350 1.401398 9.329287 27 C 8.102255 3.766834 9.714424 1.400883 7.982281 28 C 10.096271 4.404155 12.175172 2.421992 10.203781 29 C 9.283255 4.948127 10.949265 2.422092 8.983975 30 C 10.214422 5.202876 12.118759 2.791740 10.046026 31 C 11.476898 6.616594 13.395764 4.229655 11.165160 32 H 4.769646 4.230354 4.839227 5.697246 5.924819 33 H 3.245559 3.817822 6.101950 4.694201 3.888759 34 H 2.642639 4.446238 5.187798 5.973833 4.134747 35 H 6.321471 4.870493 5.692956 4.864232 6.511045 36 H 5.984255 5.798386 4.301774 6.375703 6.461951 37 H 6.875032 4.677481 5.930371 5.330640 7.535836 38 H 3.770725 5.622558 5.056356 5.623925 3.250711 39 H 4.679917 7.217275 3.372181 7.354272 4.237059 40 H 4.581961 8.525237 2.163095 9.987348 5.830087 41 H 5.641216 9.388977 2.141594 9.781050 5.299118 42 H 1.081186 6.863245 4.882262 8.275361 3.152559 43 H 7.558672 1.079931 9.797259 2.941661 8.489004 44 H 3.136003 8.552041 5.751036 8.775880 1.080514 45 H 9.163875 2.726649 11.317427 2.162043 9.695378 46 H 7.457130 4.031383 8.803726 2.146765 7.220794 47 H 10.970539 5.067832 13.169759 3.406303 11.140376 48 H 9.612655 5.890393 11.101025 3.406751 9.088473 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805412 6.152853 8.075669 7.531879 8.391884 33 H 5.793986 4.974088 6.893740 6.218495 7.075133 34 H 7.004494 6.441838 8.237059 7.763188 8.570230 35 H 6.184697 4.663333 7.125238 5.846745 6.979245 36 H 7.651410 6.350099 8.709226 7.585742 8.679464 37 H 6.461333 5.534565 7.555015 6.775346 7.690645 38 H 6.962711 5.268647 7.825773 6.358764 7.562032 39 H 8.745062 6.945767 9.631622 8.025411 9.311101 40 H 11.158255 10.231466 12.394081 11.563465 12.578628 41 H 11.162324 9.422287 12.094409 10.502064 11.793522 42 H 9.289283 8.602904 10.445467 9.838566 10.693879 43 H 2.915832 4.304333 4.246506 5.302461 5.276731 44 H 9.947879 8.450159 10.721575 9.342938 10.443908 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400835 3.328652 0.000000 34 H 9.948966 2.561720 1.782501 0.000000 35 H 8.227821 3.061641 4.270753 4.700126 0.000000 36 H 9.964083 2.502122 4.748387 4.521417 1.777446 37 H 9.003241 2.487972 4.909420 4.831387 1.774742 38 H 8.742602 4.038741 2.568721 3.507329 3.451259 39 H 10.468095 4.301954 4.513871 4.670638 3.444750 40 H 13.943666 4.520845 6.127502 4.696106 6.452371 41 H 12.943699 5.786642 6.577092 6.217056 5.483987 42 H 12.003033 4.678386 3.636198 2.534513 6.707320 43 H 6.618760 5.166376 4.632637 5.208075 5.933095 44 H 11.474961 6.864971 4.778418 5.186551 7.124941 45 H 4.587305 6.825599 5.997897 7.008179 6.640110 46 H 4.600529 5.593202 4.470956 5.942202 3.822964 47 H 2.674482 8.950905 7.788150 9.076929 8.139953 48 H 2.673190 8.068385 6.704415 8.303180 6.075077 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964536 4.801582 0.000000 39 H 3.097215 4.633685 2.389003 0.000000 40 H 4.973700 6.199888 5.988073 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297755 42 H 6.204790 6.991364 4.582097 5.345880 4.213217 43 H 6.842571 5.654553 6.600916 8.272233 9.366278 44 H 7.148845 8.296947 3.767695 4.597783 6.605429 45 H 7.951034 6.661106 7.482475 9.248826 11.197194 46 H 5.534211 4.945363 4.347688 5.924005 9.469619 47 H 9.689430 8.460512 8.859904 10.691175 13.301848 48 H 7.841332 7.199073 6.451519 8.004086 11.903519 41 42 43 44 45 41 H 0.000000 42 H 6.127469 0.000000 43 H 10.431393 7.514608 0.000000 44 H 5.501815 4.169017 9.341487 0.000000 45 H 11.600505 9.311772 2.266641 10.393276 0.000000 46 H 8.400481 8.025094 4.774355 7.657033 4.295509 47 H 13.147511 11.272950 4.702307 11.668681 2.461120 48 H 10.446417 10.258420 6.322360 9.332975 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5902444577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2315 1690. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000784 -0.000003192 -0.000002015 2 9 0.000000554 -0.000002416 -0.000000061 3 9 -0.000000294 0.000001285 0.000000731 4 8 -0.000000342 0.000001408 0.000000676 5 7 0.000000092 -0.000001151 0.000003152 6 7 0.000000126 -0.000000187 -0.000001538 7 7 -0.000000327 0.000000303 0.000003888 8 7 -0.000000009 -0.000001248 0.000005400 9 7 -0.000000520 0.000002754 -0.000001208 10 6 -0.000000005 0.000000035 0.000000259 11 6 0.000000229 -0.000000444 -0.000001527 12 6 0.000000235 -0.000001493 0.000001478 13 6 -0.000000007 0.000000374 0.000000385 14 6 -0.000000047 0.000001044 -0.000002723 15 6 0.000000343 -0.000001074 -0.000001655 16 6 0.000000103 -0.000000889 0.000000246 17 6 -0.000000499 0.000001908 0.000000637 18 6 0.000000377 -0.000001133 -0.000001789 19 6 0.000000075 -0.000000601 0.000000283 20 6 -0.000000555 0.000002246 0.000000846 21 6 0.000000048 -0.000001926 0.000003956 22 6 0.000000705 -0.000002734 -0.000001970 23 6 -0.000000231 0.000000996 0.000000570 24 6 0.000000184 -0.000000318 -0.000001619 25 6 -0.000000307 0.000000025 0.000005265 26 6 0.000000333 -0.000001134 -0.000002079 27 6 -0.000000211 0.000001314 -0.000001085 28 6 0.000000180 -0.000000360 -0.000001934 29 6 -0.000000399 0.000002118 -0.000001017 30 6 -0.000000203 0.000001280 -0.000001431 31 6 -0.000000348 0.000002089 -0.000001320 32 1 0.000000406 -0.000001436 -0.000001891 33 1 0.000000214 -0.000001425 0.000001588 34 1 0.000000482 -0.000002582 0.000001078 35 1 -0.000000285 0.000001999 -0.000002394 36 1 -0.000000165 0.000001477 -0.000002676 37 1 0.000000100 0.000000659 -0.000004015 38 1 -0.000000456 0.000001535 0.000001901 39 1 -0.000000672 0.000002900 0.000000861 40 1 0.000000333 -0.000001589 0.000000142 41 1 -0.000000798 0.000003477 0.000001073 42 1 0.000000474 -0.000003139 0.000003503 43 1 0.000000935 -0.000003735 -0.000002083 44 1 -0.000000611 0.000001021 0.000006263 45 1 0.000000670 -0.000002379 -0.000002487 46 1 -0.000000364 0.000001951 -0.000000797 47 1 0.000000361 -0.000000985 -0.000002273 48 1 -0.000000684 0.000003372 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000022 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 1.96D-11 DEPred=-4.43D-11 R=-4.41D-01 Trust test=-4.41D-01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.25265814D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 -0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00000 0.00000 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00000 1.05770 D12 3.12696 0.00000 0.00000 0.00000 0.00000 3.12697 D13 1.96670 0.00000 0.00000 0.00001 0.00001 1.96671 D14 -2.23902 0.00000 0.00000 0.00001 0.00001 -2.23901 D15 -0.16976 0.00000 0.00000 0.00001 0.00001 -0.16975 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 -0.00000 0.00000 -0.00000 -0.00000 -3.01911 D19 0.12975 0.00000 0.00000 -0.00000 -0.00000 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20720 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16422 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91595 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25646 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88158 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17301 D68 2.96503 0.00000 0.00000 0.00000 0.00000 2.96503 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 0.00000 0.00000 -0.00000 -0.00000 0.18417 D91 0.19220 0.00000 0.00000 -0.00000 -0.00000 0.19220 D92 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.549804D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549759 2.613159 2 9 0 -3.555810 -0.925782 1.739881 3 9 0 -6.938349 -0.987076 -1.492567 4 8 0 -0.783352 0.307720 -1.220963 5 7 0 -2.204895 2.004743 0.785064 6 7 0 1.569474 -1.036503 0.238548 7 7 0 -1.995516 2.742860 -0.324595 8 7 0 -3.831067 3.466078 0.764903 9 7 0 8.697609 0.778772 -1.731845 10 6 0 -1.506806 -0.179098 -0.116110 11 6 0 -0.867423 -1.537313 0.291548 12 6 0 -1.388679 0.834271 1.047759 13 6 0 -2.976217 -0.397396 -0.489825 14 6 0 -0.783723 -2.490940 -0.902946 15 6 0 0.499034 -1.348827 0.899830 16 6 0 -3.934697 -0.765132 0.452712 17 6 0 -3.419990 -0.236711 -1.803085 18 6 0 2.669534 -0.932276 1.066360 19 6 0 -5.270005 -0.969425 0.152019 20 6 0 -4.751628 -0.432636 -2.158584 21 6 0 -3.307945 2.438370 1.413205 22 6 0 2.416823 -1.173156 2.389462 23 6 0 -5.651475 -0.795734 -1.169787 24 6 0 3.974366 -0.574138 0.479066 25 6 0 -2.994506 3.608088 -0.292220 26 6 0 5.158473 -0.666100 1.222940 27 6 0 4.034982 -0.132621 -0.849039 28 6 0 6.375834 -0.316993 0.660361 29 6 0 5.247867 0.217496 -1.423049 30 6 0 6.421637 0.126956 -0.666857 31 6 0 7.682355 0.487990 -1.256642 32 1 0 -1.519059 -1.968849 1.058446 33 1 0 -0.344507 1.144793 1.133307 34 1 0 -1.720164 0.407366 1.994167 35 1 0 -0.125939 -2.073294 -1.665881 36 1 0 -1.773972 -2.651233 -1.335293 37 1 0 -0.383414 -3.454980 -0.582202 38 1 0 -1.027229 1.242333 -1.341104 39 1 0 -2.694795 0.040887 -2.558926 40 1 0 -5.980316 -1.250640 0.919210 41 1 0 -5.092950 -0.308918 -3.179136 42 1 0 -3.676138 1.985234 2.323186 43 1 0 3.096203 -1.142895 3.228377 44 1 0 -3.115934 4.364881 -1.053817 45 1 0 5.135630 -1.024029 2.246407 46 1 0 3.118270 -0.065537 -1.422782 47 1 0 7.289906 -0.391367 1.238467 48 1 0 5.291619 0.561338 -2.450353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530780 4.239652 6.295574 0.000000 5 N 4.975743 3.365208 6.045177 2.987442 0.000000 6 N 2.561234 5.341798 8.682296 3.077808 4.877881 7 N 5.885701 4.489489 6.301443 2.864039 1.349073 8 N 7.045468 4.507192 5.880643 4.817411 2.186399 9 N 9.345099 12.849307 15.737175 9.506394 11.256217 10 C 3.802518 2.863680 5.661195 1.407507 2.463454 11 C 2.834360 3.114332 6.351533 2.387238 3.818186 12 C 3.569926 2.876331 6.369412 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826756 14 C 3.953126 4.137478 6.363072 2.816671 5.008021 15 C 1.744472 4.162501 7.821067 2.981010 4.309389 16 C 5.225810 1.351358 3.585428 3.726013 3.282511 17 C 6.219881 3.611907 3.610861 2.754474 3.633054 18 C 2.534955 6.261676 9.942964 4.323409 5.697830 19 C 6.537327 2.337022 2.342722 4.862739 4.317560 20 C 7.374198 4.107457 2.352176 4.144209 4.592573 21 C 5.820729 3.389052 5.775554 4.225171 1.341384 22 C 1.715217 6.012945 10.130352 5.046710 5.833817 23 C 7.481094 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643092 11.097080 5.128708 6.702799 25 C 7.009246 5.000048 6.173351 4.079729 2.086802 26 C 4.698244 8.733464 12.402020 6.498175 7.845019 27 C 4.972982 8.059264 11.025344 4.852687 6.795196 28 C 6.073532 10.008674 13.503762 7.428566 8.890159 29 C 6.290370 9.424221 12.245803 6.035278 7.975818 30 C 6.755829 10.317466 13.431757 7.228526 8.947135 31 C 8.189495 11.716410 14.696818 8.467702 10.209154 32 H 2.789257 2.387614 6.069617 3.304503 4.041602 33 H 3.266061 3.868808 7.410724 2.536899 2.078901 34 H 3.218256 2.282880 6.428937 3.350314 2.061191 35 H 4.400735 4.967898 6.900640 2.509855 5.192261 36 H 4.818386 3.950800 5.428162 3.122467 5.134172 37 H 3.891545 4.674721 7.063037 3.837431 5.915724 38 H 5.159528 4.537280 6.319379 0.973350 2.547303 39 H 6.419169 4.489492 4.494617 2.348395 3.908836 40 H 6.954877 2.580167 2.608440 5.832431 4.986914 41 H 8.326441 5.190380 2.590350 4.773606 5.422985 42 H 5.678565 2.971319 5.834091 4.872705 2.128557 43 H 2.451321 6.819974 11.090709 6.078804 6.631670 44 H 7.964972 5.999113 6.591419 4.682887 3.127575 45 H 4.423837 8.706742 12.639709 6.987887 8.074174 46 H 4.905134 7.435443 10.098995 3.924629 6.123457 47 H 6.774302 10.870445 14.500229 8.468472 9.802967 48 H 7.116546 9.901848 12.364750 6.203305 8.291505 6 7 8 9 10 6 N 0.000000 7 N 5.225885 0.000000 8 N 7.050967 2.253730 0.000000 9 N 7.614984 10.962706 13.054619 0.000000 10 C 3.213164 2.969872 4.411993 10.375847 0.000000 11 C 2.488390 4.469016 5.834481 10.047298 1.555552 12 C 3.592393 2.427822 3.601622 10.462432 1.547728 13 C 4.647827 3.293977 4.151090 11.798483 1.531824 14 C 2.992646 5.403295 6.895948 10.063486 2.546875 15 C 1.296412 4.946099 6.476981 8.869556 2.534520 16 C 5.515017 4.082969 4.243977 12.912439 2.561572 17 C 5.450017 3.618411 4.524842 12.160283 2.551367 18 C 1.380676 6.099514 7.854566 6.862604 4.405375 19 C 6.840356 4.972977 4.703175 14.202091 3.854631 20 C 6.787284 4.587313 4.959252 13.510425 3.842506 21 C 6.102768 2.198893 1.322927 12.521139 3.526194 22 C 2.315838 6.493845 7.949705 7.761667 4.760348 23 C 7.360944 5.157716 5.021947 14.446148 4.320736 24 C 2.460718 6.876615 8.793737 5.387720 5.527525 25 C 6.533289 1.321987 1.355548 12.115408 4.072720 26 C 3.739938 8.074369 9.904368 4.831552 6.815876 27 C 2.842283 6.701518 8.799441 4.832192 5.590238 28 C 4.878188 8.967293 10.885926 3.509130 7.921991 29 C 4.226581 7.749236 9.887742 3.508719 6.891370 30 C 5.071181 8.820916 10.877390 2.595980 7.953439 31 C 6.475105 9.980698 12.062941 1.158064 9.283668 32 H 3.328744 4.933561 5.913543 10.941456 2.140781 33 H 3.036770 2.721236 4.204781 9.492257 2.159784 34 H 3.998584 3.302576 3.914424 11.070280 2.200621 35 H 2.752492 5.337574 7.093752 9.273276 2.810081 36 H 4.032737 5.492434 6.787043 11.026160 2.769339 37 H 3.215032 6.409248 7.848697 10.085203 3.494375 38 H 3.798850 2.054860 4.152326 9.743718 1.936768 39 H 5.212545 3.575176 4.906209 11.446196 2.725264 40 H 7.583435 5.776999 5.185606 15.052843 4.715123 41 H 7.523154 5.201524 5.603427 13.908891 4.717988 42 H 6.402582 3.226334 2.155260 13.077020 3.916695 43 H 3.358764 7.324500 8.677465 7.724789 5.770805 44 H 7.266238 2.101917 2.151048 12.364453 4.910839 45 H 4.092568 8.464795 10.136941 5.635981 7.100517 46 H 2.470134 5.936659 8.096391 5.651318 4.807454 47 H 5.842891 9.923991 11.780500 3.489070 8.902925 48 H 4.861856 7.898115 10.099444 3.487736 7.226030 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839904 4.494283 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426073 5.880673 4.269963 2.216375 19 C 4.441250 4.372684 2.449622 4.853318 5.829663 20 C 4.723400 4.816131 2.436818 4.643007 6.145140 21 C 4.797949 2.527898 3.431200 6.002862 5.394395 22 C 3.914093 4.506858 6.162546 4.777028 2.434704 23 C 5.056935 5.074038 2.788912 5.161390 6.512909 24 C 4.940221 5.573981 7.020013 5.312579 3.585403 25 C 5.598251 3.473945 4.010397 6.516034 6.180357 26 C 6.159377 6.719151 8.317388 6.569560 4.720264 27 C 5.225674 5.826561 7.025386 5.365118 4.128030 28 C 7.354589 7.858953 9.422858 7.643902 5.971500 29 C 6.589079 7.108378 8.299671 6.632210 5.513669 30 C 7.537820 8.027530 9.414135 7.669832 6.301561 31 C 8.921740 9.365566 10.722736 8.981848 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721737 1.089870 2.897503 4.203613 3.034242 35 H 2.160695 4.172803 3.509390 1.090494 2.738305 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735667 3.917088 2.133652 3.578354 4.908649 40 H 5.159246 5.044453 3.426079 5.644748 6.480122 41 H 5.604434 5.735430 3.423563 5.339636 6.999261 42 H 4.942142 2.860752 3.752312 6.229777 5.529372 43 H 4.948824 5.364554 7.159265 5.825708 3.494257 44 H 6.457686 4.457045 4.797593 7.243222 7.037840 45 H 6.334159 6.888878 8.583804 6.863598 4.839090 46 H 4.581572 5.217836 6.174408 4.623674 3.728506 47 H 8.291674 8.766777 10.410586 8.612626 6.866393 48 H 7.060888 7.545704 8.551020 6.972850 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402615 4.184869 6.871085 4.129569 4.804641 22 C 6.652766 7.247259 1.368387 8.008432 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745874 1.475047 9.258596 9.117027 25 C 4.534748 4.152858 7.385256 5.131166 4.785210 26 C 9.126270 9.106658 2.508024 10.487709 10.473744 27 C 8.100025 7.516492 2.484482 9.396017 8.888725 28 C 10.322355 10.101148 3.778898 11.675173 11.479557 29 C 9.423562 8.688065 3.763899 10.701180 10.047565 30 C 10.454804 9.913672 4.266649 11.771453 11.286286 31 C 11.808815 11.139383 5.704548 13.109997 12.500599 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123164 4.470966 3.661030 5.449162 5.722546 34 H 2.941937 4.209912 4.682405 4.229708 5.209675 35 H 4.550424 3.773941 4.072068 5.566390 4.932698 36 H 3.379803 2.959412 5.335495 4.154855 3.803473 37 H 4.573614 4.590055 4.289788 5.531351 5.540833 38 H 3.962456 2.850667 4.918421 5.012229 4.164726 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336171 4.693481 7.096409 3.998048 5.204713 43 H 7.568393 8.282363 2.213758 8.915577 9.545274 44 H 5.408978 4.672098 8.125680 5.877830 5.187695 45 H 9.249605 9.498257 2.735426 10.614456 10.840275 46 H 7.331525 6.551548 2.673655 8.582551 7.912740 47 H 11.258278 11.134488 4.655109 12.620059 12.511602 48 H 9.762797 8.771999 4.633949 10.984693 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838799 0.000000 23 C 4.756407 8.826559 0.000000 24 C 7.935985 2.536607 9.768553 0.000000 25 C 2.091641 7.702870 5.217591 8.164010 0.000000 26 C 9.019654 3.022337 11.072350 1.401398 9.329280 27 C 8.102241 3.766834 9.714425 1.400883 7.982271 28 C 10.096255 4.404154 12.175172 2.421992 10.203771 29 C 9.283239 4.948127 10.949266 2.422092 8.983963 30 C 10.214404 5.202875 12.118760 2.791740 10.046014 31 C 11.476879 6.616593 13.395765 4.229655 11.165146 32 H 4.769649 4.230354 4.839224 5.697246 5.924819 33 H 3.245558 3.817821 6.101950 4.694189 3.888759 34 H 2.642639 4.446232 5.187799 5.973822 4.134747 35 H 6.321474 4.870492 5.692962 4.864233 6.511046 36 H 5.984260 5.798386 4.301778 6.375705 6.461950 37 H 6.875035 4.677482 5.930372 5.330646 7.535836 38 H 3.770727 5.622562 5.056354 5.623925 3.250712 39 H 4.679926 7.217277 3.372181 7.354274 4.237063 40 H 4.581964 8.525233 2.163095 9.987345 5.830082 41 H 5.641226 9.388977 2.141594 9.781053 5.299121 42 H 1.081186 6.863235 4.882274 8.275347 3.152559 43 H 7.558665 1.079931 9.797257 2.941661 8.489004 44 H 3.136003 8.552043 5.751032 8.775875 1.080514 45 H 9.163863 2.726649 11.317426 2.162043 9.695373 46 H 7.457118 4.031383 8.803728 2.146765 7.220784 47 H 10.970523 5.067831 13.169758 3.406303 11.140367 48 H 9.612638 5.890393 11.101027 3.406751 9.088459 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075669 7.531879 8.391884 33 H 5.793976 4.974073 6.893728 6.218479 7.075118 34 H 7.004482 6.441825 8.237046 7.763174 8.570216 35 H 6.184698 4.663336 7.125241 5.846749 6.979248 36 H 7.651412 6.350102 8.709229 7.585745 8.679468 37 H 6.461339 5.534572 7.555022 6.775354 7.690653 38 H 6.962711 5.268644 7.825772 6.358760 7.562029 39 H 8.745065 6.945770 9.631625 8.025414 9.311105 40 H 11.158251 10.231464 12.394077 11.563463 12.578625 41 H 11.162326 9.422292 12.094413 10.502069 11.793526 42 H 9.289266 8.602888 10.445448 9.838548 10.693859 43 H 2.915831 4.304333 4.246505 5.302461 5.276730 44 H 9.947874 8.450152 10.721568 9.342927 10.443898 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400819 3.328655 0.000000 34 H 9.948951 2.561721 1.782501 0.000000 35 H 8.227826 3.061641 4.270750 4.700125 0.000000 36 H 9.964087 2.502123 4.748386 4.521419 1.777446 37 H 9.003250 2.487971 4.909419 4.831387 1.774742 38 H 8.742598 4.038741 2.568721 3.507329 3.451258 39 H 10.468098 4.301951 4.513872 4.670639 3.444751 40 H 13.943663 4.520844 6.127501 4.696106 6.452378 41 H 12.943704 5.786638 6.577092 6.217058 5.483991 42 H 12.003011 4.678390 3.636195 2.534512 6.707325 43 H 6.618760 5.166376 4.632637 5.208068 5.933094 44 H 11.474950 6.864970 4.778419 5.186550 7.124941 45 H 4.587305 6.825600 5.997890 7.008169 6.640110 46 H 4.600529 5.593202 4.470941 5.942190 3.822968 47 H 2.674482 8.950905 7.788139 9.076917 8.139955 48 H 2.673190 8.068385 6.704398 8.303166 6.075081 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801581 0.000000 39 H 3.097209 4.633682 2.389004 0.000000 40 H 4.973708 6.199893 5.988071 4.955817 0.000000 41 H 4.461144 6.230691 4.723858 2.501634 4.297755 42 H 6.204799 6.991369 4.582100 5.345890 4.213225 43 H 6.842571 5.654554 6.600921 8.272235 9.366272 44 H 7.148842 8.296946 3.767695 4.597786 6.605422 45 H 7.951036 6.661110 7.482477 9.248828 11.197190 46 H 5.534213 4.945371 4.347684 5.924008 9.469618 47 H 9.689433 8.460519 8.859903 10.691178 13.301844 48 H 7.841336 7.199082 6.451513 8.004090 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127482 0.000000 43 H 10.431393 7.514596 0.000000 44 H 5.501815 4.169017 9.341490 0.000000 45 H 11.600506 9.311756 2.266640 10.393274 0.000000 46 H 8.400486 8.025080 4.774355 7.657025 4.295509 47 H 13.147514 11.272930 4.702306 11.668674 2.461120 48 H 10.446422 10.258402 6.322360 9.332963 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5904666503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000774 -0.000003111 -0.000001989 2 9 0.000000552 -0.000002437 -0.000000045 3 9 -0.000000250 0.000001271 0.000000726 4 8 -0.000000351 0.000001374 0.000000700 5 7 0.000000227 -0.000001185 0.000003213 6 7 0.000000065 -0.000000235 -0.000001536 7 7 -0.000000276 0.000000552 0.000003970 8 7 -0.000000110 -0.000001366 0.000005288 9 7 -0.000000508 0.000002700 -0.000001237 10 6 0.000000046 0.000000039 0.000000195 11 6 0.000000278 -0.000000499 -0.000001532 12 6 0.000000253 -0.000001529 0.000001491 13 6 0.000000069 0.000000390 0.000000405 14 6 -0.000000038 0.000001044 -0.000002716 15 6 0.000000361 -0.000001080 -0.000001696 16 6 0.000000047 -0.000000913 0.000000279 17 6 -0.000000577 0.000001953 0.000000560 18 6 0.000000372 -0.000001086 -0.000001824 19 6 0.000000072 -0.000000632 0.000000263 20 6 -0.000000560 0.000002248 0.000000894 21 6 -0.000000138 -0.000001863 0.000003899 22 6 0.000000698 -0.000002770 -0.000001948 23 6 -0.000000242 0.000001002 0.000000545 24 6 0.000000198 -0.000000300 -0.000001597 25 6 -0.000000262 0.000000007 0.000005297 26 6 0.000000329 -0.000001111 -0.000002066 27 6 -0.000000199 0.000001315 -0.000001086 28 6 0.000000189 -0.000000368 -0.000001972 29 6 -0.000000366 0.000002113 -0.000001021 30 6 -0.000000167 0.000001273 -0.000001452 31 6 -0.000000421 0.000002114 -0.000001265 32 1 0.000000406 -0.000001428 -0.000001889 33 1 0.000000219 -0.000001431 0.000001583 34 1 0.000000471 -0.000002588 0.000001097 35 1 -0.000000294 0.000001997 -0.000002390 36 1 -0.000000172 0.000001472 -0.000002679 37 1 0.000000099 0.000000659 -0.000004015 38 1 -0.000000468 0.000001544 0.000001909 39 1 -0.000000662 0.000002932 0.000000872 40 1 0.000000343 -0.000001609 0.000000136 41 1 -0.000000792 0.000003488 0.000001084 42 1 0.000000475 -0.000003183 0.000003480 43 1 0.000000939 -0.000003744 -0.000002066 44 1 -0.000000600 0.000001031 0.000006282 45 1 0.000000672 -0.000002368 -0.000002484 46 1 -0.000000370 0.000001956 -0.000000799 47 1 0.000000353 -0.000000989 -0.000002273 48 1 -0.000000685 0.000003353 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000074 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -9.09D-12 DEPred=-1.55D-12 R= 5.87D+00 Trust test= 5.87D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.28555447D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02898 -0.00000 0.00000 -0.00002 -0.00002 3.02896 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00002 -0.00002 -1.01978 D11 1.05770 -0.00000 0.00000 -0.00002 -0.00002 1.05768 D12 3.12697 -0.00000 0.00000 -0.00002 -0.00002 3.12694 D13 1.96671 -0.00000 0.00000 -0.00005 -0.00005 1.96666 D14 -2.23901 -0.00000 0.00000 -0.00005 -0.00005 -2.23906 D15 -0.16975 -0.00000 0.00000 -0.00005 -0.00005 -0.16980 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00002 0.00002 -3.01908 D19 0.12975 0.00000 0.00000 0.00003 0.00003 0.12978 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00002 -0.00002 -0.92973 D31 1.22382 -0.00000 0.00000 -0.00002 -0.00002 1.22381 D32 -3.00989 -0.00000 0.00000 -0.00002 -0.00002 -3.00990 D33 -2.99581 -0.00000 0.00000 -0.00002 -0.00002 -2.99583 D34 -0.84227 -0.00000 0.00000 -0.00002 -0.00002 -0.84229 D35 1.20721 -0.00000 0.00000 -0.00002 -0.00002 1.20719 D36 1.16423 -0.00000 0.00000 -0.00002 -0.00002 1.16421 D37 -2.96542 -0.00000 0.00000 -0.00002 -0.00002 -2.96544 D38 -0.91594 -0.00000 0.00000 -0.00002 -0.00002 -0.91596 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04300 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 -0.00000 0.00000 -0.00001 -0.00001 1.18181 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95865 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06344 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12914 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03936 D63 1.86188 -0.00000 0.00000 -0.00001 -0.00001 1.86187 D64 -1.28326 -0.00000 0.00000 -0.00001 -0.00001 -1.28328 D65 -2.25645 -0.00000 0.00000 -0.00001 -0.00001 -2.25647 D66 0.88159 -0.00000 0.00000 -0.00002 -0.00002 0.88157 D67 -0.17301 -0.00000 0.00000 -0.00001 -0.00001 -0.17302 D68 2.96503 -0.00000 0.00000 -0.00002 -0.00002 2.96502 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 0.00000 -0.00000 -0.00000 0.18416 D91 0.19220 -0.00000 0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.042773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758494 -1.549719 2.613175 2 9 0 -3.555821 -0.925816 1.739871 3 9 0 -6.938327 -0.987091 -1.492611 4 8 0 -0.783344 0.307751 -1.220928 5 7 0 -2.204924 2.004748 0.785091 6 7 0 1.569481 -1.036490 0.238557 7 7 0 -1.995517 2.742888 -0.324548 8 7 0 -3.831139 3.466036 0.764878 9 7 0 8.697623 0.778699 -1.731890 10 6 0 -1.506806 -0.179081 -0.116088 11 6 0 -0.867416 -1.537294 0.291568 12 6 0 -1.388702 0.834280 1.047791 13 6 0 -2.976210 -0.397388 -0.489821 14 6 0 -0.783715 -2.490920 -0.902927 15 6 0 0.499042 -1.348803 0.899845 16 6 0 -3.934697 -0.765150 0.452700 17 6 0 -3.419973 -0.236683 -1.803081 18 6 0 2.669544 -0.932259 1.066364 19 6 0 -5.270000 -0.969451 0.151991 20 6 0 -4.751606 -0.432615 -2.158597 21 6 0 -3.308017 2.438333 1.413187 22 6 0 2.416837 -1.173124 2.389469 23 6 0 -5.651459 -0.795741 -1.169815 24 6 0 3.974376 -0.574135 0.479061 25 6 0 -2.994534 3.608087 -0.292206 26 6 0 5.158486 -0.666093 1.222932 27 6 0 4.034992 -0.132641 -0.849051 28 6 0 6.375848 -0.317005 0.660343 29 6 0 5.247877 0.217459 -1.423072 30 6 0 6.421649 0.126921 -0.666882 31 6 0 7.682368 0.487935 -1.256678 32 1 0 -1.519047 -1.968835 1.058467 33 1 0 -0.344535 1.144811 1.133354 34 1 0 -1.720198 0.407367 1.994191 35 1 0 -0.125940 -2.073268 -1.665866 36 1 0 -1.773966 -2.651220 -1.335269 37 1 0 -0.383397 -3.454957 -0.582187 38 1 0 -1.027220 1.242365 -1.341060 39 1 0 -2.694774 0.040936 -2.558912 40 1 0 -5.980315 -1.250687 0.919170 41 1 0 -5.092920 -0.308881 -3.179150 42 1 0 -3.676238 1.985172 2.323145 43 1 0 3.096219 -1.142859 3.228382 44 1 0 -3.115948 4.364889 -1.053795 45 1 0 5.135644 -1.024006 2.246406 46 1 0 3.118278 -0.065559 -1.422792 47 1 0 7.289920 -0.391377 1.238447 48 1 0 5.291628 0.561283 -2.450382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445810 0.000000 3 F 8.741572 4.679107 0.000000 4 O 4.530762 4.239651 6.295574 0.000000 5 N 4.975739 3.365224 6.045174 2.987441 0.000000 6 N 2.561234 5.341809 8.682292 3.077802 4.877906 7 N 5.885684 4.489517 6.301467 2.864045 1.349074 8 N 7.045476 4.507191 5.880580 4.817390 2.186400 9 N 9.345100 12.849334 15.737161 9.506399 11.256284 10 C 3.802513 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114324 6.351534 2.387237 3.818188 12 C 3.569921 2.876337 6.369409 2.406403 1.450939 13 C 4.990437 2.363622 4.129371 2.416692 2.826755 14 C 3.953131 4.137452 6.363056 2.816680 5.008021 15 C 1.744473 4.162508 7.821070 2.981000 4.309398 16 C 5.225824 1.351358 3.585427 3.726013 3.282519 17 C 6.219886 3.611907 3.610861 2.754474 3.633042 18 C 2.534955 6.261695 9.942965 4.323398 5.697857 19 C 6.537345 2.337023 2.342722 4.862739 4.317565 20 C 7.374207 4.107457 2.352176 4.144209 4.592562 21 C 5.820742 3.389045 5.775495 4.225152 1.341385 22 C 1.715217 6.012968 10.130363 5.046693 5.833831 23 C 7.481109 3.588160 1.340464 4.991878 4.852112 24 C 3.980968 7.643114 11.097077 5.128703 6.702839 25 C 7.009238 5.000065 6.173341 4.079718 2.086803 26 C 4.698244 8.733489 12.402020 6.498166 7.845057 27 C 4.972983 8.059285 11.025334 4.852690 6.795249 28 C 6.073533 10.008700 13.503758 7.428561 8.890205 29 C 6.290371 9.424244 12.245789 6.035283 7.975878 30 C 6.755829 10.317491 13.431747 7.228526 8.947191 31 C 8.189495 11.716437 14.696806 8.467705 10.209216 32 H 2.789260 2.387603 6.069631 3.304503 4.041599 33 H 3.266043 3.868813 7.410721 2.536901 2.078901 34 H 3.218267 2.282886 6.428933 3.350315 2.061191 35 H 4.400742 4.967875 6.900610 2.509861 5.192262 36 H 4.818389 3.950761 5.428140 3.122485 5.134169 37 H 3.891553 4.674696 7.063027 3.837436 5.915724 38 H 5.159505 4.537286 6.319385 0.973350 2.547300 39 H 6.419169 4.489493 4.494617 2.348395 3.908819 40 H 6.954899 2.580168 2.608439 5.832432 4.986924 41 H 8.326449 5.190380 2.590350 4.773606 5.422970 42 H 5.678593 2.971289 5.834001 4.872681 2.128557 43 H 2.451321 6.820001 11.090724 6.078786 6.631683 44 H 7.964959 5.999135 6.591421 4.682878 3.127576 45 H 4.423837 8.706766 12.639714 6.987875 8.074202 46 H 4.905135 7.435461 10.098981 3.924636 6.123513 47 H 6.774302 10.870472 14.500227 8.468465 9.803011 48 H 7.116547 9.901870 12.364732 6.203315 8.291572 6 7 8 9 10 6 N 0.000000 7 N 5.225897 0.000000 8 N 7.050989 2.253730 0.000000 9 N 7.614984 10.962751 13.054712 0.000000 10 C 3.213171 2.969882 4.411973 10.375863 0.000000 11 C 2.488389 4.469023 5.834466 10.047297 1.555553 12 C 3.592422 2.427823 3.601621 10.462489 1.547729 13 C 4.647827 3.293996 4.151051 11.798488 1.531824 14 C 2.992639 5.403308 6.895918 10.063467 2.546875 15 C 1.296411 4.946099 6.476987 8.869556 2.534520 16 C 5.515021 4.082997 4.243950 12.912452 2.561572 17 C 5.450012 3.618423 4.524777 12.160272 2.551367 18 C 1.380677 6.099520 7.854602 6.862604 4.405380 19 C 6.840357 4.973006 4.703138 14.202096 3.854631 20 C 6.787279 4.587328 4.959178 13.510408 3.842505 21 C 6.102798 2.198893 1.322927 12.521234 3.526173 22 C 2.315838 6.493836 7.949736 7.761668 4.760347 23 C 7.360941 5.157740 5.021887 14.446140 4.320736 24 C 2.460718 6.876632 8.793790 5.387720 5.527534 25 C 6.533302 1.321987 1.355549 12.115472 4.072713 26 C 3.739939 8.074380 9.904426 4.831552 6.815884 27 C 2.842283 6.701553 8.799503 4.832192 5.590252 28 C 4.878188 8.967313 10.885996 3.509129 7.922001 29 C 4.226581 7.749278 9.887816 3.508719 6.891385 30 C 5.071181 8.820950 10.877467 2.595980 7.953453 31 C 6.475105 9.980739 12.063027 1.158064 9.283684 32 H 3.328743 4.933567 5.913525 10.941453 2.140781 33 H 3.036807 2.721226 4.204791 9.492328 2.159784 34 H 3.998620 3.302576 3.914427 11.070346 2.200622 35 H 2.752488 5.337585 7.093723 9.273259 2.810080 36 H 4.032731 5.492453 6.787002 11.026143 2.769340 37 H 3.215017 6.409258 7.848672 10.085166 3.494375 38 H 3.798846 2.054864 4.152307 9.743732 1.936768 39 H 5.212538 3.575177 4.906141 11.446178 2.725265 40 H 7.583439 5.777032 5.185580 15.052854 4.715123 41 H 7.523145 5.201534 5.603343 13.908863 4.717988 42 H 6.402618 3.226334 2.155260 13.077129 3.916667 43 H 3.358765 7.324488 8.677503 7.724792 5.770804 44 H 7.266245 2.101917 2.151048 12.364507 4.910835 45 H 4.092570 8.464794 10.136991 5.635981 7.100522 46 H 2.470133 5.936701 8.096448 5.651319 4.807470 47 H 5.842891 9.924007 11.780571 3.489069 8.902934 48 H 4.861855 7.898168 10.099523 3.487737 7.226048 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521303 2.530106 0.000000 14 C 1.530760 3.902341 3.059504 0.000000 15 C 1.507560 2.889865 3.861831 2.489956 0.000000 16 C 3.167078 3.065028 1.393661 3.839882 4.494288 17 C 3.548900 3.660669 1.395495 3.583534 4.888895 18 C 3.671030 4.426101 5.880676 4.269957 2.216375 19 C 4.441247 4.372685 2.449622 4.853295 5.829668 20 C 4.723405 4.816126 2.436818 4.643003 6.145141 21 C 4.797934 2.527898 3.431158 6.002834 5.394406 22 C 3.914093 4.506873 6.162551 4.777028 2.434704 23 C 5.056937 5.074036 2.788912 5.161375 6.512912 24 C 4.940221 5.574021 7.020016 5.312569 3.585404 25 C 5.598246 3.473944 4.010389 6.516025 6.180357 26 C 6.159376 6.719187 8.317392 6.569553 4.720264 27 C 5.225673 5.826612 7.025389 5.365102 4.128029 28 C 7.354588 7.858996 9.422862 7.643890 5.971500 29 C 6.589078 7.108433 8.299675 6.632191 5.513669 30 C 7.537818 8.027581 9.414139 7.669816 6.301561 31 C 8.921739 9.365621 10.722741 8.981831 7.721682 32 H 1.094982 2.806164 2.643854 2.158785 2.117141 33 H 2.859317 1.092719 3.455255 4.190210 2.642775 34 H 2.721741 1.089870 2.897501 4.203613 3.034263 35 H 2.160695 4.172810 3.509373 1.090494 2.738307 36 H 2.170084 4.239825 2.690712 1.092343 3.443630 37 H 2.162210 4.697342 4.009980 1.092015 2.722315 38 H 3.227618 2.450268 2.685510 3.766785 3.750371 39 H 3.735677 3.917081 2.133653 3.578369 4.908649 40 H 5.159241 5.044456 3.426079 5.644721 6.480129 41 H 5.604441 5.735423 3.423563 5.339637 6.999262 42 H 4.942120 2.860751 3.752253 6.229737 5.529388 43 H 4.948824 5.364567 7.159271 5.825708 3.494257 44 H 6.457683 4.457044 4.797591 7.243217 7.037836 45 H 6.334160 6.888904 8.583808 6.863596 4.839090 46 H 4.581571 5.217889 6.174410 4.623655 3.728506 47 H 8.291673 8.766817 10.410590 8.612616 6.866393 48 H 7.060887 7.545764 8.551023 6.972829 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634796 6.767553 0.000000 19 C 1.383907 2.789598 7.992110 0.000000 20 C 2.756228 1.392130 8.107002 2.428115 0.000000 21 C 3.402582 4.184809 6.871129 4.129526 4.804574 22 C 6.652781 7.247258 1.368388 8.008448 8.521727 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911424 7.745867 1.475047 9.258604 9.117019 25 C 4.534753 4.152830 7.385271 5.131170 4.785184 26 C 9.126283 9.106652 2.508024 10.487719 10.473737 27 C 8.100035 7.516482 2.484482 9.396021 8.888711 28 C 10.322368 10.101139 3.778898 11.675182 11.479547 29 C 9.423571 8.688054 3.763899 10.701182 10.047549 30 C 10.454815 9.913662 4.266649 11.771459 11.286271 31 C 11.808827 11.139372 5.704549 13.110002 12.500583 32 H 2.766075 3.847379 4.314957 3.986240 4.812370 33 H 4.123166 4.470962 3.661063 5.449163 5.722542 34 H 2.941938 4.209907 4.682446 4.229708 5.209669 35 H 4.550399 3.773927 4.072065 5.566361 4.932678 36 H 3.379771 2.959421 5.335490 4.154821 3.803474 37 H 4.573596 4.590061 4.289776 5.531333 5.540836 38 H 3.962463 2.850669 4.918409 5.012237 4.164729 39 H 3.355144 1.083636 6.547186 3.873199 2.148269 40 H 2.153577 3.872236 8.656971 1.082684 3.413447 41 H 3.839270 2.167378 8.869545 3.400619 1.083205 42 H 3.336111 4.693405 7.096468 3.997973 5.204625 43 H 7.568411 8.282363 2.213758 8.915597 9.545278 44 H 5.408991 4.672080 8.125686 5.877844 5.187679 45 H 9.249620 9.498253 2.735427 10.614469 10.840272 46 H 7.331532 6.551537 2.673655 8.582551 7.912725 47 H 11.258292 11.134480 4.655109 12.620069 12.511593 48 H 9.762806 8.771986 4.633949 10.984693 10.096510 21 22 23 24 25 21 C 0.000000 22 C 6.838838 0.000000 23 C 4.756348 8.826569 0.000000 24 C 7.936045 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217580 8.164040 0.000000 26 C 9.019719 3.022338 11.072351 1.401398 9.329308 27 C 8.102309 3.766835 9.714418 1.400883 7.982315 28 C 10.096331 4.404155 12.175170 2.421991 10.203810 29 C 9.283317 4.948129 10.949257 2.422093 8.984016 30 C 10.214486 5.202876 12.118753 2.791739 10.046064 31 C 11.476968 6.616595 13.395757 4.229655 11.165205 32 H 4.769629 4.230355 4.839237 5.697245 5.924815 33 H 3.245571 3.817830 6.101948 4.694239 3.888758 34 H 2.642642 4.446263 5.187795 5.973872 4.134749 35 H 6.321450 4.870495 5.692934 4.864227 6.511034 36 H 5.984218 5.798385 4.301758 6.375697 6.461941 37 H 6.875011 4.677479 5.930363 5.330625 7.535828 38 H 3.770710 5.622541 5.056361 5.623921 3.250701 39 H 4.679866 7.217270 3.372181 7.354262 4.237024 40 H 4.581931 8.525254 2.163095 9.987357 5.830094 41 H 5.641154 9.388976 2.141594 9.781039 5.299086 42 H 1.081186 6.863293 4.882186 8.275421 3.152559 43 H 7.558711 1.079931 9.797270 2.941662 8.489010 44 H 3.136002 8.552039 5.751033 8.775894 1.080514 45 H 9.163921 2.726649 11.317431 2.162044 9.695391 46 H 7.457180 4.031384 8.803718 2.146765 7.220829 47 H 10.970600 5.067832 13.169758 3.406303 11.140404 48 H 9.612719 5.890394 11.101014 3.406752 9.088521 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805412 6.152852 8.075668 7.531877 8.391882 33 H 5.794018 4.974140 6.893779 6.218550 7.075182 34 H 7.004530 6.441882 8.237100 7.763235 8.570276 35 H 6.184695 4.663322 7.125233 5.846732 6.979235 36 H 7.651406 6.350090 8.709219 7.585730 8.679454 37 H 6.461322 5.534542 7.554999 6.775320 7.690622 38 H 6.962703 5.268653 7.825769 6.358773 7.562036 39 H 8.745052 6.945754 9.631610 8.025397 9.311087 40 H 11.158267 10.231471 12.394092 11.563470 12.578636 41 H 11.162313 9.422271 12.094395 10.502043 11.793503 42 H 9.289350 8.602965 10.445542 9.838636 10.693955 43 H 2.915832 4.304335 4.246507 5.302464 5.276733 44 H 9.947891 8.450186 10.721595 9.342971 10.443938 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801105 0.000000 33 H 8.400888 3.328645 0.000000 34 H 9.949015 2.561714 1.782501 0.000000 35 H 8.227811 3.061641 4.270767 4.700131 0.000000 36 H 9.964072 2.502121 4.748392 4.521411 1.777446 37 H 9.003216 2.487973 4.909425 4.831388 1.774742 38 H 8.742609 4.038741 2.568716 3.507327 3.451265 39 H 10.468080 4.301970 4.513867 4.670634 3.444750 40 H 13.943674 4.520846 6.127504 4.696107 6.452346 41 H 12.943678 5.786657 6.577086 6.217051 5.483974 42 H 12.003115 4.678360 3.636214 2.534516 6.707292 43 H 6.618763 5.166377 4.632641 5.208099 5.933097 44 H 11.474998 6.864969 4.778416 5.186552 7.124932 45 H 4.587305 6.825600 5.997917 7.008210 6.640112 46 H 4.600529 5.593201 4.471013 5.942246 3.822948 47 H 2.674482 8.950904 7.788185 9.076969 8.139949 48 H 2.673191 8.068383 6.704476 8.303229 6.075060 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964551 4.801586 0.000000 39 H 3.097240 4.633700 2.389002 0.000000 40 H 4.973667 6.199869 5.988080 4.955817 0.000000 41 H 4.461154 6.230699 4.723860 2.501633 4.297754 42 H 6.204737 6.991334 4.582080 5.345821 4.213158 43 H 6.842570 5.654552 6.600898 8.272227 9.366299 44 H 7.148841 8.296942 3.767687 4.597753 6.605444 45 H 7.951033 6.661101 7.482462 9.248817 11.197209 46 H 5.534199 4.945337 4.347701 5.923993 9.469621 47 H 9.689424 8.460498 8.859898 10.691162 13.301861 48 H 7.841318 7.199044 6.451535 8.004071 11.903521 41 42 43 44 45 41 H 0.000000 42 H 6.127390 0.000000 43 H 10.431394 7.514666 0.000000 44 H 5.501789 4.169017 9.341486 0.000000 45 H 11.600498 9.311836 2.266640 10.393281 0.000000 46 H 8.400462 8.025147 4.774357 7.657063 4.295509 47 H 13.147497 11.273029 4.702308 11.668699 2.461119 48 H 10.446392 10.258490 6.322363 9.333017 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894093 0.0617286 0.0598151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5902052432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000002 -0.000002 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3352. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3352. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 3359 2814. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000697 -0.000003159 -0.000002025 2 9 0.000000398 -0.000002391 -0.000000248 3 9 -0.000000453 0.000001281 0.000000672 4 8 -0.000000292 0.000001469 0.000000675 5 7 -0.000000334 -0.000001158 0.000002842 6 7 0.000000490 -0.000000164 -0.000001542 7 7 -0.000000196 -0.000000241 0.000003879 8 7 -0.000000001 -0.000001210 0.000005261 9 7 -0.000000403 0.000002837 -0.000001272 10 6 -0.000000018 -0.000000099 0.000000474 11 6 -0.000000032 -0.000000305 -0.000001537 12 6 0.000000275 -0.000001126 0.000001479 13 6 -0.000000540 0.000000299 0.000000355 14 6 -0.000000097 0.000000898 -0.000002803 15 6 0.000000174 -0.000001101 -0.000001589 16 6 0.000000420 -0.000000832 0.000000204 17 6 -0.000000303 0.000001920 0.000000936 18 6 0.000000283 -0.000001106 -0.000001579 19 6 0.000000193 -0.000000562 0.000000302 20 6 -0.000000534 0.000002274 0.000000728 21 6 0.000000717 -0.000002128 0.000004151 22 6 0.000000896 -0.000002777 -0.000002054 23 6 -0.000000204 0.000000945 0.000000713 24 6 0.000000004 -0.000000331 -0.000001703 25 6 -0.000000450 0.000000297 0.000005538 26 6 0.000000425 -0.000001144 -0.000002064 27 6 -0.000000262 0.000001324 -0.000001148 28 6 0.000000229 -0.000000255 -0.000001990 29 6 -0.000000316 0.000002037 -0.000000844 30 6 -0.000000040 0.000001332 -0.000001494 31 6 -0.000000627 0.000001952 -0.000001190 32 1 0.000000460 -0.000001416 -0.000001945 33 1 0.000000176 -0.000001403 0.000001666 34 1 0.000000460 -0.000002631 0.000000951 35 1 -0.000000237 0.000002049 -0.000002420 36 1 -0.000000105 0.000001476 -0.000002646 37 1 0.000000127 0.000000682 -0.000004022 38 1 -0.000000400 0.000001593 0.000001844 39 1 -0.000000651 0.000002853 0.000000875 40 1 0.000000340 -0.000001588 0.000000176 41 1 -0.000000845 0.000003477 0.000001026 42 1 0.000000343 -0.000003128 0.000003529 43 1 0.000000916 -0.000003698 -0.000002202 44 1 -0.000000598 0.000001018 0.000006198 45 1 0.000000640 -0.000002405 -0.000002480 46 1 -0.000000355 0.000001942 -0.000000771 47 1 0.000000333 -0.000000991 -0.000002304 48 1 -0.000000704 0.000003392 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000082 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 3.18D-12 DEPred=-4.04D-11 R=-7.87D-02 Trust test=-7.87D-02 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.12378336D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981762D-03 Quartic linear search produced a step of -0.53756. Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11378 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14164 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 -0.00000 -0.00001 -2.90086 D6 -0.82199 -0.00000 -0.00001 -0.00000 -0.00001 -0.82199 D7 1.30000 0.00000 -0.00000 -0.00000 -0.00001 1.30000 D8 3.02896 0.00000 0.00001 0.00000 0.00002 3.02898 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 0.00001 0.00000 0.00001 -1.01977 D11 1.05768 0.00000 0.00001 0.00000 0.00001 1.05770 D12 3.12694 0.00000 0.00001 0.00000 0.00001 3.12696 D13 1.96666 0.00000 0.00003 0.00001 0.00003 1.96669 D14 -2.23906 0.00000 0.00003 0.00001 0.00004 -2.23903 D15 -0.16980 0.00000 0.00003 0.00001 0.00004 -0.16977 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01908 -0.00000 -0.00001 -0.00000 -0.00002 -3.01910 D19 0.12978 -0.00000 -0.00001 -0.00001 -0.00002 0.12976 D20 -0.00440 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13492 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00001 -0.00000 0.00001 -0.92973 D31 1.22381 0.00000 0.00001 -0.00000 0.00001 1.22381 D32 -3.00990 -0.00000 0.00001 -0.00000 0.00001 -3.00990 D33 -2.99583 0.00000 0.00001 -0.00000 0.00001 -2.99582 D34 -0.84229 0.00000 0.00001 -0.00000 0.00001 -0.84228 D35 1.20719 0.00000 0.00001 -0.00000 0.00001 1.20720 D36 1.16421 0.00000 0.00001 -0.00000 0.00001 1.16422 D37 -2.96544 0.00000 0.00001 -0.00000 0.00001 -2.96543 D38 -0.91596 0.00000 0.00001 -0.00000 0.00001 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 -0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04300 0.00000 0.00001 -0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00001 0.00000 0.00001 0.09973 D50 1.18181 0.00000 0.00001 -0.00000 0.00000 1.18182 D51 -1.95865 0.00000 0.00001 0.00000 0.00001 -1.95864 D52 -0.93701 0.00000 0.00001 -0.00000 0.00001 -0.93701 D53 2.20572 0.00000 0.00001 0.00000 0.00001 2.20572 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 -0.00000 0.00000 -3.08751 D57 -1.06344 0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 -0.00000 0.00000 3.11856 D59 1.02634 0.00000 0.00000 -0.00000 0.00000 1.02634 D60 -3.12914 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 -0.00000 0.00000 1.05286 D62 -1.03936 0.00000 0.00000 -0.00000 0.00000 -1.03936 D63 1.86187 0.00000 0.00001 -0.00000 0.00000 1.86187 D64 -1.28328 0.00000 0.00001 -0.00000 0.00000 -1.28327 D65 -2.25647 0.00000 0.00001 -0.00000 0.00000 -2.25646 D66 0.88157 0.00000 0.00001 -0.00000 0.00001 0.88157 D67 -0.17302 0.00000 0.00001 -0.00000 0.00000 -0.17302 D68 2.96502 0.00000 0.00001 -0.00000 0.00001 2.96502 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 0.00000 0.00000 0.00710 D89 -2.95749 -0.00000 0.00000 0.00000 0.00000 -2.95748 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18417 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19220 D92 -2.94934 0.00000 0.00000 0.00000 0.00001 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13353 0.00000 0.00000 -0.00000 0.00000 -3.13353 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00432 D121 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.174918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758487 -1.549732 2.613169 2 9 0 -3.555818 -0.925801 1.739874 3 9 0 -6.938336 -0.987091 -1.492594 4 8 0 -0.783348 0.307739 -1.220944 5 7 0 -2.204914 2.004746 0.785078 6 7 0 1.569478 -1.036494 0.238553 7 7 0 -1.995522 2.742874 -0.324571 8 7 0 -3.831103 3.466062 0.764897 9 7 0 8.697618 0.778725 -1.731871 10 6 0 -1.506807 -0.179088 -0.116098 11 6 0 -0.867419 -1.537301 0.291558 12 6 0 -1.388694 0.834276 1.047777 13 6 0 -2.976214 -0.397393 -0.489823 14 6 0 -0.783717 -2.490928 -0.902936 15 6 0 0.499038 -1.348811 0.899838 16 6 0 -3.934698 -0.765143 0.452704 17 6 0 -3.419981 -0.236698 -1.803084 18 6 0 2.669540 -0.932264 1.066363 19 6 0 -5.270003 -0.969442 0.152002 20 6 0 -4.751615 -0.432629 -2.158593 21 6 0 -3.307982 2.438355 1.413201 22 6 0 2.416830 -1.173135 2.389467 23 6 0 -5.651466 -0.795742 -1.169805 24 6 0 3.974372 -0.574135 0.479063 25 6 0 -2.994523 3.608090 -0.292209 26 6 0 5.158480 -0.666098 1.222935 27 6 0 4.034988 -0.132630 -0.849045 28 6 0 6.375842 -0.317003 0.660351 29 6 0 5.247873 0.217476 -1.423061 30 6 0 6.421645 0.126934 -0.666871 31 6 0 7.682363 0.487955 -1.256663 32 1 0 -1.519052 -1.968841 1.058457 33 1 0 -0.344525 1.144804 1.133334 34 1 0 -1.720186 0.407366 1.994179 35 1 0 -0.125938 -2.073277 -1.665873 36 1 0 -1.773967 -2.651225 -1.335281 37 1 0 -0.383402 -3.454965 -0.582194 38 1 0 -1.027227 1.242352 -1.341081 39 1 0 -2.694783 0.040912 -2.558920 40 1 0 -5.980316 -1.250669 0.919186 41 1 0 -5.092932 -0.308903 -3.179146 42 1 0 -3.676187 1.985207 2.323171 43 1 0 3.096211 -1.142870 3.228380 44 1 0 -3.115944 4.364888 -1.053802 45 1 0 5.135638 -1.024019 2.246405 46 1 0 3.118275 -0.065545 -1.422786 47 1 0 7.289915 -0.391379 1.238454 48 1 0 5.291624 0.561308 -2.450368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445802 0.000000 3 F 8.741564 4.679107 0.000000 4 O 4.530769 4.239652 6.295574 0.000000 5 N 4.975739 3.365216 6.045177 2.987441 0.000000 6 N 2.561234 5.341805 8.682294 3.077806 4.877896 7 N 5.885690 4.489502 6.301454 2.864041 1.349073 8 N 7.045469 4.507197 5.880624 4.817403 2.186399 9 N 9.345100 12.849324 15.737167 9.506398 11.256259 10 C 3.802515 2.863680 5.661195 1.407507 2.463454 11 C 2.834360 3.114328 6.351533 2.387237 3.818187 12 C 3.569921 2.876334 6.369411 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826755 14 C 3.953130 4.137464 6.363063 2.816676 5.008021 15 C 1.744473 4.162506 7.821068 2.981005 4.309393 16 C 5.225818 1.351358 3.585428 3.726013 3.282515 17 C 6.219883 3.611907 3.610861 2.754474 3.633049 18 C 2.534955 6.261688 9.942965 4.323403 5.697846 19 C 6.537336 2.337022 2.342722 4.862740 4.317563 20 C 7.374202 4.107457 2.352176 4.144209 4.592568 21 C 5.820732 3.389053 5.775534 4.225164 1.341385 22 C 1.715217 6.012958 10.130358 5.046701 5.833824 23 C 7.481102 3.588159 1.340464 4.991879 4.852115 24 C 3.980968 7.643106 11.097079 5.128706 6.702824 25 C 7.009239 5.000058 6.173352 4.079725 2.086802 26 C 4.698244 8.733480 12.402021 6.498172 7.845043 27 C 4.972983 8.059277 11.025339 4.852689 6.795227 28 C 6.073533 10.008690 13.503760 7.428565 8.890189 29 C 6.290370 9.424235 12.245796 6.035282 7.975854 30 C 6.755829 10.317482 13.431752 7.228528 8.947170 31 C 8.189495 11.716427 14.696812 8.467705 10.209193 32 H 2.789259 2.387609 6.069624 3.304503 4.041600 33 H 3.266048 3.868810 7.410723 2.536901 2.078901 34 H 3.218261 2.282882 6.428934 3.350314 2.061191 35 H 4.400739 4.967886 6.900623 2.509858 5.192261 36 H 4.818388 3.950780 5.428149 3.122477 5.134170 37 H 3.891551 4.674708 7.063031 3.837434 5.915724 38 H 5.159515 4.537284 6.319382 0.973350 2.547302 39 H 6.419168 4.489493 4.494617 2.348395 3.908828 40 H 6.954889 2.580167 2.608440 5.832432 4.986920 41 H 8.326444 5.190380 2.590350 4.773606 5.422979 42 H 5.678576 2.971312 5.834058 4.872696 2.128557 43 H 2.451321 6.819989 11.090717 6.078794 6.631677 44 H 7.964962 5.999126 6.591426 4.682884 3.127576 45 H 4.423837 8.706757 12.639712 6.987881 8.074193 46 H 4.905134 7.435454 10.098988 3.924633 6.123488 47 H 6.774302 10.870462 14.500229 8.468470 9.802996 48 H 7.116546 9.901861 12.364741 6.203312 8.291545 6 7 8 9 10 6 N 0.000000 7 N 5.225893 0.000000 8 N 7.050981 2.253730 0.000000 9 N 7.614983 10.962738 13.054673 0.000000 10 C 3.213169 2.969876 4.411986 10.375857 0.000000 11 C 2.488390 4.469019 5.834476 10.047297 1.555552 12 C 3.592410 2.427823 3.601621 10.462467 1.547728 13 C 4.647828 3.293985 4.151077 11.798487 1.531824 14 C 2.992641 5.403301 6.895938 10.063472 2.546875 15 C 1.296411 4.946099 6.476985 8.869556 2.534520 16 C 5.515020 4.082982 4.243971 12.912448 2.561572 17 C 5.450015 3.618416 4.524819 12.160278 2.551367 18 C 1.380677 6.099519 7.854585 6.862604 4.405378 19 C 6.840357 4.972990 4.703166 14.202095 3.854631 20 C 6.787281 4.587320 4.959227 13.510416 3.842506 21 C 6.102785 2.198893 1.322927 12.521193 3.526187 22 C 2.315838 6.493841 7.949719 7.761667 4.760348 23 C 7.360942 5.157727 5.021929 14.446144 4.320736 24 C 2.460718 6.876628 8.793766 5.387720 5.527531 25 C 6.533298 1.321987 1.355548 12.115449 4.072718 26 C 3.739938 8.074380 9.904401 4.831552 6.815882 27 C 2.842283 6.701540 8.799476 4.832192 5.590246 28 C 4.878188 8.967311 10.885965 3.509130 7.921998 29 C 4.226581 7.749264 9.887784 3.508719 6.891379 30 C 5.071181 8.820942 10.877434 2.595980 7.953448 31 C 6.475104 9.980728 12.062990 1.158064 9.283678 32 H 3.328744 4.933563 5.913537 10.941453 2.140781 33 H 3.036792 2.721233 4.204784 9.492301 2.159785 34 H 3.998606 3.302576 3.914425 11.070321 2.200621 35 H 2.752489 5.337579 7.093742 9.273263 2.810081 36 H 4.032733 5.492443 6.787029 11.026148 2.769340 37 H 3.215023 6.409252 7.848689 10.085178 3.494375 38 H 3.798850 2.054861 4.152319 9.743730 1.936768 39 H 5.212541 3.575176 4.906183 11.446186 2.725264 40 H 7.583438 5.777014 5.185602 15.052850 4.715123 41 H 7.523149 5.201528 5.603397 13.908876 4.717988 42 H 6.402602 3.226334 2.155260 13.077080 3.916685 43 H 3.358764 7.324494 8.677481 7.724791 5.770805 44 H 7.266244 2.101917 2.151048 12.364490 4.910838 45 H 4.092569 8.464800 10.136969 5.635981 7.100521 46 H 2.470134 5.936684 8.096422 5.651318 4.807463 47 H 5.842890 9.924007 11.780540 3.489070 8.902931 48 H 4.861856 7.898148 10.099489 3.487736 7.226041 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059509 0.000000 15 C 1.507560 2.889860 3.861830 2.489957 0.000000 16 C 3.167080 3.065027 1.393661 3.839893 4.494286 17 C 3.548897 3.660672 1.395495 3.583532 4.888895 18 C 3.671031 4.426090 5.880675 4.269959 2.216375 19 C 4.441248 4.372684 2.449622 4.853305 5.829666 20 C 4.723402 4.816129 2.436818 4.643004 6.145140 21 C 4.797944 2.527898 3.431186 6.002852 5.394401 22 C 3.914093 4.506866 6.162549 4.777028 2.434704 23 C 5.056936 5.074037 2.788912 5.161381 6.512911 24 C 4.940221 5.574005 7.020016 5.312572 3.585404 25 C 5.598250 3.473945 4.010396 6.516032 6.180357 26 C 6.159376 6.719174 8.317391 6.569554 4.720264 27 C 5.225673 5.826591 7.025389 5.365108 4.128030 28 C 7.354588 7.858980 9.422861 7.643893 5.971500 29 C 6.589078 7.108411 8.299674 6.632198 5.513669 30 C 7.537819 8.027561 9.414139 7.669821 6.301561 31 C 8.921739 9.365600 10.722740 8.981836 7.721682 32 H 1.094982 2.806167 2.643850 2.158786 2.117141 33 H 2.859316 1.092719 3.455256 4.190206 2.642770 34 H 2.721738 1.089870 2.897501 4.203613 3.034254 35 H 2.160695 4.172807 3.509381 1.090494 2.738306 36 H 2.170084 4.239825 2.690717 1.092343 3.443630 37 H 2.162210 4.697341 4.009982 1.092015 2.722316 38 H 3.227618 2.450270 2.685507 3.766781 3.750377 39 H 3.735671 3.917085 2.133652 3.578361 4.908648 40 H 5.159243 5.044455 3.426079 5.644733 6.480126 41 H 5.604437 5.735426 3.423563 5.339635 6.999261 42 H 4.942134 2.860751 3.752290 6.229762 5.529382 43 H 4.948824 5.364561 7.159268 5.825708 3.494257 44 H 6.457685 4.457045 4.797595 7.243221 7.037838 45 H 6.334159 6.888895 8.583807 6.863594 4.839090 46 H 4.581571 5.217866 6.174410 4.623663 3.728506 47 H 8.291673 8.766803 10.410589 8.612618 6.866392 48 H 7.060888 7.545739 8.551023 6.972837 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634792 6.767555 0.000000 19 C 1.383907 2.789598 7.992107 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402606 4.184847 6.871108 4.129556 4.804616 22 C 6.652775 7.247259 1.368387 8.008442 8.521725 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911419 7.745870 1.475047 9.258601 9.117023 25 C 4.534754 4.152849 7.385265 5.131173 4.785203 26 C 9.126278 9.106656 2.508024 10.487715 10.473740 27 C 8.100031 7.516487 2.484482 9.396020 8.888718 28 C 10.322363 10.101144 3.778898 11.675179 11.479552 29 C 9.423568 8.688059 3.763899 10.701182 10.047557 30 C 10.454811 9.913667 4.266649 11.771457 11.286278 31 C 11.808823 11.139378 5.704548 13.110001 12.500591 32 H 2.766074 3.847371 4.314957 3.986237 4.812361 33 H 4.123165 4.470965 3.661050 5.449163 5.722545 34 H 2.941936 4.209909 4.682430 4.229706 5.209671 35 H 4.550411 3.773933 4.072066 5.566374 4.932686 36 H 3.379786 2.959416 5.335492 4.154837 3.803472 37 H 4.573605 4.590057 4.289780 5.531341 5.540834 38 H 3.962460 2.850668 4.918417 5.012232 4.164727 39 H 3.355144 1.083636 6.547190 3.873198 2.148269 40 H 2.153577 3.872235 8.656965 1.082684 3.413447 41 H 3.839271 2.167378 8.869549 3.400619 1.083205 42 H 3.336151 4.693452 7.096440 3.998022 5.204680 43 H 7.568404 8.282363 2.213758 8.915588 9.545276 44 H 5.408987 4.672094 8.125684 5.877841 5.187692 45 H 9.249614 9.498255 2.735427 10.614464 10.840273 46 H 7.331530 6.551542 2.673655 8.582551 7.912732 47 H 11.258287 11.134484 4.655109 12.620066 12.511597 48 H 9.762803 8.771993 4.633949 10.984693 10.096519 21 22 23 24 25 21 C 0.000000 22 C 6.838817 0.000000 23 C 4.756387 8.826564 0.000000 24 C 7.936018 2.536607 9.768553 0.000000 25 C 2.091640 7.702872 5.217591 8.164029 0.000000 26 C 9.019690 3.022338 11.072351 1.401398 9.329299 27 C 8.102278 3.766834 9.714421 1.400883 7.982297 28 C 10.096298 4.404155 12.175172 2.421992 10.203797 29 C 9.283282 4.948128 10.949262 2.422092 8.983996 30 C 10.214450 5.202876 12.118757 2.791739 10.046046 31 C 11.476930 6.616594 13.395761 4.229655 11.165183 32 H 4.769642 4.230355 4.839231 5.697245 5.924818 33 H 3.245562 3.817825 6.101949 4.694219 3.888758 34 H 2.642640 4.446250 5.187796 5.973852 4.134748 35 H 6.321465 4.870493 5.692947 4.864228 6.511042 36 H 5.984244 5.798386 4.301767 6.375699 6.461949 37 H 6.875026 4.677480 5.930367 5.330632 7.535834 38 H 3.770721 5.622552 5.056357 5.623926 3.250708 39 H 4.679902 7.217272 3.372181 7.354267 4.237049 40 H 4.581956 8.525245 2.163095 9.987353 5.830092 41 H 5.641199 9.388976 2.141594 9.781045 5.299110 42 H 1.081186 6.863263 4.882242 8.275386 3.152559 43 H 7.558686 1.079931 9.797264 2.941661 8.489006 44 H 3.136003 8.552040 5.751037 8.775888 1.080514 45 H 9.163895 2.726649 11.317429 2.162044 9.695386 46 H 7.457152 4.031383 8.803723 2.146765 7.220810 47 H 10.970567 5.067832 13.169759 3.406303 11.140392 48 H 9.612684 5.890393 11.101020 3.406751 9.088497 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805412 6.152852 8.075668 7.531878 8.391883 33 H 5.794003 4.974113 6.893761 6.218522 7.075158 34 H 7.004513 6.441859 8.237080 7.763211 8.570253 35 H 6.184694 4.663327 7.125234 5.846738 6.979238 36 H 7.651407 6.350094 8.709221 7.585735 8.679458 37 H 6.461326 5.534554 7.555005 6.775333 7.690633 38 H 6.962710 5.268652 7.825775 6.358771 7.562037 39 H 8.745058 6.945761 9.631617 8.025405 9.311096 40 H 11.158260 10.231469 12.394086 11.563468 12.578632 41 H 11.162319 9.422280 12.094403 10.502055 11.793514 42 H 9.289311 8.602930 10.445499 9.838596 10.693911 43 H 2.915832 4.304333 4.246506 5.302462 5.276732 44 H 9.947887 8.450173 10.721588 9.342956 10.443925 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400862 3.328648 0.000000 34 H 9.948990 2.561716 1.782501 0.000000 35 H 8.227814 3.061641 4.270759 4.700128 0.000000 36 H 9.964076 2.502122 4.748389 4.521414 1.777446 37 H 9.003227 2.487972 4.909422 4.831387 1.774742 38 H 8.742609 4.038741 2.568721 3.507329 3.451262 39 H 10.468089 4.301960 4.513871 4.670636 3.444749 40 H 13.943670 4.520845 6.127502 4.696104 6.452360 41 H 12.943690 5.786648 6.577091 6.217053 5.483981 42 H 12.003068 4.678379 3.636201 2.534513 6.707312 43 H 6.618761 5.166377 4.632638 5.208087 5.933095 44 H 11.474982 6.864971 4.778417 5.186551 7.124938 45 H 4.587305 6.825599 5.997909 7.008195 6.640108 46 H 4.600529 5.593202 4.470982 5.942222 3.822956 47 H 2.674482 8.950904 7.788169 9.076951 8.139949 48 H 2.673190 8.068384 6.704444 8.303203 6.075068 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964542 4.801584 0.000000 39 H 3.097223 4.633690 2.389002 0.000000 40 H 4.973686 6.199880 5.988075 4.955817 0.000000 41 H 4.461148 6.230694 4.723858 2.501634 4.297755 42 H 6.204774 6.991356 4.582092 5.345863 4.213203 43 H 6.842571 5.654553 6.600909 8.272230 9.366288 44 H 7.148845 8.296946 3.767692 4.597774 6.605436 45 H 7.951032 6.661101 7.482473 9.248822 11.197201 46 H 5.534205 4.945352 4.347695 5.924000 9.469620 47 H 9.689426 8.460503 8.859905 10.691170 13.301854 48 H 7.841324 7.199059 6.451528 8.004080 11.903520 41 42 43 44 45 41 H 0.000000 42 H 6.127447 0.000000 43 H 10.431393 7.514629 0.000000 44 H 5.501808 4.169017 9.341486 0.000000 45 H 11.600502 9.311799 2.266641 10.393281 0.000000 46 H 8.400473 8.025117 4.774356 7.657047 4.295509 47 H 13.147505 11.272983 4.702307 11.668694 2.461120 48 H 10.446406 10.258451 6.322361 9.332997 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5900085389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3341 3021. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2823 2483. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000839 -0.000003197 -0.000001974 2 9 0.000000498 -0.000002394 -0.000000126 3 9 -0.000000357 0.000001287 0.000000708 4 8 -0.000000361 0.000001414 0.000000695 5 7 0.000000053 -0.000001111 0.000003131 6 7 0.000000158 -0.000000201 -0.000001620 7 7 -0.000000291 0.000000104 0.000004042 8 7 -0.000000064 -0.000001188 0.000005342 9 7 -0.000000527 0.000002770 -0.000001203 10 6 -0.000000065 -0.000000012 0.000000324 11 6 0.000000156 -0.000000427 -0.000001563 12 6 0.000000153 -0.000001342 0.000001463 13 6 -0.000000187 0.000000327 0.000000386 14 6 -0.000000058 0.000001009 -0.000002740 15 6 0.000000336 -0.000001058 -0.000001669 16 6 0.000000237 -0.000000864 0.000000147 17 6 -0.000000384 0.000001927 0.000000811 18 6 0.000000305 -0.000001150 -0.000001685 19 6 0.000000151 -0.000000586 0.000000326 20 6 -0.000000526 0.000002262 0.000000783 21 6 0.000000304 -0.000002072 0.000003922 22 6 0.000000714 -0.000002752 -0.000001938 23 6 -0.000000250 0.000000966 0.000000642 24 6 0.000000162 -0.000000309 -0.000001671 25 6 -0.000000411 0.000000148 0.000005283 26 6 0.000000382 -0.000001137 -0.000002043 27 6 -0.000000232 0.000001307 -0.000001119 28 6 0.000000201 -0.000000355 -0.000001896 29 6 -0.000000452 0.000002115 -0.000001022 30 6 -0.000000201 0.000001272 -0.000001384 31 6 -0.000000266 0.000002096 -0.000001365 32 1 0.000000444 -0.000001433 -0.000001912 33 1 0.000000203 -0.000001438 0.000001583 34 1 0.000000510 -0.000002582 0.000001035 35 1 -0.000000278 0.000002008 -0.000002397 36 1 -0.000000138 0.000001475 -0.000002662 37 1 0.000000113 0.000000662 -0.000004019 38 1 -0.000000426 0.000001539 0.000001891 39 1 -0.000000680 0.000002885 0.000000852 40 1 0.000000326 -0.000001588 0.000000141 41 1 -0.000000819 0.000003476 0.000001045 42 1 0.000000451 -0.000003121 0.000003503 43 1 0.000000914 -0.000003726 -0.000002119 44 1 -0.000000609 0.000001033 0.000006241 45 1 0.000000659 -0.000002378 -0.000002501 46 1 -0.000000366 0.000001945 -0.000000785 47 1 0.000000355 -0.000000980 -0.000002286 48 1 -0.000000679 0.000003375 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000030 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -6.00D-11 DEPred=-3.17D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.64454064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11378 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90086 D6 -0.82199 0.00000 0.00000 -0.00000 -0.00000 -0.82199 D7 1.30000 -0.00000 0.00000 -0.00000 -0.00000 1.30000 D8 3.02898 -0.00000 0.00000 0.00000 0.00000 3.02898 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00000 0.00000 -1.01977 D11 1.05770 0.00000 0.00000 0.00000 0.00000 1.05770 D12 3.12696 0.00000 0.00000 0.00000 0.00000 3.12696 D13 1.96669 0.00000 0.00000 0.00001 0.00001 1.96670 D14 -2.23903 0.00000 0.00000 0.00001 0.00001 -2.23902 D15 -0.16977 0.00000 0.00000 0.00001 0.00001 -0.16976 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00000 -0.00000 -3.01910 D19 0.12976 0.00000 0.00000 -0.00000 -0.00000 0.12975 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00000 0.00001 0.00001 -0.92972 D31 1.22381 0.00000 0.00000 0.00001 0.00001 1.22382 D32 -3.00990 0.00000 0.00000 0.00001 0.00001 -3.00989 D33 -2.99582 0.00000 0.00000 0.00001 0.00001 -2.99581 D34 -0.84228 0.00000 0.00000 0.00001 0.00001 -0.84227 D35 1.20720 0.00000 0.00000 0.00001 0.00001 1.20720 D36 1.16422 0.00000 0.00000 0.00001 0.00001 1.16422 D37 -2.96543 0.00000 0.00000 0.00001 0.00001 -2.96542 D38 -0.91595 0.00000 0.00000 0.00001 0.00001 -0.91595 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 0.00000 0.00000 -1.95864 D52 -0.93701 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20572 -0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D59 1.02634 0.00000 0.00000 0.00000 0.00000 1.02634 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05286 D62 -1.03936 0.00000 0.00000 0.00000 0.00000 -1.03936 D63 1.86187 0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00000 0.00001 0.00001 -1.28327 D65 -2.25646 0.00000 0.00000 0.00000 0.00000 -2.25646 D66 0.88157 0.00000 0.00000 0.00001 0.00001 0.88158 D67 -0.17302 0.00000 0.00000 0.00000 0.00000 -0.17301 D68 2.96502 0.00000 0.00000 0.00001 0.00001 2.96503 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95748 -0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 0.00000 -0.00000 -0.00000 0.18417 D91 0.19220 -0.00000 0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.285241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758484 -1.549749 2.613163 2 9 0 -3.555814 -0.925789 1.739879 3 9 0 -6.938344 -0.987079 -1.492577 4 8 0 -0.783351 0.307728 -1.220954 5 7 0 -2.204903 2.004744 0.785070 6 7 0 1.569476 -1.036500 0.238550 7 7 0 -1.995517 2.742866 -0.324585 8 7 0 -3.831083 3.466070 0.764899 9 7 0 8.697612 0.778755 -1.731856 10 6 0 -1.506806 -0.179094 -0.116105 11 6 0 -0.867421 -1.537308 0.291553 12 6 0 -1.388685 0.834273 1.047767 13 6 0 -2.976215 -0.397395 -0.489824 14 6 0 -0.783720 -2.490935 -0.902942 15 6 0 0.499036 -1.348821 0.899833 16 6 0 -3.934698 -0.765136 0.452709 17 6 0 -3.419986 -0.236706 -1.803084 18 6 0 2.669537 -0.932272 1.066362 19 6 0 -5.270004 -0.969431 0.152012 20 6 0 -4.751622 -0.432632 -2.158587 21 6 0 -3.307961 2.438362 1.413202 22 6 0 2.416827 -1.173148 2.389464 23 6 0 -5.651472 -0.795736 -1.169794 24 6 0 3.974368 -0.574137 0.479065 25 6 0 -2.994513 3.608088 -0.292217 26 6 0 5.158476 -0.666099 1.222938 27 6 0 4.034984 -0.132626 -0.849041 28 6 0 6.375838 -0.316996 0.660357 29 6 0 5.247869 0.217487 -1.423054 30 6 0 6.421640 0.126947 -0.666863 31 6 0 7.682358 0.487977 -1.256651 32 1 0 -1.519056 -1.968846 1.058451 33 1 0 -0.344515 1.144797 1.133319 34 1 0 -1.720173 0.407366 1.994172 35 1 0 -0.125939 -2.073286 -1.665878 36 1 0 -1.773970 -2.651230 -1.335288 37 1 0 -0.383408 -3.454974 -0.582200 38 1 0 -1.027227 1.242341 -1.341094 39 1 0 -2.694789 0.040897 -2.558923 40 1 0 -5.980316 -1.250650 0.919200 41 1 0 -5.092943 -0.308911 -3.179140 42 1 0 -3.676160 1.985221 2.323178 43 1 0 3.096207 -1.142886 3.228378 44 1 0 -3.115937 4.364883 -1.053812 45 1 0 5.135633 -1.024024 2.246407 46 1 0 3.118272 -0.065542 -1.422784 47 1 0 7.289909 -0.391370 1.238462 48 1 0 5.291621 0.561325 -2.450359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445797 0.000000 3 F 8.741560 4.679107 0.000000 4 O 4.530776 4.239652 6.295574 0.000000 5 N 4.975742 3.365211 6.045176 2.987442 0.000000 6 N 2.561234 5.341801 8.682296 3.077807 4.877887 7 N 5.885697 4.489495 6.301447 2.864040 1.349073 8 N 7.045469 4.507192 5.880630 4.817407 2.186399 9 N 9.345100 12.849314 15.737171 9.506395 11.256234 10 C 3.802517 2.863680 5.661195 1.407507 2.463454 11 C 2.834360 3.114331 6.351534 2.387237 3.818187 12 C 3.569924 2.876332 6.369411 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826755 14 C 3.953127 4.137473 6.363070 2.816673 5.008021 15 C 1.744473 4.162503 7.821068 2.981008 4.309391 16 C 5.225814 1.351358 3.585428 3.726013 3.282512 17 C 6.219882 3.611907 3.610861 2.754474 3.633051 18 C 2.534955 6.261681 9.942965 4.323406 5.697837 19 C 6.537331 2.337022 2.342722 4.862739 4.317560 20 C 7.374200 4.107457 2.352176 4.144209 4.592570 21 C 5.820731 3.389050 5.775542 4.225167 1.341384 22 C 1.715217 6.012951 10.130355 5.046707 5.833821 23 C 7.481098 3.588159 1.340464 4.991879 4.852114 24 C 3.980968 7.643098 11.097080 5.128707 6.702810 25 C 7.009244 5.000051 6.173349 4.079727 2.086802 26 C 4.698244 8.733471 12.402021 6.498173 7.845029 27 C 4.972982 8.059270 11.025342 4.852688 6.795209 28 C 6.073532 10.008681 13.503762 7.428566 8.890171 29 C 6.290370 9.424227 12.245800 6.035279 7.975832 30 C 6.755829 10.317473 13.431755 7.228526 8.947149 31 C 8.189495 11.716417 14.696816 8.467703 10.209169 32 H 2.789258 2.387613 6.069621 3.304503 4.041601 33 H 3.266056 3.868809 7.410723 2.536900 2.078901 34 H 3.218259 2.282880 6.428935 3.350314 2.061191 35 H 4.400737 4.967894 6.900634 2.509855 5.192260 36 H 4.818387 3.950793 5.428158 3.122472 5.134171 37 H 3.891547 4.674717 7.063037 3.837432 5.915724 38 H 5.159523 4.537282 6.319380 0.973350 2.547302 39 H 6.419169 4.489492 4.494617 2.348395 3.908832 40 H 6.954883 2.580167 2.608440 5.832431 4.986915 41 H 8.326442 5.190380 2.590350 4.773606 5.422981 42 H 5.678571 2.971313 5.834072 4.872700 2.128557 43 H 2.451321 6.819981 11.090713 6.078800 6.631673 44 H 7.964968 5.999118 6.591420 4.682885 3.127575 45 H 4.423837 8.706749 12.639711 6.987884 8.074182 46 H 4.905134 7.435448 10.098992 3.924631 6.123471 47 H 6.774302 10.870452 14.500229 8.468470 9.802978 48 H 7.116546 9.901853 12.364746 6.203307 8.291521 6 7 8 9 10 6 N 0.000000 7 N 5.225888 0.000000 8 N 7.050973 2.253730 0.000000 9 N 7.614984 10.962717 13.054640 0.000000 10 C 3.213166 2.969874 4.411989 10.375851 0.000000 11 C 2.488390 4.469017 5.834478 10.047298 1.555552 12 C 3.592400 2.427822 3.601621 10.462446 1.547728 13 C 4.647827 3.293981 4.151082 11.798484 1.531824 14 C 2.992644 5.403297 6.895942 10.063480 2.546875 15 C 1.296412 4.946099 6.476982 8.869556 2.534520 16 C 5.515019 4.082974 4.243972 12.912443 2.561572 17 C 5.450016 3.618414 4.524829 12.160281 2.551367 18 C 1.380676 6.099516 7.854574 6.862604 4.405376 19 C 6.840357 4.972982 4.703168 14.202092 3.854631 20 C 6.787283 4.587316 4.959238 13.510421 3.842506 21 C 6.102775 2.198893 1.322927 12.521161 3.526190 22 C 2.315838 6.493844 7.949712 7.761667 4.760348 23 C 7.360943 5.157720 5.021935 14.446146 4.320736 24 C 2.460718 6.876619 8.793750 5.387720 5.527527 25 C 6.533292 1.321987 1.355548 12.115423 4.072719 26 C 3.739938 8.074372 9.904382 4.831552 6.815878 27 C 2.842283 6.701527 8.799456 4.832192 5.590241 28 C 4.878188 8.967299 10.885942 3.509130 7.921993 29 C 4.226581 7.749246 9.887760 3.508719 6.891373 30 C 5.071181 8.820925 10.877408 2.595980 7.953443 31 C 6.475105 9.980709 12.062961 1.158064 9.283672 32 H 3.328744 4.933562 5.913540 10.941455 2.140781 33 H 3.036779 2.721234 4.204782 9.492274 2.159784 34 H 3.998594 3.302576 3.914424 11.070297 2.200620 35 H 2.752490 5.337575 7.093746 9.273271 2.810081 36 H 4.032735 5.492438 6.787036 11.026155 2.769339 37 H 3.215027 6.409249 7.848693 10.085192 3.494375 38 H 3.798850 2.054861 4.152322 9.743721 1.936768 39 H 5.212543 3.575176 4.906196 11.446191 2.725264 40 H 7.583437 5.777005 5.185601 15.052846 4.715123 41 H 7.523152 5.201525 5.603410 13.908884 4.717988 42 H 6.402591 3.226334 2.155260 13.077045 3.916690 43 H 3.358764 7.324498 8.677473 7.724790 5.770805 44 H 7.266240 2.101917 2.151048 12.364466 4.910838 45 H 4.092569 8.464796 10.136952 5.635981 7.100519 46 H 2.470134 5.936669 8.096405 5.651318 4.807458 47 H 5.842890 9.923996 11.780516 3.489070 8.902927 48 H 4.861855 7.898128 10.099463 3.487736 7.226034 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059512 0.000000 15 C 1.507560 2.889856 3.861830 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839900 4.494285 17 C 3.548895 3.660673 1.395495 3.583533 4.888895 18 C 3.671031 4.426080 5.880674 4.269961 2.216375 19 C 4.441250 4.372684 2.449622 4.853314 5.829665 20 C 4.723401 4.816130 2.436818 4.643006 6.145140 21 C 4.797946 2.527898 3.431192 6.002856 5.394398 22 C 3.914093 4.506862 6.162548 4.777028 2.434704 23 C 5.056936 5.074037 2.788912 5.161387 6.512910 24 C 4.940221 5.573991 7.020014 5.312575 3.585403 25 C 5.598250 3.473944 4.010396 6.516032 6.180357 26 C 6.159377 6.719160 8.317389 6.569558 4.720264 27 C 5.225673 5.826574 7.025387 5.365113 4.128029 28 C 7.354589 7.858964 9.422859 7.643898 5.971500 29 C 6.589078 7.108391 8.299672 6.632204 5.513669 30 C 7.537819 8.027543 9.414137 7.669828 6.301561 31 C 8.921739 9.365580 10.722737 8.981843 7.721682 32 H 1.094982 2.806170 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190204 2.642768 34 H 2.721738 1.089870 2.897502 4.203613 3.034248 35 H 2.160695 4.172804 3.509386 1.090494 2.738305 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697341 4.009984 1.092015 2.722317 38 H 3.227618 2.450270 2.685507 3.766779 3.750380 39 H 3.735668 3.917086 2.133652 3.578356 4.908648 40 H 5.159245 5.044453 3.426079 5.644743 6.480124 41 H 5.604436 5.735428 3.423563 5.339636 6.999261 42 H 4.942138 2.860751 3.752300 6.229770 5.529376 43 H 4.948824 5.364557 7.159266 5.825708 3.494257 44 H 6.457685 4.457044 4.797593 7.243221 7.037839 45 H 6.334159 6.888885 8.583805 6.863597 4.839090 46 H 4.581571 5.217849 6.174408 4.623668 3.728506 47 H 8.291673 8.766787 10.410587 8.612623 6.866393 48 H 7.060888 7.545719 8.551021 6.972844 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634788 6.767556 0.000000 19 C 1.383907 2.789598 7.992104 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402608 4.184857 6.871095 4.129560 4.804627 22 C 6.652770 7.247259 1.368387 8.008437 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911416 7.745872 1.475047 9.258598 9.117025 25 C 4.534749 4.152853 7.385260 5.131167 4.785205 26 C 9.126274 9.106657 2.508024 10.487712 10.473742 27 C 8.100028 7.516489 2.484482 9.396018 8.888722 28 C 10.322358 10.101146 3.778898 11.675175 11.479555 29 C 9.423564 8.688062 3.763899 10.701181 10.047562 30 C 10.454807 9.913670 4.266649 11.771455 11.286282 31 C 11.808818 11.139381 5.704548 13.109999 12.500595 32 H 2.766074 3.847366 4.314957 3.986236 4.812357 33 H 4.123165 4.470966 3.661039 5.449162 5.722545 34 H 2.941936 4.209910 4.682416 4.229707 5.209673 35 H 4.550419 3.773937 4.072067 5.566384 4.932693 36 H 3.379797 2.959414 5.335493 4.154849 3.803474 37 H 4.573612 4.590056 4.289784 5.531349 5.540835 38 H 3.962458 2.850668 4.918419 5.012231 4.164727 39 H 3.355144 1.083636 6.547193 3.873198 2.148269 40 H 2.153577 3.872235 8.656961 1.082684 3.413447 41 H 3.839271 2.167378 8.869552 3.400619 1.083205 42 H 3.336159 4.693465 7.096423 3.998032 5.204695 43 H 7.568398 8.282363 2.213758 8.915582 9.545275 44 H 5.408980 4.672095 8.125681 5.877833 5.187692 45 H 9.249609 9.498256 2.735426 10.614460 10.840274 46 H 7.331527 6.551545 2.673655 8.582551 7.912737 47 H 11.258282 11.134486 4.655109 12.620062 12.511600 48 H 9.762799 8.771996 4.633949 10.984693 10.096525 21 22 23 24 25 21 C 0.000000 22 C 6.838807 0.000000 23 C 4.756395 8.826562 0.000000 24 C 7.935999 2.536607 9.768553 0.000000 25 C 2.091640 7.702871 5.217589 8.164018 0.000000 26 C 9.019669 3.022338 11.072350 1.401398 9.329287 27 C 8.102257 3.766834 9.714423 1.400883 7.982282 28 C 10.096273 4.404154 12.175172 2.421992 10.203781 29 C 9.283257 4.948127 10.949264 2.422092 8.983976 30 C 10.214423 5.202876 12.118759 2.791740 10.046026 31 C 11.476900 6.616594 13.395763 4.229655 11.165160 32 H 4.769645 4.230355 4.839227 5.697246 5.924818 33 H 3.245560 3.817824 6.101949 4.694202 3.888759 34 H 2.642639 4.446240 5.187797 5.973835 4.134747 35 H 6.321469 4.870493 5.692956 4.864231 6.511043 36 H 5.984252 5.798386 4.301775 6.375702 6.461949 37 H 6.875031 4.677480 5.930372 5.330639 7.535834 38 H 3.770724 5.622557 5.056356 5.623924 3.250710 39 H 4.679914 7.217275 3.372181 7.354271 4.237056 40 H 4.581957 8.525238 2.163095 9.987349 5.830084 41 H 5.641211 9.388977 2.141594 9.781050 5.299114 42 H 1.081186 6.863248 4.882256 8.275364 3.152559 43 H 7.558675 1.079931 9.797260 2.941661 8.489005 44 H 3.136003 8.552042 5.751032 8.775880 1.080514 45 H 9.163876 2.726649 11.317428 2.162043 9.695378 46 H 7.457132 4.031383 8.803726 2.146765 7.220795 47 H 10.970541 5.067832 13.169759 3.406303 11.140376 48 H 9.612657 5.890393 11.101024 3.406751 9.088474 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152852 8.075669 7.531878 8.391884 33 H 5.793987 4.974090 6.893741 6.218497 7.075134 34 H 7.004495 6.441839 8.237060 7.763189 8.570232 35 H 6.184697 4.663332 7.125238 5.846744 6.979244 36 H 7.651410 6.350098 8.709225 7.585741 8.679463 37 H 6.461333 5.534563 7.555015 6.775344 7.690644 38 H 6.962710 5.268646 7.825772 6.358763 7.562031 39 H 8.745061 6.945766 9.631621 8.025410 9.311100 40 H 11.158255 10.231466 12.394081 11.563465 12.578628 41 H 11.162323 9.422287 12.094409 10.502063 11.793521 42 H 9.289285 8.602906 10.445470 9.838569 10.693881 43 H 2.915832 4.304333 4.246505 5.302461 5.276731 44 H 9.947879 8.450160 10.721574 9.342938 10.443908 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400837 3.328652 0.000000 34 H 9.948967 2.561720 1.782501 0.000000 35 H 8.227821 3.061641 4.270754 4.700126 0.000000 36 H 9.964083 2.502122 4.748388 4.521417 1.777446 37 H 9.003240 2.487972 4.909420 4.831387 1.774742 38 H 8.742601 4.038741 2.568721 3.507329 3.451259 39 H 10.468094 4.301954 4.513872 4.670637 3.444749 40 H 13.943666 4.520845 6.127501 4.696104 6.452371 41 H 12.943698 5.786642 6.577091 6.217055 5.483987 42 H 12.003035 4.678384 3.636198 2.534513 6.707318 43 H 6.618760 5.166376 4.632638 5.208077 5.933094 44 H 11.474961 6.864970 4.778418 5.186551 7.124938 45 H 4.587305 6.825600 5.997897 7.008180 6.640110 46 H 4.600529 5.593202 4.470959 5.942204 3.822962 47 H 2.674482 8.950905 7.788151 9.076930 8.139953 48 H 2.673190 8.068384 6.704417 8.303181 6.075075 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964537 4.801582 0.000000 39 H 3.097215 4.633685 2.389004 0.000000 40 H 4.973701 6.199890 5.988073 4.955817 0.000000 41 H 4.461147 6.230693 4.723858 2.501634 4.297755 42 H 6.204787 6.991363 4.582096 5.345876 4.213211 43 H 6.842571 5.654553 6.600916 8.272233 9.366279 44 H 7.148843 8.296945 3.767693 4.597780 6.605426 45 H 7.951035 6.661107 7.482474 9.248825 11.197195 46 H 5.534209 4.945361 4.347688 5.924004 9.469619 47 H 9.689430 8.460512 8.859903 10.691174 13.301849 48 H 7.841330 7.199071 6.451518 8.004085 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127463 0.000000 43 H 10.431394 7.514612 0.000000 44 H 5.501810 4.169017 9.341489 0.000000 45 H 11.600505 9.311775 2.266640 10.393276 0.000000 46 H 8.400480 8.025096 4.774355 7.657034 4.295509 47 H 13.147510 11.272953 4.702307 11.668681 2.461120 48 H 10.446415 10.258422 6.322360 9.332976 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5903588519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2823 2483. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000851 -0.000003122 -0.000001972 2 9 0.000000546 -0.000002425 -0.000000069 3 9 -0.000000324 0.000001269 0.000000706 4 8 -0.000000359 0.000001426 0.000000681 5 7 -0.000000003 -0.000001063 0.000003289 6 7 0.000000045 -0.000000181 -0.000001629 7 7 -0.000000277 0.000000181 0.000004183 8 7 -0.000000180 -0.000001247 0.000005422 9 7 -0.000000567 0.000002699 -0.000001197 10 6 -0.000000097 0.000000017 0.000000281 11 6 0.000000195 -0.000000467 -0.000001569 12 6 0.000000132 -0.000001400 0.000001495 13 6 -0.000000073 0.000000321 0.000000385 14 6 -0.000000046 0.000001051 -0.000002724 15 6 0.000000352 -0.000001122 -0.000001681 16 6 0.000000222 -0.000000832 0.000000059 17 6 -0.000000388 0.000001919 0.000000806 18 6 0.000000357 -0.000001141 -0.000001708 19 6 0.000000120 -0.000000629 0.000000356 20 6 -0.000000496 0.000002272 0.000000785 21 6 0.000000332 -0.000002150 0.000003814 22 6 0.000000639 -0.000002769 -0.000001917 23 6 -0.000000295 0.000000979 0.000000641 24 6 0.000000204 -0.000000298 -0.000001622 25 6 -0.000000348 0.000000193 0.000005121 26 6 0.000000417 -0.000001112 -0.000002029 27 6 -0.000000183 0.000001336 -0.000001165 28 6 0.000000196 -0.000000360 -0.000001985 29 6 -0.000000364 0.000002127 -0.000001022 30 6 -0.000000286 0.000001240 -0.000001375 31 6 -0.000000264 0.000002158 -0.000001354 32 1 0.000000440 -0.000001426 -0.000001901 33 1 0.000000209 -0.000001459 0.000001575 34 1 0.000000533 -0.000002553 0.000001037 35 1 -0.000000297 0.000001984 -0.000002384 36 1 -0.000000148 0.000001476 -0.000002671 37 1 0.000000105 0.000000644 -0.000004012 38 1 -0.000000440 0.000001503 0.000001882 39 1 -0.000000706 0.000002916 0.000000850 40 1 0.000000322 -0.000001603 0.000000126 41 1 -0.000000821 0.000003480 0.000001044 42 1 0.000000488 -0.000003093 0.000003430 43 1 0.000000934 -0.000003747 -0.000002084 44 1 -0.000000614 0.000001067 0.000006244 45 1 0.000000660 -0.000002379 -0.000002483 46 1 -0.000000385 0.000001952 -0.000000794 47 1 0.000000347 -0.000000989 -0.000002275 48 1 -0.000000681 0.000003357 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000035 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 4.41D-11 DEPred=-3.29D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.91876508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11378 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82199 -0.00000 0.00000 0.00000 0.00000 -0.82199 D7 1.30000 0.00000 0.00000 0.00000 0.00000 1.30000 D8 3.02898 -0.00000 0.00000 -0.00001 -0.00001 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 -0.00001 -0.00001 -1.01977 D11 1.05770 -0.00000 0.00000 -0.00001 -0.00001 1.05769 D12 3.12696 -0.00000 0.00000 -0.00001 -0.00001 3.12695 D13 1.96670 -0.00000 0.00000 -0.00002 -0.00002 1.96668 D14 -2.23902 -0.00000 0.00000 -0.00002 -0.00002 -2.23904 D15 -0.16976 -0.00000 0.00000 -0.00002 -0.00002 -0.16978 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00001 0.00001 -3.01910 D19 0.12975 0.00000 0.00000 0.00001 0.00001 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00001 -0.00001 -0.92973 D31 1.22382 -0.00000 0.00000 -0.00001 -0.00001 1.22381 D32 -3.00989 -0.00000 0.00000 -0.00001 -0.00001 -3.00990 D33 -2.99581 -0.00000 0.00000 -0.00001 -0.00001 -2.99582 D34 -0.84227 -0.00000 0.00000 -0.00001 -0.00001 -0.84228 D35 1.20720 -0.00000 0.00000 -0.00001 -0.00001 1.20720 D36 1.16422 -0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00001 -0.00001 -2.96543 D38 -0.91595 -0.00000 0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 -0.00000 0.00000 0.00000 0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09973 D50 1.18182 -0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08751 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11856 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02634 -0.00000 0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05286 -0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03936 -0.00000 0.00000 -0.00000 -0.00000 -1.03936 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86187 D64 -1.28327 -0.00000 0.00000 -0.00001 -0.00001 -1.28327 D65 -2.25646 -0.00000 0.00000 -0.00000 -0.00000 -2.25646 D66 0.88158 -0.00000 0.00000 -0.00000 -0.00000 0.88158 D67 -0.17301 -0.00000 0.00000 -0.00000 -0.00000 -0.17302 D68 2.96503 -0.00000 0.00000 -0.00001 -0.00001 2.96502 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 0.00000 -0.00000 -0.00000 0.18417 D91 0.19219 -0.00000 0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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=-5.253324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758488 -1.549734 2.613168 2 9 0 -3.555817 -0.925800 1.739875 3 9 0 -6.938337 -0.987086 -1.492592 4 8 0 -0.783348 0.307739 -1.220943 5 7 0 -2.204913 2.004746 0.785079 6 7 0 1.569479 -1.036494 0.238553 7 7 0 -1.995520 2.742876 -0.324568 8 7 0 -3.831109 3.466055 0.764892 9 7 0 8.697619 0.778727 -1.731871 10 6 0 -1.506806 -0.179088 -0.116098 11 6 0 -0.867419 -1.537301 0.291559 12 6 0 -1.388693 0.834277 1.047777 13 6 0 -2.976213 -0.397392 -0.489823 14 6 0 -0.783717 -2.490927 -0.902936 15 6 0 0.499038 -1.348812 0.899838 16 6 0 -3.934697 -0.765142 0.452705 17 6 0 -3.419981 -0.236696 -1.803083 18 6 0 2.669540 -0.932265 1.066363 19 6 0 -5.270002 -0.969441 0.152003 20 6 0 -4.751615 -0.432626 -2.158592 21 6 0 -3.307986 2.438349 1.413197 22 6 0 2.416831 -1.173137 2.389466 23 6 0 -5.651466 -0.795739 -1.169803 24 6 0 3.974372 -0.574136 0.479063 25 6 0 -2.994525 3.608088 -0.292211 26 6 0 5.158481 -0.666097 1.222936 27 6 0 4.034988 -0.132633 -0.849046 28 6 0 6.375843 -0.317001 0.660351 29 6 0 5.247873 0.217474 -1.423062 30 6 0 6.421645 0.126934 -0.666871 31 6 0 7.682364 0.487956 -1.256663 32 1 0 -1.519052 -1.968841 1.058457 33 1 0 -0.344524 1.144804 1.133333 34 1 0 -1.720183 0.407367 1.994180 35 1 0 -0.125939 -2.073277 -1.665873 36 1 0 -1.773967 -2.651225 -1.335281 37 1 0 -0.383402 -3.454965 -0.582194 38 1 0 -1.027225 1.242352 -1.341080 39 1 0 -2.694783 0.040914 -2.558919 40 1 0 -5.980316 -1.250667 0.919187 41 1 0 -5.092933 -0.308899 -3.179144 42 1 0 -3.676194 1.985199 2.323165 43 1 0 3.096212 -1.142874 3.228380 44 1 0 -3.115945 4.364886 -1.053803 45 1 0 5.135638 -1.024016 2.246407 46 1 0 3.118276 -0.065549 -1.422788 47 1 0 7.289915 -0.391374 1.238455 48 1 0 5.291625 0.561305 -2.450369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445803 0.000000 3 F 8.741565 4.679107 0.000000 4 O 4.530770 4.239651 6.295574 0.000000 5 N 4.975740 3.365216 6.045176 2.987442 0.000000 6 N 2.561234 5.341804 8.682294 3.077806 4.877896 7 N 5.885691 4.489503 6.301456 2.864043 1.349073 8 N 7.045472 4.507191 5.880609 4.817400 2.186399 9 N 9.345100 12.849323 15.737168 9.506399 11.256259 10 C 3.802515 2.863679 5.661194 1.407507 2.463454 11 C 2.834360 3.114328 6.351534 2.387237 3.818187 12 C 3.569922 2.876334 6.369410 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826756 14 C 3.953129 4.137464 6.363063 2.816676 5.008021 15 C 1.744473 4.162505 7.821069 2.981005 4.309394 16 C 5.225818 1.351358 3.585428 3.726013 3.282515 17 C 6.219883 3.611906 3.610862 2.754474 3.633048 18 C 2.534955 6.261687 9.942965 4.323403 5.697847 19 C 6.537337 2.337022 2.342722 4.862739 4.317562 20 C 7.374203 4.107456 2.352177 4.144209 4.592567 21 C 5.820735 3.389047 5.775523 4.225161 1.341384 22 C 1.715217 6.012958 10.130358 5.046702 5.833825 23 C 7.481102 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643105 11.097079 5.128707 6.702824 25 C 7.009241 5.000056 6.173346 4.079724 2.086802 26 C 4.698244 8.733479 12.402021 6.498172 7.845043 27 C 4.972983 8.059277 11.025339 4.852690 6.795228 28 C 6.073533 10.008689 13.503761 7.428565 8.890188 29 C 6.290370 9.424235 12.245796 6.035283 7.975855 30 C 6.755829 10.317481 13.431753 7.228528 8.947170 31 C 8.189495 11.716426 14.696813 8.467706 10.209193 32 H 2.789259 2.387609 6.069625 3.304503 4.041600 33 H 3.266051 3.868811 7.410723 2.536900 2.078901 34 H 3.218261 2.282883 6.428935 3.350314 2.061191 35 H 4.400739 4.967886 6.900624 2.509858 5.192262 36 H 4.818388 3.950780 5.428150 3.122478 5.134171 37 H 3.891550 4.674708 7.063032 3.837434 5.915724 38 H 5.159515 4.537284 6.319383 0.973350 2.547302 39 H 6.419169 4.489492 4.494617 2.348395 3.908828 40 H 6.954889 2.580167 2.608440 5.832431 4.986919 41 H 8.326445 5.190380 2.590350 4.773606 5.422977 42 H 5.678579 2.971302 5.834043 4.872692 2.128557 43 H 2.451321 6.819989 11.090718 6.078794 6.631678 44 H 7.964964 5.999124 6.591421 4.682883 3.127576 45 H 4.423837 8.706756 12.639713 6.987881 8.074192 46 H 4.905135 7.435454 10.098988 3.924634 6.123491 47 H 6.774302 10.870461 14.500229 8.468470 9.802995 48 H 7.116546 9.901861 12.364741 6.203313 8.291546 6 7 8 9 10 6 N 0.000000 7 N 5.225893 0.000000 8 N 7.050981 2.253730 0.000000 9 N 7.614984 10.962736 13.054676 0.000000 10 C 3.213169 2.969878 4.411982 10.375858 0.000000 11 C 2.488390 4.469020 5.834473 10.047298 1.555552 12 C 3.592410 2.427822 3.601621 10.462467 1.547728 13 C 4.647827 3.293987 4.151069 11.798487 1.531824 14 C 2.992641 5.403302 6.895932 10.063474 2.546876 15 C 1.296411 4.946099 6.476984 8.869556 2.534520 16 C 5.515020 4.082984 4.243963 12.912448 2.561572 17 C 5.450015 3.618418 4.524808 12.160278 2.551367 18 C 1.380677 6.099519 7.854587 6.862604 4.405378 19 C 6.840357 4.972992 4.703155 14.202095 3.854631 20 C 6.787281 4.587322 4.959213 13.510417 3.842505 21 C 6.102785 2.198893 1.322927 12.521196 3.526183 22 C 2.315838 6.493841 7.949723 7.761668 4.760348 23 C 7.360942 5.157729 5.021915 14.446145 4.320736 24 C 2.460718 6.876627 8.793769 5.387720 5.527531 25 C 6.533298 1.321987 1.355548 12.115450 4.072717 26 C 3.739939 8.074378 9.904403 4.831552 6.815882 27 C 2.842283 6.701541 8.799479 4.832192 5.590247 28 C 4.878188 8.967308 10.885968 3.509130 7.921998 29 C 4.226581 7.749264 9.887787 3.508719 6.891380 30 C 5.071181 8.820940 10.877437 2.595980 7.953448 31 C 6.475105 9.980726 12.062993 1.158064 9.283678 32 H 3.328743 4.933564 5.913533 10.941454 2.140781 33 H 3.036792 2.721230 4.204786 9.492300 2.159784 34 H 3.998605 3.302575 3.914425 11.070319 2.200621 35 H 2.752489 5.337581 7.093737 9.273265 2.810081 36 H 4.032733 5.492445 6.787022 11.026149 2.769340 37 H 3.215023 6.409254 7.848684 10.085180 3.494375 38 H 3.798849 2.054863 4.152317 9.743729 1.936768 39 H 5.212541 3.575177 4.906174 11.446187 2.725264 40 H 7.583438 5.777016 5.185592 15.052850 4.715123 41 H 7.523150 5.201530 5.603383 13.908877 4.717988 42 H 6.402603 3.226333 2.155260 13.077084 3.916680 43 H 3.358764 7.324495 8.677486 7.724791 5.770805 44 H 7.266244 2.101917 2.151048 12.364490 4.910837 45 H 4.092569 8.464797 10.136971 5.635981 7.100521 46 H 2.470133 5.936686 8.096426 5.651319 4.807464 47 H 5.842891 9.924004 11.780543 3.489069 8.902931 48 H 4.861856 7.898149 10.099493 3.487736 7.226042 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902341 3.059509 0.000000 15 C 1.507560 2.889860 3.861830 2.489957 0.000000 16 C 3.167080 3.065027 1.393661 3.839892 4.494286 17 C 3.548897 3.660672 1.395495 3.583533 4.888895 18 C 3.671031 4.426090 5.880675 4.269959 2.216375 19 C 4.441248 4.372685 2.449622 4.853305 5.829666 20 C 4.723402 4.816128 2.436818 4.643005 6.145141 21 C 4.797941 2.527897 3.431178 6.002847 5.394401 22 C 3.914093 4.506867 6.162549 4.777028 2.434704 23 C 5.056936 5.074037 2.788912 5.161382 6.512911 24 C 4.940221 5.574005 7.020016 5.312572 3.585404 25 C 5.598249 3.473944 4.010393 6.516030 6.180357 26 C 6.159377 6.719173 8.317391 6.569555 4.720264 27 C 5.225673 5.826592 7.025389 5.365108 4.128030 28 C 7.354588 7.858979 9.422861 7.643894 5.971500 29 C 6.589078 7.108411 8.299675 6.632198 5.513669 30 C 7.537819 8.027561 9.414139 7.669822 6.301561 31 C 8.921739 9.365599 10.722740 8.981837 7.721682 32 H 1.094982 2.806167 2.643850 2.158786 2.117140 33 H 2.859317 1.092719 3.455256 4.190206 2.642771 34 H 2.721739 1.089870 2.897502 4.203613 3.034254 35 H 2.160695 4.172807 3.509381 1.090494 2.738306 36 H 2.170084 4.239826 2.690717 1.092343 3.443630 37 H 2.162210 4.697341 4.009982 1.092015 2.722316 38 H 3.227618 2.450270 2.685508 3.766782 3.750377 39 H 3.735672 3.917084 2.133652 3.578362 4.908649 40 H 5.159243 5.044455 3.426079 5.644733 6.480126 41 H 5.604438 5.735426 3.423563 5.339636 6.999261 42 H 4.942130 2.860751 3.752281 6.229756 5.529381 43 H 4.948824 5.364562 7.159268 5.825708 3.494257 44 H 6.457684 4.457044 4.797592 7.243220 7.037838 45 H 6.334159 6.888894 8.583807 6.863596 4.839090 46 H 4.581571 5.217868 6.174410 4.623662 3.728506 47 H 8.291673 8.766802 10.410589 8.612619 6.866393 48 H 7.060888 7.545740 8.551023 6.972837 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634791 6.767555 0.000000 19 C 1.383907 2.789598 7.992107 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402597 4.184837 6.871110 4.129546 4.804605 22 C 6.652775 7.247259 1.368387 8.008442 8.521726 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911419 7.745871 1.475047 9.258601 9.117023 25 C 4.534750 4.152844 7.385266 5.131168 4.785197 26 C 9.126278 9.106656 2.508024 10.487715 10.473741 27 C 8.100031 7.516487 2.484482 9.396020 8.888718 28 C 10.322363 10.101144 3.778898 11.675179 11.479553 29 C 9.423568 8.688060 3.763899 10.701182 10.047557 30 C 10.454811 9.913667 4.266649 11.771457 11.286279 31 C 11.808823 11.139378 5.704549 13.110001 12.500591 32 H 2.766075 3.847372 4.314957 3.986237 4.812362 33 H 4.123165 4.470964 3.661050 5.449163 5.722544 34 H 2.941937 4.209909 4.682428 4.229708 5.209672 35 H 4.550410 3.773933 4.072066 5.566374 4.932686 36 H 3.379786 2.959417 5.335492 4.154837 3.803473 37 H 4.573605 4.590058 4.289780 5.531341 5.540835 38 H 3.962460 2.850668 4.918416 5.012233 4.164728 39 H 3.355144 1.083635 6.547191 3.873198 2.148269 40 H 2.153577 3.872235 8.656965 1.082684 3.413447 41 H 3.839270 2.167378 8.869549 3.400619 1.083205 42 H 3.336139 4.693441 7.096442 3.998008 5.204666 43 H 7.568404 8.282363 2.213758 8.915588 9.545277 44 H 5.408984 4.672089 8.125686 5.877837 5.187687 45 H 9.249614 9.498255 2.735427 10.614464 10.840273 46 H 7.331530 6.551543 2.673655 8.582552 7.912732 47 H 11.258287 11.134484 4.655109 12.620065 12.511598 48 H 9.762803 8.771993 4.633949 10.984694 10.096520 21 22 23 24 25 21 C 0.000000 22 C 6.838820 0.000000 23 C 4.756376 8.826565 0.000000 24 C 7.936020 2.536607 9.768553 0.000000 25 C 2.091640 7.702874 5.217585 8.164030 0.000000 26 C 9.019692 3.022338 11.072351 1.401398 9.329299 27 C 8.102281 3.766835 9.714422 1.400883 7.982300 28 C 10.096300 4.404155 12.175172 2.421992 10.203797 29 C 9.283285 4.948128 10.949262 2.422092 8.983998 30 C 10.214453 5.202876 12.118757 2.791739 10.046047 31 C 11.476932 6.616594 13.395762 4.229656 11.165184 32 H 4.769638 4.230355 4.839231 5.697245 5.924817 33 H 3.245564 3.817827 6.101949 4.694219 3.888759 34 H 2.642640 4.446249 5.187797 5.973851 4.134748 35 H 6.321461 4.870493 5.692947 4.864229 6.511040 36 H 5.984238 5.798386 4.301768 6.375700 6.461946 37 H 6.875022 4.677479 5.930368 5.330632 7.535832 38 H 3.770719 5.622551 5.056358 5.623925 3.250708 39 H 4.679894 7.217273 3.372181 7.354268 4.237044 40 H 4.581946 8.525245 2.163095 9.987353 5.830088 41 H 5.641188 9.388977 2.141594 9.781046 5.299103 42 H 1.081186 6.863267 4.882227 8.275389 3.152559 43 H 7.558690 1.079931 9.797264 2.941661 8.489008 44 H 3.136003 8.552042 5.751033 8.775889 1.080514 45 H 9.163896 2.726649 11.317429 2.162044 9.695386 46 H 7.457155 4.031384 8.803724 2.146765 7.220813 47 H 10.970568 5.067832 13.169759 3.406303 11.140392 48 H 9.612687 5.890394 11.101021 3.406752 9.088499 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805412 6.152852 8.075668 7.531878 8.391883 33 H 5.794002 4.974113 6.893759 6.218521 7.075157 34 H 7.004510 6.441858 8.237077 7.763209 8.570251 35 H 6.184696 4.663327 7.125236 5.846739 6.979240 36 H 7.651408 6.350094 8.709222 7.585736 8.679459 37 H 6.461327 5.534553 7.555007 6.775333 7.690633 38 H 6.962709 5.268651 7.825773 6.358770 7.562036 39 H 8.745058 6.945762 9.631617 8.025406 9.311096 40 H 11.158260 10.231469 12.394086 11.563468 12.578632 41 H 11.162320 9.422281 12.094404 10.502056 11.793514 42 H 9.289314 8.602933 10.445502 9.838600 10.693915 43 H 2.915832 4.304334 4.246506 5.302462 5.276732 44 H 9.947887 8.450175 10.721587 9.342957 10.443926 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400861 3.328649 0.000000 34 H 9.948988 2.561717 1.782501 0.000000 35 H 8.227816 3.061641 4.270759 4.700128 0.000000 36 H 9.964077 2.502122 4.748389 4.521415 1.777446 37 H 9.003228 2.487972 4.909422 4.831387 1.774742 38 H 8.742607 4.038741 2.568719 3.507328 3.451262 39 H 10.468090 4.301961 4.513869 4.670636 3.444749 40 H 13.943670 4.520846 6.127502 4.696106 6.452360 41 H 12.943691 5.786649 6.577089 6.217054 5.483981 42 H 12.003072 4.678373 3.636205 2.534514 6.707307 43 H 6.618761 5.166376 4.632640 5.208086 5.933095 44 H 11.474983 6.864970 4.778417 5.186551 7.124937 45 H 4.587305 6.825599 5.997907 7.008192 6.640110 46 H 4.600529 5.593201 4.470984 5.942222 3.822955 47 H 2.674482 8.950904 7.788167 9.076947 8.139951 48 H 2.673190 8.068384 6.704444 8.303203 6.075068 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964543 4.801584 0.000000 39 H 3.097225 4.633691 2.389003 0.000000 40 H 4.973686 6.199880 5.988076 4.955817 0.000000 41 H 4.461150 6.230695 4.723859 2.501634 4.297755 42 H 6.204766 6.991350 4.582090 5.345853 4.213189 43 H 6.842570 5.654552 6.600909 8.272231 9.366288 44 H 7.148843 8.296944 3.767692 4.597770 6.605433 45 H 7.951034 6.661103 7.482471 9.248823 11.197201 46 H 5.534204 4.945350 4.347696 5.924001 9.469620 47 H 9.689427 8.460505 8.859903 10.691170 13.301854 48 H 7.841325 7.199058 6.451528 8.004081 11.903520 41 42 43 44 45 41 H 0.000000 42 H 6.127434 0.000000 43 H 10.431394 7.514635 0.000000 44 H 5.501802 4.169017 9.341489 0.000000 45 H 11.600502 9.311801 2.266640 10.393281 0.000000 46 H 8.400474 8.025120 4.774356 7.657051 4.295509 47 H 13.147506 11.272987 4.702307 11.668693 2.461120 48 H 10.446407 10.258454 6.322362 9.332999 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5902037414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2473 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1344 232. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000717 -0.000003190 -0.000001984 2 9 0.000000526 -0.000002407 -0.000000081 3 9 -0.000000283 0.000001299 0.000000735 4 8 -0.000000295 0.000001395 0.000000655 5 7 0.000000075 -0.000001241 0.000002961 6 7 0.000000267 -0.000000175 -0.000001478 7 7 -0.000000351 0.000000179 0.000003585 8 7 0.000000167 -0.000001189 0.000005304 9 7 -0.000000465 0.000002822 -0.000001233 10 6 0.000000097 -0.000000003 0.000000300 11 6 0.000000162 -0.000000396 -0.000001519 12 6 0.000000278 -0.000001467 0.000001482 13 6 -0.000000091 0.000000398 0.000000428 14 6 -0.000000056 0.000000998 -0.000002748 15 6 0.000000327 -0.000001073 -0.000001690 16 6 0.000000082 -0.000000905 0.000000367 17 6 -0.000000569 0.000001905 0.000000528 18 6 0.000000360 -0.000001102 -0.000001756 19 6 0.000000051 -0.000000567 0.000000207 20 6 -0.000000562 0.000002232 0.000000858 21 6 0.000000020 -0.000001808 0.000004149 22 6 0.000000784 -0.000002756 -0.000002051 23 6 -0.000000201 0.000000993 0.000000595 24 6 0.000000122 -0.000000327 -0.000001643 25 6 -0.000000385 0.000000031 0.000005524 26 6 0.000000311 -0.000001145 -0.000002109 27 6 -0.000000235 0.000001300 -0.000001059 28 6 0.000000187 -0.000000327 -0.000001937 29 6 -0.000000392 0.000002093 -0.000000953 30 6 -0.000000095 0.000001323 -0.000001473 31 6 -0.000000498 0.000001997 -0.000001254 32 1 0.000000390 -0.000001432 -0.000001887 33 1 0.000000225 -0.000001405 0.000001604 34 1 0.000000447 -0.000002622 0.000001079 35 1 -0.000000264 0.000002023 -0.000002404 36 1 -0.000000163 0.000001474 -0.000002672 37 1 0.000000104 0.000000678 -0.000004012 38 1 -0.000000471 0.000001577 0.000001912 39 1 -0.000000637 0.000002874 0.000000863 40 1 0.000000352 -0.000001574 0.000000159 41 1 -0.000000795 0.000003467 0.000001082 42 1 0.000000435 -0.000003157 0.000003579 43 1 0.000000932 -0.000003720 -0.000002120 44 1 -0.000000593 0.000000972 0.000006264 45 1 0.000000665 -0.000002394 -0.000002490 46 1 -0.000000350 0.000001949 -0.000000786 47 1 0.000000358 -0.000000986 -0.000002281 48 1 -0.000000690 0.000003392 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000083 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -1.14D-11 DEPred=-5.25D-12 R= 2.16D+00 Trust test= 2.16D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.58054606D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84888 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 -0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02897 0.00000 0.00000 0.00003 0.00003 3.02900 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00003 0.00003 -1.01975 D11 1.05769 0.00000 0.00000 0.00003 0.00003 1.05772 D12 3.12695 0.00000 0.00000 0.00003 0.00003 3.12698 D13 1.96668 0.00000 0.00000 0.00006 0.00006 1.96674 D14 -2.23904 0.00000 0.00000 0.00006 0.00006 -2.23898 D15 -0.16978 0.00000 0.00000 0.00006 0.00006 -0.16972 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00003 -0.00003 -3.01912 D19 0.12976 -0.00000 0.00000 -0.00003 -0.00003 0.12973 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00000 0.00002 0.00002 -0.92971 D31 1.22381 0.00000 0.00000 0.00002 0.00002 1.22383 D32 -3.00990 0.00000 0.00000 0.00002 0.00002 -3.00988 D33 -2.99582 0.00000 0.00000 0.00002 0.00002 -2.99580 D34 -0.84228 0.00000 0.00000 0.00002 0.00002 -0.84226 D35 1.20720 0.00000 0.00000 0.00002 0.00002 1.20722 D36 1.16422 0.00000 0.00000 0.00002 0.00002 1.16423 D37 -2.96543 0.00000 0.00000 0.00002 0.00002 -2.96541 D38 -0.91595 0.00000 0.00000 0.00002 0.00002 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09973 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93701 0.00000 0.00000 0.00001 0.00001 -0.93699 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20574 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00001 0.00001 3.11857 D59 1.02634 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03936 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86187 0.00000 0.00000 0.00001 0.00001 1.86189 D64 -1.28327 0.00000 0.00000 0.00002 0.00002 -1.28326 D65 -2.25646 0.00000 0.00000 0.00001 0.00001 -2.25645 D66 0.88158 0.00000 0.00000 0.00002 0.00002 0.88159 D67 -0.17302 0.00000 0.00000 0.00001 0.00001 -0.17300 D68 2.96502 0.00000 0.00000 0.00002 0.00002 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 0.00000 0.00000 -2.95748 D90 0.18417 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.044526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758473 -1.549777 2.613151 2 9 0 -3.555806 -0.925764 1.739885 3 9 0 -6.938360 -0.987070 -1.492546 4 8 0 -0.783356 0.307704 -1.220981 5 7 0 -2.204880 2.004740 0.785049 6 7 0 1.569471 -1.036510 0.238544 7 7 0 -1.995517 2.742844 -0.324620 8 7 0 -3.831027 3.466102 0.764920 9 7 0 8.697602 0.778808 -1.731823 10 6 0 -1.506806 -0.179107 -0.116122 11 6 0 -0.867426 -1.537322 0.291538 12 6 0 -1.388667 0.834265 1.047743 13 6 0 -2.976220 -0.397401 -0.489828 14 6 0 -0.783726 -2.490951 -0.902955 15 6 0 0.499029 -1.348839 0.899822 16 6 0 -3.934698 -0.765123 0.452717 17 6 0 -3.419998 -0.236727 -1.803087 18 6 0 2.669528 -0.932284 1.066359 19 6 0 -5.270008 -0.969411 0.152032 20 6 0 -4.751638 -0.432649 -2.158579 21 6 0 -3.307905 2.438391 1.413217 22 6 0 2.416816 -1.173170 2.389459 23 6 0 -5.651483 -0.795732 -1.169774 24 6 0 3.974360 -0.574138 0.479069 25 6 0 -2.994492 3.608090 -0.292226 26 6 0 5.158466 -0.666103 1.222944 27 6 0 4.034977 -0.132610 -0.849032 28 6 0 6.375827 -0.316987 0.660370 29 6 0 5.247861 0.217516 -1.423037 30 6 0 6.421631 0.126973 -0.666844 31 6 0 7.682348 0.488017 -1.256624 32 1 0 -1.519064 -1.968857 1.058435 33 1 0 -0.344494 1.144783 1.133283 34 1 0 -1.720148 0.407364 1.994153 35 1 0 -0.125939 -2.073307 -1.665888 36 1 0 -1.773975 -2.651241 -1.335306 37 1 0 -0.383421 -3.454992 -0.582210 38 1 0 -1.027234 1.242316 -1.341126 39 1 0 -2.694804 0.040859 -2.558935 40 1 0 -5.980317 -1.250615 0.919229 41 1 0 -5.092965 -0.308939 -3.179130 42 1 0 -3.676083 1.985268 2.323211 43 1 0 3.096194 -1.142910 3.228375 44 1 0 -3.115926 4.364878 -1.053826 45 1 0 5.135622 -1.024043 2.246408 46 1 0 3.118266 -0.065523 -1.422776 47 1 0 7.289898 -0.391364 1.238476 48 1 0 5.291614 0.561367 -2.450338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445783 0.000000 3 F 8.741546 4.679107 0.000000 4 O 4.530788 4.239652 6.295574 0.000000 5 N 4.975742 3.365199 6.045180 2.987443 0.000000 6 N 2.561234 5.341793 8.682298 3.077811 4.877868 7 N 5.885708 4.489474 6.301429 2.864036 1.349073 8 N 7.045460 4.507194 5.880682 4.817424 2.186398 9 N 9.345099 12.849293 15.737181 9.506391 11.256184 10 C 3.802520 2.863680 5.661195 1.407507 2.463454 11 C 2.834359 3.114338 6.351533 2.387238 3.818186 12 C 3.569926 2.876327 6.369413 2.406403 1.450939 13 C 4.990429 2.363622 4.129371 2.416694 2.826757 14 C 3.953124 4.137493 6.363081 2.816667 5.008021 15 C 1.744472 4.162498 7.821065 2.981015 4.309384 16 C 5.225802 1.351358 3.585428 3.726013 3.282507 17 C 6.219878 3.611907 3.610861 2.754475 3.633061 18 C 2.534955 6.261667 9.942963 4.323414 5.697816 19 C 6.537317 2.337022 2.342722 4.862739 4.317557 20 C 7.374192 4.107457 2.352176 4.144210 4.592579 21 C 5.820718 3.389057 5.775590 4.225183 1.341384 22 C 1.715218 6.012933 10.130346 5.046718 5.833808 23 C 7.481086 3.588159 1.340464 4.991879 4.852118 24 C 3.980968 7.643082 11.097082 5.128711 6.702779 25 C 7.009247 5.000038 6.173359 4.079736 2.086801 26 C 4.698244 8.733453 12.402020 6.498179 7.845000 27 C 4.972982 8.059254 11.025350 4.852686 6.795168 28 C 6.073532 10.008662 13.503764 7.428569 8.890135 29 C 6.290369 9.424210 12.245809 6.035275 7.975787 30 C 6.755828 10.317454 13.431762 7.228525 8.947106 31 C 8.189494 11.716397 14.696825 8.467700 10.209122 32 H 2.789255 2.387621 6.069611 3.304502 4.041603 33 H 3.266068 3.868806 7.410725 2.536899 2.078902 34 H 3.218248 2.282876 6.428939 3.350313 2.061190 35 H 4.400732 4.967911 6.900655 2.509851 5.192259 36 H 4.818384 3.950822 5.428173 3.122459 5.134174 37 H 3.891542 4.674735 7.063043 3.837429 5.915723 38 H 5.159539 4.537277 6.319375 0.973350 2.547305 39 H 6.419168 4.489492 4.494618 2.348395 3.908846 40 H 6.954866 2.580166 2.608440 5.832431 4.986909 41 H 8.326436 5.190380 2.590350 4.773607 5.422994 42 H 5.678547 2.971337 5.834145 4.872719 2.128558 43 H 2.451322 6.819960 11.090701 6.078812 6.631661 44 H 7.964976 5.999102 6.591421 4.682893 3.127575 45 H 4.423837 8.706730 12.639707 6.987893 8.074161 46 H 4.905134 7.435434 10.099002 3.924624 6.123428 47 H 6.774302 10.870432 14.500230 8.468475 9.802945 48 H 7.116545 9.901837 12.364760 6.203300 8.291470 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050955 2.253730 0.000000 9 N 7.614984 10.962684 13.054570 0.000000 10 C 3.213161 2.969867 4.412005 10.375838 0.000000 11 C 2.488391 4.469012 5.834490 10.047299 1.555552 12 C 3.592378 2.427823 3.601622 10.462403 1.547728 13 C 4.647827 3.293966 4.151114 11.798480 1.531824 14 C 2.992650 5.403288 6.895966 10.063494 2.546875 15 C 1.296412 4.946098 6.476978 8.869556 2.534519 16 C 5.515016 4.082953 4.243994 12.912433 2.561573 17 C 5.450020 3.618405 4.524882 12.160289 2.551368 18 C 1.380676 6.099511 7.854546 6.862603 4.405372 19 C 6.840356 4.972960 4.703199 14.202088 3.854631 20 C 6.787287 4.587305 4.959298 13.510433 3.842506 21 C 6.102753 2.198894 1.322927 12.521090 3.526207 22 C 2.315837 6.493849 7.949686 7.761666 4.760347 23 C 7.360945 5.157702 5.021985 14.446152 4.320736 24 C 2.460717 6.876606 8.793709 5.387720 5.527520 25 C 6.533283 1.321987 1.355548 12.115375 4.072724 26 C 3.739937 8.074364 9.904337 4.831552 6.815872 27 C 2.842284 6.701500 8.799408 4.832191 5.590230 28 C 4.878187 8.967284 10.885889 3.509130 7.921986 29 C 4.226581 7.749215 9.887704 3.508718 6.891361 30 C 5.071181 8.820900 10.877349 2.595980 7.953432 31 C 6.475105 9.980679 12.062895 1.158064 9.283660 32 H 3.328745 4.933556 5.913553 10.941457 2.140781 33 H 3.036751 2.721242 4.204775 9.492221 2.159784 34 H 3.998566 3.302576 3.914422 11.070247 2.200620 35 H 2.752494 5.337568 7.093769 9.273283 2.810082 36 H 4.032739 5.492424 6.787068 11.026168 2.769338 37 H 3.215039 6.409242 7.848713 10.085219 3.494375 38 H 3.798853 2.054858 4.152338 9.743712 1.936767 39 H 5.212548 3.575176 4.906251 11.446204 2.725263 40 H 7.583434 5.776981 5.185623 15.052838 4.715123 41 H 7.523158 5.201519 5.603478 13.908904 4.717988 42 H 6.402563 3.226335 2.155261 13.076961 3.916712 43 H 3.358764 7.324505 8.677441 7.724787 5.770804 44 H 7.266235 2.101917 2.151048 12.364426 4.910841 45 H 4.092567 8.464796 10.136913 5.635982 7.100515 46 H 2.470135 5.936636 8.096361 5.651318 4.807445 47 H 5.842890 9.923984 11.780461 3.489070 8.902920 48 H 4.861856 7.898088 10.099403 3.487735 7.226020 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902338 3.059519 0.000000 15 C 1.507560 2.889847 3.861828 2.489957 0.000000 16 C 3.167085 3.065024 1.393661 3.839916 4.494281 17 C 3.548891 3.660678 1.395495 3.583531 4.888894 18 C 3.671031 4.426058 5.880671 4.269966 2.216375 19 C 4.441251 4.372683 2.449622 4.853330 5.829661 20 C 4.723397 4.816134 2.436818 4.643009 6.145139 21 C 4.797958 2.527898 3.431226 6.002878 5.394389 22 C 3.914093 4.506850 6.162543 4.777029 2.434704 23 C 5.056935 5.074039 2.788912 5.161398 6.512907 24 C 4.940221 5.573961 7.020011 5.312583 3.585403 25 C 5.598255 3.473945 4.010403 6.516040 6.180357 26 C 6.159377 6.719133 8.317386 6.569563 4.720264 27 C 5.225674 5.826535 7.025384 5.365126 4.128029 28 C 7.354589 7.858932 9.422856 7.643907 5.971500 29 C 6.589080 7.108350 8.299670 6.632219 5.513669 30 C 7.537820 8.027504 9.414133 7.669840 6.301561 31 C 8.921740 9.365538 10.722734 8.981857 7.721682 32 H 1.094982 2.806174 2.643841 2.158786 2.117140 33 H 2.859315 1.092719 3.455257 4.190197 2.642760 34 H 2.721735 1.089870 2.897503 4.203612 3.034231 35 H 2.160694 4.172799 3.509399 1.090494 2.738304 36 H 2.170084 4.239827 2.690729 1.092343 3.443631 37 H 2.162210 4.697339 4.009988 1.092015 2.722319 38 H 3.227619 2.450272 2.685503 3.766773 3.750389 39 H 3.735661 3.917092 2.133652 3.578345 4.908649 40 H 5.159249 5.044452 3.426078 5.644763 6.480119 41 H 5.604430 5.735434 3.423563 5.339634 6.999260 42 H 4.942155 2.860752 3.752347 6.229801 5.529364 43 H 4.948824 5.364546 7.159261 5.825709 3.494257 44 H 6.457688 4.457045 4.797595 7.243226 7.037841 45 H 6.334159 6.888864 8.583802 6.863599 4.839089 46 H 4.581573 5.217808 6.174406 4.623684 3.728507 47 H 8.291674 8.766757 10.410583 8.612630 6.866392 48 H 7.060889 7.545673 8.551018 6.972861 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634780 6.767559 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756229 1.392130 8.107008 2.428115 0.000000 21 C 3.402635 4.184906 6.871060 4.129595 4.804681 22 C 6.652759 7.247259 1.368387 8.008424 8.521722 23 C 2.362364 2.386021 8.617318 1.386672 1.385383 24 C 7.911407 7.745877 1.475047 9.258592 9.117031 25 C 4.534745 4.152875 7.385247 5.131166 4.785228 26 C 9.126264 9.106661 2.508024 10.487704 10.473747 27 C 8.100021 7.516496 2.484481 9.396016 8.888731 28 C 10.322348 10.101152 3.778898 11.675168 11.479562 29 C 9.423557 8.688070 3.763899 10.701179 10.047574 30 C 10.454798 9.913677 4.266649 11.771451 11.286293 31 C 11.808809 11.139389 5.704548 13.109994 12.500607 32 H 2.766072 3.847354 4.314957 3.986231 4.812344 33 H 4.123163 4.470969 3.661012 5.449162 5.722549 34 H 2.941935 4.209914 4.682384 4.229708 5.209678 35 H 4.550437 3.773947 4.072069 5.566406 4.932707 36 H 3.379821 2.959407 5.335497 4.154874 3.803473 37 H 4.573624 4.590051 4.289795 5.531361 5.540832 38 H 3.962452 2.850666 4.918427 5.012224 4.164724 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336207 4.693525 7.096377 3.998093 5.204766 43 H 7.568384 8.282363 2.213757 8.915566 9.545272 44 H 5.408971 4.672111 8.125675 5.877824 5.187706 45 H 9.249599 9.498259 2.735426 10.614450 10.840276 46 H 7.331522 6.551553 2.673655 8.582551 7.912748 47 H 11.258271 11.134491 4.655108 12.620053 12.511606 48 H 9.762793 8.772005 4.633948 10.984693 10.096539 21 22 23 24 25 21 C 0.000000 22 C 6.838775 0.000000 23 C 4.756443 8.826553 0.000000 24 C 7.935952 2.536606 9.768554 0.000000 25 C 2.091641 7.702865 5.217599 8.163995 0.000000 26 C 9.019619 3.022337 11.072349 1.401398 9.329265 27 C 8.102205 3.766833 9.714428 1.400883 7.982249 28 C 10.096215 4.404154 12.175173 2.421992 10.203752 29 C 9.283198 4.948126 10.949271 2.422092 8.983936 30 C 10.214362 5.202875 12.118763 2.791740 10.045988 31 C 11.476832 6.616592 13.395769 4.229655 11.165116 32 H 4.769660 4.230354 4.839217 5.697246 5.924821 33 H 3.245550 3.817815 6.101951 4.694164 3.888759 34 H 2.642637 4.446215 5.187800 5.973796 4.134746 35 H 6.321489 4.870491 5.692976 4.864236 6.511053 36 H 5.984285 5.798387 4.301789 6.375709 6.461957 37 H 6.875049 4.677484 5.930377 5.330655 7.535841 38 H 3.770738 5.622572 5.056351 5.623927 3.250719 39 H 4.679961 7.217280 3.372181 7.354280 4.237088 40 H 4.581984 8.525222 2.163095 9.987339 5.830076 41 H 5.641269 9.388977 2.141594 9.781060 5.299144 42 H 1.081186 6.863202 4.882326 8.275306 3.152559 43 H 7.558637 1.079931 9.797250 2.941660 8.488998 44 H 3.136003 8.552043 5.751034 8.775865 1.080514 45 H 9.163832 2.726649 11.317423 2.162043 9.695363 46 H 7.457085 4.031383 8.803733 2.146765 7.220760 47 H 10.970482 5.067831 13.169758 3.406303 11.140348 48 H 9.612596 5.890391 11.101033 3.406751 9.088427 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805413 6.152854 8.075670 7.531880 8.391885 33 H 5.793955 4.974039 6.893702 6.218442 7.075085 34 H 7.004458 6.441796 8.237019 7.763143 8.570186 35 H 6.184700 4.663344 7.125244 5.846758 6.979255 36 H 7.651415 6.350109 8.709233 7.585753 8.679474 37 H 6.461346 5.534587 7.555033 6.775371 7.690668 38 H 6.962716 5.268640 7.825774 6.358754 7.562027 39 H 8.745071 6.945777 9.631632 8.025423 9.311113 40 H 11.158243 10.231461 12.394070 11.563460 12.578620 41 H 11.162333 9.422302 12.094421 10.502081 11.793538 42 H 9.289221 8.602847 10.445397 9.838501 10.693808 43 H 2.915831 4.304331 4.246504 5.302459 5.276729 44 H 9.947866 8.450134 10.721554 9.342905 10.443879 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400785 3.328659 0.000000 34 H 9.948919 2.561724 1.782501 0.000000 35 H 8.227832 3.061642 4.270740 4.700121 0.000000 36 H 9.964094 2.502124 4.748383 4.521422 1.777446 37 H 9.003266 2.487971 4.909415 4.831385 1.774742 38 H 8.742593 4.038741 2.568725 3.507330 3.451255 39 H 10.468107 4.301940 4.513876 4.670641 3.444750 40 H 13.943658 4.520843 6.127500 4.696104 6.452395 41 H 12.943717 5.786627 6.577096 6.217061 5.483999 42 H 12.002956 4.678407 3.636184 2.534510 6.707345 43 H 6.618758 5.166375 4.632632 5.208052 5.933093 44 H 11.474926 6.864971 4.778421 5.186549 7.124947 45 H 4.587305 6.825599 5.997876 7.008149 6.640108 46 H 4.600528 5.593203 4.470903 5.942161 3.822978 47 H 2.674482 8.950906 7.788116 9.076891 8.139957 48 H 2.673190 8.068386 6.704358 8.303133 6.075092 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964523 4.801578 0.000000 39 H 3.097192 4.633671 2.389005 0.000000 40 H 4.973730 6.199906 5.988066 4.955817 0.000000 41 H 4.461139 6.230686 4.723856 2.501635 4.297755 42 H 6.204835 6.991389 4.582112 5.345931 4.213265 43 H 6.842572 5.654556 6.600932 8.272238 9.366258 44 H 7.148845 8.296950 3.767701 4.597807 6.605410 45 H 7.951036 6.661114 7.482485 9.248833 11.197180 46 H 5.534221 4.945388 4.347676 5.924016 9.469617 47 H 9.689437 8.460528 8.859907 10.691185 13.301836 48 H 7.841345 7.199102 6.451502 8.004099 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127537 0.000000 43 H 10.431393 7.514556 0.000000 44 H 5.501833 4.169017 9.341489 0.000000 45 H 11.600510 9.311713 2.266641 10.393271 0.000000 46 H 8.400497 8.025045 4.774354 7.657006 4.295508 47 H 13.147522 11.272878 4.702305 11.668662 2.461120 48 H 10.446437 10.258355 6.322358 9.332935 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905410394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000002 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2063. 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 3.44D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001062 -0.000003175 -0.000001939 2 9 0.000000612 -0.000002404 -0.000000055 3 9 -0.000000315 0.000001272 0.000000720 4 8 -0.000000422 0.000001368 0.000000705 5 7 0.000000309 -0.000001165 0.000003676 6 7 -0.000000312 -0.000000226 -0.000001757 7 7 -0.000000314 0.000000437 0.000004384 8 7 -0.000000174 -0.000001281 0.000005471 9 7 -0.000000679 0.000002646 -0.000001126 10 6 -0.000000221 0.000000082 0.000000151 11 6 0.000000340 -0.000000611 -0.000001613 12 6 0.000000057 -0.000001522 0.000001479 13 6 0.000000122 0.000000302 0.000000438 14 6 -0.000000013 0.000001152 -0.000002657 15 6 0.000000549 -0.000001041 -0.000001753 16 6 0.000000112 -0.000000852 -0.000000064 17 6 -0.000000351 0.000001904 0.000000835 18 6 0.000000231 -0.000001214 -0.000001738 19 6 0.000000190 -0.000000628 0.000000427 20 6 -0.000000498 0.000002269 0.000000799 21 6 0.000000025 -0.000001971 0.000003486 22 6 0.000000486 -0.000002755 -0.000001710 23 6 -0.000000334 0.000000980 0.000000632 24 6 0.000000370 -0.000000277 -0.000001605 25 6 -0.000000483 0.000000141 0.000004943 26 6 0.000000519 -0.000001122 -0.000001958 27 6 -0.000000162 0.000001364 -0.000001245 28 6 0.000000176 -0.000000423 -0.000001961 29 6 -0.000000419 0.000002199 -0.000001165 30 6 -0.000000402 0.000001185 -0.000001268 31 6 -0.000000006 0.000002262 -0.000001491 32 1 0.000000435 -0.000001438 -0.000001884 33 1 0.000000237 -0.000001474 0.000001530 34 1 0.000000565 -0.000002492 0.000001074 35 1 -0.000000331 0.000001945 -0.000002363 36 1 -0.000000169 0.000001483 -0.000002681 37 1 0.000000090 0.000000619 -0.000004011 38 1 -0.000000451 0.000001480 0.000001881 39 1 -0.000000729 0.000002943 0.000000830 40 1 0.000000298 -0.000001600 0.000000092 41 1 -0.000000812 0.000003485 0.000001028 42 1 0.000000605 -0.000003101 0.000003381 43 1 0.000000913 -0.000003775 -0.000002038 44 1 -0.000000616 0.000001084 0.000006256 45 1 0.000000664 -0.000002359 -0.000002494 46 1 -0.000000411 0.000001949 -0.000000804 47 1 0.000000335 -0.000000979 -0.000002266 48 1 -0.000000676 0.000003335 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000090 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 2.18D-11 DEPred=-5.04D-11 R=-4.33D-01 Trust test=-4.33D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.16355220D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981801D-03 Quartic linear search produced a step of -0.66964. Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84888 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 -0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00001 0.00000 0.00001 -2.90086 D6 -0.82200 0.00000 0.00001 0.00000 0.00001 -0.82199 D7 1.29999 0.00000 0.00001 0.00000 0.00001 1.30000 D8 3.02900 -0.00000 -0.00002 -0.00001 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00002 -0.00000 -0.00002 -1.01977 D11 1.05772 -0.00000 -0.00002 -0.00001 -0.00002 1.05770 D12 3.12698 -0.00000 -0.00002 -0.00001 -0.00002 3.12696 D13 1.96674 -0.00000 -0.00004 -0.00001 -0.00005 1.96669 D14 -2.23898 -0.00000 -0.00004 -0.00002 -0.00006 -2.23904 D15 -0.16972 -0.00000 -0.00004 -0.00002 -0.00006 -0.16977 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00002 0.00001 0.00003 -3.01910 D19 0.12973 0.00000 0.00002 0.00001 0.00003 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 -0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13236 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 0.00000 -0.00001 0.00000 -0.00001 -0.92972 D31 1.22383 -0.00000 -0.00001 0.00000 -0.00001 1.22382 D32 -3.00988 0.00000 -0.00001 0.00000 -0.00001 -3.00989 D33 -2.99580 -0.00000 -0.00001 0.00000 -0.00001 -2.99581 D34 -0.84226 -0.00000 -0.00001 0.00000 -0.00001 -0.84227 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00001 1.20721 D36 1.16423 -0.00000 -0.00001 0.00000 -0.00001 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00001 -2.96542 D38 -0.91593 -0.00000 -0.00001 0.00000 -0.00001 -0.91594 D39 1.29037 0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 -0.00001 0.00000 -0.00001 -3.04299 D49 0.09975 -0.00000 -0.00001 -0.00000 -0.00001 0.09974 D50 1.18183 0.00000 -0.00001 0.00000 -0.00001 1.18182 D51 -1.95863 0.00000 -0.00001 -0.00000 -0.00001 -1.95864 D52 -0.93699 -0.00000 -0.00001 0.00000 -0.00001 -0.93700 D53 2.20574 -0.00000 -0.00001 -0.00000 -0.00001 2.20572 D54 1.10590 0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05286 D62 -1.03935 0.00000 -0.00000 -0.00000 -0.00000 -1.03936 D63 1.86189 0.00000 -0.00001 0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 -0.00001 0.00001 -0.00001 -1.28326 D65 -2.25645 0.00000 -0.00001 0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 -0.00001 0.00001 -0.00001 0.88159 D67 -0.17300 -0.00000 -0.00001 0.00000 -0.00000 -0.17301 D68 2.96504 -0.00000 -0.00001 0.00001 -0.00001 2.96503 D69 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13514 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 0.00000 -0.00000 -0.00001 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00000 -0.00000 -0.00001 0.18416 D91 0.19220 -0.00000 -0.00000 -0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00001 -0.00000 -0.00001 -2.94934 D93 3.14106 0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 -0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.771829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549765 2.613159 2 9 0 -3.555809 -0.925781 1.739883 3 9 0 -6.938351 -0.987063 -1.492562 4 8 0 -0.783351 0.307717 -1.220961 5 7 0 -2.204889 2.004743 0.785065 6 7 0 1.569474 -1.036508 0.238548 7 7 0 -1.995504 2.742863 -0.324590 8 7 0 -3.831073 3.466065 0.764888 9 7 0 8.697606 0.778786 -1.731843 10 6 0 -1.506804 -0.179100 -0.116109 11 6 0 -0.867423 -1.537315 0.291550 12 6 0 -1.388675 0.834269 1.047761 13 6 0 -2.976216 -0.397395 -0.489823 14 6 0 -0.783726 -2.490944 -0.902944 15 6 0 0.499034 -1.348831 0.899830 16 6 0 -3.934697 -0.765130 0.452714 17 6 0 -3.419990 -0.236706 -1.803082 18 6 0 2.669534 -0.932281 1.066360 19 6 0 -5.270005 -0.969419 0.152022 20 6 0 -4.751628 -0.432627 -2.158581 21 6 0 -3.307951 2.438359 1.413193 22 6 0 2.416824 -1.173162 2.389461 23 6 0 -5.651476 -0.795725 -1.169783 24 6 0 3.974365 -0.574140 0.479065 25 6 0 -2.994501 3.608083 -0.292225 26 6 0 5.158472 -0.666096 1.222941 27 6 0 4.034981 -0.132626 -0.849040 28 6 0 6.375833 -0.316985 0.660362 29 6 0 5.247865 0.217495 -1.423050 30 6 0 6.421635 0.126961 -0.666857 31 6 0 7.682352 0.487999 -1.256641 32 1 0 -1.519059 -1.968851 1.058449 33 1 0 -0.344503 1.144790 1.133305 34 1 0 -1.720159 0.407366 1.994169 35 1 0 -0.125944 -2.073297 -1.665881 36 1 0 -1.773977 -2.651236 -1.335290 37 1 0 -0.383416 -3.454983 -0.582202 38 1 0 -1.027222 1.242331 -1.341100 39 1 0 -2.694794 0.040891 -2.558924 40 1 0 -5.980316 -1.250632 0.919213 41 1 0 -5.092951 -0.308906 -3.179132 42 1 0 -3.676151 1.985218 2.323169 43 1 0 3.096204 -1.142902 3.228376 44 1 0 -3.115925 4.364878 -1.053822 45 1 0 5.135630 -1.024023 2.246409 46 1 0 3.118270 -0.065546 -1.422784 47 1 0 7.289904 -0.391355 1.238469 48 1 0 5.291617 0.561334 -2.450355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530780 4.239651 6.295574 0.000000 5 N 4.975744 3.365209 6.045175 2.987442 0.000000 6 N 2.561234 5.341797 8.682297 3.077806 4.877879 7 N 5.885700 4.489494 6.301448 2.864042 1.349073 8 N 7.045471 4.507183 5.880613 4.817403 2.186399 9 N 9.345099 12.849304 15.737173 9.506389 11.256207 10 C 3.802519 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114332 6.351535 2.387237 3.818187 12 C 3.569926 2.876332 6.369411 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826756 14 C 3.953126 4.137477 6.363074 2.816671 5.008021 15 C 1.744473 4.162501 7.821068 2.981009 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282512 17 C 6.219882 3.611907 3.610861 2.754474 3.633052 18 C 2.534955 6.261675 9.942964 4.323407 5.697828 19 C 6.537328 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107457 2.352176 4.144209 4.592570 21 C 5.820732 3.389041 5.775529 4.225164 1.341385 22 C 1.715217 6.012945 10.130352 5.046709 5.833816 23 C 7.481095 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643091 11.097080 5.128706 6.702795 25 C 7.009247 5.000046 6.173340 4.079725 2.086802 26 C 4.698244 8.733463 12.402020 6.498171 7.845012 27 C 4.972982 8.059263 11.025343 4.852685 6.795192 28 C 6.073532 10.008672 13.503761 7.428562 8.890150 29 C 6.290370 9.424219 12.245801 6.035275 7.975812 30 C 6.755828 10.317464 13.431756 7.228522 8.947126 31 C 8.189494 11.716408 14.696817 8.467697 10.209144 32 H 2.789256 2.387614 6.069620 3.304503 4.041603 33 H 3.266063 3.868810 7.410722 2.536898 2.078901 34 H 3.218256 2.282883 6.428939 3.350314 2.061191 35 H 4.400736 4.967896 6.900639 2.509853 5.192259 36 H 4.818385 3.950798 5.428164 3.122469 5.134173 37 H 3.891544 4.674721 7.063042 3.837431 5.915724 38 H 5.159526 4.537281 6.319381 0.973350 2.547302 39 H 6.419170 4.489492 4.494617 2.348395 3.908834 40 H 6.954879 2.580167 2.608440 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773606 5.422982 42 H 5.678571 2.971300 5.834056 4.872696 2.128557 43 H 2.451321 6.819973 11.090709 6.078803 6.631669 44 H 7.964972 5.999113 6.591411 4.682883 3.127576 45 H 4.423837 8.706740 12.639710 6.987883 8.074166 46 H 4.905134 7.435442 10.098994 3.924627 6.123456 47 H 6.774301 10.870443 14.500228 8.468467 9.802956 48 H 7.116546 9.901846 12.364748 6.203302 8.291500 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050965 2.253730 0.000000 9 N 7.614984 10.962689 13.054613 0.000000 10 C 3.213164 2.969876 4.411984 10.375843 0.000000 11 C 2.488391 4.469018 5.834474 10.047299 1.555552 12 C 3.592391 2.427822 3.601621 10.462424 1.547728 13 C 4.647826 3.293983 4.151072 11.798479 1.531824 14 C 2.992648 5.403298 6.895936 10.063491 2.546875 15 C 1.296412 4.946098 6.476979 8.869557 2.534520 16 C 5.515017 4.082975 4.243960 12.912437 2.561572 17 C 5.450017 3.618416 4.524817 12.160280 2.551367 18 C 1.380677 6.099509 7.854567 6.862604 4.405374 19 C 6.840356 4.972983 4.703153 14.202089 3.854631 20 C 6.787285 4.587318 4.959223 13.510422 3.842506 21 C 6.102767 2.198893 1.322927 12.521135 3.526185 22 C 2.315838 6.493841 7.949710 7.761666 4.760347 23 C 7.360944 5.157721 5.021919 14.446146 4.320736 24 C 2.460718 6.876606 8.793737 5.387720 5.527523 25 C 6.533285 1.321987 1.355548 12.115394 4.072716 26 C 3.739939 8.074356 9.904367 4.831552 6.815874 27 C 2.842283 6.701510 8.799440 4.832192 5.590236 28 C 4.878188 8.967278 10.885923 3.509130 7.921988 29 C 4.226581 7.749225 9.887739 3.508719 6.891367 30 C 5.071181 8.820902 10.877386 2.595980 7.953437 31 C 6.475105 9.980683 12.062935 1.158064 9.283665 32 H 3.328744 4.933564 5.913535 10.941456 2.140781 33 H 3.036768 2.721231 4.204785 9.492247 2.159783 34 H 3.998583 3.302576 3.914425 11.070273 2.200621 35 H 2.752495 5.337576 7.093740 9.273282 2.810080 36 H 4.032738 5.492440 6.787029 11.026166 2.769339 37 H 3.215032 6.409250 7.848687 10.085208 3.494375 38 H 3.798845 2.054862 4.152319 9.743707 1.936768 39 H 5.212545 3.575179 4.906187 11.446193 2.725264 40 H 7.583436 5.777005 5.185585 15.052841 4.715123 41 H 7.523155 5.201528 5.603395 13.908888 4.717988 42 H 6.402582 3.226334 2.155260 13.077020 3.916684 43 H 3.358764 7.324495 8.677471 7.724789 5.770804 44 H 7.266234 2.101917 2.151048 12.364436 4.910836 45 H 4.092569 8.464781 10.136939 5.635981 7.100515 46 H 2.470133 5.936655 8.096391 5.651319 4.807453 47 H 5.842891 9.923974 11.780496 3.489070 8.902921 48 H 4.861856 7.898105 10.099441 3.487736 7.226028 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521303 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494284 17 C 3.548896 3.660674 1.395495 3.583535 4.888896 18 C 3.671031 4.426071 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853318 5.829664 20 C 4.723402 4.816130 2.436818 4.643010 6.145141 21 C 4.797942 2.527898 3.431183 6.002852 5.394394 22 C 3.914093 4.506857 6.162546 4.777029 2.434704 23 C 5.056937 5.074037 2.788912 5.161391 6.512910 24 C 4.940221 5.573977 7.020011 5.312581 3.585403 25 C 5.598248 3.473944 4.010391 6.516029 6.180355 26 C 6.159378 6.719145 8.317386 6.569564 4.720264 27 C 5.225674 5.826558 7.025384 5.365119 4.128029 28 C 7.354589 7.858946 9.422855 7.643906 5.971500 29 C 6.589079 7.108374 8.299669 6.632212 5.513669 30 C 7.537820 8.027524 9.414133 7.669836 6.301561 31 C 8.921741 9.365559 10.722733 8.981853 7.721682 32 H 1.094982 2.806171 2.643847 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721738 1.089870 2.897505 4.203614 3.034242 35 H 2.160695 4.172802 3.509388 1.090494 2.738306 36 H 2.170084 4.239827 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722317 38 H 3.227618 2.450269 2.685508 3.766778 3.750380 39 H 3.735669 3.917087 2.133652 3.578357 4.908650 40 H 5.159247 5.044454 3.426079 5.644748 6.480123 41 H 5.604436 5.735428 3.423563 5.339639 6.999262 42 H 4.942132 2.860751 3.752290 6.229764 5.529371 43 H 4.948824 5.364553 7.159264 5.825709 3.494256 44 H 6.457683 4.457044 4.797589 7.243218 7.037837 45 H 6.334160 6.888871 8.583802 6.863603 4.839090 46 H 4.581571 5.217835 6.174406 4.623673 3.728506 47 H 8.291675 8.766769 10.410583 8.612631 6.866393 48 H 7.060888 7.545700 8.551017 6.972852 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402598 4.184848 6.871087 4.129547 4.804616 22 C 6.652766 7.247259 1.368387 8.008433 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745873 1.475047 9.258595 9.117026 25 C 4.534743 4.152847 7.385253 5.131160 4.785198 26 C 9.126269 9.106657 2.508024 10.487708 10.473743 27 C 8.100024 7.516490 2.484482 9.396016 8.888723 28 C 10.322353 10.101146 3.778898 11.675171 11.479556 29 C 9.423560 8.688063 3.763899 10.701178 10.047563 30 C 10.454801 9.913670 4.266649 11.771452 11.286284 31 C 11.808813 11.139380 5.704548 13.109995 12.500597 32 H 2.766074 3.847366 4.314957 3.986236 4.812356 33 H 4.123165 4.470964 3.661028 5.449162 5.722544 34 H 2.941939 4.209913 4.682402 4.229711 5.209676 35 H 4.550422 3.773940 4.072071 5.566389 4.932697 36 H 3.379803 2.959416 5.335496 4.154855 3.803478 37 H 4.573615 4.590058 4.289789 5.531353 5.540838 38 H 3.962459 2.850670 4.918415 5.012231 4.164729 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336145 4.693455 7.096414 3.998016 5.204682 43 H 7.568393 8.282363 2.213758 8.915577 9.545275 44 H 5.408975 4.672090 8.125675 5.877826 5.187685 45 H 9.249604 9.498256 2.735426 10.614456 10.840274 46 H 7.331524 6.551546 2.673655 8.582550 7.912739 47 H 11.258276 11.134485 4.655109 12.620057 12.511600 48 H 9.762795 8.771996 4.633949 10.984691 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838803 0.000000 23 C 4.756382 8.826559 0.000000 24 C 7.935986 2.536607 9.768553 0.000000 25 C 2.091640 7.702869 5.217581 8.164005 0.000000 26 C 9.019654 3.022337 11.072349 1.401398 9.329272 27 C 8.102241 3.766834 9.714424 1.400883 7.982266 28 C 10.096254 4.404154 12.175171 2.421992 10.203761 29 C 9.283237 4.948127 10.949264 2.422092 8.983955 30 C 10.214402 5.202875 12.118758 2.791740 10.046003 31 C 11.476876 6.616593 13.395763 4.229655 11.165134 32 H 4.769641 4.230353 4.839227 5.697246 5.924817 33 H 3.245563 3.817821 6.101948 4.694185 3.888759 34 H 2.642640 4.446229 5.187801 5.973818 4.134748 35 H 6.321464 4.870495 5.692961 4.864238 6.511039 36 H 5.984247 5.798386 4.301781 6.375708 6.461946 37 H 6.875026 4.677481 5.930376 5.330647 7.535832 38 H 3.770721 5.622557 5.056357 5.623917 3.250709 39 H 4.679907 7.217277 3.372181 7.354273 4.237051 40 H 4.581944 8.525233 2.163095 9.987345 5.830077 41 H 5.641201 9.388978 2.141594 9.781052 5.299107 42 H 1.081186 6.863243 4.882240 8.275350 3.152559 43 H 7.558672 1.079931 9.797257 2.941661 8.489004 44 H 3.136003 8.552041 5.751024 8.775868 1.080514 45 H 9.163863 2.726648 11.317426 2.162044 9.695364 46 H 7.457119 4.031384 8.803727 2.146765 7.220781 47 H 10.970521 5.067831 13.169757 3.406303 11.140355 48 H 9.612637 5.890393 11.101025 3.406751 9.088451 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531879 8.391885 33 H 5.793969 4.974069 6.893720 6.218473 7.075110 34 H 7.004476 6.441822 8.237039 7.763169 8.570210 35 H 6.184704 4.663339 7.125247 5.846753 6.979254 36 H 7.651416 6.350104 8.709233 7.585749 8.679472 37 H 6.461343 5.534572 7.555027 6.775356 7.690657 38 H 6.962702 5.268637 7.825761 6.358752 7.562019 39 H 8.745063 6.945768 9.631623 8.025412 9.311102 40 H 11.158250 10.231463 12.394076 11.563462 12.578624 41 H 11.162326 9.422290 12.094412 10.502067 11.793524 42 H 9.289270 8.602891 10.445451 9.838550 10.693861 43 H 2.915831 4.304333 4.246504 5.302461 5.276730 44 H 9.947864 8.450145 10.721555 9.342917 10.443886 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400811 3.328655 0.000000 34 H 9.948944 2.561722 1.782501 0.000000 35 H 8.227832 3.061642 4.270749 4.700125 0.000000 36 H 9.964093 2.502122 4.748386 4.521420 1.777446 37 H 9.003255 2.487972 4.909418 4.831388 1.774742 38 H 8.742587 4.038741 2.568716 3.507328 3.451257 39 H 10.468095 4.301954 4.513869 4.670639 3.444751 40 H 13.943662 4.520846 6.127502 4.696108 6.452376 41 H 12.943702 5.786641 6.577090 6.217059 5.483991 42 H 12.003012 4.678379 3.636203 2.534514 6.707312 43 H 6.618759 5.166375 4.632636 5.208066 5.933096 44 H 11.474934 6.864969 4.778417 5.186551 7.124935 45 H 4.587305 6.825601 5.997883 7.008162 6.640117 46 H 4.600529 5.593201 4.470940 5.942189 3.822968 47 H 2.674482 8.950906 7.788130 9.076908 8.139962 48 H 2.673190 8.068385 6.704393 8.303162 6.075085 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964536 4.801581 0.000000 39 H 3.097215 4.633685 2.389006 0.000000 40 H 4.973707 6.199895 5.988074 4.955817 0.000000 41 H 4.461150 6.230696 4.723860 2.501634 4.297755 42 H 6.204780 6.991357 4.582093 5.345868 4.213194 43 H 6.842571 5.654554 6.600916 8.272235 9.366273 44 H 7.148840 8.296943 3.767692 4.597776 6.605419 45 H 7.951040 6.661116 7.482467 9.248827 11.197190 46 H 5.534214 4.945368 4.347680 5.924007 9.469617 47 H 9.689439 8.460526 8.859892 10.691175 13.301843 48 H 7.841339 7.199083 6.451506 8.004087 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127451 0.000000 43 H 10.431394 7.514607 0.000000 44 H 5.501803 4.169017 9.341489 0.000000 45 H 11.600506 9.311761 2.266638 10.393263 0.000000 46 H 8.400484 8.025083 4.774356 7.657021 4.295509 47 H 13.147513 11.272933 4.702305 11.668660 2.461120 48 H 10.446420 10.258403 6.322361 9.332953 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911354883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2631 2174. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000799 -0.000003151 -0.000001999 2 9 0.000000540 -0.000002437 -0.000000132 3 9 -0.000000336 0.000001269 0.000000707 4 8 -0.000000329 0.000001447 0.000000657 5 7 -0.000000133 -0.000001264 0.000003034 6 7 0.000000039 -0.000000110 -0.000001553 7 7 -0.000000322 0.000000185 0.000003992 8 7 -0.000000069 -0.000001223 0.000005356 9 7 -0.000000514 0.000002729 -0.000001217 10 6 -0.000000005 0.000000021 0.000000233 11 6 0.000000192 -0.000000484 -0.000001534 12 6 0.000000314 -0.000001336 0.000001547 13 6 -0.000000094 0.000000361 0.000000430 14 6 -0.000000036 0.000001015 -0.000002729 15 6 0.000000388 -0.000001131 -0.000001692 16 6 0.000000204 -0.000000830 0.000000213 17 6 -0.000000439 0.000001876 0.000000708 18 6 0.000000320 -0.000001154 -0.000001758 19 6 0.000000105 -0.000000614 0.000000316 20 6 -0.000000517 0.000002264 0.000000813 21 6 0.000000317 -0.000001934 0.000004026 22 6 0.000000695 -0.000002751 -0.000001897 23 6 -0.000000250 0.000000990 0.000000614 24 6 0.000000228 -0.000000306 -0.000001609 25 6 -0.000000354 0.000000147 0.000005288 26 6 0.000000424 -0.000001124 -0.000002043 27 6 -0.000000208 0.000001349 -0.000001156 28 6 0.000000169 -0.000000363 -0.000001929 29 6 -0.000000366 0.000002117 -0.000001012 30 6 -0.000000219 0.000001260 -0.000001440 31 6 -0.000000365 0.000002119 -0.000001315 32 1 0.000000399 -0.000001416 -0.000001921 33 1 0.000000209 -0.000001436 0.000001664 34 1 0.000000449 -0.000002611 0.000001036 35 1 -0.000000283 0.000001995 -0.000002383 36 1 -0.000000157 0.000001489 -0.000002674 37 1 0.000000094 0.000000656 -0.000004008 38 1 -0.000000478 0.000001513 0.000001864 39 1 -0.000000675 0.000002911 0.000000868 40 1 0.000000329 -0.000001595 0.000000141 41 1 -0.000000815 0.000003477 0.000001060 42 1 0.000000460 -0.000003141 0.000003457 43 1 0.000000943 -0.000003746 -0.000002101 44 1 -0.000000597 0.000001040 0.000006241 45 1 0.000000660 -0.000002389 -0.000002496 46 1 -0.000000374 0.000001947 -0.000000792 47 1 0.000000345 -0.000000993 -0.000002284 48 1 -0.000000687 0.000003361 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000021 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.05D-11 DEPred=-3.77D-11 R= 2.77D-01 Trust test= 2.77D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-9.91973635D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 -0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02897 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00002 0.00002 1.96671 D14 -2.23904 0.00000 0.00000 0.00003 0.00003 -2.23901 D15 -0.16977 0.00000 0.00000 0.00002 0.00002 -0.16975 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92972 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22382 D32 -3.00989 0.00000 0.00000 0.00000 0.00000 -3.00989 D33 -2.99581 -0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 -0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 0.00000 0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02634 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 -0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03936 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86188 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96503 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18417 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.057818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758480 -1.549766 2.613158 2 9 0 -3.555810 -0.925780 1.739882 3 9 0 -6.938351 -0.987074 -1.492563 4 8 0 -0.783353 0.307716 -1.220966 5 7 0 -2.204891 2.004743 0.785061 6 7 0 1.569473 -1.036504 0.238548 7 7 0 -1.995512 2.742859 -0.324598 8 7 0 -3.831059 3.466082 0.764903 9 7 0 8.697607 0.778783 -1.731841 10 6 0 -1.506806 -0.179100 -0.116112 11 6 0 -0.867424 -1.537315 0.291547 12 6 0 -1.388676 0.834269 1.047757 13 6 0 -2.976217 -0.397397 -0.489825 14 6 0 -0.783725 -2.490944 -0.902946 15 6 0 0.499033 -1.348830 0.899829 16 6 0 -3.934697 -0.765131 0.452713 17 6 0 -3.419991 -0.236713 -1.803085 18 6 0 2.669533 -0.932279 1.066360 19 6 0 -5.270006 -0.969422 0.152021 20 6 0 -4.751629 -0.432637 -2.158583 21 6 0 -3.307938 2.438373 1.413204 22 6 0 2.416823 -1.173163 2.389461 23 6 0 -5.651477 -0.795733 -1.169784 24 6 0 3.974364 -0.574138 0.479066 25 6 0 -2.994500 3.608089 -0.292222 26 6 0 5.158472 -0.666099 1.222941 27 6 0 4.034981 -0.132620 -0.849038 28 6 0 6.375833 -0.316989 0.660363 29 6 0 5.247865 0.217501 -1.423047 30 6 0 6.421635 0.126961 -0.666855 31 6 0 7.682353 0.487998 -1.256639 32 1 0 -1.519060 -1.968851 1.058446 33 1 0 -0.344504 1.144790 1.133303 34 1 0 -1.720162 0.407366 1.994165 35 1 0 -0.125941 -2.073299 -1.665881 36 1 0 -1.773975 -2.651236 -1.335293 37 1 0 -0.383417 -3.454984 -0.582202 38 1 0 -1.027229 1.242329 -1.341107 39 1 0 -2.694796 0.040883 -2.558927 40 1 0 -5.980316 -1.250635 0.919213 41 1 0 -5.092953 -0.308920 -3.179135 42 1 0 -3.676131 1.985239 2.323187 43 1 0 3.096202 -1.142904 3.228376 44 1 0 -3.115927 4.364883 -1.053820 45 1 0 5.135629 -1.024030 2.246407 46 1 0 3.118269 -0.065536 -1.422781 47 1 0 7.289904 -0.391363 1.238468 48 1 0 5.291617 0.561343 -2.450351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530783 4.239652 6.295574 0.000000 5 N 4.975746 3.365209 6.045179 2.987443 0.000000 6 N 2.561234 5.341796 8.682296 3.077807 4.877877 7 N 5.885704 4.489489 6.301444 2.864040 1.349073 8 N 7.045470 4.507194 5.880648 4.817412 2.186399 9 N 9.345099 12.849303 15.737175 9.506392 11.256208 10 C 3.802520 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351533 2.387238 3.818187 12 C 3.569928 2.876331 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826757 14 C 3.953125 4.137479 6.363073 2.816671 5.008022 15 C 1.744473 4.162500 7.821067 2.981011 4.309388 16 C 5.225810 1.351358 3.585428 3.726013 3.282512 17 C 6.219882 3.611907 3.610861 2.754474 3.633056 18 C 2.534955 6.261674 9.942964 4.323409 5.697827 19 C 6.537326 2.337022 2.342722 4.862739 4.317561 20 C 7.374198 4.107457 2.352176 4.144209 4.592574 21 C 5.820731 3.389054 5.775558 4.225172 1.341384 22 C 1.715217 6.012943 10.130351 5.046713 5.833817 23 C 7.481094 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643090 11.097080 5.128708 6.702794 25 C 7.009249 5.000049 6.173354 4.079730 2.086802 26 C 4.698244 8.733462 12.402020 6.498175 7.845014 27 C 4.972982 8.059262 11.025345 4.852686 6.795189 28 C 6.073532 10.008671 13.503762 7.428566 8.890152 29 C 6.290370 9.424218 12.245803 6.035277 7.975810 30 C 6.755829 10.317463 13.431757 7.228525 8.947127 31 C 8.189494 11.716407 14.696819 8.467700 10.209145 32 H 2.789256 2.387614 6.069617 3.304503 4.041603 33 H 3.266065 3.868808 7.410724 2.536900 2.078901 34 H 3.218258 2.282880 6.428937 3.350314 2.061191 35 H 4.400734 4.967899 6.900642 2.509855 5.192261 36 H 4.818384 3.950802 5.428163 3.122467 5.134173 37 H 3.891542 4.674721 7.063038 3.837431 5.915724 38 H 5.159532 4.537280 6.319378 0.973350 2.547304 39 H 6.419170 4.489492 4.494618 2.348394 3.908838 40 H 6.954876 2.580167 2.608440 5.832431 4.986915 41 H 8.326441 5.190380 2.590350 4.773606 5.422987 42 H 5.678567 2.971322 5.834096 4.872706 2.128557 43 H 2.451321 6.819972 11.090708 6.078807 6.631671 44 H 7.964975 5.999114 6.591423 4.682888 3.127575 45 H 4.423837 8.706740 12.639709 6.987887 8.074170 46 H 4.905134 7.435441 10.098995 3.924627 6.123451 47 H 6.774302 10.870442 14.500229 8.468471 9.802960 48 H 7.116546 9.901845 12.364751 6.203303 8.291497 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050963 2.253730 0.000000 9 N 7.614984 10.962697 13.054607 0.000000 10 C 3.213163 2.969873 4.411995 10.375845 0.000000 11 C 2.488391 4.469016 5.834482 10.047299 1.555552 12 C 3.592389 2.427822 3.601622 10.462425 1.547728 13 C 4.647826 3.293978 4.151093 11.798481 1.531824 14 C 2.992648 5.403296 6.895950 10.063489 2.546876 15 C 1.296412 4.946099 6.476981 8.869557 2.534520 16 C 5.515016 4.082970 4.243980 12.912438 2.561572 17 C 5.450017 3.618413 4.524846 12.160283 2.551367 18 C 1.380677 6.099512 7.854562 6.862604 4.405374 19 C 6.840355 4.972978 4.703179 14.202090 3.854631 20 C 6.787284 4.587315 4.959257 13.510425 3.842506 21 C 6.102764 2.198893 1.322927 12.521128 3.526195 22 C 2.315838 6.493846 7.949705 7.761667 4.760348 23 C 7.360943 5.157717 5.021952 14.446148 4.320736 24 C 2.460718 6.876610 8.793731 5.387720 5.527524 25 C 6.533285 1.321987 1.355548 12.115397 4.072721 26 C 3.739938 8.074364 9.904362 4.831552 6.815875 27 C 2.842283 6.701511 8.799434 4.832192 5.590236 28 C 4.878188 8.967287 10.885917 3.509130 7.921989 29 C 4.226581 7.749228 9.887733 3.508719 6.891368 30 C 5.071181 8.820909 10.877380 2.595980 7.953438 31 C 6.475105 9.980690 12.062929 1.158064 9.283666 32 H 3.328744 4.933561 5.913544 10.941456 2.140781 33 H 3.036764 2.721236 4.204781 9.492248 2.159784 34 H 3.998581 3.302576 3.914424 11.070274 2.200621 35 H 2.752494 5.337575 7.093754 9.273279 2.810082 36 H 4.032738 5.492434 6.787046 11.026164 2.769339 37 H 3.215036 6.409248 7.848699 10.085209 3.494375 38 H 3.798849 2.054861 4.152327 9.743715 1.936768 39 H 5.212545 3.575178 4.906213 11.446196 2.725263 40 H 7.583434 5.777000 5.185610 15.052842 4.715123 41 H 7.523154 5.201525 5.603432 13.908892 4.717988 42 H 6.402578 3.226334 2.155260 13.077009 3.916696 43 H 3.358764 7.324502 8.677465 7.724789 5.770806 44 H 7.266234 2.101917 2.151048 12.364441 4.910840 45 H 4.092569 8.464791 10.136935 5.635981 7.100517 46 H 2.470134 5.936652 8.096385 5.651318 4.807452 47 H 5.842891 9.923985 11.780491 3.489070 8.902923 48 H 4.861856 7.898106 10.099434 3.487736 7.226028 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839905 4.494283 17 C 3.548894 3.660675 1.395495 3.583533 4.888895 18 C 3.671031 4.426070 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853319 5.829663 20 C 4.723400 4.816131 2.436818 4.643008 6.145140 21 C 4.797950 2.527898 3.431203 6.002864 5.394394 22 C 3.914093 4.506859 6.162546 4.777028 2.434704 23 C 5.056935 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573977 7.020012 5.312581 3.585404 25 C 5.598252 3.473945 4.010400 6.516036 6.180357 26 C 6.159377 6.719147 8.317387 6.569562 4.720264 27 C 5.225674 5.826556 7.025385 5.365121 4.128030 28 C 7.354589 7.858948 9.422857 7.643904 5.971500 29 C 6.589079 7.108372 8.299670 6.632213 5.513669 30 C 7.537820 8.027524 9.414134 7.669836 6.301562 31 C 8.921741 9.365560 10.722735 8.981852 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642764 34 H 2.721737 1.089870 2.897503 4.203613 3.034241 35 H 2.160695 4.172803 3.509391 1.090494 2.738305 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685505 3.766777 3.750383 39 H 3.735667 3.917088 2.133652 3.578354 4.908649 40 H 5.159246 5.044453 3.426079 5.644749 6.480122 41 H 5.604434 5.735430 3.423563 5.339636 6.999261 42 H 4.942143 2.860752 3.752315 6.229780 5.529372 43 H 4.948824 5.364555 7.159265 5.825707 3.494257 44 H 6.457686 4.457045 4.797595 7.243224 7.037839 45 H 6.334160 6.888875 8.583803 6.863600 4.839090 46 H 4.581572 5.217831 6.174407 4.623677 3.728506 47 H 8.291674 8.766772 10.410585 8.612629 6.866393 48 H 7.060889 7.545698 8.551019 6.972854 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402618 4.184872 6.871081 4.129572 4.804644 22 C 6.652766 7.247260 1.368387 8.008432 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745874 1.475047 9.258595 9.117027 25 C 4.534750 4.152861 7.385253 5.131169 4.785214 26 C 9.126269 9.106659 2.508024 10.487708 10.473744 27 C 8.100024 7.516492 2.484482 9.396017 8.888725 28 C 10.322353 10.101148 3.778898 11.675172 11.479558 29 C 9.423560 8.688065 3.763899 10.701179 10.047566 30 C 10.454802 9.913672 4.266649 11.771452 11.286286 31 C 11.808813 11.139383 5.704548 13.109996 12.500599 32 H 2.766073 3.847362 4.314957 3.986234 4.812352 33 H 4.123164 4.470966 3.661026 5.449162 5.722546 34 H 2.941937 4.209912 4.682402 4.229708 5.209675 35 H 4.550425 3.773942 4.072069 5.566392 4.932699 36 H 3.379805 2.959412 5.335496 4.154857 3.803474 37 H 4.573615 4.590055 4.289790 5.531352 5.540834 38 H 3.962456 2.850667 4.918421 5.012228 4.164725 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336175 4.693484 7.096405 3.998052 5.204717 43 H 7.568393 8.282364 2.213758 8.915576 9.545275 44 H 5.408980 4.672102 8.125677 5.877833 5.187699 45 H 9.249604 9.498257 2.735426 10.614455 10.840275 46 H 7.331524 6.551548 2.673655 8.582550 7.912741 47 H 11.258276 11.134488 4.655109 12.620057 12.511602 48 H 9.762796 8.771999 4.633949 10.984692 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838798 0.000000 23 C 4.756411 8.826558 0.000000 24 C 7.935979 2.536607 9.768553 0.000000 25 C 2.091640 7.702870 5.217594 8.164005 0.000000 26 C 9.019648 3.022337 11.072349 1.401398 9.329274 27 C 8.102234 3.766834 9.714425 1.400883 7.982264 28 C 10.096247 4.404154 12.175172 2.421992 10.203764 29 C 9.283230 4.948127 10.949266 2.422092 8.983954 30 C 10.214395 5.202875 12.118760 2.791740 10.046005 31 C 11.476869 6.616593 13.395765 4.229655 11.165136 32 H 4.769650 4.230354 4.839224 5.697246 5.924820 33 H 3.245557 3.817822 6.101950 4.694184 3.888759 34 H 2.642639 4.446231 5.187799 5.973818 4.134747 35 H 6.321476 4.870492 5.692963 4.864235 6.511047 36 H 5.984263 5.798386 4.301779 6.375707 6.461952 37 H 6.875036 4.677481 5.930373 5.330649 7.535837 38 H 3.770728 5.622565 5.056354 5.623924 3.250713 39 H 4.679928 7.217278 3.372181 7.354275 4.237067 40 H 4.581966 8.525232 2.163095 9.987344 5.830084 41 H 5.641230 9.388978 2.141594 9.781054 5.299125 42 H 1.081186 6.863233 4.882278 8.275340 3.152559 43 H 7.558665 1.079931 9.797256 2.941661 8.489005 44 H 3.136003 8.552043 5.751036 8.775870 1.080514 45 H 9.163858 2.726648 11.317426 2.162043 9.695368 46 H 7.457111 4.031384 8.803728 2.146765 7.220778 47 H 10.970515 5.067831 13.169758 3.406303 11.140359 48 H 9.612629 5.890393 11.101027 3.406751 9.088449 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805413 6.152853 8.075670 7.531880 8.391885 33 H 5.793971 4.974066 6.893722 6.218471 7.075110 34 H 7.004478 6.441820 8.237041 7.763168 8.570210 35 H 6.184700 4.663339 7.125243 5.846753 6.979251 36 H 7.651414 6.350105 8.709231 7.585748 8.679471 37 H 6.461342 5.534577 7.555027 6.775359 7.690658 38 H 6.962710 5.268641 7.825770 6.358757 7.562026 39 H 8.745065 6.945770 9.631625 8.025415 9.311105 40 H 11.158249 10.231463 12.394076 11.563462 12.578624 41 H 11.162327 9.422293 12.094414 10.502070 11.793527 42 H 9.289259 8.602881 10.445439 9.838539 10.693850 43 H 2.915831 4.304333 4.246505 5.302461 5.276730 44 H 9.947868 8.450144 10.721560 9.342918 10.443889 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400811 3.328654 0.000000 34 H 9.948945 2.561722 1.782501 0.000000 35 H 8.227829 3.061641 4.270748 4.700125 0.000000 36 H 9.964091 2.502123 4.748385 4.521419 1.777446 37 H 9.003256 2.487971 4.909418 4.831386 1.774742 38 H 8.742595 4.038741 2.568722 3.507329 3.451258 39 H 10.468099 4.301950 4.513872 4.670639 3.444751 40 H 13.943662 4.520844 6.127501 4.696106 6.452379 41 H 12.943705 5.786637 6.577093 6.217058 5.483993 42 H 12.003001 4.678392 3.636195 2.534512 6.707327 43 H 6.618759 5.166375 4.632638 5.208069 5.933093 44 H 11.474938 6.864971 4.778419 5.186551 7.124943 45 H 4.587305 6.825600 5.997886 7.008165 6.640111 46 H 4.600529 5.593202 4.470934 5.942185 3.822971 47 H 2.674482 8.950906 7.788133 9.076912 8.139957 48 H 2.673190 8.068386 6.704390 8.303160 6.075085 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801581 0.000000 39 H 3.097208 4.633682 2.389004 0.000000 40 H 4.973710 6.199894 5.988071 4.955817 0.000000 41 H 4.461144 6.230691 4.723857 2.501634 4.297755 42 H 6.204802 6.991371 4.582100 5.345893 4.213229 43 H 6.842570 5.654553 6.600924 8.272237 9.366271 44 H 7.148844 8.296948 3.767696 4.597790 6.605424 45 H 7.951037 6.661113 7.482477 9.248829 11.197188 46 H 5.534216 4.945375 4.347681 5.924009 9.469617 47 H 9.689436 8.460524 8.859902 10.691178 13.301842 48 H 7.841339 7.199088 6.451509 8.004090 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127486 0.000000 43 H 10.431394 7.514595 0.000000 44 H 5.501820 4.169017 9.341491 0.000000 45 H 11.600507 9.311750 2.266639 10.393269 0.000000 46 H 8.400487 8.025074 4.774356 7.657019 4.295509 47 H 13.147515 11.272922 4.702306 11.668666 2.461120 48 H 10.446424 10.258393 6.322360 9.332952 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5904259318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 6.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1623 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000848 -0.000003178 -0.000002004 2 9 0.000000526 -0.000002409 -0.000000091 3 9 -0.000000350 0.000001282 0.000000706 4 8 -0.000000358 0.000001424 0.000000724 5 7 0.000000094 -0.000001101 0.000003143 6 7 0.000000082 -0.000000282 -0.000001587 7 7 -0.000000273 0.000000286 0.000004266 8 7 -0.000000254 -0.000001272 0.000005364 9 7 -0.000000612 0.000002729 -0.000001175 10 6 -0.000000161 0.000000031 0.000000275 11 6 0.000000230 -0.000000387 -0.000001566 12 6 0.000000198 -0.000001374 0.000001509 13 6 -0.000000124 0.000000318 0.000000385 14 6 -0.000000030 0.000001058 -0.000002700 15 6 0.000000363 -0.000001068 -0.000001662 16 6 0.000000215 -0.000000850 0.000000073 17 6 -0.000000360 0.000001917 0.000000850 18 6 0.000000378 -0.000001101 -0.000001718 19 6 0.000000165 -0.000000610 0.000000364 20 6 -0.000000540 0.000002262 0.000000771 21 6 0.000000323 -0.000002108 0.000003853 22 6 0.000000659 -0.000002767 -0.000001961 23 6 -0.000000266 0.000000977 0.000000635 24 6 0.000000190 -0.000000299 -0.000001643 25 6 -0.000000252 0.000000087 0.000005095 26 6 0.000000351 -0.000001121 -0.000002070 27 6 -0.000000205 0.000001307 -0.000001107 28 6 0.000000167 -0.000000378 -0.000001921 29 6 -0.000000458 0.000002115 -0.000001053 30 6 -0.000000280 0.000001250 -0.000001357 31 6 -0.000000128 0.000002140 -0.000001412 32 1 0.000000429 -0.000001436 -0.000001890 33 1 0.000000180 -0.000001440 0.000001585 34 1 0.000000519 -0.000002577 0.000001024 35 1 -0.000000286 0.000001986 -0.000002398 36 1 -0.000000150 0.000001474 -0.000002674 37 1 0.000000103 0.000000642 -0.000004023 38 1 -0.000000423 0.000001513 0.000001887 39 1 -0.000000711 0.000002908 0.000000840 40 1 0.000000315 -0.000001599 0.000000132 41 1 -0.000000818 0.000003488 0.000001041 42 1 0.000000433 -0.000003148 0.000003466 43 1 0.000000920 -0.000003728 -0.000002086 44 1 -0.000000640 0.000001065 0.000006250 45 1 0.000000669 -0.000002370 -0.000002472 46 1 -0.000000369 0.000001949 -0.000000798 47 1 0.000000369 -0.000000976 -0.000002266 48 1 -0.000000676 0.000003368 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000053 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 3.27D-11 DEPred=-5.06D-12 R=-6.47D+00 Trust test=-6.47D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-5.16918889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02899 -0.00000 0.00000 -0.00002 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00002 -0.00002 -1.01978 D11 1.05771 -0.00000 0.00000 -0.00002 -0.00002 1.05769 D12 3.12697 -0.00000 0.00000 -0.00002 -0.00002 3.12695 D13 1.96671 -0.00000 0.00000 -0.00004 -0.00004 1.96666 D14 -2.23901 -0.00000 0.00000 -0.00005 -0.00005 -2.23906 D15 -0.16975 -0.00000 0.00000 -0.00004 -0.00004 -0.16979 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00002 0.00002 -3.01909 D19 0.12975 0.00000 0.00000 0.00002 0.00002 0.12977 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00989 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00001 -0.00001 -2.99582 D34 -0.84227 -0.00000 0.00000 -0.00001 -0.00001 -0.84228 D35 1.20721 -0.00000 0.00000 -0.00001 -0.00001 1.20720 D36 1.16423 0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00001 -0.00001 -2.96543 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00001 -0.00001 -1.28327 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00001 -0.00001 0.88158 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96504 -0.00000 0.00000 -0.00001 -0.00001 2.96503 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.950049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758489 -1.549756 2.613165 2 9 0 -3.555813 -0.925793 1.739879 3 9 0 -6.938343 -0.987064 -1.492578 4 8 0 -0.783346 0.307729 -1.220947 5 7 0 -2.204901 2.004744 0.785075 6 7 0 1.569477 -1.036502 0.238552 7 7 0 -1.995503 2.742874 -0.324572 8 7 0 -3.831102 3.466047 0.764875 9 7 0 8.697609 0.778763 -1.731861 10 6 0 -1.506804 -0.179093 -0.116099 11 6 0 -0.867420 -1.537308 0.291558 12 6 0 -1.388684 0.834273 1.047773 13 6 0 -2.976213 -0.397392 -0.489821 14 6 0 -0.783723 -2.490936 -0.902936 15 6 0 0.499037 -1.348823 0.899836 16 6 0 -3.934696 -0.765135 0.452710 17 6 0 -3.419982 -0.236696 -1.803080 18 6 0 2.669539 -0.932276 1.066362 19 6 0 -5.270003 -0.969426 0.152012 20 6 0 -4.751619 -0.432618 -2.158585 21 6 0 -3.307980 2.438344 1.413184 22 6 0 2.416831 -1.173155 2.389464 23 6 0 -5.651469 -0.795724 -1.169793 24 6 0 3.974369 -0.574140 0.479064 25 6 0 -2.994511 3.608082 -0.292222 26 6 0 5.158478 -0.666093 1.222938 27 6 0 4.034984 -0.132635 -0.849045 28 6 0 6.375838 -0.316988 0.660355 29 6 0 5.247868 0.217481 -1.423059 30 6 0 6.421639 0.126949 -0.666867 31 6 0 7.682356 0.487982 -1.256656 32 1 0 -1.519055 -1.968845 1.058457 33 1 0 -0.344514 1.144797 1.133326 34 1 0 -1.720173 0.407367 1.994178 35 1 0 -0.125942 -2.073289 -1.665873 36 1 0 -1.773974 -2.651229 -1.335281 37 1 0 -0.383413 -3.454976 -0.582194 38 1 0 -1.027218 1.242343 -1.341084 39 1 0 -2.694786 0.040909 -2.558918 40 1 0 -5.980316 -1.250647 0.919199 41 1 0 -5.092939 -0.308891 -3.179137 42 1 0 -3.676192 1.985193 2.323150 43 1 0 3.096212 -1.142896 3.228378 44 1 0 -3.115930 4.364879 -1.053816 45 1 0 5.135636 -1.024012 2.246408 46 1 0 3.118272 -0.065557 -1.422788 47 1 0 7.289909 -0.391355 1.238461 48 1 0 5.291619 0.561313 -2.450366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445802 0.000000 3 F 8.741565 4.679107 0.000000 4 O 4.530775 4.239651 6.295574 0.000000 5 N 4.975748 3.365214 6.045171 2.987441 0.000000 6 N 2.561234 5.341800 8.682295 3.077803 4.877888 7 N 5.885698 4.489504 6.301455 2.864043 1.349073 8 N 7.045481 4.507180 5.880581 4.817393 2.186399 9 N 9.345100 12.849313 15.737166 9.506389 11.256230 10 C 3.802519 2.863678 5.661194 1.407507 2.463453 11 C 2.834360 3.114328 6.351536 2.387237 3.818187 12 C 3.569929 2.876333 6.369409 2.406403 1.450939 13 C 4.990437 2.363621 4.129372 2.416692 2.826754 14 C 3.953126 4.137466 6.363069 2.816674 5.008020 15 C 1.744473 4.162503 7.821070 2.981006 4.309393 16 C 5.225818 1.351358 3.585428 3.726012 3.282513 17 C 6.219885 3.611906 3.610862 2.754474 3.633046 18 C 2.534955 6.261682 9.942965 4.323403 5.697839 19 C 6.537336 2.337022 2.342722 4.862739 4.317558 20 C 7.374204 4.107456 2.352177 4.144209 4.592564 21 C 5.820744 3.389036 5.775500 4.225156 1.341385 22 C 1.715217 6.012954 10.130358 5.046704 5.833825 23 C 7.481103 3.588159 1.340464 4.991878 4.852110 24 C 3.980968 7.643099 11.097079 5.128702 6.702810 25 C 7.009249 5.000052 6.173331 4.079719 2.086802 26 C 4.698244 8.733472 12.402020 6.498167 7.845026 27 C 4.972983 8.059270 11.025338 4.852684 6.795212 28 C 6.073532 10.008681 13.503759 7.428559 8.890167 29 C 6.290370 9.424226 12.245794 6.035274 7.975834 30 C 6.755829 10.317472 13.431751 7.228520 8.947147 31 C 8.189495 11.716416 14.696811 8.467697 10.209166 32 H 2.789257 2.387609 6.069626 3.304503 4.041601 33 H 3.266061 3.868810 7.410721 2.536900 2.078901 34 H 3.218266 2.282883 6.428935 3.350314 2.061191 35 H 4.400736 4.967888 6.900631 2.509858 5.192261 36 H 4.818385 3.950783 5.428157 3.122474 5.134169 37 H 3.891545 4.674709 7.063037 3.837433 5.915723 38 H 5.159520 4.537283 6.319383 0.973350 2.547301 39 H 6.419172 4.489492 4.494617 2.348395 3.908826 40 H 6.954889 2.580167 2.608440 5.832431 4.986915 41 H 8.326447 5.190380 2.590350 4.773606 5.422974 42 H 5.678588 2.971285 5.834014 4.872686 2.128557 43 H 2.451321 6.819985 11.090716 6.078797 6.631679 44 H 7.964972 5.999120 6.591407 4.682878 3.127576 45 H 4.423837 8.706750 12.639713 6.987878 8.074177 46 H 4.905134 7.435447 10.098987 3.924628 6.123477 47 H 6.774302 10.870452 14.500227 8.468463 9.802972 48 H 7.116546 9.901852 12.364739 6.203304 8.291524 6 7 8 9 10 6 N 0.000000 7 N 5.225885 0.000000 8 N 7.050972 2.253730 0.000000 9 N 7.614984 10.962702 13.054646 0.000000 10 C 3.213165 2.969879 4.411975 10.375848 0.000000 11 C 2.488390 4.469021 5.834466 10.047298 1.555552 12 C 3.592402 2.427822 3.601621 10.462445 1.547729 13 C 4.647825 3.293990 4.151055 11.798480 1.531824 14 C 2.992645 5.403303 6.895923 10.063484 2.546875 15 C 1.296411 4.946099 6.476982 8.869557 2.534520 16 C 5.515018 4.082985 4.243946 12.912440 2.561571 17 C 5.450014 3.618420 4.524789 12.160274 2.551367 18 C 1.380677 6.099511 7.854582 6.862604 4.405376 19 C 6.840356 4.972993 4.703133 14.202089 3.854631 20 C 6.787282 4.587323 4.959189 13.510414 3.842506 21 C 6.102777 2.198893 1.322927 12.521169 3.526176 22 C 2.315838 6.493840 7.949726 7.761668 4.760348 23 C 7.360943 5.157729 5.021889 14.446141 4.320736 24 C 2.460718 6.876611 8.793758 5.387720 5.527526 25 C 6.533289 1.321987 1.355549 12.115415 4.072713 26 C 3.739939 8.074359 9.904390 4.831552 6.815876 27 C 2.842283 6.701522 8.799464 4.832192 5.590240 28 C 4.878189 8.967284 10.885949 3.509130 7.921991 29 C 4.226581 7.749239 9.887766 3.508720 6.891372 30 C 5.071181 8.820913 10.877415 2.595981 7.953440 31 C 6.475105 9.980695 12.062967 1.158064 9.283669 32 H 3.328744 4.933566 5.913527 10.941456 2.140781 33 H 3.036782 2.721228 4.204789 9.492274 2.159784 34 H 3.998597 3.302576 3.914426 11.070297 2.200621 35 H 2.752492 5.337581 7.093729 9.273275 2.810081 36 H 4.032736 5.492445 6.787009 11.026159 2.769339 37 H 3.215030 6.409254 7.848675 10.085199 3.494375 38 H 3.798843 2.054864 4.152311 9.743709 1.936768 39 H 5.212542 3.575180 4.906157 11.446184 2.725264 40 H 7.583437 5.777016 5.185570 15.052844 4.715122 41 H 7.523151 5.201530 5.603357 13.908876 4.717988 42 H 6.402595 3.226333 2.155260 13.077061 3.916672 43 H 3.358764 7.324494 8.677493 7.724791 5.770806 44 H 7.266235 2.101917 2.151048 12.364452 4.910834 45 H 4.092570 8.464780 10.136960 5.635981 7.100516 46 H 2.470132 5.936671 8.096412 5.651319 4.807458 47 H 5.842892 9.923978 11.780523 3.489069 8.902924 48 H 4.861855 7.898123 10.099469 3.487737 7.226033 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902340 3.059510 0.000000 15 C 1.507560 2.889859 3.861830 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839895 4.494286 17 C 3.548898 3.660671 1.395495 3.583535 4.888896 18 C 3.671031 4.426083 5.880673 4.269962 2.216375 19 C 4.441249 4.372683 2.449622 4.853310 5.829666 20 C 4.723404 4.816127 2.436818 4.643008 6.145142 21 C 4.797935 2.527897 3.431165 6.002839 5.394399 22 C 3.914093 4.506866 6.162549 4.777027 2.434704 23 C 5.056938 5.074035 2.788912 5.161386 6.512912 24 C 4.940221 5.573993 7.020012 5.312577 3.585404 25 C 5.598245 3.473944 4.010386 6.516024 6.180355 26 C 6.159378 6.719159 8.317387 6.569562 4.720265 27 C 5.225673 5.826577 7.025384 5.365112 4.128029 28 C 7.354589 7.858962 9.422856 7.643902 5.971501 29 C 6.589078 7.108394 8.299669 6.632204 5.513669 30 C 7.537819 8.027542 9.414132 7.669830 6.301561 31 C 8.921740 9.365579 10.722733 8.981846 7.721682 32 H 1.094982 2.806169 2.643849 2.158786 2.117140 33 H 2.859317 1.092719 3.455256 4.190206 2.642771 34 H 2.721739 1.089870 2.897503 4.203614 3.034251 35 H 2.160695 4.172806 3.509383 1.090494 2.738306 36 H 2.170084 4.239826 2.690718 1.092343 3.443630 37 H 2.162210 4.697341 4.009983 1.092015 2.722317 38 H 3.227618 2.450269 2.685509 3.766781 3.750376 39 H 3.735672 3.917085 2.133652 3.578363 4.908650 40 H 5.159245 5.044453 3.426079 5.644738 6.480126 41 H 5.604439 5.735425 3.423563 5.339640 6.999263 42 H 4.942123 2.860751 3.752264 6.229746 5.529378 43 H 4.948824 5.364562 7.159268 5.825707 3.494256 44 H 6.457681 4.457044 4.797587 7.243214 7.037837 45 H 6.334161 6.888882 8.583804 6.863603 4.839091 46 H 4.581569 5.217856 6.174406 4.623664 3.728505 47 H 8.291674 8.766784 10.410584 8.612628 6.866393 48 H 7.060887 7.545722 8.551017 6.972843 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634789 6.767555 0.000000 19 C 1.383907 2.789598 7.992105 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402581 4.184822 6.871105 4.129526 4.804586 22 C 6.652773 7.247260 1.368387 8.008440 8.521726 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911415 7.745869 1.475047 9.258598 9.117022 25 C 4.534743 4.152834 7.385260 5.131158 4.785184 26 C 9.126273 9.106654 2.508024 10.487712 10.473740 27 C 8.100026 7.516485 2.484482 9.396016 8.888717 28 C 10.322357 10.101141 3.778898 11.675174 11.479551 29 C 9.423562 8.688056 3.763899 10.701178 10.047555 30 C 10.454804 9.913664 4.266649 11.771452 11.286276 31 C 11.808816 11.139374 5.704549 13.109996 12.500589 32 H 2.766075 3.847371 4.314957 3.986238 4.812362 33 H 4.123165 4.470963 3.661042 5.449162 5.722543 34 H 2.941938 4.209910 4.682420 4.229708 5.209672 35 H 4.550414 3.773937 4.072068 5.566380 4.932692 36 H 3.379790 2.959417 5.335494 4.154843 3.803477 37 H 4.573607 4.590059 4.289786 5.531345 5.540838 38 H 3.962461 2.850670 4.918411 5.012234 4.164729 39 H 3.355144 1.083635 6.547192 3.873198 2.148269 40 H 2.153577 3.872235 8.656963 1.082684 3.413447 41 H 3.839270 2.167378 8.869551 3.400619 1.083205 42 H 3.336117 4.693422 7.096438 3.997980 5.204642 43 H 7.568401 8.282364 2.213758 8.915586 9.545277 44 H 5.408978 4.672080 8.125679 5.877828 5.187675 45 H 9.249610 9.498254 2.735427 10.614461 10.840273 46 H 7.331525 6.551540 2.673655 8.582548 7.912731 47 H 11.258280 11.134481 4.655109 12.620061 12.511596 48 H 9.762796 8.771989 4.633949 10.984689 10.096517 21 22 23 24 25 21 C 0.000000 22 C 6.838823 0.000000 23 C 4.756355 8.826564 0.000000 24 C 7.936009 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217572 8.164016 0.000000 26 C 9.019679 3.022338 11.072349 1.401398 9.329282 27 C 8.102267 3.766835 9.714420 1.400883 7.982282 28 C 10.096282 4.404154 12.175169 2.421992 10.203775 29 C 9.283266 4.948128 10.949259 2.422093 8.983974 30 C 10.214432 5.202876 12.118754 2.791739 10.046020 31 C 11.476909 6.616594 13.395759 4.229656 11.165153 32 H 4.769633 4.230354 4.839232 5.697246 5.924814 33 H 3.245568 3.817828 6.101947 4.694204 3.888759 34 H 2.642641 4.446245 5.187797 5.973838 4.134748 35 H 6.321454 4.870493 5.692953 4.864233 6.511035 36 H 5.984228 5.798385 4.301773 6.375704 6.461939 37 H 6.875015 4.677480 5.930372 5.330642 7.535827 38 H 3.770714 5.622552 5.056359 5.623915 3.250703 39 H 4.679882 7.217275 3.372181 7.354267 4.237035 40 H 4.581927 8.525242 2.163095 9.987349 5.830078 41 H 5.641169 9.388978 2.141594 9.781046 5.299089 42 H 1.081186 6.863270 4.882200 8.275381 3.152559 43 H 7.558695 1.079931 9.797263 2.941662 8.489012 44 H 3.136003 8.552043 5.751021 8.775875 1.080514 45 H 9.163886 2.726648 11.317428 2.162044 9.695372 46 H 7.457142 4.031384 8.803722 2.146765 7.220798 47 H 10.970550 5.067832 13.169757 3.406303 11.140368 48 H 9.612666 5.890394 11.101018 3.406752 9.088473 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152852 8.075670 7.531878 8.391884 33 H 5.793985 4.974096 6.893739 6.218500 7.075134 34 H 7.004495 6.441844 8.237060 7.763193 8.570233 35 H 6.184701 4.663331 7.125242 5.846744 6.979247 36 H 7.651414 6.350098 8.709229 7.585741 8.679466 37 H 6.461340 5.534563 7.555022 6.775346 7.690649 38 H 6.962698 5.268639 7.825759 6.358755 7.562019 39 H 8.745058 6.945760 9.631616 8.025403 9.311093 40 H 11.158256 10.231465 12.394081 11.563463 12.578627 41 H 11.162320 9.422281 12.094404 10.502055 11.793514 42 H 9.289304 8.602921 10.445488 9.838584 10.693898 43 H 2.915831 4.304335 4.246506 5.302463 5.276732 44 H 9.947869 8.450156 10.721563 9.342931 10.443898 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400836 3.328652 0.000000 34 H 9.948968 2.561719 1.782501 0.000000 35 H 8.227824 3.061641 4.270757 4.700128 0.000000 36 H 9.964086 2.502122 4.748388 4.521416 1.777446 37 H 9.003246 2.487971 4.909422 4.831388 1.774742 38 H 8.742589 4.038741 2.568716 3.507328 3.451261 39 H 10.468086 4.301960 4.513869 4.670637 3.444753 40 H 13.943665 4.520847 6.127501 4.696106 6.452366 41 H 12.943690 5.786648 6.577088 6.217055 5.483988 42 H 12.003052 4.678366 3.636210 2.534515 6.707299 43 H 6.618762 5.166375 4.632642 5.208082 5.933094 44 H 11.474949 6.864967 4.778417 5.186552 7.124932 45 H 4.587305 6.825602 5.997893 7.008179 6.640116 46 H 4.600529 5.593200 4.470969 5.942211 3.822958 47 H 2.674482 8.950907 7.788147 9.076929 8.139958 48 H 2.673191 8.068384 6.704423 8.303186 6.075074 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964541 4.801583 0.000000 39 H 3.097223 4.633691 2.389005 0.000000 40 H 4.973693 6.199885 5.988076 4.955817 0.000000 41 H 4.461152 6.230698 4.723860 2.501634 4.297755 42 H 6.204753 6.991341 4.582084 5.345838 4.213161 43 H 6.842570 5.654552 6.600910 8.272233 9.366284 44 H 7.148835 8.296939 3.767688 4.597761 6.605424 45 H 7.951040 6.661116 7.482461 9.248823 11.197198 46 H 5.534205 4.945356 4.347685 5.923999 9.469617 47 H 9.689436 8.460522 8.859888 10.691168 13.301849 48 H 7.841329 7.199071 6.451512 8.004078 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127410 0.000000 43 H 10.431395 7.514641 0.000000 44 H 5.501789 4.169017 9.341492 0.000000 45 H 11.600503 9.311794 2.266638 10.393266 0.000000 46 H 8.400474 8.025108 4.774358 7.657035 4.295509 47 H 13.147506 11.272972 4.702306 11.668667 2.461119 48 H 10.446406 10.258436 6.322363 9.332971 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894093 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911522710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2631 2174. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000657 -0.000003105 -0.000001984 2 9 0.000000509 -0.000002410 -0.000000042 3 9 -0.000000236 0.000001280 0.000000742 4 8 -0.000000293 0.000001361 0.000000647 5 7 -0.000000016 -0.000001267 0.000002997 6 7 0.000000316 -0.000000105 -0.000001472 7 7 -0.000000419 0.000000040 0.000003302 8 7 0.000000357 -0.000001164 0.000005330 9 7 -0.000000369 0.000002792 -0.000001285 10 6 0.000000288 -0.000000045 0.000000279 11 6 0.000000128 -0.000000439 -0.000001538 12 6 0.000000312 -0.000001476 0.000001491 13 6 -0.000000086 0.000000429 0.000000423 14 6 -0.000000069 0.000000943 -0.000002781 15 6 0.000000250 -0.000001134 -0.000001666 16 6 0.000000051 -0.000000930 0.000000431 17 6 -0.000000665 0.000001947 0.000000432 18 6 0.000000351 -0.000001085 -0.000001727 19 6 -0.000000008 -0.000000570 0.000000144 20 6 -0.000000543 0.000002220 0.000000906 21 6 -0.000000022 -0.000001687 0.000004202 22 6 0.000000831 -0.000002783 -0.000002057 23 6 -0.000000197 0.000000997 0.000000577 24 6 0.000000080 -0.000000333 -0.000001631 25 6 -0.000000497 0.000000132 0.000005710 26 6 0.000000361 -0.000001131 -0.000002088 27 6 -0.000000216 0.000001336 -0.000001120 28 6 0.000000231 -0.000000274 -0.000002083 29 6 -0.000000237 0.000002085 -0.000000839 30 6 0.000000013 0.000001346 -0.000001551 31 6 -0.000000839 0.000001956 -0.000001093 32 1 0.000000405 -0.000001417 -0.000001901 33 1 0.000000233 -0.000001397 0.000001621 34 1 0.000000420 -0.000002642 0.000001079 35 1 -0.000000261 0.000002038 -0.000002395 36 1 -0.000000158 0.000001469 -0.000002675 37 1 0.000000104 0.000000685 -0.000004008 38 1 -0.000000511 0.000001589 0.000001908 39 1 -0.000000606 0.000002876 0.000000884 40 1 0.000000373 -0.000001582 0.000000167 41 1 -0.000000789 0.000003453 0.000001094 42 1 0.000000466 -0.000003132 0.000003570 43 1 0.000000951 -0.000003728 -0.000002133 44 1 -0.000000562 0.000000948 0.000006269 45 1 0.000000653 -0.000002420 -0.000002486 46 1 -0.000000366 0.000001962 -0.000000775 47 1 0.000000330 -0.000001015 -0.000002297 48 1 -0.000000708 0.000003388 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006269 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000624 RMS 0.000000135 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -4.82D-11 DEPred=-1.95D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.80361324D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26657 0.73343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00001 -0.00000 -0.00001 -2.90086 D6 -0.82199 -0.00000 -0.00001 -0.00000 -0.00001 -0.82200 D7 1.30000 0.00000 -0.00001 -0.00000 -0.00001 1.29999 D8 3.02897 0.00000 0.00001 -0.00000 0.00001 3.02898 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 0.00001 0.00000 0.00001 -1.01977 D11 1.05769 0.00000 0.00001 0.00000 0.00001 1.05770 D12 3.12695 0.00000 0.00001 0.00000 0.00001 3.12696 D13 1.96666 0.00000 0.00003 -0.00000 0.00003 1.96670 D14 -2.23906 0.00000 0.00003 -0.00000 0.00003 -2.23902 D15 -0.16979 0.00000 0.00003 -0.00000 0.00003 -0.16976 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 -0.00000 -0.00002 0.00000 -0.00002 -3.01910 D19 0.12977 -0.00000 -0.00002 0.00000 -0.00002 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00001 0.00000 0.00001 -0.92972 D31 1.22382 0.00000 0.00001 0.00000 0.00001 1.22382 D32 -3.00989 0.00000 0.00001 0.00000 0.00001 -3.00989 D33 -2.99582 0.00000 0.00001 0.00000 0.00001 -2.99581 D34 -0.84228 0.00000 0.00001 0.00000 0.00001 -0.84227 D35 1.20720 0.00000 0.00001 0.00000 0.00001 1.20721 D36 1.16422 -0.00000 0.00001 0.00000 0.00001 1.16423 D37 -2.96543 0.00000 0.00001 0.00000 0.00001 -2.96542 D38 -0.91595 -0.00000 0.00001 0.00000 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 -0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 -0.00000 0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00001 0.00000 0.00001 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 0.00000 0.00001 -1.95863 D52 -0.93701 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00001 0.00000 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 -0.00000 0.00000 1.86188 D64 -1.28327 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 0.00000 -2.25645 D66 0.88158 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17301 0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96503 0.00000 0.00000 0.00000 0.00000 2.96503 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00001 0.00000 0.00001 -2.95749 D90 0.18416 0.00000 0.00001 0.00000 0.00001 0.18416 D91 0.19219 0.00000 0.00001 0.00000 0.00001 0.19219 D92 -2.94935 0.00000 0.00001 0.00000 0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.871989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549765 2.613159 2 9 0 -3.555810 -0.925781 1.739882 3 9 0 -6.938350 -0.987069 -1.492565 4 8 0 -0.783351 0.307719 -1.220962 5 7 0 -2.204892 2.004743 0.785064 6 7 0 1.569474 -1.036505 0.238549 7 7 0 -1.995510 2.742862 -0.324592 8 7 0 -3.831070 3.466071 0.764895 9 7 0 8.697607 0.778781 -1.731845 10 6 0 -1.506805 -0.179099 -0.116109 11 6 0 -0.867423 -1.537314 0.291549 12 6 0 -1.388677 0.834270 1.047760 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783725 -2.490943 -0.902944 15 6 0 0.499034 -1.348829 0.899830 16 6 0 -3.934697 -0.765130 0.452713 17 6 0 -3.419989 -0.236709 -1.803083 18 6 0 2.669534 -0.932279 1.066360 19 6 0 -5.270005 -0.969421 0.152020 20 6 0 -4.751627 -0.432632 -2.158583 21 6 0 -3.307948 2.438364 1.413199 22 6 0 2.416824 -1.173162 2.389462 23 6 0 -5.651475 -0.795729 -1.169785 24 6 0 3.974365 -0.574139 0.479066 25 6 0 -2.994504 3.608086 -0.292223 26 6 0 5.158473 -0.666097 1.222940 27 6 0 4.034981 -0.132624 -0.849039 28 6 0 6.375833 -0.316988 0.660361 29 6 0 5.247865 0.217496 -1.423050 30 6 0 6.421636 0.126959 -0.666857 31 6 0 7.682353 0.487996 -1.256642 32 1 0 -1.519059 -1.968850 1.058448 33 1 0 -0.344505 1.144791 1.133307 34 1 0 -1.720162 0.407366 1.994168 35 1 0 -0.125941 -2.073297 -1.665880 36 1 0 -1.773975 -2.651234 -1.335291 37 1 0 -0.383417 -3.454983 -0.582200 38 1 0 -1.027226 1.242332 -1.341102 39 1 0 -2.694794 0.040888 -2.558925 40 1 0 -5.980316 -1.250634 0.919211 41 1 0 -5.092950 -0.308913 -3.179135 42 1 0 -3.676145 1.985226 2.323177 43 1 0 3.096204 -1.142903 3.228376 44 1 0 -3.115929 4.364880 -1.053820 45 1 0 5.135630 -1.024026 2.246408 46 1 0 3.118270 -0.065542 -1.422783 47 1 0 7.289905 -0.391360 1.238467 48 1 0 5.291617 0.561336 -2.450354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445794 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530781 4.239651 6.295574 0.000000 5 N 4.975746 3.365208 6.045176 2.987442 0.000000 6 N 2.561234 5.341797 8.682296 3.077806 4.877880 7 N 5.885703 4.489491 6.301445 2.864041 1.349073 8 N 7.045472 4.507187 5.880627 4.817407 2.186399 9 N 9.345099 12.849305 15.737173 9.506390 11.256212 10 C 3.802520 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351534 2.387238 3.818186 12 C 3.569928 2.876331 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953125 4.137477 6.363073 2.816672 5.008021 15 C 1.744472 4.162501 7.821067 2.981010 4.309389 16 C 5.225812 1.351358 3.585428 3.726013 3.282511 17 C 6.219882 3.611906 3.610861 2.754474 3.633053 18 C 2.534955 6.261676 9.942964 4.323408 5.697829 19 C 6.537328 2.337022 2.342722 4.862739 4.317558 20 C 7.374199 4.107457 2.352176 4.144209 4.592571 21 C 5.820733 3.389046 5.775541 4.225168 1.341384 22 C 1.715217 6.012945 10.130352 5.046710 5.833818 23 C 7.481096 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643092 11.097080 5.128706 6.702797 25 C 7.009249 5.000046 6.173345 4.079727 2.086802 26 C 4.698244 8.733464 12.402020 6.498172 7.845016 27 C 4.972982 8.059263 11.025343 4.852685 6.795194 28 C 6.073532 10.008673 13.503761 7.428564 8.890154 29 C 6.290370 9.424220 12.245801 6.035275 7.975814 30 C 6.755829 10.317465 13.431756 7.228523 8.947130 31 C 8.189495 11.716409 14.696817 8.467699 10.209148 32 H 2.789256 2.387614 6.069619 3.304503 4.041602 33 H 3.266065 3.868809 7.410723 2.536899 2.078901 34 H 3.218259 2.282881 6.428937 3.350314 2.061191 35 H 4.400734 4.967897 6.900640 2.509856 5.192261 36 H 4.818385 3.950799 5.428162 3.122468 5.134171 37 H 3.891543 4.674720 7.063038 3.837432 5.915724 38 H 5.159529 4.537280 6.319379 0.973350 2.547303 39 H 6.419170 4.489492 4.494617 2.348395 3.908836 40 H 6.954879 2.580167 2.608440 5.832431 4.986913 41 H 8.326442 5.190380 2.590350 4.773606 5.422984 42 H 5.678571 2.971308 5.834073 4.872700 2.128557 43 H 2.451321 6.819975 11.090710 6.078804 6.631672 44 H 7.964975 5.999112 6.591414 4.682885 3.127576 45 H 4.423837 8.706742 12.639710 6.987885 8.074171 46 H 4.905134 7.435442 10.098993 3.924627 6.123457 47 H 6.774302 10.870444 14.500228 8.468469 9.802961 48 H 7.116546 9.901846 12.364748 6.203302 8.291502 6 7 8 9 10 6 N 0.000000 7 N 5.225883 0.000000 8 N 7.050965 2.253730 0.000000 9 N 7.614984 10.962696 13.054615 0.000000 10 C 3.213163 2.969874 4.411989 10.375844 0.000000 11 C 2.488390 4.469017 5.834477 10.047299 1.555552 12 C 3.592392 2.427822 3.601621 10.462428 1.547728 13 C 4.647826 3.293980 4.151081 11.798480 1.531824 14 C 2.992647 5.403297 6.895942 10.063489 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515017 4.082972 4.243968 12.912437 2.561572 17 C 5.450016 3.618414 4.524830 12.160281 2.551367 18 C 1.380677 6.099512 7.854567 6.862604 4.405374 19 C 6.840356 4.972979 4.703163 14.202089 3.854631 20 C 6.787284 4.587316 4.959238 13.510423 3.842506 21 C 6.102767 2.198893 1.322927 12.521136 3.526190 22 C 2.315838 6.493845 7.949710 7.761667 4.760348 23 C 7.360943 5.157718 5.021932 14.446146 4.320736 24 C 2.460718 6.876610 8.793737 5.387720 5.527524 25 C 6.533286 1.321987 1.355548 12.115400 4.072718 26 C 3.739939 8.074362 9.904368 4.831552 6.815875 27 C 2.842283 6.701514 8.799441 4.832192 5.590236 28 C 4.878188 8.967285 10.885924 3.509130 7.921989 29 C 4.226581 7.749230 9.887740 3.508719 6.891368 30 C 5.071181 8.820909 10.877388 2.595980 7.953437 31 C 6.475105 9.980690 12.062937 1.158064 9.283666 32 H 3.328744 4.933562 5.913538 10.941456 2.140781 33 H 3.036768 2.721234 4.204783 9.492252 2.159784 34 H 3.998583 3.302576 3.914425 11.070277 2.200621 35 H 2.752493 5.337577 7.093747 9.273278 2.810082 36 H 4.032738 5.492436 6.787035 11.026163 2.769339 37 H 3.215034 6.409249 7.848692 10.085208 3.494375 38 H 3.798848 2.054862 4.152323 9.743712 1.936768 39 H 5.212544 3.575179 4.906199 11.446193 2.725264 40 H 7.583435 5.777001 5.185594 15.052842 4.715123 41 H 7.523154 5.201526 5.603411 13.908888 4.717988 42 H 6.402581 3.226334 2.155260 13.077019 3.916689 43 H 3.358764 7.324500 8.677471 7.724789 5.770806 44 H 7.266235 2.101917 2.151048 12.364443 4.910837 45 H 4.092569 8.464788 10.136940 5.635981 7.100516 46 H 2.470133 5.936657 8.096391 5.651319 4.807453 47 H 5.842891 9.923982 11.780498 3.489070 8.902923 48 H 4.861856 7.898109 10.099442 3.487736 7.226028 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839903 4.494284 17 C 3.548895 3.660674 1.395495 3.583533 4.888895 18 C 3.671031 4.426072 5.880672 4.269963 2.216375 19 C 4.441250 4.372684 2.449622 4.853318 5.829664 20 C 4.723401 4.816131 2.436818 4.643008 6.145140 21 C 4.797945 2.527898 3.431192 6.002857 5.394395 22 C 3.914093 4.506860 6.162547 4.777028 2.434704 23 C 5.056936 5.074037 2.788912 5.161390 6.512909 24 C 4.940221 5.573979 7.020012 5.312580 3.585404 25 C 5.598250 3.473944 4.010394 6.516032 6.180356 26 C 6.159377 6.719149 8.317387 6.569563 4.720264 27 C 5.225674 5.826560 7.025384 5.365119 4.128029 28 C 7.354589 7.858950 9.422856 7.643904 5.971500 29 C 6.589079 7.108375 8.299669 6.632211 5.513669 30 C 7.537820 8.027526 9.414133 7.669835 6.301561 31 C 8.921740 9.365562 10.722734 8.981851 7.721682 32 H 1.094982 2.806171 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642766 34 H 2.721737 1.089870 2.897504 4.203613 3.034242 35 H 2.160695 4.172803 3.509390 1.090494 2.738305 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766778 3.750382 39 H 3.735668 3.917088 2.133652 3.578355 4.908649 40 H 5.159246 5.044453 3.426079 5.644748 6.480123 41 H 5.604435 5.735429 3.423563 5.339637 6.999261 42 H 4.942137 2.860751 3.752301 6.229770 5.529372 43 H 4.948824 5.364556 7.159265 5.825707 3.494257 44 H 6.457684 4.457044 4.797591 7.243220 7.037839 45 H 6.334160 6.888875 8.583803 6.863601 4.839090 46 H 4.581571 5.217836 6.174406 4.623674 3.728506 47 H 8.291674 8.766773 10.410584 8.612629 6.866393 48 H 7.060888 7.545702 8.551018 6.972852 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634785 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402606 4.184859 6.871086 4.129557 4.804628 22 C 6.652767 7.247259 1.368387 8.008433 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745873 1.475047 9.258596 9.117026 25 C 4.534745 4.152853 7.385255 5.131162 4.785204 26 C 9.126269 9.106657 2.508024 10.487709 10.473743 27 C 8.100024 7.516490 2.484482 9.396016 8.888723 28 C 10.322354 10.101146 3.778898 11.675172 11.479556 29 C 9.423560 8.688062 3.763899 10.701178 10.047563 30 C 10.454802 9.913670 4.266649 11.771452 11.286283 31 C 11.808813 11.139381 5.704549 13.109995 12.500597 32 H 2.766074 3.847364 4.314957 3.986235 4.812354 33 H 4.123164 4.470966 3.661030 5.449162 5.722545 34 H 2.941937 4.209912 4.682404 4.229709 5.209675 35 H 4.550423 3.773941 4.072068 5.566390 4.932698 36 H 3.379802 2.959412 5.335495 4.154855 3.803474 37 H 4.573613 4.590056 4.289790 5.531351 5.540834 38 H 3.962457 2.850668 4.918419 5.012229 4.164726 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656958 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336157 4.693468 7.096412 3.998031 5.204697 43 H 7.568394 8.282364 2.213758 8.915578 9.545275 44 H 5.408976 4.672095 8.125678 5.877827 5.187690 45 H 9.249605 9.498256 2.735426 10.614456 10.840274 46 H 7.331524 6.551546 2.673655 8.582549 7.912739 47 H 11.258277 11.134486 4.655109 12.620058 12.511600 48 H 9.762795 8.771996 4.633949 10.984691 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838803 0.000000 23 C 4.756394 8.826560 0.000000 24 C 7.935985 2.536607 9.768553 0.000000 25 C 2.091640 7.702872 5.217585 8.164008 0.000000 26 C 9.019654 3.022337 11.072349 1.401398 9.329276 27 C 8.102241 3.766834 9.714424 1.400883 7.982269 28 C 10.096254 4.404154 12.175171 2.421992 10.203766 29 C 9.283238 4.948127 10.949264 2.422092 8.983959 30 C 10.214403 5.202875 12.118758 2.791740 10.046008 31 C 11.476877 6.616594 13.395763 4.229655 11.165139 32 H 4.769644 4.230354 4.839225 5.697246 5.924817 33 H 3.245560 3.817823 6.101949 4.694187 3.888759 34 H 2.642639 4.446232 5.187799 5.973820 4.134748 35 H 6.321470 4.870492 5.692962 4.864235 6.511044 36 H 5.984253 5.798386 4.301779 6.375706 6.461947 37 H 6.875030 4.677481 5.930373 5.330648 7.535834 38 H 3.770724 5.622562 5.056355 5.623921 3.250711 39 H 4.679917 7.217277 3.372181 7.354273 4.237058 40 H 4.581953 8.525234 2.163095 9.987345 5.830078 41 H 5.641213 9.388978 2.141594 9.781052 5.299114 42 H 1.081186 6.863241 4.882256 8.275349 3.152559 43 H 7.558671 1.079931 9.797258 2.941661 8.489007 44 H 3.136003 8.552044 5.751028 8.775871 1.080514 45 H 9.163863 2.726648 11.317426 2.162044 9.695369 46 H 7.457118 4.031384 8.803727 2.146765 7.220783 47 H 10.970522 5.067831 13.169757 3.406303 11.140361 48 H 9.612637 5.890393 11.101025 3.406751 9.088454 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152853 8.075670 7.531879 8.391884 33 H 5.793973 4.974072 6.893724 6.218476 7.075114 34 H 7.004480 6.441824 8.237043 7.763172 8.570213 35 H 6.184701 4.663337 7.125243 5.846751 6.979250 36 H 7.651415 6.350103 8.709231 7.585746 8.679470 37 H 6.461343 5.534574 7.555027 6.775357 7.690658 38 H 6.962707 5.268640 7.825767 6.358755 7.562024 39 H 8.745063 6.945768 9.631623 8.025412 9.311102 40 H 11.158251 10.231463 12.394077 11.563462 12.578624 41 H 11.162326 9.422290 12.094411 10.502066 11.793524 42 H 9.289268 8.602890 10.445449 9.838549 10.693860 43 H 2.915831 4.304333 4.246505 5.302461 5.276731 44 H 9.947869 8.450148 10.721561 9.342921 10.443891 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400815 3.328654 0.000000 34 H 9.948948 2.561721 1.782501 0.000000 35 H 8.227828 3.061641 4.270750 4.700125 0.000000 36 H 9.964090 2.502123 4.748386 4.521419 1.777446 37 H 9.003255 2.487971 4.909419 4.831387 1.774742 38 H 8.742592 4.038741 2.568720 3.507329 3.451259 39 H 10.468096 4.301952 4.513872 4.670639 3.444752 40 H 13.943662 4.520845 6.127501 4.696106 6.452377 41 H 12.943701 5.786639 6.577092 6.217058 5.483992 42 H 12.003011 4.678383 3.636199 2.534513 6.707319 43 H 6.618760 5.166375 4.632639 5.208070 5.933093 44 H 11.474941 6.864969 4.778418 5.186551 7.124940 45 H 4.587305 6.825601 5.997887 7.008166 6.640113 46 H 4.600529 5.593201 4.470941 5.942189 3.822967 47 H 2.674482 8.950906 7.788134 9.076913 8.139958 48 H 2.673190 8.068385 6.704395 8.303164 6.075083 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964533 4.801582 0.000000 39 H 3.097210 4.633683 2.389005 0.000000 40 H 4.973708 6.199893 5.988072 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297755 42 H 6.204788 6.991362 4.582096 5.345879 4.213208 43 H 6.842570 5.654553 6.600921 8.272236 9.366273 44 H 7.148840 8.296945 3.767694 4.597782 6.605419 45 H 7.951039 6.661115 7.482473 9.248827 11.197190 46 H 5.534213 4.945371 4.347682 5.924006 9.469617 47 H 9.689436 8.460525 8.859898 10.691175 13.301844 48 H 7.841336 7.199085 6.451509 8.004087 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127466 0.000000 43 H 10.431394 7.514605 0.000000 44 H 5.501809 4.169017 9.341492 0.000000 45 H 11.600506 9.311759 2.266639 10.393269 0.000000 46 H 8.400484 8.025081 4.774356 7.657023 4.295509 47 H 13.147513 11.272932 4.702306 11.668666 2.461120 48 H 10.446420 10.258402 6.322361 9.332957 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907856016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2502 997. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000825 -0.000003147 -0.000001981 2 9 0.000000520 -0.000002418 -0.000000100 3 9 -0.000000325 0.000001275 0.000000708 4 8 -0.000000347 0.000001407 0.000000680 5 7 0.000000042 -0.000001140 0.000003155 6 7 0.000000092 -0.000000175 -0.000001593 7 7 -0.000000264 0.000000229 0.000004040 8 7 -0.000000098 -0.000001260 0.000005323 9 7 -0.000000503 0.000002736 -0.000001229 10 6 -0.000000034 0.000000001 0.000000279 11 6 0.000000185 -0.000000461 -0.000001555 12 6 0.000000192 -0.000001378 0.000001494 13 6 -0.000000119 0.000000342 0.000000407 14 6 -0.000000050 0.000001025 -0.000002729 15 6 0.000000350 -0.000001090 -0.000001686 16 6 0.000000195 -0.000000855 0.000000161 17 6 -0.000000428 0.000001925 0.000000750 18 6 0.000000332 -0.000001143 -0.000001707 19 6 0.000000131 -0.000000611 0.000000318 20 6 -0.000000527 0.000002263 0.000000804 21 6 0.000000222 -0.000002018 0.000003918 22 6 0.000000696 -0.000002764 -0.000001929 23 6 -0.000000260 0.000000974 0.000000629 24 6 0.000000179 -0.000000306 -0.000001640 25 6 -0.000000370 0.000000131 0.000005281 26 6 0.000000412 -0.000001125 -0.000002039 27 6 -0.000000206 0.000001337 -0.000001153 28 6 0.000000203 -0.000000334 -0.000001999 29 6 -0.000000346 0.000002109 -0.000000984 30 6 -0.000000163 0.000001275 -0.000001426 31 6 -0.000000442 0.000002083 -0.000001270 32 1 0.000000429 -0.000001431 -0.000001904 33 1 0.000000212 -0.000001440 0.000001592 34 1 0.000000494 -0.000002581 0.000001045 35 1 -0.000000283 0.000002001 -0.000002391 36 1 -0.000000149 0.000001475 -0.000002672 37 1 0.000000104 0.000000658 -0.000004013 38 1 -0.000000446 0.000001537 0.000001884 39 1 -0.000000679 0.000002908 0.000000855 40 1 0.000000331 -0.000001599 0.000000138 41 1 -0.000000815 0.000003480 0.000001054 42 1 0.000000455 -0.000003135 0.000003479 43 1 0.000000929 -0.000003736 -0.000002104 44 1 -0.000000603 0.000001035 0.000006253 45 1 0.000000656 -0.000002379 -0.000002486 46 1 -0.000000378 0.000001948 -0.000000788 47 1 0.000000337 -0.000000989 -0.000002282 48 1 -0.000000691 0.000003361 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000019 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 4.18D-11 DEPred=-6.87D-11 R=-6.09D-01 Trust test=-6.09D-01 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.96086507D-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: 0.91095 0.08905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 -0.00000 0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 0.00000 1.29999 D8 3.02898 -0.00000 -0.00000 0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 -0.00000 -0.00000 -0.00000 -1.01977 D11 1.05770 -0.00000 -0.00000 0.00000 -0.00000 1.05770 D12 3.12696 -0.00000 -0.00000 -0.00000 -0.00000 3.12696 D13 1.96670 -0.00000 -0.00000 0.00000 -0.00000 1.96669 D14 -2.23902 -0.00000 -0.00000 0.00000 -0.00000 -2.23903 D15 -0.16976 -0.00000 -0.00000 0.00000 -0.00000 -0.16976 D16 -0.01977 0.00000 -0.00000 0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 0.00000 0.00000 -0.00000 0.00000 -3.01910 D19 0.12976 0.00000 0.00000 -0.00000 0.00000 0.12976 D20 -0.00441 0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 0.00000 -0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 -0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 0.00000 -0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 -0.00000 -0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 -0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 -0.00000 -0.00000 -0.00000 1.16422 D37 -2.96542 -0.00000 -0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 -0.00000 -0.00000 -0.00000 -0.91595 D39 1.29037 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18182 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10590 0.00000 -0.00000 0.00000 0.00000 1.10590 D55 -0.99529 0.00000 -0.00000 0.00000 0.00000 -0.99529 D56 -3.08750 0.00000 -0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 0.00000 -1.03935 D63 1.86188 -0.00000 -0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17301 D68 2.96503 -0.00000 -0.00000 -0.00000 -0.00000 2.96503 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 -0.00000 0.00000 0.00000 -2.95749 D90 0.18416 -0.00000 -0.00000 0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 -0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 -0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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=-1.037340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549761 2.613160 2 9 0 -3.555811 -0.925784 1.739881 3 9 0 -6.938347 -0.987073 -1.492569 4 8 0 -0.783351 0.307722 -1.220959 5 7 0 -2.204896 2.004744 0.785067 6 7 0 1.569475 -1.036502 0.238549 7 7 0 -1.995512 2.742865 -0.324589 8 7 0 -3.831076 3.466069 0.764895 9 7 0 8.697609 0.778770 -1.731849 10 6 0 -1.506805 -0.179097 -0.116108 11 6 0 -0.867422 -1.537311 0.291551 12 6 0 -1.388679 0.834272 1.047763 13 6 0 -2.976216 -0.397395 -0.489824 14 6 0 -0.783723 -2.490940 -0.902943 15 6 0 0.499034 -1.348826 0.899831 16 6 0 -3.934697 -0.765132 0.452711 17 6 0 -3.419988 -0.236707 -1.803083 18 6 0 2.669535 -0.932276 1.066361 19 6 0 -5.270005 -0.969425 0.152018 20 6 0 -4.751626 -0.432632 -2.158584 21 6 0 -3.307954 2.438363 1.413199 22 6 0 2.416826 -1.173158 2.389462 23 6 0 -5.651474 -0.795732 -1.169788 24 6 0 3.974367 -0.574138 0.479066 25 6 0 -2.994508 3.608087 -0.292221 26 6 0 5.158474 -0.666097 1.222940 27 6 0 4.034983 -0.132625 -0.849040 28 6 0 6.375835 -0.316991 0.660360 29 6 0 5.247867 0.217492 -1.423052 30 6 0 6.421638 0.126955 -0.666859 31 6 0 7.682355 0.487988 -1.256645 32 1 0 -1.519058 -1.968848 1.058449 33 1 0 -0.344508 1.144794 1.133311 34 1 0 -1.720165 0.407367 1.994170 35 1 0 -0.125940 -2.073294 -1.665879 36 1 0 -1.773973 -2.651232 -1.335290 37 1 0 -0.383415 -3.454979 -0.582199 38 1 0 -1.027226 1.242336 -1.341099 39 1 0 -2.694793 0.040893 -2.558924 40 1 0 -5.980316 -1.250641 0.919207 41 1 0 -5.092948 -0.308912 -3.179136 42 1 0 -3.676152 1.985222 2.323176 43 1 0 3.096206 -1.142900 3.228377 44 1 0 -3.115933 4.364881 -1.053817 45 1 0 5.135631 -1.024024 2.246408 46 1 0 3.118271 -0.065542 -1.422784 47 1 0 7.289907 -0.391363 1.238466 48 1 0 5.291619 0.561331 -2.450356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741558 4.679107 0.000000 4 O 4.530780 4.239651 6.295574 0.000000 5 N 4.975746 3.365209 6.045176 2.987443 0.000000 6 N 2.561234 5.341798 8.682295 3.077806 4.877882 7 N 5.885702 4.489493 6.301447 2.864041 1.349073 8 N 7.045473 4.507188 5.880626 4.817406 2.186399 9 N 9.345099 12.849308 15.737173 9.506393 11.256220 10 C 3.802519 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114331 6.351534 2.387238 3.818187 12 C 3.569928 2.876331 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953125 4.137475 6.363071 2.816672 5.008021 15 C 1.744473 4.162501 7.821067 2.981009 4.309390 16 C 5.225813 1.351358 3.585428 3.726013 3.282512 17 C 6.219883 3.611906 3.610861 2.754474 3.633053 18 C 2.534955 6.261677 9.942964 4.323408 5.697833 19 C 6.537329 2.337022 2.342722 4.862739 4.317560 20 C 7.374200 4.107457 2.352176 4.144209 4.592571 21 C 5.820734 3.389046 5.775539 4.225167 1.341384 22 C 1.715217 6.012947 10.130353 5.046710 5.833820 23 C 7.481096 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643094 11.097080 5.128707 6.702802 25 C 7.009249 5.000048 6.173346 4.079727 2.086802 26 C 4.698244 8.733466 12.402020 6.498173 7.845021 27 C 4.972983 8.059265 11.025343 4.852687 6.795200 28 C 6.073532 10.008675 13.503761 7.428565 8.890160 29 C 6.290370 9.424222 12.245801 6.035278 7.975822 30 C 6.755829 10.317467 13.431756 7.228525 8.947137 31 C 8.189495 11.716411 14.696817 8.467701 10.209156 32 H 2.789257 2.387613 6.069619 3.304503 4.041602 33 H 3.266063 3.868809 7.410723 2.536899 2.078901 34 H 3.218260 2.282881 6.428937 3.350314 2.061191 35 H 4.400734 4.967896 6.900638 2.509856 5.192262 36 H 4.818385 3.950796 5.428160 3.122469 5.134171 37 H 3.891544 4.674717 7.063036 3.837432 5.915724 38 H 5.159528 4.537281 6.319380 0.973350 2.547303 39 H 6.419171 4.489492 4.494617 2.348395 3.908835 40 H 6.954880 2.580167 2.608440 5.832431 4.986915 41 H 8.326442 5.190380 2.590350 4.773606 5.422983 42 H 5.678573 2.971308 5.834069 4.872699 2.128557 43 H 2.451321 6.819977 11.090711 6.078804 6.631675 44 H 7.964974 5.999115 6.591417 4.682885 3.127576 45 H 4.423837 8.706744 12.639710 6.987885 8.074175 46 H 4.905134 7.435444 10.098993 3.924629 6.123463 47 H 6.774302 10.870446 14.500229 8.468470 9.802968 48 H 7.116546 9.901849 12.364748 6.203305 8.291510 6 7 8 9 10 6 N 0.000000 7 N 5.225884 0.000000 8 N 7.050967 2.253730 0.000000 9 N 7.614984 10.962704 13.054627 0.000000 10 C 3.213164 2.969875 4.411988 10.375847 0.000000 11 C 2.488390 4.469018 5.834477 10.047298 1.555552 12 C 3.592394 2.427822 3.601621 10.462435 1.547728 13 C 4.647826 3.293981 4.151080 11.798482 1.531824 14 C 2.992647 5.403298 6.895941 10.063486 2.546876 15 C 1.296412 4.946099 6.476981 8.869557 2.534520 16 C 5.515017 4.082974 4.243968 12.912439 2.561572 17 C 5.450016 3.618415 4.524827 12.160281 2.551367 18 C 1.380677 6.099514 7.854571 6.862604 4.405375 19 C 6.840356 4.972982 4.703163 14.202090 3.854631 20 C 6.787284 4.587317 4.959235 13.510422 3.842506 21 C 6.102769 2.198893 1.322927 12.521147 3.526189 22 C 2.315838 6.493846 7.949713 7.761667 4.760349 23 C 7.360943 5.157721 5.021931 14.446147 4.320736 24 C 2.460718 6.876614 8.793743 5.387720 5.527525 25 C 6.533288 1.321987 1.355548 12.115410 4.072718 26 C 3.739939 8.074366 9.904374 4.831552 6.815876 27 C 2.842283 6.701519 8.799448 4.832192 5.590238 28 C 4.878188 8.967290 10.885932 3.509129 7.921991 29 C 4.226581 7.749237 9.887749 3.508719 6.891370 30 C 5.071181 8.820915 10.877397 2.595980 7.953440 31 C 6.475105 9.980697 12.062948 1.158064 9.283668 32 H 3.328744 4.933562 5.913538 10.941456 2.140781 33 H 3.036771 2.721234 4.204784 9.492260 2.159784 34 H 3.998586 3.302576 3.914425 11.070284 2.200621 35 H 2.752492 5.337578 7.093746 9.273276 2.810082 36 H 4.032737 5.492438 6.787033 11.026160 2.769339 37 H 3.215033 6.409250 7.848691 10.085203 3.494375 38 H 3.798848 2.054862 4.152322 9.743716 1.936768 39 H 5.212544 3.575179 4.906196 11.446193 2.725264 40 H 7.583435 5.777004 5.185595 15.052843 4.715123 41 H 7.523153 5.201527 5.603408 13.908887 4.717988 42 H 6.402584 3.226334 2.155260 13.077030 3.916688 43 H 3.358764 7.324501 8.677475 7.724790 5.770806 44 H 7.266236 2.101917 2.151048 12.364453 4.910838 45 H 4.092569 8.464790 10.136946 5.635981 7.100517 46 H 2.470133 5.936662 8.096397 5.651319 4.807455 47 H 5.842891 9.923987 11.780506 3.489069 8.902924 48 H 4.861856 7.898117 10.099451 3.487736 7.226031 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059513 0.000000 15 C 1.507560 2.889855 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839902 4.494284 17 C 3.548895 3.660674 1.395495 3.583533 4.888895 18 C 3.671031 4.426076 5.880673 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853315 5.829664 20 C 4.723401 4.816130 2.436818 4.643007 6.145140 21 C 4.797945 2.527898 3.431190 6.002855 5.394396 22 C 3.914093 4.506862 6.162547 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161389 6.512909 24 C 4.940221 5.573984 7.020013 5.312579 3.585404 25 C 5.598250 3.473944 4.010395 6.516032 6.180357 26 C 6.159377 6.719153 8.317388 6.569561 4.720265 27 C 5.225674 5.826565 7.025385 5.365117 4.128029 28 C 7.354589 7.858955 9.422857 7.643902 5.971500 29 C 6.589079 7.108382 8.299671 6.632209 5.513669 30 C 7.537820 8.027533 9.414135 7.669832 6.301561 31 C 8.921740 9.365569 10.722735 8.981848 7.721682 32 H 1.094982 2.806170 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642767 34 H 2.721737 1.089870 2.897503 4.203613 3.034244 35 H 2.160695 4.172804 3.509389 1.090494 2.738305 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766778 3.750381 39 H 3.735668 3.917087 2.133652 3.578356 4.908650 40 H 5.159245 5.044454 3.426079 5.644745 6.480123 41 H 5.604435 5.735429 3.423563 5.339636 6.999261 42 H 4.942136 2.860751 3.752298 6.229768 5.529373 43 H 4.948824 5.364558 7.159266 5.825707 3.494257 44 H 6.457685 4.457044 4.797591 7.243221 7.037839 45 H 6.334160 6.888878 8.583804 6.863600 4.839090 46 H 4.581571 5.217841 6.174407 4.623672 3.728506 47 H 8.291674 8.766778 10.410585 8.612627 6.866393 48 H 7.060888 7.545709 8.551019 6.972849 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634786 6.767557 0.000000 19 C 1.383907 2.789598 7.992102 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402605 4.184856 6.871090 4.129556 4.804626 22 C 6.652768 7.247260 1.368387 8.008434 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911413 7.745873 1.475047 9.258597 9.117026 25 C 4.534746 4.152852 7.385257 5.131164 4.785204 26 C 9.126271 9.106657 2.508024 10.487710 10.473743 27 C 8.100026 7.516490 2.484482 9.396017 8.888723 28 C 10.322355 10.101146 3.778898 11.675173 11.479556 29 C 9.423562 8.688063 3.763899 10.701179 10.047563 30 C 10.454804 9.913670 4.266649 11.771453 11.286283 31 C 11.808815 11.139381 5.704548 13.109997 12.500597 32 H 2.766073 3.847365 4.314957 3.986235 4.812355 33 H 4.123165 4.470965 3.661033 5.449162 5.722545 34 H 2.941937 4.209912 4.682408 4.229709 5.209675 35 H 4.550422 3.773941 4.072067 5.566388 4.932697 36 H 3.379800 2.959413 5.335495 4.154852 3.803474 37 H 4.573612 4.590056 4.289788 5.531349 5.540834 38 H 3.962457 2.850667 4.918419 5.012230 4.164726 39 H 3.355144 1.083636 6.547195 3.873198 2.148269 40 H 2.153577 3.872235 8.656959 1.082684 3.413447 41 H 3.839270 2.167378 8.869553 3.400619 1.083205 42 H 3.336155 4.693464 7.096417 3.998028 5.204693 43 H 7.568396 8.282364 2.213758 8.915579 9.545276 44 H 5.408978 4.672095 8.125680 5.877830 5.187691 45 H 9.249607 9.498256 2.735427 10.614458 10.840274 46 H 7.331525 6.551546 2.673655 8.582550 7.912738 47 H 11.258278 11.134486 4.655109 12.620059 12.511600 48 H 9.762797 8.771997 4.633949 10.984692 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838807 0.000000 23 C 4.756393 8.826560 0.000000 24 C 7.935991 2.536607 9.768553 0.000000 25 C 2.091640 7.702873 5.217587 8.164012 0.000000 26 C 9.019661 3.022338 11.072350 1.401398 9.329280 27 C 8.102248 3.766834 9.714424 1.400883 7.982275 28 C 10.096262 4.404154 12.175171 2.421992 10.203772 29 C 9.283246 4.948128 10.949265 2.422092 8.983966 30 C 10.214412 5.202876 12.118759 2.791739 10.046016 31 C 11.476887 6.616594 13.395763 4.229655 11.165148 32 H 4.769644 4.230354 4.839226 5.697246 5.924817 33 H 3.245561 3.817825 6.101949 4.694193 3.888759 34 H 2.642640 4.446236 5.187799 5.973825 4.134748 35 H 6.321469 4.870492 5.692960 4.864233 6.511044 36 H 5.984251 5.798386 4.301777 6.375705 6.461947 37 H 6.875029 4.677481 5.930371 5.330646 7.535834 38 H 3.770724 5.622561 5.056355 5.623923 3.250711 39 H 4.679914 7.217277 3.372181 7.354273 4.237057 40 H 4.581953 8.525235 2.163095 9.987346 5.830081 41 H 5.641210 9.388978 2.141594 9.781052 5.299114 42 H 1.081186 6.863246 4.882253 8.275355 3.152559 43 H 7.558676 1.079931 9.797259 2.941661 8.489009 44 H 3.136003 8.552045 5.751030 8.775875 1.080514 45 H 9.163869 2.726648 11.317427 2.162044 9.695372 46 H 7.457124 4.031384 8.803727 2.146765 7.220788 47 H 10.970530 5.067831 13.169758 3.406303 11.140367 48 H 9.612646 5.890393 11.101025 3.406751 9.088463 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805413 6.152853 8.075670 7.531879 8.391884 33 H 5.793978 4.974079 6.893730 6.218484 7.075121 34 H 7.004485 6.441829 8.237049 7.763178 8.570220 35 H 6.184699 4.663335 7.125241 5.846748 6.979248 36 H 7.651413 6.350101 8.709229 7.585745 8.679468 37 H 6.461341 5.534571 7.555024 6.775353 7.690654 38 H 6.962708 5.268643 7.825769 6.358759 7.562027 39 H 8.745063 6.945768 9.631623 8.025412 9.311102 40 H 11.158252 10.231464 12.394078 11.563463 12.578626 41 H 11.162325 9.422289 12.094411 10.502066 11.793523 42 H 9.289276 8.602897 10.445458 9.838557 10.693869 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947873 8.450153 10.721566 9.342929 10.443898 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400823 3.328654 0.000000 34 H 9.948954 2.561721 1.782501 0.000000 35 H 8.227826 3.061641 4.270752 4.700126 0.000000 36 H 9.964087 2.502123 4.748386 4.521418 1.777446 37 H 9.003250 2.487971 4.909420 4.831387 1.774742 38 H 8.742596 4.038741 2.568720 3.507329 3.451260 39 H 10.468096 4.301953 4.513871 4.670639 3.444752 40 H 13.943663 4.520844 6.127501 4.696106 6.452375 41 H 12.943701 5.786640 6.577091 6.217058 5.483991 42 H 12.003021 4.678382 3.636200 2.534513 6.707318 43 H 6.618760 5.166375 4.632641 5.208073 5.933093 44 H 11.474949 6.864969 4.778418 5.186551 7.124940 45 H 4.587305 6.825600 5.997890 7.008170 6.640112 46 H 4.600529 5.593202 4.470948 5.942195 3.822965 47 H 2.674482 8.950906 7.788140 9.076919 8.139956 48 H 2.673190 8.068385 6.704404 8.303170 6.075080 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964534 4.801582 0.000000 39 H 3.097212 4.633684 2.389004 0.000000 40 H 4.973704 6.199890 5.988072 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297755 42 H 6.204785 6.991360 4.582096 5.345876 4.213206 43 H 6.842570 5.654552 6.600921 8.272236 9.366276 44 H 7.148841 8.296945 3.767694 4.597781 6.605422 45 H 7.951038 6.661113 7.482474 9.248827 11.197191 46 H 5.534211 4.945368 4.347685 5.924006 9.469618 47 H 9.689434 8.460521 8.859900 10.691175 13.301845 48 H 7.841334 7.199081 6.451513 8.004087 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127462 0.000000 43 H 10.431395 7.514611 0.000000 44 H 5.501810 4.169017 9.341494 0.000000 45 H 11.600506 9.311766 2.266639 10.393272 0.000000 46 H 8.400483 8.025088 4.774356 7.657029 4.295509 47 H 13.147512 11.272941 4.702306 11.668672 2.461120 48 H 10.446419 10.258411 6.322361 9.332965 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906018826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000818 -0.000003179 -0.000002006 2 9 0.000000512 -0.000002400 -0.000000121 3 9 -0.000000366 0.000001292 0.000000709 4 8 -0.000000341 0.000001429 0.000000690 5 7 -0.000000018 -0.000001116 0.000003100 6 7 0.000000121 -0.000000216 -0.000001602 7 7 -0.000000339 0.000000056 0.000004031 8 7 -0.000000065 -0.000001168 0.000005401 9 7 -0.000000499 0.000002810 -0.000001215 10 6 -0.000000090 -0.000000002 0.000000314 11 6 0.000000168 -0.000000403 -0.000001546 12 6 0.000000193 -0.000001350 0.000001478 13 6 -0.000000188 0.000000320 0.000000396 14 6 -0.000000050 0.000001018 -0.000002731 15 6 0.000000339 -0.000001083 -0.000001663 16 6 0.000000254 -0.000000844 0.000000128 17 6 -0.000000374 0.000001893 0.000000812 18 6 0.000000346 -0.000001134 -0.000001680 19 6 0.000000136 -0.000000582 0.000000337 20 6 -0.000000521 0.000002260 0.000000768 21 6 0.000000364 -0.000002078 0.000003944 22 6 0.000000693 -0.000002762 -0.000001939 23 6 -0.000000255 0.000000973 0.000000650 24 6 0.000000152 -0.000000317 -0.000001655 25 6 -0.000000347 0.000000145 0.000005235 26 6 0.000000444 -0.000001139 -0.000002036 27 6 -0.000000198 0.000001334 -0.000001186 28 6 0.000000202 -0.000000299 -0.000002084 29 6 -0.000000277 0.000002109 -0.000000925 30 6 -0.000000111 0.000001306 -0.000001447 31 6 -0.000000552 0.000001990 -0.000001232 32 1 0.000000434 -0.000001428 -0.000001904 33 1 0.000000200 -0.000001438 0.000001597 34 1 0.000000503 -0.000002583 0.000001032 35 1 -0.000000279 0.000001999 -0.000002397 36 1 -0.000000141 0.000001477 -0.000002665 37 1 0.000000107 0.000000657 -0.000004017 38 1 -0.000000431 0.000001530 0.000001880 39 1 -0.000000688 0.000002882 0.000000850 40 1 0.000000323 -0.000001584 0.000000145 41 1 -0.000000821 0.000003474 0.000001046 42 1 0.000000451 -0.000003110 0.000003495 43 1 0.000000928 -0.000003721 -0.000002109 44 1 -0.000000620 0.000001043 0.000006235 45 1 0.000000651 -0.000002390 -0.000002478 46 1 -0.000000385 0.000001945 -0.000000788 47 1 0.000000326 -0.000000988 -0.000002272 48 1 -0.000000708 0.000003371 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000051 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -3.23D-11 DEPred=-1.04D-12 R= 3.11D+01 Trust test= 3.11D+01 RLast= 7.85D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.04537839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00001 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00001 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D13 1.96669 0.00000 0.00000 0.00003 0.00003 1.96672 D14 -2.23903 0.00000 0.00000 0.00003 0.00003 -2.23900 D15 -0.16976 0.00000 0.00000 0.00003 0.00003 -0.16974 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00001 -0.00001 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00001 -0.00001 0.12974 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16422 0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91595 0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20573 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99529 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00001 0.00001 1.86189 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17301 0.00000 0.00000 0.00001 0.00001 -0.17300 D68 2.96503 0.00000 0.00000 0.00001 0.00001 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18417 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000026 0.000004 NO Predicted change in Energy=-1.449819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758475 -1.549791 2.613150 2 9 0 -3.555804 -0.925763 1.739887 3 9 0 -6.938363 -0.987054 -1.492539 4 8 0 -0.783355 0.307698 -1.220981 5 7 0 -2.204873 2.004739 0.785048 6 7 0 1.569470 -1.036515 0.238544 7 7 0 -1.995501 2.742847 -0.324618 8 7 0 -3.831028 3.466092 0.764903 9 7 0 8.697595 0.778832 -1.731819 10 6 0 -1.506804 -0.179110 -0.116121 11 6 0 -0.867427 -1.537327 0.291540 12 6 0 -1.388662 0.834263 1.047743 13 6 0 -2.976219 -0.397401 -0.489826 14 6 0 -0.783730 -2.490957 -0.902953 15 6 0 0.499029 -1.348846 0.899823 16 6 0 -3.934697 -0.765120 0.452720 17 6 0 -3.419998 -0.236723 -1.803084 18 6 0 2.669528 -0.932291 1.066358 19 6 0 -5.270008 -0.969404 0.152037 20 6 0 -4.751640 -0.432640 -2.158574 21 6 0 -3.307908 2.438382 1.413204 22 6 0 2.416817 -1.173183 2.389458 23 6 0 -5.651485 -0.795721 -1.169768 24 6 0 3.974358 -0.574141 0.479069 25 6 0 -2.994481 3.608086 -0.292234 26 6 0 5.158465 -0.666099 1.222944 27 6 0 4.034974 -0.132614 -0.849033 28 6 0 6.375825 -0.316978 0.660371 29 6 0 5.247858 0.217518 -1.423037 30 6 0 6.421627 0.126982 -0.666843 31 6 0 7.682342 0.488034 -1.256622 32 1 0 -1.519066 -1.968860 1.058438 33 1 0 -0.344488 1.144778 1.133281 34 1 0 -1.720143 0.407364 1.994154 35 1 0 -0.125942 -2.073316 -1.665886 36 1 0 -1.773980 -2.651243 -1.335303 37 1 0 -0.383429 -3.454999 -0.582207 38 1 0 -1.027227 1.242311 -1.341126 39 1 0 -2.694805 0.040862 -2.558932 40 1 0 -5.980317 -1.250605 0.919234 41 1 0 -5.092967 -0.308927 -3.179125 42 1 0 -3.676093 1.985256 2.323193 43 1 0 3.096196 -1.142925 3.228374 44 1 0 -3.115911 4.364876 -1.053834 45 1 0 5.135622 -1.024037 2.246409 46 1 0 3.118263 -0.065532 -1.422777 47 1 0 7.289895 -0.391349 1.238478 48 1 0 5.291609 0.561368 -2.450338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445785 0.000000 3 F 8.741548 4.679107 0.000000 4 O 4.530791 4.239651 6.295574 0.000000 5 N 4.975748 3.365201 6.045176 2.987443 0.000000 6 N 2.561234 5.341791 8.682299 3.077808 4.877864 7 N 5.885712 4.489479 6.301434 2.864038 1.349073 8 N 7.045469 4.507188 5.880653 4.817417 2.186399 9 N 9.345099 12.849287 15.737178 9.506383 11.256166 10 C 3.802523 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114336 6.351535 2.387238 3.818186 12 C 3.569931 2.876328 6.369412 2.406403 1.450939 13 C 4.990431 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137491 6.363084 2.816667 5.008022 15 C 1.744472 4.162496 7.821066 2.981015 4.309384 16 C 5.225804 1.351358 3.585428 3.726013 3.282507 17 C 6.219880 3.611906 3.610862 2.754474 3.633059 18 C 2.534955 6.261665 9.942963 4.323412 5.697812 19 C 6.537319 2.337022 2.342722 4.862739 4.317556 20 C 7.374195 4.107456 2.352177 4.144209 4.592576 21 C 5.820727 3.389049 5.775565 4.225176 1.341384 22 C 1.715217 6.012932 10.130347 5.046719 5.833809 23 C 7.481088 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643078 11.097081 5.128707 6.702771 25 C 7.009254 5.000039 6.173350 4.079732 2.086802 26 C 4.698244 8.733450 12.402020 6.498175 7.844991 27 C 4.972982 8.059250 11.025348 4.852681 6.795159 28 C 6.073532 10.008657 13.503763 7.428563 8.890123 29 C 6.290370 9.424205 12.245807 6.035270 7.975775 30 C 6.755828 10.317449 13.431760 7.228519 8.947092 31 C 8.189494 11.716391 14.696821 8.467693 10.209106 32 H 2.789255 2.387619 6.069613 3.304502 4.041604 33 H 3.266074 3.868806 7.410723 2.536899 2.078901 34 H 3.218254 2.282878 6.428938 3.350313 2.061191 35 H 4.400730 4.967910 6.900659 2.509853 5.192260 36 H 4.818383 3.950820 5.428177 3.122457 5.134173 37 H 3.891538 4.674732 7.063046 3.837429 5.915724 38 H 5.159541 4.537278 6.319376 0.973350 2.547305 39 H 6.419171 4.489492 4.494618 2.348395 3.908843 40 H 6.954868 2.580166 2.608440 5.832431 4.986908 41 H 8.326438 5.190380 2.590350 4.773607 5.422990 42 H 5.678559 2.971321 5.834110 4.872710 2.128557 43 H 2.451321 6.819959 11.090702 6.078813 6.631663 44 H 7.964981 5.999104 6.591414 4.682889 3.127575 45 H 4.423837 8.706728 12.639708 6.987889 8.074152 46 H 4.905134 7.435430 10.099000 3.924620 6.123422 47 H 6.774302 10.870428 14.500229 8.468469 9.802931 48 H 7.116545 9.901831 12.364756 6.203293 8.291458 6 7 8 9 10 6 N 0.000000 7 N 5.225873 0.000000 8 N 7.050951 2.253730 0.000000 9 N 7.614984 10.962658 13.054554 0.000000 10 C 3.213159 2.969870 4.411998 10.375832 0.000000 11 C 2.488391 4.469014 5.834484 10.047299 1.555552 12 C 3.592375 2.427822 3.601622 10.462390 1.547728 13 C 4.647825 3.293972 4.151099 11.798474 1.531824 14 C 2.992652 5.403292 6.895956 10.063501 2.546876 15 C 1.296412 4.946098 6.476977 8.869556 2.534520 16 C 5.515014 4.082960 4.243980 12.912427 2.561572 17 C 5.450019 3.618410 4.524859 12.160283 2.551367 18 C 1.380676 6.099504 7.854545 6.862603 4.405371 19 C 6.840355 4.972967 4.703179 14.202083 3.854631 20 C 6.787287 4.587310 4.959270 13.510429 3.842506 21 C 6.102749 2.198893 1.322927 12.521077 3.526199 22 C 2.315838 6.493846 7.949693 7.761666 4.760347 23 C 7.360945 5.157708 5.021959 14.446148 4.320736 24 C 2.460718 6.876594 8.793705 5.387719 5.527517 25 C 6.533276 1.321987 1.355548 12.115351 4.072721 26 C 3.739939 8.074348 9.904332 4.831552 6.815869 27 C 2.842283 6.701487 8.799402 4.832191 5.590226 28 C 4.878188 8.967264 10.885880 3.509129 7.921981 29 C 4.226581 7.749197 9.887693 3.508718 6.891357 30 C 5.071182 8.820880 10.877338 2.595980 7.953427 31 C 6.475105 9.980655 12.062881 1.158064 9.283654 32 H 3.328745 4.933560 5.913547 10.941457 2.140781 33 H 3.036746 2.721238 4.204779 9.492206 2.159784 34 H 3.998563 3.302575 3.914423 11.070236 2.200620 35 H 2.752495 5.337572 7.093761 9.273289 2.810083 36 H 4.032741 5.492428 6.787054 11.026174 2.769337 37 H 3.215044 6.409245 7.848704 10.085233 3.494375 38 H 3.798848 2.054860 4.152331 9.743696 1.936768 39 H 5.212548 3.575180 4.906229 11.446199 2.725263 40 H 7.583433 5.776987 5.185605 15.052833 4.715123 41 H 7.523159 5.201522 5.603448 13.908900 4.717988 42 H 6.402561 3.226334 2.155260 13.076954 3.916701 43 H 3.358764 7.324503 8.677451 7.724787 5.770805 44 H 7.266228 2.101917 2.151048 12.364396 4.910839 45 H 4.092569 8.464781 10.136910 5.635981 7.100513 46 H 2.470133 5.936627 8.096355 5.651318 4.807442 47 H 5.842891 9.923963 11.780452 3.489070 8.902915 48 H 4.861856 7.898070 10.099391 3.487735 7.226015 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902338 3.059520 0.000000 15 C 1.507560 2.889848 3.861828 2.489957 0.000000 16 C 3.167084 3.065024 1.393660 3.839916 4.494281 17 C 3.548892 3.660677 1.395495 3.583534 4.888895 18 C 3.671031 4.426055 5.880670 4.269967 2.216375 19 C 4.441252 4.372683 2.449622 4.853331 5.829661 20 C 4.723399 4.816133 2.436818 4.643012 6.145140 21 C 4.797952 2.527898 3.431210 6.002869 5.394388 22 C 3.914093 4.506851 6.162544 4.777028 2.434704 23 C 5.056936 5.074038 2.788912 5.161400 6.512908 24 C 4.940221 5.573955 7.020008 5.312587 3.585403 25 C 5.598252 3.473945 4.010399 6.516036 6.180355 26 C 6.159378 6.719126 8.317383 6.569569 4.720265 27 C 5.225674 5.826529 7.025381 5.365129 4.128029 28 C 7.354590 7.858922 9.422852 7.643912 5.971501 29 C 6.589079 7.108341 8.299665 6.632223 5.513669 30 C 7.537820 8.027494 9.414129 7.669845 6.301562 31 C 8.921741 9.365527 10.722728 8.981863 7.721682 32 H 1.094982 2.806174 2.643842 2.158786 2.117140 33 H 2.859315 1.092719 3.455257 4.190197 2.642761 34 H 2.721736 1.089870 2.897504 4.203613 3.034232 35 H 2.160695 4.172800 3.509400 1.090494 2.738304 36 H 2.170084 4.239827 2.690728 1.092343 3.443631 37 H 2.162210 4.697339 4.009988 1.092015 2.722320 38 H 3.227619 2.450272 2.685505 3.766773 3.750387 39 H 3.735663 3.917091 2.133652 3.578349 4.908650 40 H 5.159249 5.044451 3.426079 5.644763 6.480120 41 H 5.604433 5.735432 3.423563 5.339639 6.999262 42 H 4.942146 2.860752 3.752326 6.229788 5.529364 43 H 4.948824 5.364547 7.159262 5.825708 3.494257 44 H 6.457686 4.457045 4.797593 7.243223 7.037840 45 H 6.334160 6.888858 8.583800 6.863605 4.839090 46 H 4.581571 5.217804 6.174403 4.623685 3.728506 47 H 8.291675 8.766747 10.410580 8.612637 6.866393 48 H 7.060888 7.545665 8.551013 6.972864 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634779 6.767558 0.000000 19 C 1.383907 2.789598 7.992096 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402620 4.184885 6.871061 4.129575 4.804657 22 C 6.652759 7.247260 1.368387 8.008425 8.521723 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911405 7.745875 1.475047 9.258591 9.117030 25 C 4.534743 4.152866 7.385242 5.131161 4.785217 26 C 9.126261 9.106660 2.508024 10.487702 10.473746 27 C 8.100017 7.516493 2.484482 9.396013 8.888729 28 C 10.322345 10.101149 3.778898 11.675166 11.479560 29 C 9.423553 8.688066 3.763899 10.701175 10.047570 30 C 10.454794 9.913673 4.266649 11.771447 11.286289 31 C 11.808804 11.139383 5.704548 13.109990 12.500603 32 H 2.766073 3.847356 4.314957 3.986232 4.812346 33 H 4.123163 4.470968 3.661009 5.449161 5.722547 34 H 2.941936 4.209914 4.682381 4.229708 5.209677 35 H 4.550438 3.773951 4.072070 5.566407 4.932712 36 H 3.379820 2.959409 5.335498 4.154874 3.803477 37 H 4.573623 4.590054 4.289799 5.531361 5.540835 38 H 3.962454 2.850667 4.918422 5.012226 4.164725 39 H 3.355143 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839271 2.167378 8.869558 3.400619 1.083205 42 H 3.336183 4.693500 7.096381 3.998062 5.204734 43 H 7.568384 8.282364 2.213757 8.915567 9.545273 44 H 5.408972 4.672105 8.125670 5.877822 5.187698 45 H 9.249597 9.498258 2.735426 10.614449 10.840276 46 H 7.331518 6.551550 2.673655 8.582548 7.912745 47 H 11.258268 11.134488 4.655109 12.620051 12.511604 48 H 9.762788 8.772000 4.633949 10.984688 10.096535 21 22 23 24 25 21 C 0.000000 22 C 6.838782 0.000000 23 C 4.756419 8.826554 0.000000 24 C 7.935950 2.536607 9.768553 0.000000 25 C 2.091641 7.702866 5.217591 8.163985 0.000000 26 C 9.019616 3.022337 11.072348 1.401398 9.329253 27 C 8.102200 3.766834 9.714426 1.400883 7.982237 28 C 10.096209 4.404154 12.175171 2.421992 10.203735 29 C 9.283190 4.948127 10.949268 2.422092 8.983920 30 C 10.214353 5.202875 12.118760 2.791740 10.045970 31 C 11.476821 6.616592 13.395765 4.229655 11.165095 32 H 4.769654 4.230353 4.839220 5.697247 5.924820 33 H 3.245555 3.817817 6.101950 4.694157 3.888759 34 H 2.642638 4.446215 5.187800 5.973792 4.134747 35 H 6.321481 4.870490 5.692979 4.864239 6.511050 36 H 5.984272 5.798387 4.301792 6.375711 6.461952 37 H 6.875041 4.677484 5.930380 5.330663 7.535838 38 H 3.770732 5.622571 5.056352 5.623919 3.250716 39 H 4.679943 7.217281 3.372181 7.354279 4.237076 40 H 4.581966 8.525222 2.163095 9.987338 5.830073 41 H 5.641244 9.388978 2.141594 9.781059 5.299130 42 H 1.081186 6.863212 4.882293 8.275308 3.152559 43 H 7.558647 1.079931 9.797250 2.941660 8.489001 44 H 3.136003 8.552043 5.751029 8.775854 1.080514 45 H 9.163830 2.726648 11.317424 2.162043 9.695353 46 H 7.457080 4.031384 8.803731 2.146765 7.220751 47 H 10.970475 5.067831 13.169756 3.406303 11.140330 48 H 9.612586 5.890392 11.101029 3.406751 9.088410 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428700 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721589 3.722180 2.455584 2.455115 1.437915 32 H 6.805415 6.152853 8.075671 7.531880 8.391886 33 H 5.793946 4.974032 6.893691 6.218433 7.075074 34 H 7.004452 6.441791 8.237011 7.763136 8.570178 35 H 6.184703 4.663346 7.125248 5.846761 6.979259 36 H 7.651420 6.350110 8.709238 7.585756 8.679478 37 H 6.461356 5.534594 7.555044 6.775380 7.690679 38 H 6.962706 5.268630 7.825762 6.358742 7.562013 39 H 8.745069 6.945774 9.631629 8.025419 9.311109 40 H 11.158242 10.231458 12.394068 11.563457 12.578617 41 H 11.162332 9.422300 12.094420 10.502078 11.793535 42 H 9.289222 8.602845 10.445396 9.838497 10.693804 43 H 2.915830 4.304332 4.246504 5.302460 5.276729 44 H 9.947851 8.450120 10.721535 9.342886 10.443857 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409329 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400771 3.328659 0.000000 34 H 9.948909 2.561725 1.782501 0.000000 35 H 8.227838 3.061641 4.270741 4.700122 0.000000 36 H 9.964100 2.502124 4.748382 4.521423 1.777446 37 H 9.003278 2.487970 4.909416 4.831386 1.774742 38 H 8.742579 4.038741 2.568722 3.507330 3.451256 39 H 10.468102 4.301943 4.513874 4.670641 3.444755 40 H 13.943654 4.520844 6.127499 4.696104 6.452396 41 H 12.943713 5.786630 6.577094 6.217060 5.484004 42 H 12.002950 4.678398 3.636191 2.534512 6.707334 43 H 6.618758 5.166374 4.632634 5.208053 5.933092 44 H 11.474899 6.864970 4.778420 5.186550 7.124945 45 H 4.587305 6.825602 5.997868 7.008143 6.640113 46 H 4.600528 5.593202 4.470898 5.942157 3.822979 47 H 2.674482 8.950908 7.788104 9.076882 8.139962 48 H 2.673190 8.068386 6.704348 8.303126 6.075095 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964523 4.801579 0.000000 39 H 3.097195 4.633676 2.389006 0.000000 40 H 4.973731 6.199906 5.988068 4.955817 0.000000 41 H 4.461143 6.230690 4.723857 2.501635 4.297755 42 H 6.204817 6.991378 4.582105 5.345909 4.213235 43 H 6.842571 5.654555 6.600931 8.272240 9.366259 44 H 7.148841 8.296948 3.767698 4.597798 6.605410 45 H 7.951042 6.661124 7.482476 9.248833 11.197180 46 H 5.534221 4.945392 4.347668 5.924013 9.469614 47 H 9.689443 8.460541 8.859894 10.691182 13.301833 48 H 7.841347 7.199110 6.451490 8.004094 11.903511 41 42 43 44 45 41 H 0.000000 42 H 6.127505 0.000000 43 H 10.431394 7.514570 0.000000 44 H 5.501822 4.169017 9.341491 0.000000 45 H 11.600511 9.311717 2.266639 10.393257 0.000000 46 H 8.400495 8.025042 4.774355 7.656995 4.295509 47 H 13.147521 11.272877 4.702305 11.668641 2.461120 48 H 10.446433 10.258349 6.322359 9.332914 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911874335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1473. 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 3.33D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000876 -0.000003147 -0.000001938 2 9 0.000000614 -0.000002435 0.000000017 3 9 -0.000000216 0.000001268 0.000000745 4 8 -0.000000366 0.000001368 0.000000685 5 7 0.000000267 -0.000001160 0.000003381 6 7 -0.000000050 -0.000000156 -0.000001602 7 7 -0.000000309 0.000000526 0.000003960 8 7 -0.000000040 -0.000001323 0.000005398 9 7 -0.000000617 0.000002644 -0.000001171 10 6 0.000000021 0.000000062 0.000000146 11 6 0.000000308 -0.000000565 -0.000001587 12 6 0.000000167 -0.000001599 0.000001508 13 6 0.000000208 0.000000394 0.000000435 14 6 -0.000000031 0.000001107 -0.000002690 15 6 0.000000453 -0.000001074 -0.000001709 16 6 -0.000000024 -0.000000913 0.000000207 17 6 -0.000000575 0.000001936 0.000000534 18 6 0.000000345 -0.000001155 -0.000001821 19 6 0.000000050 -0.000000632 0.000000280 20 6 -0.000000538 0.000002247 0.000000892 21 6 -0.000000192 -0.000001856 0.000003809 22 6 0.000000605 -0.000002744 -0.000001910 23 6 -0.000000272 0.000001012 0.000000551 24 6 0.000000279 -0.000000290 -0.000001579 25 6 -0.000000357 0.000000034 0.000005181 26 6 0.000000323 -0.000001123 -0.000002041 27 6 -0.000000212 0.000001323 -0.000001091 28 6 0.000000147 -0.000000454 -0.000001772 29 6 -0.000000573 0.000002164 -0.000001171 30 6 -0.000000366 0.000001206 -0.000001333 31 6 0.000000063 0.000002290 -0.000001512 32 1 0.000000390 -0.000001438 -0.000001872 33 1 0.000000233 -0.000001438 0.000001544 34 1 0.000000504 -0.000002559 0.000001126 35 1 -0.000000310 0.000001978 -0.000002375 36 1 -0.000000186 0.000001477 -0.000002685 37 1 0.000000091 0.000000647 -0.000004004 38 1 -0.000000486 0.000001508 0.000001917 39 1 -0.000000685 0.000002929 0.000000850 40 1 0.000000336 -0.000001600 0.000000118 41 1 -0.000000785 0.000003476 0.000001082 42 1 0.000000544 -0.000003140 0.000003455 43 1 0.000000934 -0.000003770 -0.000002052 44 1 -0.000000601 0.000001026 0.000006281 45 1 0.000000678 -0.000002365 -0.000002510 46 1 -0.000000365 0.000001952 -0.000000798 47 1 0.000000385 -0.000000989 -0.000002268 48 1 -0.000000661 0.000003356 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006281 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000066 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 1.96D-11 DEPred=-1.45D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-6.45701858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82199 D7 1.29999 0.00000 0.00000 0.00000 0.00000 1.30000 D8 3.02899 -0.00000 0.00000 -0.00002 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00001 -0.00001 -1.01977 D11 1.05771 -0.00000 0.00000 -0.00001 -0.00001 1.05770 D12 3.12697 -0.00000 0.00000 -0.00001 -0.00001 3.12696 D13 1.96672 -0.00000 0.00000 -0.00003 -0.00003 1.96669 D14 -2.23900 -0.00000 0.00000 -0.00004 -0.00004 -2.23903 D15 -0.16974 -0.00000 0.00000 -0.00004 -0.00004 -0.16977 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00002 0.00002 -3.01910 D19 0.12974 0.00000 0.00000 0.00002 0.00002 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20722 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16423 -0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00001 -0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 0.00000 -0.00001 -0.00001 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18183 -0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 0.00000 -0.00001 -0.00001 -1.28326 D65 -2.25644 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 0.00000 -0.00001 -0.00001 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00001 -0.00001 2.96504 D69 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19219 0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.650187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549771 2.613158 2 9 0 -3.555808 -0.925781 1.739883 3 9 0 -6.938350 -0.987066 -1.492562 4 8 0 -0.783351 0.307718 -1.220962 5 7 0 -2.204891 2.004744 0.785065 6 7 0 1.569474 -1.036503 0.238549 7 7 0 -1.995506 2.742865 -0.324590 8 7 0 -3.831076 3.466065 0.764888 9 7 0 8.697607 0.778782 -1.731844 10 6 0 -1.506804 -0.179098 -0.116109 11 6 0 -0.867423 -1.537314 0.291550 12 6 0 -1.388675 0.834271 1.047760 13 6 0 -2.976215 -0.397394 -0.489823 14 6 0 -0.783725 -2.490942 -0.902944 15 6 0 0.499034 -1.348830 0.899830 16 6 0 -3.934696 -0.765130 0.452714 17 6 0 -3.419990 -0.236706 -1.803082 18 6 0 2.669535 -0.932280 1.066360 19 6 0 -5.270004 -0.969420 0.152022 20 6 0 -4.751628 -0.432628 -2.158580 21 6 0 -3.307952 2.438360 1.413193 22 6 0 2.416825 -1.173166 2.389461 23 6 0 -5.651475 -0.795726 -1.169783 24 6 0 3.974366 -0.574139 0.479066 25 6 0 -2.994504 3.608084 -0.292226 26 6 0 5.158473 -0.666095 1.222941 27 6 0 4.034982 -0.132625 -0.849040 28 6 0 6.375833 -0.316986 0.660362 29 6 0 5.247866 0.217495 -1.423050 30 6 0 6.421636 0.126960 -0.666857 31 6 0 7.682353 0.487997 -1.256642 32 1 0 -1.519059 -1.968849 1.058448 33 1 0 -0.344503 1.144792 1.133305 34 1 0 -1.720159 0.407368 1.994169 35 1 0 -0.125941 -2.073299 -1.665879 36 1 0 -1.773976 -2.651232 -1.335292 37 1 0 -0.383420 -3.454983 -0.582200 38 1 0 -1.027225 1.242332 -1.341102 39 1 0 -2.694795 0.040892 -2.558924 40 1 0 -5.980315 -1.250634 0.919213 41 1 0 -5.092951 -0.308908 -3.179132 42 1 0 -3.676151 1.985219 2.323169 43 1 0 3.096206 -1.142911 3.228376 44 1 0 -3.115929 4.364878 -1.053823 45 1 0 5.135630 -1.024022 2.246409 46 1 0 3.118270 -0.065545 -1.422784 47 1 0 7.289904 -0.391356 1.238469 48 1 0 5.291617 0.561334 -2.450355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445794 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530783 4.239651 6.295573 0.000000 5 N 4.975750 3.365209 6.045175 2.987443 0.000000 6 N 2.561234 5.341795 8.682295 3.077806 4.877878 7 N 5.885707 4.489494 6.301448 2.864043 1.349073 8 N 7.045478 4.507183 5.880613 4.817404 2.186399 9 N 9.345100 12.849303 15.737173 9.506391 11.256211 10 C 3.802522 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114330 6.351534 2.387238 3.818187 12 C 3.569932 2.876331 6.369411 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416692 2.826756 14 C 3.953124 4.137475 6.363073 2.816672 5.008022 15 C 1.744473 4.162499 7.821067 2.981011 4.309390 16 C 5.225812 1.351358 3.585428 3.726012 3.282512 17 C 6.219884 3.611906 3.610861 2.754474 3.633052 18 C 2.534955 6.261674 9.942964 4.323408 5.697830 19 C 6.537328 2.337023 2.342722 4.862739 4.317559 20 C 7.374200 4.107457 2.352176 4.144209 4.592570 21 C 5.820739 3.389041 5.775529 4.225165 1.341385 22 C 1.715217 6.012944 10.130352 5.046712 5.833821 23 C 7.481096 3.588160 1.340464 4.991878 4.852114 24 C 3.980968 7.643090 11.097080 5.128707 6.702797 25 C 7.009254 5.000046 6.173340 4.079726 2.086802 26 C 4.698244 8.733462 12.402020 6.498173 7.845014 27 C 4.972983 8.059262 11.025343 4.852686 6.795194 28 C 6.073532 10.008671 13.503761 7.428564 8.890152 29 C 6.290370 9.424218 12.245801 6.035276 7.975814 30 C 6.755829 10.317463 13.431756 7.228523 8.947129 31 C 8.189495 11.716407 14.696817 8.467699 10.209147 32 H 2.789256 2.387612 6.069618 3.304503 4.041602 33 H 3.266070 3.868809 7.410722 2.536898 2.078901 34 H 3.218262 2.282883 6.428938 3.350314 2.061191 35 H 4.400733 4.967896 6.900642 2.509857 5.192263 36 H 4.818384 3.950798 5.428162 3.122466 5.134171 37 H 3.891541 4.674716 7.063036 3.837432 5.915724 38 H 5.159532 4.537280 6.319379 0.973350 2.547303 39 H 6.419173 4.489492 4.494617 2.348395 3.908834 40 H 6.954879 2.580167 2.608439 5.832431 4.986914 41 H 8.326443 5.190380 2.590350 4.773606 5.422982 42 H 5.678576 2.971301 5.834057 4.872696 2.128557 43 H 2.451321 6.819974 11.090710 6.078807 6.631676 44 H 7.964979 5.999113 6.591410 4.682884 3.127576 45 H 4.423837 8.706739 12.639710 6.987885 8.074169 46 H 4.905135 7.435441 10.098994 3.924628 6.123458 47 H 6.774301 10.870442 14.500228 8.468468 9.802959 48 H 7.116546 9.901845 12.364749 6.203303 8.291502 6 7 8 9 10 6 N 0.000000 7 N 5.225881 0.000000 8 N 7.050964 2.253730 0.000000 9 N 7.614985 10.962694 13.054618 0.000000 10 C 3.213162 2.969876 4.411985 10.375844 0.000000 11 C 2.488390 4.469019 5.834474 10.047299 1.555552 12 C 3.592390 2.427822 3.601621 10.462426 1.547729 13 C 4.647825 3.293982 4.151073 11.798480 1.531824 14 C 2.992648 5.403299 6.895937 10.063490 2.546875 15 C 1.296411 4.946100 6.476980 8.869557 2.534520 16 C 5.515015 4.082975 4.243960 12.912437 2.561572 17 C 5.450016 3.618416 4.524818 12.160281 2.551367 18 C 1.380677 6.099511 7.854569 6.862604 4.405374 19 C 6.840354 4.972983 4.703153 14.202089 3.854631 20 C 6.787284 4.587318 4.959223 13.510423 3.842505 21 C 6.102766 2.198893 1.322927 12.521139 3.526186 22 C 2.315838 6.493847 7.949715 7.761667 4.760349 23 C 7.360943 5.157721 5.021919 14.446147 4.320736 24 C 2.460718 6.876609 8.793739 5.387720 5.527523 25 C 6.533285 1.321987 1.355548 12.115400 4.072716 26 C 3.739939 8.074359 9.904370 4.831552 6.815874 27 C 2.842283 6.701513 8.799443 4.832192 5.590236 28 C 4.878189 8.967282 10.885926 3.509129 7.921988 29 C 4.226581 7.749228 9.887743 3.508720 6.891368 30 C 5.071182 8.820906 10.877390 2.595980 7.953437 31 C 6.475106 9.980687 12.062940 1.158064 9.283666 32 H 3.328744 4.933564 5.913535 10.941456 2.140781 33 H 3.036766 2.721232 4.204786 9.492250 2.159784 34 H 3.998581 3.302576 3.914426 11.070274 2.200621 35 H 2.752493 5.337580 7.093744 9.273279 2.810083 36 H 4.032738 5.492438 6.787027 11.026164 2.769338 37 H 3.215038 6.409252 7.848687 10.085212 3.494375 38 H 3.798846 2.054863 4.152320 9.743712 1.936768 39 H 5.212545 3.575180 4.906187 11.446195 2.725264 40 H 7.583434 5.777005 5.185585 15.052841 4.715123 41 H 7.523154 5.201528 5.603396 13.908890 4.717988 42 H 6.402580 3.226333 2.155260 13.077023 3.916684 43 H 3.358764 7.324503 8.677480 7.724790 5.770807 44 H 7.266233 2.101917 2.151048 12.364443 4.910836 45 H 4.092570 8.464785 10.136942 5.635981 7.100516 46 H 2.470132 5.936658 8.096393 5.651319 4.807453 47 H 5.842892 9.923978 11.780500 3.489069 8.902922 48 H 4.861855 7.898109 10.099444 3.487737 7.226028 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902340 3.059514 0.000000 15 C 1.507560 2.889855 3.861829 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839902 4.494283 17 C 3.548895 3.660674 1.395495 3.583534 4.888896 18 C 3.671031 4.426072 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853317 5.829663 20 C 4.723401 4.816130 2.436818 4.643009 6.145141 21 C 4.797942 2.527898 3.431184 6.002852 5.394395 22 C 3.914093 4.506861 6.162547 4.777027 2.434704 23 C 5.056936 5.074037 2.788912 5.161390 6.512909 24 C 4.940221 5.573979 7.020011 5.312581 3.585404 25 C 5.598249 3.473944 4.010391 6.516030 6.180357 26 C 6.159378 6.719147 8.317386 6.569564 4.720265 27 C 5.225674 5.826559 7.025384 5.365119 4.128029 28 C 7.354589 7.858948 9.422855 7.643906 5.971501 29 C 6.589079 7.108375 8.299669 6.632212 5.513669 30 C 7.537820 8.027525 9.414133 7.669836 6.301561 31 C 8.921741 9.365561 10.722733 8.981853 7.721683 32 H 1.094982 2.806171 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190202 2.642767 34 H 2.721738 1.089870 2.897505 4.203614 3.034242 35 H 2.160695 4.172804 3.509391 1.090494 2.738304 36 H 2.170084 4.239826 2.690721 1.092343 3.443631 37 H 2.162210 4.697341 4.009984 1.092015 2.722319 38 H 3.227618 2.450270 2.685506 3.766778 3.750382 39 H 3.735669 3.917088 2.133652 3.578358 4.908651 40 H 5.159246 5.044454 3.426079 5.644747 6.480122 41 H 5.604436 5.735428 3.423563 5.339638 6.999262 42 H 4.942132 2.860751 3.752291 6.229764 5.529372 43 H 4.948823 5.364558 7.159266 5.825706 3.494256 44 H 6.457684 4.457044 4.797588 7.243219 7.037839 45 H 6.334161 6.888873 8.583802 6.863603 4.839091 46 H 4.581571 5.217836 6.174406 4.623673 3.728505 47 H 8.291674 8.766771 10.410583 8.612631 6.866393 48 H 7.060888 7.545702 8.551017 6.972852 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402598 4.184849 6.871089 4.129547 4.804617 22 C 6.652767 7.247260 1.368387 8.008433 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745873 1.475047 9.258595 9.117026 25 C 4.534743 4.152847 7.385256 5.131160 4.785198 26 C 9.126268 9.106657 2.508024 10.487708 10.473743 27 C 8.100024 7.516490 2.484482 9.396016 8.888724 28 C 10.322353 10.101146 3.778898 11.675171 11.479556 29 C 9.423560 8.688063 3.763899 10.701178 10.047564 30 C 10.454801 9.913670 4.266649 11.771451 11.286284 31 C 11.808813 11.139381 5.704549 13.109995 12.500597 32 H 2.766072 3.847364 4.314957 3.986234 4.812354 33 H 4.123165 4.470964 3.661030 5.449162 5.722544 34 H 2.941939 4.209913 4.682403 4.229710 5.209676 35 H 4.550424 3.773944 4.072068 5.566391 4.932701 36 H 3.379801 2.959412 5.335495 4.154854 3.803474 37 H 4.573611 4.590056 4.289792 5.531348 5.540834 38 H 3.962457 2.850667 4.918419 5.012230 4.164726 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336146 4.693455 7.096415 3.998017 5.204683 43 H 7.568394 8.282365 2.213758 8.915577 9.545276 44 H 5.408975 4.672090 8.125679 5.877826 5.187684 45 H 9.249604 9.498256 2.735427 10.614456 10.840275 46 H 7.331523 6.551547 2.673655 8.582549 7.912739 47 H 11.258276 11.134486 4.655109 12.620057 12.511601 48 H 9.762795 8.771997 4.633949 10.984691 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838808 0.000000 23 C 4.756383 8.826559 0.000000 24 C 7.935987 2.536607 9.768552 0.000000 25 C 2.091640 7.702876 5.217580 8.164008 0.000000 26 C 9.019656 3.022337 11.072349 1.401398 9.329275 27 C 8.102243 3.766835 9.714424 1.400883 7.982269 28 C 10.096256 4.404154 12.175171 2.421992 10.203765 29 C 9.283240 4.948128 10.949265 2.422092 8.983959 30 C 10.214405 5.202876 12.118758 2.791740 10.046008 31 C 11.476879 6.616594 13.395763 4.229656 11.165139 32 H 4.769641 4.230353 4.839225 5.697246 5.924816 33 H 3.245564 3.817826 6.101948 4.694186 3.888759 34 H 2.642640 4.446233 5.187800 5.973818 4.134748 35 H 6.321467 4.870491 5.692964 4.864235 6.511043 36 H 5.984246 5.798385 4.301778 6.375707 6.461943 37 H 6.875025 4.677481 5.930372 5.330652 7.535832 38 H 3.770722 5.622563 5.056355 5.623921 3.250709 39 H 4.679907 7.217279 3.372181 7.354274 4.237052 40 H 4.581944 8.525233 2.163095 9.987344 5.830077 41 H 5.641201 9.388978 2.141594 9.781053 5.299107 42 H 1.081186 6.863247 4.882241 8.275351 3.152559 43 H 7.558679 1.079931 9.797258 2.941661 8.489013 44 H 3.136003 8.552047 5.751024 8.775871 1.080514 45 H 9.163865 2.726648 11.317426 2.162044 9.695368 46 H 7.457120 4.031384 8.803727 2.146765 7.220784 47 H 10.970523 5.067831 13.169757 3.406303 11.140359 48 H 9.612639 5.890394 11.101025 3.406752 9.088455 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391885 33 H 5.793971 4.974071 6.893722 6.218475 7.075112 34 H 7.004477 6.441822 8.237040 7.763170 8.570211 35 H 6.184701 4.663337 7.125244 5.846751 6.979251 36 H 7.651416 6.350103 8.709232 7.585747 8.679470 37 H 6.461347 5.534577 7.555031 6.775360 7.690661 38 H 6.962706 5.268640 7.825765 6.358755 7.562023 39 H 8.745065 6.945769 9.631624 8.025413 9.311103 40 H 11.158250 10.231463 12.394076 11.563462 12.578624 41 H 11.162326 9.422291 12.094412 10.502067 11.793525 42 H 9.289271 8.602892 10.445452 9.838551 10.693862 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947868 8.450148 10.721560 9.342921 10.443890 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400813 3.328655 0.000000 34 H 9.948945 2.561722 1.782501 0.000000 35 H 8.227829 3.061641 4.270750 4.700126 0.000000 36 H 9.964091 2.502123 4.748385 4.521419 1.777446 37 H 9.003259 2.487970 4.909420 4.831387 1.774742 38 H 8.742592 4.038741 2.568718 3.507329 3.451261 39 H 10.468097 4.301953 4.513870 4.670640 3.444756 40 H 13.943661 4.520844 6.127502 4.696108 6.452378 41 H 12.943703 5.786640 6.577090 6.217059 5.483995 42 H 12.003014 4.678378 3.636203 2.534514 6.707314 43 H 6.618761 5.166374 4.632643 5.208071 5.933092 44 H 11.474940 6.864968 4.778418 5.186551 7.124939 45 H 4.587305 6.825601 5.997885 7.008163 6.640114 46 H 4.600529 5.593201 4.470940 5.942189 3.822966 47 H 2.674482 8.950907 7.788132 9.076910 8.139959 48 H 2.673191 8.068385 6.704394 8.303162 6.075082 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964532 4.801582 0.000000 39 H 3.097211 4.633685 2.389004 0.000000 40 H 4.973707 6.199890 5.988072 4.955817 0.000000 41 H 4.461146 6.230693 4.723858 2.501634 4.297754 42 H 6.204779 6.991355 4.582093 5.345869 4.213195 43 H 6.842570 5.654552 6.600923 8.272238 9.366273 44 H 7.148836 8.296943 3.767693 4.597776 6.605418 45 H 7.951040 6.661120 7.482471 9.248829 11.197189 46 H 5.534212 4.945372 4.347683 5.924008 9.469617 47 H 9.689438 8.460529 8.859896 10.691176 13.301842 48 H 7.841336 7.199087 6.451509 8.004088 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127452 0.000000 43 H 10.431395 7.514613 0.000000 44 H 5.501803 4.169017 9.341498 0.000000 45 H 11.600507 9.311762 2.266637 10.393268 0.000000 46 H 8.400485 8.025083 4.774357 7.657025 4.295509 47 H 13.147513 11.272935 4.702305 11.668665 2.461119 48 H 10.446421 10.258404 6.322362 9.332957 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909198970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000645 -0.000003140 -0.000002070 2 9 0.000000438 -0.000002404 -0.000000248 3 9 -0.000000421 0.000001268 0.000000680 4 8 -0.000000298 0.000001475 0.000000674 5 7 -0.000000082 -0.000001095 0.000002840 6 7 0.000000362 -0.000000194 -0.000001425 7 7 -0.000000396 -0.000000022 0.000003973 8 7 -0.000000106 -0.000001125 0.000005324 9 7 -0.000000477 0.000002804 -0.000001241 10 6 -0.000000086 -0.000000023 0.000000385 11 6 0.000000116 -0.000000312 -0.000001463 12 6 0.000000282 -0.000001285 0.000001492 13 6 -0.000000400 0.000000298 0.000000377 14 6 -0.000000071 0.000000939 -0.000002766 15 6 0.000000208 -0.000001152 -0.000001623 16 6 0.000000401 -0.000000823 0.000000256 17 6 -0.000000351 0.000001910 0.000000872 18 6 0.000000434 -0.000001051 -0.000001711 19 6 0.000000177 -0.000000592 0.000000340 20 6 -0.000000533 0.000002269 0.000000738 21 6 0.000000469 -0.000002135 0.000004080 22 6 0.000000843 -0.000002778 -0.000002126 23 6 -0.000000236 0.000000971 0.000000629 24 6 0.000000025 -0.000000341 -0.000001626 25 6 -0.000000181 0.000000094 0.000005374 26 6 0.000000329 -0.000001123 -0.000002129 27 6 -0.000000217 0.000001308 -0.000001065 28 6 0.000000212 -0.000000292 -0.000002072 29 6 -0.000000263 0.000002060 -0.000000876 30 6 -0.000000171 0.000001297 -0.000001449 31 6 -0.000000529 0.000001987 -0.000001229 32 1 0.000000446 -0.000001415 -0.000001917 33 1 0.000000178 -0.000001428 0.000001639 34 1 0.000000465 -0.000002612 0.000000999 35 1 -0.000000251 0.000002029 -0.000002421 36 1 -0.000000135 0.000001474 -0.000002662 37 1 0.000000115 0.000000664 -0.000004021 38 1 -0.000000422 0.000001560 0.000001860 39 1 -0.000000664 0.000002882 0.000000864 40 1 0.000000319 -0.000001595 0.000000172 41 1 -0.000000830 0.000003477 0.000001044 42 1 0.000000376 -0.000003139 0.000003558 43 1 0.000000941 -0.000003707 -0.000002125 44 1 -0.000000626 0.000001044 0.000006234 45 1 0.000000665 -0.000002398 -0.000002456 46 1 -0.000000359 0.000001963 -0.000000794 47 1 0.000000353 -0.000000990 -0.000002283 48 1 -0.000000696 0.000003397 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000058 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -4.59D-11 DEPred=-1.65D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.15665490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02897 0.00000 0.00000 0.00002 0.00002 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00002 0.00002 -1.01975 D11 1.05770 0.00000 0.00000 0.00002 0.00002 1.05771 D12 3.12696 0.00000 0.00000 0.00002 0.00002 3.12697 D13 1.96669 0.00000 0.00000 0.00004 0.00004 1.96673 D14 -2.23903 0.00000 0.00000 0.00004 0.00004 -2.23899 D15 -0.16977 0.00000 0.00000 0.00004 0.00004 -0.16973 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00002 -0.00002 -3.01912 D19 0.12976 -0.00000 0.00000 -0.00002 -0.00002 0.12974 D20 -0.00441 -0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 -0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20721 D36 1.16422 0.00000 0.00000 0.00001 0.00001 1.16423 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00001 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00001 0.00001 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00001 0.00001 -2.95749 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19219 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94934 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.707049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758476 -1.549783 2.613152 2 9 0 -3.555806 -0.925768 1.739885 3 9 0 -6.938359 -0.987068 -1.492548 4 8 0 -0.783355 0.307704 -1.220978 5 7 0 -2.204879 2.004741 0.785051 6 7 0 1.569470 -1.036510 0.238545 7 7 0 -1.995509 2.742849 -0.324615 8 7 0 -3.831031 3.466098 0.764910 9 7 0 8.697600 0.778813 -1.731825 10 6 0 -1.506806 -0.179107 -0.116120 11 6 0 -0.867427 -1.537323 0.291541 12 6 0 -1.388667 0.834265 1.047746 13 6 0 -2.976219 -0.397400 -0.489827 14 6 0 -0.783729 -2.490953 -0.902951 15 6 0 0.499029 -1.348840 0.899824 16 6 0 -3.934697 -0.765124 0.452717 17 6 0 -3.419997 -0.236723 -1.803085 18 6 0 2.669529 -0.932286 1.066359 19 6 0 -5.270008 -0.969413 0.152031 20 6 0 -4.751637 -0.432644 -2.158578 21 6 0 -3.307911 2.438387 1.413209 22 6 0 2.416818 -1.173176 2.389459 23 6 0 -5.651483 -0.795730 -1.169774 24 6 0 3.974360 -0.574138 0.479068 25 6 0 -2.994487 3.608090 -0.292229 26 6 0 5.158467 -0.666101 1.222943 27 6 0 4.034976 -0.132612 -0.849033 28 6 0 6.375827 -0.316984 0.660369 29 6 0 5.247860 0.217515 -1.423039 30 6 0 6.421630 0.126975 -0.666846 31 6 0 7.682347 0.488021 -1.256626 32 1 0 -1.519064 -1.968856 1.058440 33 1 0 -0.344494 1.144781 1.133286 34 1 0 -1.720150 0.407365 1.994156 35 1 0 -0.125941 -2.073311 -1.665885 36 1 0 -1.773978 -2.651240 -1.335302 37 1 0 -0.383426 -3.454994 -0.582205 38 1 0 -1.027231 1.242317 -1.341123 39 1 0 -2.694803 0.040866 -2.558932 40 1 0 -5.980317 -1.250619 0.919227 41 1 0 -5.092963 -0.308932 -3.179130 42 1 0 -3.676095 1.985261 2.323199 43 1 0 3.096197 -1.142919 3.228374 44 1 0 -3.115917 4.364880 -1.053828 45 1 0 5.135624 -1.024038 2.246408 46 1 0 3.118265 -0.065527 -1.422777 47 1 0 7.289898 -0.391358 1.238475 48 1 0 5.291612 0.561365 -2.450340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445786 0.000000 3 F 8.741549 4.679107 0.000000 4 O 4.530789 4.239651 6.295574 0.000000 5 N 4.975747 3.365204 6.045181 2.987443 0.000000 6 N 2.561234 5.341792 8.682297 3.077809 4.877867 7 N 5.885710 4.489481 6.301438 2.864038 1.349073 8 N 7.045468 4.507196 5.880671 4.817419 2.186399 9 N 9.345099 12.849292 15.737178 9.506388 11.256180 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114335 6.351533 2.387238 3.818186 12 C 3.569930 2.876329 6.369413 2.406403 1.450939 13 C 4.990431 2.363622 4.129371 2.416693 2.826758 14 C 3.953122 4.137487 6.363078 2.816668 5.008022 15 C 1.744472 4.162497 7.821065 2.981015 4.309385 16 C 5.225805 1.351358 3.585428 3.726013 3.282510 17 C 6.219880 3.611906 3.610862 2.754475 3.633060 18 C 2.534955 6.261667 9.942963 4.323412 5.697816 19 C 6.537320 2.337022 2.342722 4.862739 4.317560 20 C 7.374195 4.107457 2.352177 4.144209 4.592579 21 C 5.820727 3.389057 5.775579 4.225178 1.341384 22 C 1.715217 6.012935 10.130347 5.046718 5.833812 23 C 7.481089 3.588159 1.340464 4.991878 4.852119 24 C 3.980968 7.643082 11.097081 5.128709 6.702778 25 C 7.009252 5.000044 6.173360 4.079734 2.086802 26 C 4.698244 8.733453 12.402020 6.498176 7.844998 27 C 4.972982 8.059253 11.025347 4.852684 6.795167 28 C 6.073532 10.008662 13.503763 7.428566 8.890133 29 C 6.290370 9.424209 12.245807 6.035273 7.975785 30 C 6.755828 10.317453 13.431760 7.228522 8.947103 31 C 8.189494 11.716397 14.696822 8.467697 10.209119 32 H 2.789254 2.387617 6.069613 3.304502 4.041603 33 H 3.266071 3.868807 7.410725 2.536899 2.078901 34 H 3.218255 2.282878 6.428939 3.350314 2.061191 35 H 4.400731 4.967907 6.900653 2.509854 5.192262 36 H 4.818383 3.950815 5.428170 3.122460 5.134173 37 H 3.891539 4.674728 7.063039 3.837430 5.915724 38 H 5.159540 4.537278 6.319376 0.973350 2.547305 39 H 6.419171 4.489492 4.494618 2.348395 3.908844 40 H 6.954869 2.580166 2.608440 5.832431 4.986913 41 H 8.326438 5.190380 2.590350 4.773607 5.422993 42 H 5.678558 2.971333 5.834127 4.872713 2.128557 43 H 2.451322 6.819963 11.090703 6.078813 6.631666 44 H 7.964980 5.999108 6.591425 4.682891 3.127575 45 H 4.423837 8.706731 12.639707 6.987890 8.074159 46 H 4.905134 7.435433 10.098999 3.924623 6.123428 47 H 6.774302 10.870432 14.500229 8.468472 9.802942 48 H 7.116545 9.901836 12.364756 6.203298 8.291469 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050954 2.253729 0.000000 9 N 7.614984 10.962675 13.054569 0.000000 10 C 3.213160 2.969869 4.412001 10.375837 0.000000 11 C 2.488391 4.469014 5.834487 10.047299 1.555552 12 C 3.592378 2.427822 3.601622 10.462402 1.547728 13 C 4.647825 3.293972 4.151106 11.798478 1.531824 14 C 2.992652 5.403292 6.895960 10.063497 2.546876 15 C 1.296412 4.946098 6.476978 8.869557 2.534520 16 C 5.515014 4.082961 4.243990 12.912432 2.561572 17 C 5.450018 3.618410 4.524868 12.160285 2.551367 18 C 1.380676 6.099508 7.854548 6.862604 4.405372 19 C 6.840354 4.972969 4.703193 14.202087 3.854631 20 C 6.787286 4.587311 4.959283 13.510430 3.842506 21 C 6.102752 2.198893 1.322927 12.521091 3.526202 22 C 2.315838 6.493848 7.949694 7.761666 4.760348 23 C 7.360944 5.157711 5.021974 14.446150 4.320736 24 C 2.460718 6.876601 8.793710 5.387720 5.527519 25 C 6.533279 1.321987 1.355548 12.115367 4.072723 26 C 3.739938 8.074357 9.904339 4.831552 6.815872 27 C 2.842284 6.701495 8.799409 4.832192 5.590230 28 C 4.878188 8.967275 10.885889 3.509130 7.921985 29 C 4.226582 7.749208 9.887703 3.508719 6.891361 30 C 5.071181 8.820892 10.877349 2.595980 7.953432 31 C 6.475105 9.980670 12.062894 1.158064 9.283659 32 H 3.328745 4.933559 5.913550 10.941457 2.140781 33 H 3.036750 2.721240 4.204777 9.492220 2.159783 34 H 3.998568 3.302575 3.914423 11.070249 2.200620 35 H 2.752495 5.337573 7.093765 9.273285 2.810083 36 H 4.032740 5.492427 6.787060 11.026170 2.769337 37 H 3.215043 6.409245 7.848708 10.085226 3.494375 38 H 3.798850 2.054859 4.152333 9.743706 1.936768 39 H 5.212547 3.575178 4.906236 11.446201 2.725263 40 H 7.583433 5.776990 5.185620 15.052837 4.715123 41 H 7.523157 5.201523 5.603461 13.908900 4.717988 42 H 6.402565 3.226334 2.155260 13.076967 3.916706 43 H 3.358764 7.324506 8.677452 7.724788 5.770806 44 H 7.266230 2.101917 2.151048 12.364414 4.910841 45 H 4.092568 8.464788 10.136915 5.635981 7.100515 46 H 2.470134 5.936633 8.096361 5.651318 4.807445 47 H 5.842891 9.923975 11.780462 3.489070 8.902919 48 H 4.861856 7.898082 10.099402 3.487736 7.226020 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059518 0.000000 15 C 1.507560 2.889849 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393660 3.839912 4.494281 17 C 3.548892 3.660677 1.395495 3.583533 4.888895 18 C 3.671031 4.426059 5.880671 4.269966 2.216375 19 C 4.441250 4.372684 2.449622 4.853326 5.829661 20 C 4.723398 4.816133 2.436818 4.643009 6.145139 21 C 4.797954 2.527898 3.431217 6.002873 5.394390 22 C 3.914093 4.506853 6.162545 4.777028 2.434704 23 C 5.056935 5.074039 2.788912 5.161396 6.512907 24 C 4.940221 5.573962 7.020010 5.312585 3.585403 25 C 5.598254 3.473945 4.010403 6.516039 6.180356 26 C 6.159377 6.719133 8.317385 6.569566 4.720264 27 C 5.225674 5.826536 7.025383 5.365127 4.128030 28 C 7.354589 7.858931 9.422854 7.643909 5.971500 29 C 6.589080 7.108350 8.299668 6.632221 5.513670 30 C 7.537820 8.027504 9.414131 7.669842 6.301562 31 C 8.921741 9.365538 10.722732 8.981859 7.721682 32 H 1.094982 2.806173 2.643842 2.158786 2.117140 33 H 2.859314 1.092719 3.455257 4.190197 2.642760 34 H 2.721736 1.089870 2.897504 4.203613 3.034234 35 H 2.160695 4.172801 3.509398 1.090494 2.738304 36 H 2.170084 4.239826 2.690726 1.092343 3.443631 37 H 2.162210 4.697339 4.009986 1.092015 2.722319 38 H 3.227619 2.450272 2.685504 3.766774 3.750387 39 H 3.735664 3.917091 2.133652 3.578350 4.908650 40 H 5.159247 5.044453 3.426079 5.644758 6.480119 41 H 5.604432 5.735433 3.423563 5.339636 6.999261 42 H 4.942150 2.860752 3.752335 6.229793 5.529366 43 H 4.948824 5.364550 7.159263 5.825707 3.494257 44 H 6.457688 4.457045 4.797596 7.243226 7.037840 45 H 6.334160 6.888864 8.583801 6.863602 4.839090 46 H 4.581572 5.217810 6.174405 4.623685 3.728506 47 H 8.291674 8.766756 10.410582 8.612633 6.866393 48 H 7.060889 7.545674 8.551016 6.972863 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634780 6.767558 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402630 4.184893 6.871064 4.129587 4.804667 22 C 6.652760 7.247260 1.368387 8.008426 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911407 7.745876 1.475047 9.258592 9.117029 25 C 4.534749 4.152871 7.385245 5.131169 4.785225 26 C 9.126264 9.106660 2.508024 10.487704 10.473746 27 C 8.100020 7.516494 2.484482 9.396015 8.888729 28 C 10.322348 10.101149 3.778898 11.675168 11.479560 29 C 9.423556 8.688067 3.763899 10.701177 10.047570 30 C 10.454797 9.913674 4.266649 11.771449 11.286290 31 C 11.808808 11.139385 5.704548 13.109993 12.500604 32 H 2.766072 3.847357 4.314957 3.986231 4.812346 33 H 4.123164 4.470968 3.661013 5.449162 5.722548 34 H 2.941936 4.209914 4.682387 4.229709 5.209677 35 H 4.550434 3.773948 4.072069 5.566402 4.932707 36 H 3.379815 2.959408 5.335497 4.154868 3.803473 37 H 4.573619 4.590053 4.289797 5.531356 5.540832 38 H 3.962454 2.850666 4.918424 5.012226 4.164724 39 H 3.355143 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656952 1.082684 3.413447 41 H 3.839271 2.167378 8.869556 3.400619 1.083205 42 H 3.336196 4.693509 7.096384 3.998078 5.204747 43 H 7.568387 8.282365 2.213757 8.915569 9.545273 44 H 5.408977 4.672109 8.125672 5.877830 5.187706 45 H 9.249599 9.498258 2.735426 10.614451 10.840276 46 H 7.331520 6.551550 2.673655 8.582549 7.912745 47 H 11.258271 11.134489 4.655108 12.620053 12.511604 48 H 9.762791 8.772002 4.633949 10.984690 10.096535 21 22 23 24 25 21 C 0.000000 22 C 6.838784 0.000000 23 C 4.756431 8.826555 0.000000 24 C 7.935956 2.536607 9.768553 0.000000 25 C 2.091641 7.702868 5.217600 8.163991 0.000000 26 C 9.019623 3.022337 11.072349 1.401398 9.329261 27 C 8.102208 3.766834 9.714426 1.400883 7.982245 28 C 10.096218 4.404154 12.175171 2.421992 10.203746 29 C 9.283199 4.948127 10.949268 2.422092 8.983931 30 C 10.214363 5.202875 12.118761 2.791740 10.045982 31 C 11.476834 6.616593 13.395766 4.229655 11.165109 32 H 4.769656 4.230353 4.839219 5.697246 5.924821 33 H 3.245553 3.817818 6.101951 4.694164 3.888759 34 H 2.642638 4.446220 5.187800 5.973799 4.134747 35 H 6.321485 4.870490 5.692974 4.864238 6.511053 36 H 5.984276 5.798386 4.301786 6.375710 6.461955 37 H 6.875044 4.677483 5.930375 5.330659 7.535840 38 H 3.770733 5.622572 5.056352 5.623924 3.250717 39 H 4.679948 7.217281 3.372181 7.354279 4.237080 40 H 4.581979 8.525224 2.163095 9.987339 5.830082 41 H 5.641254 9.388978 2.141594 9.781058 5.299138 42 H 1.081186 6.863213 4.882308 8.275313 3.152559 43 H 7.558649 1.079931 9.797252 2.941660 8.489002 44 H 3.136003 8.552044 5.751038 8.775859 1.080514 45 H 9.163836 2.726648 11.317424 2.162043 9.695359 46 H 7.457086 4.031383 8.803731 2.146765 7.220757 47 H 10.970485 5.067831 13.169757 3.406303 11.140341 48 H 9.612597 5.890392 11.101030 3.406751 9.088422 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805413 6.152854 8.075670 7.531880 8.391885 33 H 5.793954 4.974040 6.893701 6.218443 7.075085 34 H 7.004460 6.441799 8.237021 7.763145 8.570188 35 H 6.184701 4.663345 7.125246 5.846759 6.979256 36 H 7.651417 6.350110 8.709235 7.585754 8.679476 37 H 6.461351 5.534591 7.555038 6.775375 7.690673 38 H 6.962711 5.268636 7.825769 6.358750 7.562021 39 H 8.745069 6.945774 9.631630 8.025420 9.311110 40 H 11.158243 10.231460 12.394070 11.563459 12.578619 41 H 11.162331 9.422299 12.094419 10.502077 11.793534 42 H 9.289228 8.602852 10.445404 9.838506 10.693813 43 H 2.915830 4.304332 4.246504 5.302460 5.276729 44 H 9.947859 8.450128 10.721545 9.342897 10.443869 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400784 3.328657 0.000000 34 H 9.948921 2.561724 1.782501 0.000000 35 H 8.227835 3.061641 4.270743 4.700123 0.000000 36 H 9.964097 2.502124 4.748382 4.521422 1.777446 37 H 9.003271 2.487970 4.909416 4.831386 1.774742 38 H 8.742588 4.038741 2.568724 3.507330 3.451258 39 H 10.468103 4.301944 4.513875 4.670641 3.444754 40 H 13.943657 4.520843 6.127501 4.696105 6.452390 41 H 12.943713 5.786631 6.577095 6.217060 5.484000 42 H 12.002961 4.678401 3.636188 2.534511 6.707339 43 H 6.618758 5.166374 4.632636 5.208058 5.933091 44 H 11.474915 6.864971 4.778420 5.186550 7.124948 45 H 4.587305 6.825600 5.997875 7.008150 6.640110 46 H 4.600528 5.593203 4.470906 5.942164 3.822979 47 H 2.674482 8.950906 7.788114 9.076892 8.139959 48 H 2.673190 8.068386 6.704359 8.303135 6.075094 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964524 4.801580 0.000000 39 H 3.097197 4.633676 2.389004 0.000000 40 H 4.973723 6.199900 5.988068 4.955817 0.000000 41 H 4.461140 6.230688 4.723856 2.501634 4.297755 42 H 6.204823 6.991382 4.582107 5.345916 4.213252 43 H 6.842571 5.654554 6.600933 8.272240 9.366261 44 H 7.148844 8.296950 3.767699 4.597801 6.605419 45 H 7.951039 6.661119 7.482481 9.248832 11.197181 46 H 5.534221 4.945391 4.347673 5.924013 9.469615 47 H 9.689439 8.460534 8.859901 10.691182 13.301836 48 H 7.841346 7.199106 6.451499 8.004095 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127517 0.000000 43 H 10.431394 7.514572 0.000000 44 H 5.501831 4.169017 9.341492 0.000000 45 H 11.600510 9.311722 2.266639 10.393264 0.000000 46 H 8.400494 8.025048 4.774355 7.657001 4.295509 47 H 13.147520 11.272885 4.702305 11.668652 2.461120 48 H 10.446433 10.258359 6.322359 9.332927 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905980652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2473 697. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2759. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001002 -0.000003195 -0.000001882 2 9 0.000000620 -0.000002440 0.000000095 3 9 -0.000000179 0.000001296 0.000000755 4 8 -0.000000383 0.000001313 0.000000708 5 7 0.000000207 -0.000001348 0.000003582 6 7 -0.000000067 -0.000000210 -0.000001745 7 7 0.000000067 0.000000686 0.000003960 8 7 0.000000055 -0.000001620 0.000005249 9 7 -0.000000590 0.000002662 -0.000001188 10 6 0.000000065 0.000000059 0.000000130 11 6 0.000000241 -0.000000549 -0.000001642 12 6 0.000000207 -0.000001548 0.000001441 13 6 0.000000258 0.000000439 0.000000433 14 6 -0.000000022 0.000001107 -0.000002693 15 6 0.000000516 -0.000000973 -0.000001731 16 6 -0.000000175 -0.000000944 0.000000179 17 6 -0.000000598 0.000001947 0.000000476 18 6 0.000000158 -0.000001228 -0.000001733 19 6 0.000000058 -0.000000625 0.000000210 20 6 -0.000000594 0.000002238 0.000000941 21 6 -0.000000312 -0.000001659 0.000003697 22 6 0.000000584 -0.000002740 -0.000001749 23 6 -0.000000231 0.000000984 0.000000606 24 6 0.000000360 -0.000000261 -0.000001675 25 6 -0.000000729 0.000000167 0.000005329 26 6 0.000000415 -0.000001125 -0.000002001 27 6 -0.000000211 0.000001331 -0.000001158 28 6 0.000000154 -0.000000446 -0.000001741 29 6 -0.000000603 0.000002148 -0.000001174 30 6 -0.000000283 0.000001228 -0.000001357 31 6 -0.000000035 0.000002241 -0.000001459 32 1 0.000000383 -0.000001457 -0.000001865 33 1 0.000000267 -0.000001427 0.000001550 34 1 0.000000486 -0.000002570 0.000001122 35 1 -0.000000309 0.000001985 -0.000002367 36 1 -0.000000175 0.000001476 -0.000002674 37 1 0.000000096 0.000000662 -0.000004009 38 1 -0.000000474 0.000001539 0.000001937 39 1 -0.000000671 0.000002942 0.000000862 40 1 0.000000360 -0.000001599 0.000000104 41 1 -0.000000782 0.000003496 0.000001087 42 1 0.000000531 -0.000003183 0.000003389 43 1 0.000000887 -0.000003748 -0.000002100 44 1 -0.000000558 0.000000989 0.000006280 45 1 0.000000666 -0.000002339 -0.000002524 46 1 -0.000000367 0.000001936 -0.000000784 47 1 0.000000364 -0.000000972 -0.000002286 48 1 -0.000000659 0.000003337 -0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006280 RMS 0.000001726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000127 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 3.37D-11 DEPred=-1.71D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.30236554D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28058 0.71942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 -0.00000 0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 -0.00000 1.90298 A34 1.89914 0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 -0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82200 0.00000 0.00000 0.00000 0.00001 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 0.00000 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00001 -0.00000 -0.00001 -1.01977 D11 1.05771 -0.00000 -0.00001 -0.00000 -0.00001 1.05770 D12 3.12697 -0.00000 -0.00001 -0.00000 -0.00001 3.12696 D13 1.96673 -0.00000 -0.00003 0.00000 -0.00003 1.96670 D14 -2.23899 -0.00000 -0.00003 0.00000 -0.00003 -2.23902 D15 -0.16973 -0.00000 -0.00003 0.00000 -0.00003 -0.16976 D16 -0.01977 0.00000 -0.00000 0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00001 -0.00000 0.00001 -3.01910 D19 0.12974 0.00000 0.00002 -0.00000 0.00002 0.12976 D20 -0.00441 0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 -0.00000 -0.00001 -0.92972 D31 1.22383 -0.00000 -0.00000 -0.00000 -0.00001 1.22382 D32 -3.00988 -0.00000 -0.00000 -0.00000 -0.00001 -3.00989 D33 -2.99580 -0.00000 -0.00001 -0.00000 -0.00001 -2.99581 D34 -0.84226 -0.00000 -0.00001 -0.00000 -0.00001 -0.84227 D35 1.20721 -0.00000 -0.00000 -0.00000 -0.00001 1.20721 D36 1.16423 0.00000 -0.00001 -0.00000 -0.00001 1.16423 D37 -2.96541 -0.00000 -0.00001 -0.00000 -0.00001 -2.96542 D38 -0.91594 0.00000 -0.00000 -0.00000 -0.00001 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 -0.00000 -0.00000 -0.00001 0.09974 D50 1.18183 -0.00000 -0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95864 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00001 -0.00000 -0.00001 2.20573 D54 1.10591 0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 -0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00001 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 -0.00000 0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 -0.00001 0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 -0.00001 0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 -0.00001 0.00000 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.530860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549772 2.613158 2 9 0 -3.555808 -0.925780 1.739882 3 9 0 -6.938351 -0.987067 -1.492561 4 8 0 -0.783352 0.307716 -1.220964 5 7 0 -2.204889 2.004743 0.785062 6 7 0 1.569473 -1.036505 0.238548 7 7 0 -1.995506 2.742861 -0.324596 8 7 0 -3.831064 3.466074 0.764894 9 7 0 8.697605 0.778788 -1.731841 10 6 0 -1.506805 -0.179100 -0.116111 11 6 0 -0.867424 -1.537316 0.291548 12 6 0 -1.388674 0.834269 1.047758 13 6 0 -2.976216 -0.397396 -0.489824 14 6 0 -0.783726 -2.490945 -0.902944 15 6 0 0.499033 -1.348832 0.899829 16 6 0 -3.934697 -0.765129 0.452714 17 6 0 -3.419991 -0.236710 -1.803083 18 6 0 2.669533 -0.932281 1.066360 19 6 0 -5.270005 -0.969419 0.152023 20 6 0 -4.751629 -0.432632 -2.158581 21 6 0 -3.307943 2.438367 1.413197 22 6 0 2.416824 -1.173167 2.389461 23 6 0 -5.651477 -0.795728 -1.169782 24 6 0 3.974364 -0.574139 0.479066 25 6 0 -2.994499 3.608086 -0.292226 26 6 0 5.158472 -0.666097 1.222941 27 6 0 4.034980 -0.132622 -0.849038 28 6 0 6.375832 -0.316986 0.660363 29 6 0 5.247864 0.217499 -1.423048 30 6 0 6.421634 0.126963 -0.666855 31 6 0 7.682351 0.488002 -1.256639 32 1 0 -1.519060 -1.968851 1.058447 33 1 0 -0.344503 1.144789 1.133304 34 1 0 -1.720160 0.407366 1.994166 35 1 0 -0.125941 -2.073301 -1.665880 36 1 0 -1.773976 -2.651234 -1.335293 37 1 0 -0.383420 -3.454985 -0.582200 38 1 0 -1.027226 1.242329 -1.341106 39 1 0 -2.694796 0.040886 -2.558926 40 1 0 -5.980316 -1.250632 0.919214 41 1 0 -5.092953 -0.308913 -3.179133 42 1 0 -3.676139 1.985230 2.323177 43 1 0 3.096204 -1.142910 3.228376 44 1 0 -3.115924 4.364880 -1.053823 45 1 0 5.135629 -1.024026 2.246408 46 1 0 3.118268 -0.065540 -1.422782 47 1 0 7.289903 -0.391357 1.238469 48 1 0 5.291615 0.561341 -2.450352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530784 4.239651 6.295574 0.000000 5 N 4.975749 3.365209 6.045177 2.987442 0.000000 6 N 2.561234 5.341795 8.682296 3.077806 4.877876 7 N 5.885706 4.489492 6.301446 2.864040 1.349073 8 N 7.045475 4.507189 5.880630 4.817407 2.186399 9 N 9.345099 12.849302 15.737173 9.506389 11.256204 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114331 6.351534 2.387238 3.818186 12 C 3.569931 2.876331 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826756 14 C 3.953123 4.137477 6.363074 2.816671 5.008021 15 C 1.744472 4.162499 7.821067 2.981011 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282512 17 C 6.219883 3.611906 3.610862 2.754474 3.633054 18 C 2.534955 6.261674 9.942964 4.323408 5.697827 19 C 6.537327 2.337022 2.342722 4.862739 4.317560 20 C 7.374199 4.107457 2.352177 4.144209 4.592572 21 C 5.820735 3.389048 5.775543 4.225168 1.341384 22 C 1.715217 6.012943 10.130352 5.046713 5.833818 23 C 7.481095 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643089 11.097080 5.128707 6.702793 25 C 7.009252 5.000048 6.173347 4.079727 2.086802 26 C 4.698244 8.733461 12.402020 6.498173 7.845011 27 C 4.972983 8.059261 11.025344 4.852684 6.795188 28 C 6.073532 10.008670 13.503761 7.428563 8.890149 29 C 6.290370 9.424217 12.245802 6.035274 7.975808 30 C 6.755829 10.317462 13.431756 7.228522 8.947124 31 C 8.189495 11.716406 14.696817 8.467698 10.209141 32 H 2.789256 2.387613 6.069618 3.304503 4.041602 33 H 3.266068 3.868808 7.410723 2.536899 2.078901 34 H 3.218261 2.282881 6.428937 3.350314 2.061191 35 H 4.400732 4.967898 6.900643 2.509856 5.192262 36 H 4.818384 3.950800 5.428163 3.122466 5.134171 37 H 3.891541 4.674718 7.063037 3.837432 5.915724 38 H 5.159532 4.537280 6.319379 0.973350 2.547303 39 H 6.419172 4.489492 4.494617 2.348395 3.908836 40 H 6.954877 2.580167 2.608440 5.832431 4.986914 41 H 8.326442 5.190380 2.590350 4.773606 5.422984 42 H 5.678573 2.971311 5.834075 4.872700 2.128557 43 H 2.451321 6.819973 11.090709 6.078807 6.631673 44 H 7.964978 5.999114 6.591417 4.682885 3.127576 45 H 4.423837 8.706739 12.639710 6.987885 8.074167 46 H 4.905134 7.435439 10.098994 3.924626 6.123451 47 H 6.774302 10.870441 14.500228 8.468468 9.802956 48 H 7.116546 9.901843 12.364749 6.203301 8.291495 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050962 2.253730 0.000000 9 N 7.614984 10.962689 13.054606 0.000000 10 C 3.213162 2.969874 4.411989 10.375843 0.000000 11 C 2.488390 4.469017 5.834478 10.047299 1.555552 12 C 3.592388 2.427822 3.601621 10.462422 1.547728 13 C 4.647825 3.293980 4.151082 11.798479 1.531824 14 C 2.992649 5.403297 6.895943 10.063491 2.546876 15 C 1.296412 4.946099 6.476980 8.869557 2.534520 16 C 5.515015 4.082972 4.243970 12.912436 2.561572 17 C 5.450017 3.618415 4.524831 12.160281 2.551367 18 C 1.380677 6.099510 7.854564 6.862604 4.405374 19 C 6.840355 4.972980 4.703166 14.202088 3.854631 20 C 6.787284 4.587316 4.959240 13.510423 3.842506 21 C 6.102763 2.198893 1.322927 12.521128 3.526190 22 C 2.315838 6.493846 7.949710 7.761667 4.760349 23 C 7.360943 5.157719 5.021935 14.446146 4.320736 24 C 2.460718 6.876606 8.793732 5.387720 5.527523 25 C 6.533283 1.321987 1.355548 12.115391 4.072718 26 C 3.739939 8.074358 9.904363 4.831552 6.815874 27 C 2.842283 6.701508 8.799434 4.832192 5.590235 28 C 4.878188 8.967280 10.885917 3.509130 7.921988 29 C 4.226581 7.749223 9.887733 3.508719 6.891366 30 C 5.071181 8.820902 10.877380 2.595980 7.953436 31 C 6.475105 9.980683 12.062929 1.158064 9.283664 32 H 3.328744 4.933562 5.913539 10.941456 2.140781 33 H 3.036764 2.721234 4.204783 9.492245 2.159784 34 H 3.998580 3.302576 3.914425 11.070271 2.200621 35 H 2.752494 5.337577 7.093749 9.273280 2.810083 36 H 4.032738 5.492435 6.787036 11.026165 2.769338 37 H 3.215038 6.409249 7.848693 10.085214 3.494375 38 H 3.798847 2.054861 4.152323 9.743709 1.936768 39 H 5.212545 3.575179 4.906200 11.446194 2.725264 40 H 7.583434 5.777002 5.185597 15.052840 4.715123 41 H 7.523154 5.201527 5.603413 13.908890 4.717988 42 H 6.402578 3.226334 2.155260 13.077011 3.916690 43 H 3.358764 7.324502 8.677472 7.724789 5.770807 44 H 7.266232 2.101917 2.151048 12.364434 4.910838 45 H 4.092570 8.464785 10.136936 5.635981 7.100516 46 H 2.470133 5.936651 8.096385 5.651319 4.807451 47 H 5.842891 9.923977 11.780491 3.489070 8.902921 48 H 4.861855 7.898102 10.099434 3.487736 7.226026 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548895 3.660674 1.395495 3.583534 4.888895 18 C 3.671031 4.426070 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853318 5.829663 20 C 4.723401 4.816131 2.436818 4.643009 6.145140 21 C 4.797946 2.527898 3.431193 6.002857 5.394394 22 C 3.914093 4.506860 6.162547 4.777027 2.434704 23 C 5.056936 5.074038 2.788912 5.161391 6.512909 24 C 4.940221 5.573976 7.020011 5.312581 3.585404 25 C 5.598250 3.473944 4.010395 6.516032 6.180356 26 C 6.159378 6.719145 8.317386 6.569564 4.720265 27 C 5.225674 5.826555 7.025384 5.365121 4.128029 28 C 7.354589 7.858946 9.422855 7.643906 5.971500 29 C 6.589079 7.108370 8.299669 6.632213 5.513669 30 C 7.537820 8.027522 9.414132 7.669837 6.301561 31 C 8.921740 9.365557 10.722733 8.981853 7.721682 32 H 1.094982 2.806171 2.643845 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642765 34 H 2.721737 1.089870 2.897504 4.203613 3.034242 35 H 2.160695 4.172803 3.509392 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722318 38 H 3.227618 2.450271 2.685506 3.766777 3.750383 39 H 3.735668 3.917088 2.133652 3.578356 4.908650 40 H 5.159246 5.044453 3.426079 5.644748 6.480122 41 H 5.604435 5.735429 3.423563 5.339638 6.999262 42 H 4.942137 2.860751 3.752302 6.229771 5.529371 43 H 4.948824 5.364557 7.159266 5.825707 3.494256 44 H 6.457685 4.457045 4.797592 7.243221 7.037839 45 H 6.334160 6.888872 8.583803 6.863602 4.839090 46 H 4.581571 5.217831 6.174405 4.623676 3.728506 47 H 8.291674 8.766769 10.410583 8.612631 6.866393 48 H 7.060888 7.545696 8.551017 6.972854 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402608 4.184860 6.871083 4.129559 4.804630 22 C 6.652766 7.247260 1.368387 8.008432 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911410 7.745873 1.475047 9.258595 9.117026 25 C 4.534746 4.152854 7.385252 5.131164 4.785206 26 C 9.126268 9.106658 2.508024 10.487707 10.473743 27 C 8.100023 7.516490 2.484482 9.396016 8.888724 28 C 10.322352 10.101146 3.778898 11.675171 11.479556 29 C 9.423559 8.688063 3.763899 10.701177 10.047564 30 C 10.454800 9.913670 4.266649 11.771451 11.286284 31 C 11.808811 11.139381 5.704549 13.109994 12.500598 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123164 4.470966 3.661026 5.449162 5.722546 34 H 2.941937 4.209912 4.682402 4.229709 5.209675 35 H 4.550425 3.773944 4.072068 5.566392 4.932701 36 H 3.379804 2.959412 5.335496 4.154856 3.803474 37 H 4.573613 4.590056 4.289792 5.531350 5.540834 38 H 3.962457 2.850668 4.918419 5.012229 4.164726 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336159 4.693469 7.096409 3.998033 5.204699 43 H 7.568393 8.282365 2.213758 8.915576 9.545275 44 H 5.408978 4.672096 8.125676 5.877830 5.187692 45 H 9.249604 9.498257 2.735427 10.614455 10.840275 46 H 7.331523 6.551546 2.673655 8.582549 7.912740 47 H 11.258275 11.134486 4.655109 12.620056 12.511601 48 H 9.762794 8.771997 4.633949 10.984690 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838803 0.000000 23 C 4.756396 8.826559 0.000000 24 C 7.935981 2.536607 9.768552 0.000000 25 C 2.091640 7.702872 5.217587 8.164003 0.000000 26 C 9.019649 3.022337 11.072349 1.401398 9.329271 27 C 8.102235 3.766834 9.714424 1.400883 7.982262 28 C 10.096248 4.404154 12.175171 2.421992 10.203760 29 C 9.283231 4.948128 10.949265 2.422092 8.983951 30 C 10.214396 5.202875 12.118758 2.791740 10.046001 31 C 11.476869 6.616594 13.395763 4.229655 11.165131 32 H 4.769645 4.230353 4.839224 5.697246 5.924818 33 H 3.245560 3.817824 6.101949 4.694183 3.888759 34 H 2.642639 4.446232 5.187799 5.973816 4.134748 35 H 6.321471 4.870491 5.692965 4.864235 6.511045 36 H 5.984254 5.798386 4.301780 6.375707 6.461947 37 H 6.875030 4.677481 5.930373 5.330652 7.535834 38 H 3.770724 5.622564 5.056355 5.623921 3.250711 39 H 4.679917 7.217279 3.372181 7.354274 4.237059 40 H 4.581955 8.525232 2.163095 9.987344 5.830081 41 H 5.641215 9.388978 2.141594 9.781053 5.299116 42 H 1.081186 6.863240 4.882258 8.275344 3.152559 43 H 7.558672 1.079931 9.797257 2.941661 8.489008 44 H 3.136003 8.552045 5.751030 8.775867 1.080514 45 H 9.163859 2.726648 11.317426 2.162044 9.695365 46 H 7.457112 4.031384 8.803727 2.146765 7.220776 47 H 10.970516 5.067831 13.169757 3.406303 11.140354 48 H 9.612629 5.890393 11.101025 3.406751 9.088446 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391885 33 H 5.793968 4.974066 6.893719 6.218469 7.075108 34 H 7.004476 6.441819 8.237038 7.763167 8.570208 35 H 6.184701 4.663339 7.125244 5.846752 6.979251 36 H 7.651416 6.350104 8.709232 7.585748 8.679471 37 H 6.461347 5.534579 7.555031 6.775362 7.690662 38 H 6.962706 5.268638 7.825765 6.358753 7.562022 39 H 8.745065 6.945769 9.631624 8.025413 9.311103 40 H 11.158249 10.231462 12.394075 11.563461 12.578623 41 H 11.162327 9.422291 12.094413 10.502068 11.793525 42 H 9.289263 8.602884 10.445443 9.838542 10.693852 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947864 8.450141 10.721555 9.342914 10.443884 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400808 3.328655 0.000000 34 H 9.948942 2.561722 1.782501 0.000000 35 H 8.227829 3.061641 4.270749 4.700125 0.000000 36 H 9.964091 2.502123 4.748385 4.521419 1.777446 37 H 9.003260 2.487971 4.909419 4.831386 1.774742 38 H 8.742590 4.038741 2.568721 3.507329 3.451260 39 H 10.468097 4.301952 4.513872 4.670639 3.444755 40 H 13.943660 4.520844 6.127501 4.696106 6.452379 41 H 12.943703 5.786639 6.577092 6.217058 5.483995 42 H 12.003003 4.678385 3.636199 2.534513 6.707321 43 H 6.618760 5.166375 4.632640 5.208070 5.933092 44 H 11.474932 6.864969 4.778419 5.186551 7.124941 45 H 4.587305 6.825601 5.997883 7.008163 6.640112 46 H 4.600529 5.593201 4.470934 5.942185 3.822969 47 H 2.674482 8.950906 7.788129 9.076909 8.139958 48 H 2.673190 8.068385 6.704388 8.303158 6.075084 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801582 0.000000 39 H 3.097209 4.633683 2.389004 0.000000 40 H 4.973709 6.199892 5.988072 4.955817 0.000000 41 H 4.461145 6.230692 4.723858 2.501634 4.297755 42 H 6.204790 6.991363 4.582096 5.345880 4.213211 43 H 6.842570 5.654553 6.600924 8.272238 9.366272 44 H 7.148840 8.296945 3.767694 4.597782 6.605422 45 H 7.951040 6.661118 7.482473 9.248829 11.197188 46 H 5.534214 4.945376 4.347679 5.924008 9.469616 47 H 9.689438 8.460529 8.859897 10.691177 13.301842 48 H 7.841338 7.199090 6.451506 8.004088 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127468 0.000000 43 H 10.431395 7.514604 0.000000 44 H 5.501811 4.169017 9.341494 0.000000 45 H 11.600507 9.311755 2.266638 10.393265 0.000000 46 H 8.400485 8.025076 4.774357 7.657017 4.295509 47 H 13.147514 11.272925 4.702305 11.668660 2.461120 48 H 10.446421 10.258394 6.322361 9.332948 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908026662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3514. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3514. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3139 599. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000808 -0.000003171 -0.000001991 2 9 0.000000524 -0.000002392 -0.000000065 3 9 -0.000000313 0.000001283 0.000000728 4 8 -0.000000371 0.000001410 0.000000692 5 7 0.000000007 -0.000001095 0.000003043 6 7 0.000000094 -0.000000197 -0.000001593 7 7 -0.000000457 0.000000029 0.000003896 8 7 -0.000000019 -0.000001075 0.000005460 9 7 -0.000000482 0.000002772 -0.000001226 10 6 0.000000026 -0.000000004 0.000000304 11 6 0.000000182 -0.000000441 -0.000001557 12 6 0.000000176 -0.000001394 0.000001487 13 6 -0.000000094 0.000000365 0.000000366 14 6 -0.000000049 0.000001016 -0.000002738 15 6 0.000000337 -0.000001075 -0.000001691 16 6 0.000000174 -0.000000874 0.000000180 17 6 -0.000000458 0.000001913 0.000000715 18 6 0.000000339 -0.000001128 -0.000001737 19 6 0.000000073 -0.000000587 0.000000280 20 6 -0.000000509 0.000002244 0.000000830 21 6 0.000000300 -0.000002052 0.000004039 22 6 0.000000715 -0.000002766 -0.000001900 23 6 -0.000000245 0.000000982 0.000000616 24 6 0.000000193 -0.000000308 -0.000001664 25 6 -0.000000280 0.000000096 0.000005251 26 6 0.000000377 -0.000001147 -0.000002054 27 6 -0.000000215 0.000001326 -0.000001120 28 6 0.000000209 -0.000000348 -0.000001948 29 6 -0.000000394 0.000002130 -0.000000989 30 6 -0.000000109 0.000001309 -0.000001456 31 6 -0.000000477 0.000002045 -0.000001266 32 1 0.000000432 -0.000001430 -0.000001912 33 1 0.000000203 -0.000001430 0.000001600 34 1 0.000000496 -0.000002584 0.000001037 35 1 -0.000000286 0.000002000 -0.000002386 36 1 -0.000000142 0.000001474 -0.000002667 37 1 0.000000106 0.000000662 -0.000004018 38 1 -0.000000448 0.000001525 0.000001890 39 1 -0.000000676 0.000002878 0.000000868 40 1 0.000000335 -0.000001582 0.000000144 41 1 -0.000000810 0.000003465 0.000001058 42 1 0.000000473 -0.000003094 0.000003511 43 1 0.000000933 -0.000003728 -0.000002102 44 1 -0.000000620 0.000001038 0.000006240 45 1 0.000000662 -0.000002395 -0.000002501 46 1 -0.000000373 0.000001956 -0.000000785 47 1 0.000000343 -0.000000997 -0.000002290 48 1 -0.000000690 0.000003378 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000076 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 3.55D-11 DEPred=-5.53D-11 R=-6.41D-01 Trust test=-6.41D-01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.39912313D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60659 0.39341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 -0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56162 0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 0.00000 -0.00000 2.93957 R17 2.92478 0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 -0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 -0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 -0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 -0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 -0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 -0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00001 -0.00000 0.00000 3.02898 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00000 0.00001 -1.01976 D11 1.05770 0.00000 0.00000 0.00000 0.00001 1.05771 D12 3.12696 0.00000 0.00000 0.00000 0.00001 3.12697 D13 1.96670 0.00000 0.00001 -0.00000 0.00001 1.96671 D14 -2.23902 0.00000 0.00001 -0.00000 0.00001 -2.23901 D15 -0.16976 0.00000 0.00001 -0.00000 0.00001 -0.16975 D16 -0.01977 -0.00000 0.00000 -0.00000 0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 -0.00001 0.00000 -0.00000 -3.01911 D19 0.12976 -0.00000 -0.00001 0.00000 -0.00000 0.12975 D20 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00989 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 -0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 -0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09974 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 -0.00000 0.00000 0.18416 D91 0.19219 0.00000 0.00000 -0.00000 0.00000 0.19219 D92 -2.94934 0.00000 0.00000 -0.00000 0.00000 -2.94934 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13415 0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.592611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758479 -1.549778 2.613155 2 9 0 -3.555807 -0.925771 1.739884 3 9 0 -6.938354 -0.987067 -1.492554 4 8 0 -0.783353 0.307711 -1.220971 5 7 0 -2.204885 2.004743 0.785058 6 7 0 1.569472 -1.036506 0.238547 7 7 0 -1.995510 2.742856 -0.324604 8 7 0 -3.831053 3.466082 0.764902 9 7 0 8.697604 0.778797 -1.731834 10 6 0 -1.506805 -0.179102 -0.116115 11 6 0 -0.867425 -1.537318 0.291545 12 6 0 -1.388670 0.834268 1.047752 13 6 0 -2.976217 -0.397397 -0.489825 14 6 0 -0.783727 -2.490947 -0.902948 15 6 0 0.499032 -1.348835 0.899827 16 6 0 -3.934697 -0.765125 0.452715 17 6 0 -3.419993 -0.236716 -1.803084 18 6 0 2.669532 -0.932283 1.066359 19 6 0 -5.270006 -0.969415 0.152027 20 6 0 -4.751632 -0.432638 -2.158580 21 6 0 -3.307930 2.438374 1.413203 22 6 0 2.416821 -1.173172 2.389460 23 6 0 -5.651479 -0.795728 -1.169778 24 6 0 3.974363 -0.574139 0.479067 25 6 0 -2.994498 3.608086 -0.292227 26 6 0 5.158470 -0.666099 1.222942 27 6 0 4.034979 -0.132618 -0.849036 28 6 0 6.375830 -0.316986 0.660366 29 6 0 5.247863 0.217506 -1.423044 30 6 0 6.421633 0.126968 -0.666851 31 6 0 7.682350 0.488009 -1.256633 32 1 0 -1.519062 -1.968852 1.058443 33 1 0 -0.344498 1.144788 1.133294 34 1 0 -1.720153 0.407367 1.994162 35 1 0 -0.125940 -2.073304 -1.665882 36 1 0 -1.773977 -2.651236 -1.335297 37 1 0 -0.383423 -3.454988 -0.582203 38 1 0 -1.027229 1.242324 -1.341114 39 1 0 -2.694799 0.040876 -2.558929 40 1 0 -5.980316 -1.250623 0.919221 41 1 0 -5.092957 -0.308923 -3.179131 42 1 0 -3.676120 1.985242 2.323188 43 1 0 3.096201 -1.142915 3.228375 44 1 0 -3.115927 4.364878 -1.053826 45 1 0 5.135627 -1.024032 2.246408 46 1 0 3.118268 -0.065535 -1.422780 47 1 0 7.289901 -0.391358 1.238472 48 1 0 5.291615 0.561351 -2.450347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530787 4.239651 6.295574 0.000000 5 N 4.975749 3.365204 6.045178 2.987443 0.000000 6 N 2.561234 5.341794 8.682296 3.077808 4.877873 7 N 5.885710 4.489484 6.301440 2.864040 1.349073 8 N 7.045473 4.507186 5.880643 4.817413 2.186399 9 N 9.345099 12.849298 15.737176 9.506390 11.256196 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114334 6.351533 2.387238 3.818187 12 C 3.569932 2.876329 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826757 14 C 3.953123 4.137483 6.363076 2.816670 5.008022 15 C 1.744472 4.162499 7.821066 2.981013 4.309387 16 C 5.225809 1.351358 3.585428 3.726013 3.282510 17 C 6.219882 3.611906 3.610861 2.754474 3.633057 18 C 2.534955 6.261671 9.942963 4.323411 5.697823 19 C 6.537324 2.337022 2.342722 4.862739 4.317558 20 C 7.374197 4.107457 2.352176 4.144209 4.592575 21 C 5.820732 3.389047 5.775557 4.225173 1.341384 22 C 1.715217 6.012940 10.130349 5.046716 5.833816 23 C 7.481092 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643086 11.097080 5.128708 6.702787 25 C 7.009254 5.000041 6.173348 4.079731 2.086802 26 C 4.698244 8.733458 12.402020 6.498175 7.845007 27 C 4.972983 8.059258 11.025345 4.852685 6.795180 28 C 6.073532 10.008666 13.503762 7.428565 8.890143 29 C 6.290370 9.424214 12.245804 6.035275 7.975799 30 C 6.755828 10.317458 13.431758 7.228523 8.947116 31 C 8.189494 11.716402 14.696820 8.467698 10.209133 32 H 2.789255 2.387616 6.069615 3.304503 4.041603 33 H 3.266072 3.868808 7.410724 2.536898 2.078901 34 H 3.218258 2.282880 6.428940 3.350314 2.061191 35 H 4.400731 4.967903 6.900647 2.509855 5.192262 36 H 4.818383 3.950809 5.428166 3.122462 5.134172 37 H 3.891540 4.674725 7.063038 3.837431 5.915724 38 H 5.159537 4.537278 6.319377 0.973350 2.547305 39 H 6.419171 4.489492 4.494617 2.348395 3.908841 40 H 6.954874 2.580167 2.608440 5.832431 4.986912 41 H 8.326440 5.190380 2.590350 4.773606 5.422989 42 H 5.678566 2.971315 5.834096 4.872706 2.128557 43 H 2.451321 6.819968 11.090706 6.078810 6.631671 44 H 7.964981 5.999106 6.591415 4.682888 3.127575 45 H 4.423837 8.706736 12.639708 6.987888 8.074164 46 H 4.905134 7.435437 10.098997 3.924625 6.123442 47 H 6.774301 10.870437 14.500229 8.468471 9.802951 48 H 7.116546 9.901840 12.364753 6.203300 8.291485 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614984 10.962687 13.054594 0.000000 10 C 3.213161 2.969872 4.411994 10.375841 0.000000 11 C 2.488391 4.469016 5.834481 10.047299 1.555552 12 C 3.592383 2.427822 3.601622 10.462414 1.547728 13 C 4.647825 3.293975 4.151090 11.798479 1.531824 14 C 2.992650 5.403295 6.895949 10.063494 2.546876 15 C 1.296412 4.946100 6.476979 8.869557 2.534520 16 C 5.515015 4.082965 4.243974 12.912435 2.561572 17 C 5.450017 3.618412 4.524846 12.160284 2.551367 18 C 1.380677 6.099511 7.854559 6.862604 4.405373 19 C 6.840355 4.972973 4.703172 14.202088 3.854631 20 C 6.787285 4.587313 4.959257 13.510427 3.842506 21 C 6.102759 2.198893 1.322927 12.521114 3.526195 22 C 2.315838 6.493849 7.949704 7.761667 4.760349 23 C 7.360943 5.157713 5.021948 14.446149 4.320736 24 C 2.460718 6.876607 8.793725 5.387720 5.527521 25 C 6.533283 1.321987 1.355548 12.115386 4.072720 26 C 3.739939 8.074360 9.904355 4.831552 6.815873 27 C 2.842283 6.701505 8.799426 4.832192 5.590233 28 C 4.878188 8.967281 10.885908 3.509130 7.921986 29 C 4.226581 7.749220 9.887723 3.508719 6.891364 30 C 5.071182 8.820901 10.877370 2.595980 7.953434 31 C 6.475105 9.980681 12.062917 1.158064 9.283662 32 H 3.328745 4.933560 5.913542 10.941457 2.140781 33 H 3.036758 2.721237 4.204781 9.492234 2.159783 34 H 3.998573 3.302576 3.914424 11.070260 2.200621 35 H 2.752494 5.337576 7.093755 9.273282 2.810083 36 H 4.032739 5.492431 6.787044 11.026167 2.769337 37 H 3.215040 6.409248 7.848698 10.085219 3.494375 38 H 3.798849 2.054862 4.152328 9.743710 1.936767 39 H 5.212546 3.575180 4.906216 11.446198 2.725264 40 H 7.583434 5.776994 5.185601 15.052839 4.715123 41 H 7.523155 5.201525 5.603433 13.908896 4.717988 42 H 6.402571 3.226334 2.155260 13.076993 3.916696 43 H 3.358764 7.324506 8.677465 7.724789 5.770807 44 H 7.266233 2.101917 2.151048 12.364432 4.910838 45 H 4.092569 8.464789 10.136929 5.635981 7.100515 46 H 2.470133 5.936646 8.096377 5.651319 4.807449 47 H 5.842891 9.923979 11.780481 3.489070 8.902921 48 H 4.861856 7.898097 10.099423 3.487736 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839908 4.494282 17 C 3.548893 3.660676 1.395495 3.583532 4.888895 18 C 3.671031 4.426065 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853322 5.829662 20 C 4.723399 4.816132 2.436818 4.643008 6.145139 21 C 4.797949 2.527898 3.431202 6.002863 5.394392 22 C 3.914093 4.506857 6.162546 4.777027 2.434704 23 C 5.056935 5.074039 2.788912 5.161393 6.512908 24 C 4.940221 5.573969 7.020011 5.312583 3.585404 25 C 5.598251 3.473945 4.010396 6.516034 6.180357 26 C 6.159377 6.719140 8.317386 6.569565 4.720264 27 C 5.225674 5.826547 7.025383 5.365123 4.128029 28 C 7.354589 7.858939 9.422855 7.643907 5.971500 29 C 6.589079 7.108361 8.299668 6.632216 5.513669 30 C 7.537820 8.027514 9.414132 7.669839 6.301561 31 C 8.921741 9.365549 10.722733 8.981856 7.721682 32 H 1.094982 2.806172 2.643844 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642764 34 H 2.721736 1.089870 2.897505 4.203613 3.034237 35 H 2.160695 4.172802 3.509395 1.090494 2.738304 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722319 38 H 3.227619 2.450271 2.685504 3.766776 3.750385 39 H 3.735665 3.917090 2.133652 3.578352 4.908650 40 H 5.159247 5.044453 3.426079 5.644754 6.480121 41 H 5.604433 5.735431 3.423563 5.339635 6.999261 42 H 4.942142 2.860751 3.752315 6.229780 5.529368 43 H 4.948824 5.364554 7.159265 5.825707 3.494256 44 H 6.457685 4.457045 4.797591 7.243222 7.037841 45 H 6.334160 6.888868 8.583802 6.863602 4.839090 46 H 4.581572 5.217822 6.174405 4.623679 3.728506 47 H 8.291674 8.766763 10.410583 8.612632 6.866393 48 H 7.060889 7.545687 8.551017 6.972858 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767557 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402614 4.184874 6.871076 4.129568 4.804646 22 C 6.652763 7.247260 1.368387 8.008429 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911409 7.745874 1.475047 9.258594 9.117028 25 C 4.534743 4.152860 7.385252 5.131161 4.785212 26 C 9.126266 9.106659 2.508024 10.487706 10.473744 27 C 8.100022 7.516492 2.484482 9.396015 8.888726 28 C 10.322350 10.101148 3.778898 11.675169 11.479558 29 C 9.423558 8.688065 3.763899 10.701178 10.047567 30 C 10.454799 9.913672 4.266649 11.771450 11.286287 31 C 11.808810 11.139384 5.704549 13.109994 12.500601 32 H 2.766073 3.847360 4.314957 3.986233 4.812349 33 H 4.123164 4.470967 3.661021 5.449162 5.722547 34 H 2.941938 4.209914 4.682393 4.229710 5.209677 35 H 4.550430 3.773945 4.072068 5.566397 4.932703 36 H 3.379810 2.959409 5.335496 4.154862 3.803473 37 H 4.573616 4.590053 4.289794 5.531353 5.540832 38 H 3.962455 2.850666 4.918423 5.012227 4.164725 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336172 4.693487 7.096397 3.998050 5.204720 43 H 7.568390 8.282365 2.213758 8.915573 9.545274 44 H 5.408972 4.672099 8.125677 5.877824 5.187694 45 H 9.249602 9.498257 2.735426 10.614453 10.840275 46 H 7.331522 6.551549 2.673655 8.582549 7.912742 47 H 11.258273 11.134488 4.655109 12.620055 12.511603 48 H 9.762793 8.771999 4.633949 10.984691 10.096532 21 22 23 24 25 21 C 0.000000 22 C 6.838795 0.000000 23 C 4.756410 8.826557 0.000000 24 C 7.935971 2.536607 9.768553 0.000000 25 C 2.091640 7.702873 5.217588 8.164001 0.000000 26 C 9.019639 3.022337 11.072349 1.401398 9.329270 27 C 8.102224 3.766834 9.714425 1.400883 7.982258 28 C 10.096236 4.404154 12.175171 2.421992 10.203758 29 C 9.283219 4.948127 10.949267 2.422092 8.983946 30 C 10.214383 5.202875 12.118760 2.791740 10.045997 31 C 11.476856 6.616593 13.395765 4.229655 11.165126 32 H 4.769649 4.230353 4.839221 5.697246 5.924818 33 H 3.245558 3.817823 6.101950 4.694175 3.888760 34 H 2.642639 4.446225 5.187801 5.973807 4.134747 35 H 6.321477 4.870490 5.692969 4.864236 6.511048 36 H 5.984262 5.798386 4.301782 6.375708 6.461949 37 H 6.875035 4.677482 5.930373 5.330655 7.535836 38 H 3.770729 5.622569 5.056353 5.623923 3.250714 39 H 4.679932 7.217280 3.372181 7.354276 4.237068 40 H 4.581961 8.525228 2.163095 9.987342 5.830075 41 H 5.641232 9.388978 2.141594 9.781055 5.299124 42 H 1.081186 6.863228 4.882279 8.275330 3.152559 43 H 7.558662 1.079931 9.797254 2.941661 8.489009 44 H 3.136003 8.552047 5.751028 8.775868 1.080514 45 H 9.163850 2.726648 11.317425 2.162044 9.695366 46 H 7.457102 4.031384 8.803729 2.146765 7.220772 47 H 10.970504 5.067831 13.169757 3.406303 11.140353 48 H 9.612617 5.890393 11.101028 3.406751 9.088440 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531880 8.391885 33 H 5.793962 4.974054 6.893711 6.218457 7.075098 34 H 7.004467 6.441809 8.237029 7.763155 8.570198 35 H 6.184701 4.663341 7.125245 5.846755 6.979254 36 H 7.651416 6.350106 8.709234 7.585750 8.679473 37 H 6.461349 5.534584 7.555034 6.775368 7.690667 38 H 6.962710 5.268639 7.825769 6.358753 7.562023 39 H 8.745067 6.945772 9.631627 8.025416 9.311107 40 H 11.158247 10.231461 12.394073 11.563460 12.578622 41 H 11.162329 9.422295 12.094416 10.502073 11.793530 42 H 9.289247 8.602870 10.445426 9.838526 10.693835 43 H 2.915831 4.304333 4.246504 5.302461 5.276730 44 H 9.947866 8.450140 10.721556 9.342912 10.443883 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400798 3.328657 0.000000 34 H 9.948931 2.561723 1.782501 0.000000 35 H 8.227832 3.061641 4.270746 4.700124 0.000000 36 H 9.964094 2.502124 4.748384 4.521421 1.777446 37 H 9.003265 2.487970 4.909418 4.831386 1.774742 38 H 8.742591 4.038741 2.568721 3.507330 3.451259 39 H 10.468100 4.301947 4.513873 4.670641 3.444753 40 H 13.943659 4.520844 6.127501 4.696107 6.452385 41 H 12.943708 5.786634 6.577093 6.217061 5.483996 42 H 12.002985 4.678390 3.636195 2.534512 6.707328 43 H 6.618760 5.166374 4.632640 5.208063 5.933091 44 H 11.474931 6.864969 4.778420 5.186551 7.124944 45 H 4.587305 6.825601 5.997880 7.008155 6.640111 46 H 4.600529 5.593202 4.470921 5.942174 3.822973 47 H 2.674482 8.950906 7.788123 9.076899 8.139959 48 H 2.673190 8.068386 6.704375 8.303147 6.075088 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964527 4.801581 0.000000 39 H 3.097201 4.633678 2.389004 0.000000 40 H 4.973717 6.199896 5.988069 4.955817 0.000000 41 H 4.461141 6.230688 4.723857 2.501634 4.297755 42 H 6.204803 6.991370 4.582101 5.345897 4.213225 43 H 6.842570 5.654553 6.600929 8.272239 9.366267 44 H 7.148840 8.296946 3.767697 4.597790 6.605414 45 H 7.951039 6.661118 7.482478 9.248830 11.197185 46 H 5.534217 4.945382 4.347678 5.924010 9.469616 47 H 9.689438 8.460531 8.859900 10.691180 13.301839 48 H 7.841341 7.199097 6.451504 8.004092 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127490 0.000000 43 H 10.431394 7.514589 0.000000 44 H 5.501817 4.169017 9.341497 0.000000 45 H 11.600508 9.311740 2.266638 10.393269 0.000000 46 H 8.400489 8.025064 4.774356 7.657014 4.295509 47 H 13.147517 11.272908 4.702305 11.668662 2.461120 48 H 10.446427 10.258380 6.322361 9.332944 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907495668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000775 -0.000003119 -0.000001989 2 9 0.000000526 -0.000002438 -0.000000106 3 9 -0.000000330 0.000001272 0.000000703 4 8 -0.000000335 0.000001419 0.000000695 5 7 0.000000076 -0.000001153 0.000003160 6 7 0.000000166 -0.000000191 -0.000001535 7 7 -0.000000233 0.000000333 0.000004045 8 7 -0.000000149 -0.000001332 0.000005284 9 7 -0.000000534 0.000002730 -0.000001221 10 6 -0.000000054 0.000000013 0.000000265 11 6 0.000000191 -0.000000437 -0.000001536 12 6 0.000000226 -0.000001418 0.000001483 13 6 -0.000000104 0.000000343 0.000000419 14 6 -0.000000048 0.000001025 -0.000002725 15 6 0.000000314 -0.000001122 -0.000001669 16 6 0.000000187 -0.000000853 0.000000179 17 6 -0.000000452 0.000001933 0.000000723 18 6 0.000000395 -0.000001096 -0.000001740 19 6 0.000000131 -0.000000625 0.000000323 20 6 -0.000000539 0.000002269 0.000000811 21 6 0.000000146 -0.000002001 0.000003909 22 6 0.000000706 -0.000002778 -0.000002017 23 6 -0.000000255 0.000000984 0.000000610 24 6 0.000000159 -0.000000304 -0.000001620 25 6 -0.000000296 0.000000108 0.000005296 26 6 0.000000333 -0.000001120 -0.000002074 27 6 -0.000000211 0.000001309 -0.000001079 28 6 0.000000190 -0.000000367 -0.000001931 29 6 -0.000000408 0.000002101 -0.000001028 30 6 -0.000000233 0.000001258 -0.000001408 31 6 -0.000000292 0.000002117 -0.000001335 32 1 0.000000422 -0.000001425 -0.000001896 33 1 0.000000206 -0.000001435 0.000001593 34 1 0.000000490 -0.000002589 0.000001059 35 1 -0.000000282 0.000002000 -0.000002400 36 1 -0.000000153 0.000001474 -0.000002670 37 1 0.000000106 0.000000657 -0.000004014 38 1 -0.000000438 0.000001544 0.000001888 39 1 -0.000000680 0.000002917 0.000000861 40 1 0.000000332 -0.000001607 0.000000143 41 1 -0.000000813 0.000003489 0.000001059 42 1 0.000000444 -0.000003159 0.000003482 43 1 0.000000933 -0.000003734 -0.000002095 44 1 -0.000000602 0.000001043 0.000006255 45 1 0.000000667 -0.000002372 -0.000002482 46 1 -0.000000366 0.000001954 -0.000000796 47 1 0.000000361 -0.000000982 -0.000002280 48 1 -0.000000676 0.000003367 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000048 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.82D-11 DEPred=-1.59D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-5.63784676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02898 -0.00000 0.00000 -0.00002 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00002 -0.00002 -1.01978 D11 1.05771 -0.00000 0.00000 -0.00002 -0.00002 1.05769 D12 3.12697 -0.00000 0.00000 -0.00002 -0.00002 3.12695 D13 1.96671 -0.00000 0.00000 -0.00004 -0.00004 1.96667 D14 -2.23901 -0.00000 0.00000 -0.00004 -0.00004 -2.23905 D15 -0.16975 -0.00000 0.00000 -0.00004 -0.00004 -0.16979 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00002 0.00002 -3.01909 D19 0.12975 0.00000 0.00000 0.00002 0.00002 0.12977 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00989 D33 -2.99581 -0.00000 0.00000 -0.00001 -0.00001 -2.99582 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84228 D35 1.20721 -0.00000 0.00000 -0.00001 -0.00001 1.20720 D36 1.16423 0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00001 -0.00001 -2.96543 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04300 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18182 -0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00001 -0.00001 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00001 -0.00001 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00001 -0.00001 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00001 -0.00001 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00001 -0.00001 -0.17301 D68 2.96504 -0.00000 0.00000 -0.00001 -0.00001 2.96503 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18416 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.930530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758488 -1.549757 2.613165 2 9 0 -3.555811 -0.925797 1.739879 3 9 0 -6.938343 -0.987070 -1.492577 4 8 0 -0.783348 0.307728 -1.220949 5 7 0 -2.204900 2.004745 0.785073 6 7 0 1.569476 -1.036500 0.238552 7 7 0 -1.995502 2.742874 -0.324575 8 7 0 -3.831096 3.466053 0.764877 9 7 0 8.697610 0.778760 -1.731860 10 6 0 -1.506805 -0.179094 -0.116101 11 6 0 -0.867421 -1.537308 0.291557 12 6 0 -1.388684 0.834273 1.047772 13 6 0 -2.976213 -0.397393 -0.489821 14 6 0 -0.783723 -2.490937 -0.902936 15 6 0 0.499037 -1.348823 0.899836 16 6 0 -3.934696 -0.765138 0.452710 17 6 0 -3.419985 -0.236696 -1.803080 18 6 0 2.669538 -0.932275 1.066362 19 6 0 -5.270003 -0.969431 0.152013 20 6 0 -4.751621 -0.432619 -2.158584 21 6 0 -3.307976 2.438349 1.413185 22 6 0 2.416830 -1.173156 2.389464 23 6 0 -5.651470 -0.795728 -1.169792 24 6 0 3.974369 -0.574138 0.479064 25 6 0 -2.994508 3.608085 -0.292223 26 6 0 5.158477 -0.666093 1.222938 27 6 0 4.034984 -0.132632 -0.849044 28 6 0 6.375837 -0.316989 0.660356 29 6 0 5.247867 0.217483 -1.423058 30 6 0 6.421639 0.126950 -0.666866 31 6 0 7.682356 0.487981 -1.256655 32 1 0 -1.519055 -1.968845 1.058457 33 1 0 -0.344514 1.144796 1.133324 34 1 0 -1.720174 0.407367 1.994177 35 1 0 -0.125941 -2.073291 -1.665873 36 1 0 -1.773974 -2.651229 -1.335282 37 1 0 -0.383414 -3.454977 -0.582193 38 1 0 -1.027220 1.242342 -1.341086 39 1 0 -2.694789 0.040911 -2.558918 40 1 0 -5.980315 -1.250653 0.919199 41 1 0 -5.092942 -0.308892 -3.179136 42 1 0 -3.676186 1.985200 2.323152 43 1 0 3.096211 -1.142898 3.228378 44 1 0 -3.115925 4.364883 -1.053817 45 1 0 5.135635 -1.024014 2.246408 46 1 0 3.118271 -0.065552 -1.422787 47 1 0 7.289909 -0.391357 1.238461 48 1 0 5.291618 0.561317 -2.450365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445799 0.000000 3 F 8.741564 4.679107 0.000000 4 O 4.530777 4.239651 6.295574 0.000000 5 N 4.975749 3.365218 6.045174 2.987441 0.000000 6 N 2.561234 5.341798 8.682294 3.077803 4.877886 7 N 5.885699 4.489508 6.301459 2.864043 1.349073 8 N 7.045481 4.507190 5.880594 4.817395 2.186400 9 N 9.345100 12.849312 15.737167 9.506390 11.256230 10 C 3.802520 2.863678 5.661194 1.407507 2.463454 11 C 2.834360 3.114326 6.351535 2.387237 3.818187 12 C 3.569930 2.876334 6.369409 2.406403 1.450939 13 C 4.990437 2.363622 4.129372 2.416693 2.826755 14 C 3.953125 4.137464 6.363068 2.816674 5.008021 15 C 1.744473 4.162501 7.821069 2.981007 4.309392 16 C 5.225817 1.351358 3.585428 3.726013 3.282516 17 C 6.219886 3.611906 3.610862 2.754474 3.633046 18 C 2.534955 6.261680 9.942965 4.323403 5.697838 19 C 6.537335 2.337022 2.342722 4.862739 4.317562 20 C 7.374204 4.107456 2.352176 4.144209 4.592565 21 C 5.820745 3.389045 5.775509 4.225157 1.341385 22 C 1.715217 6.012952 10.130357 5.046706 5.833825 23 C 7.481102 3.588160 1.340464 4.991878 4.852112 24 C 3.980968 7.643097 11.097079 5.128704 6.702808 25 C 7.009250 5.000058 6.173341 4.079721 2.086802 26 C 4.698244 8.733470 12.402020 6.498168 7.845025 27 C 4.972983 8.059268 11.025339 4.852685 6.795209 28 C 6.073532 10.008679 13.503760 7.428560 8.890166 29 C 6.290371 9.424225 12.245796 6.035275 7.975832 30 C 6.755829 10.317471 13.431752 7.228521 8.947145 31 C 8.189495 11.716415 14.696812 8.467698 10.209165 32 H 2.789257 2.387606 6.069624 3.304503 4.041601 33 H 3.266062 3.868811 7.410721 2.536900 2.078901 34 H 3.218267 2.282884 6.428934 3.350314 2.061191 35 H 4.400735 4.967887 6.900632 2.509859 5.192262 36 H 4.818385 3.950782 5.428156 3.122473 5.134170 37 H 3.891544 4.674705 7.063035 3.837434 5.915724 38 H 5.159522 4.537284 6.319383 0.973350 2.547301 39 H 6.419173 4.489492 4.494617 2.348395 3.908825 40 H 6.954886 2.580167 2.608439 5.832431 4.986920 41 H 8.326447 5.190380 2.590350 4.773606 5.422974 42 H 5.678588 2.971296 5.834024 4.872688 2.128557 43 H 2.451321 6.819983 11.090716 6.078800 6.631680 44 H 7.964973 5.999127 6.591418 4.682879 3.127576 45 H 4.423837 8.706748 12.639712 6.987880 8.074177 46 H 4.905135 7.435446 10.098988 3.924628 6.123474 47 H 6.774302 10.870451 14.500228 8.468465 9.802972 48 H 7.116547 9.901851 12.364741 6.203304 8.291521 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050970 2.253730 0.000000 9 N 7.614984 10.962702 13.054643 0.000000 10 C 3.213164 2.969879 4.411978 10.375849 0.000000 11 C 2.488390 4.469021 5.834469 10.047298 1.555552 12 C 3.592400 2.427822 3.601621 10.462445 1.547729 13 C 4.647825 3.293991 4.151061 11.798481 1.531824 14 C 2.992646 5.403303 6.895927 10.063484 2.546875 15 C 1.296411 4.946098 6.476982 8.869557 2.534520 16 C 5.515017 4.082988 4.243956 12.912440 2.561572 17 C 5.450015 3.618420 4.524795 12.160276 2.551367 18 C 1.380677 6.099510 7.854580 6.862604 4.405376 19 C 6.840355 4.972996 4.703145 14.202090 3.854631 20 C 6.787282 4.587324 4.959198 13.510416 3.842506 21 C 6.102775 2.198893 1.322927 12.521167 3.526179 22 C 2.315838 6.493841 7.949725 7.761668 4.760349 23 C 7.360942 5.157732 5.021901 14.446143 4.320736 24 C 2.460718 6.876610 8.793754 5.387720 5.527526 25 C 6.533287 1.321987 1.355548 12.115413 4.072715 26 C 3.739939 8.074359 9.904386 4.831552 6.815876 27 C 2.842283 6.701519 8.799459 4.832192 5.590240 28 C 4.878188 8.967283 10.885946 3.509130 7.921991 29 C 4.226581 7.749236 9.887762 3.508720 6.891372 30 C 5.071181 8.820912 10.877411 2.595981 7.953441 31 C 6.475105 9.980694 12.062963 1.158064 9.283670 32 H 3.328744 4.933566 5.913531 10.941455 2.140781 33 H 3.036778 2.721229 4.204788 9.492274 2.159784 34 H 3.998595 3.302576 3.914426 11.070298 2.200621 35 H 2.752492 5.337582 7.093733 9.273274 2.810082 36 H 4.032736 5.492445 6.787014 11.026158 2.769338 37 H 3.215032 6.409254 7.848679 10.085200 3.494375 38 H 3.798843 2.054863 4.152312 9.743712 1.936768 39 H 5.212543 3.575178 4.906160 11.446187 2.725265 40 H 7.583435 5.777020 5.185584 15.052844 4.715122 41 H 7.523152 5.201531 5.603365 13.908879 4.717988 42 H 6.402593 3.226333 2.155260 13.077058 3.916675 43 H 3.358764 7.324496 8.677491 7.724791 5.770807 44 H 7.266232 2.101917 2.151048 12.364450 4.910836 45 H 4.092570 8.464781 10.136957 5.635981 7.100517 46 H 2.470132 5.936666 8.096408 5.651319 4.807458 47 H 5.842892 9.923978 11.780520 3.489069 8.902925 48 H 4.861855 7.898120 10.099465 3.487737 7.226033 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902340 3.059511 0.000000 15 C 1.507560 2.889858 3.861830 2.489957 0.000000 16 C 3.167080 3.065027 1.393661 3.839894 4.494285 17 C 3.548899 3.660671 1.395495 3.583537 4.888897 18 C 3.671031 4.426082 5.880673 4.269962 2.216375 19 C 4.441248 4.372684 2.449622 4.853309 5.829665 20 C 4.723404 4.816127 2.436818 4.643010 6.145142 21 C 4.797938 2.527898 3.431170 6.002843 5.394399 22 C 3.914093 4.506866 6.162549 4.777027 2.434704 23 C 5.056937 5.074036 2.788912 5.161386 6.512911 24 C 4.940221 5.573992 7.020012 5.312578 3.585404 25 C 5.598247 3.473944 4.010390 6.516027 6.180355 26 C 6.159378 6.719159 8.317387 6.569562 4.720265 27 C 5.225673 5.826576 7.025384 5.365114 4.128029 28 C 7.354589 7.858962 9.422856 7.643902 5.971500 29 C 6.589078 7.108392 8.299669 6.632206 5.513669 30 C 7.537819 8.027542 9.414133 7.669830 6.301561 31 C 8.921740 9.365579 10.722734 8.981846 7.721682 32 H 1.094982 2.806169 2.643849 2.158786 2.117140 33 H 2.859316 1.092719 3.455255 4.190205 2.642769 34 H 2.721739 1.089870 2.897502 4.203614 3.034251 35 H 2.160695 4.172807 3.509385 1.090494 2.738305 36 H 2.170084 4.239825 2.690718 1.092343 3.443631 37 H 2.162210 4.697341 4.009983 1.092015 2.722317 38 H 3.227618 2.450269 2.685509 3.766781 3.750377 39 H 3.735674 3.917084 2.133653 3.578366 4.908652 40 H 5.159243 5.044455 3.426079 5.644736 6.480124 41 H 5.604440 5.735425 3.423563 5.339641 6.999264 42 H 4.942126 2.860751 3.752270 6.229750 5.529378 43 H 4.948824 5.364563 7.159268 5.825706 3.494256 44 H 6.457683 4.457044 4.797591 7.243217 7.037837 45 H 6.334161 6.888882 8.583804 6.863602 4.839091 46 H 4.581570 5.217853 6.174406 4.623667 3.728505 47 H 8.291674 8.766784 10.410584 8.612628 6.866393 48 H 7.060887 7.545721 8.551017 6.972845 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634788 6.767556 0.000000 19 C 1.383907 2.789598 7.992104 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402590 4.184826 6.871103 4.129536 4.804592 22 C 6.652772 7.247261 1.368387 8.008439 8.521727 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911414 7.745871 1.475047 9.258597 9.117024 25 C 4.534750 4.152838 7.385258 5.131167 4.785190 26 C 9.126273 9.106655 2.508024 10.487711 10.473741 27 C 8.100026 7.516486 2.484482 9.396016 8.888718 28 C 10.322357 10.101143 3.778898 11.675174 11.479552 29 C 9.423562 8.688058 3.763899 10.701178 10.047557 30 C 10.454804 9.913666 4.266649 11.771452 11.286278 31 C 11.808816 11.139376 5.704549 13.109996 12.500591 32 H 2.766073 3.847371 4.314957 3.986236 4.812362 33 H 4.123165 4.470963 3.661040 5.449162 5.722543 34 H 2.941937 4.209909 4.682419 4.229707 5.209671 35 H 4.550414 3.773941 4.072067 5.566380 4.932695 36 H 3.379789 2.959419 5.335494 4.154842 3.803477 37 H 4.573604 4.590061 4.289787 5.531342 5.540838 38 H 3.962461 2.850669 4.918412 5.012234 4.164729 39 H 3.355144 1.083636 6.547194 3.873198 2.148269 40 H 2.153577 3.872235 8.656961 1.082684 3.413447 41 H 3.839270 2.167378 8.869552 3.400619 1.083205 42 H 3.336127 4.693427 7.096436 3.997992 5.204649 43 H 7.568401 8.282366 2.213758 8.915585 9.545278 44 H 5.408985 4.672085 8.125677 5.877838 5.187682 45 H 9.249609 9.498255 2.735427 10.614460 10.840274 46 H 7.331525 6.551542 2.673655 8.582548 7.912733 47 H 11.258280 11.134483 4.655109 12.620060 12.511597 48 H 9.762797 8.771991 4.633949 10.984689 10.096520 21 22 23 24 25 21 C 0.000000 22 C 6.838822 0.000000 23 C 4.756363 8.826564 0.000000 24 C 7.936006 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217581 8.164013 0.000000 26 C 9.019677 3.022338 11.072350 1.401398 9.329280 27 C 8.102263 3.766835 9.714421 1.400883 7.982278 28 C 10.096280 4.404155 12.175170 2.421992 10.203772 29 C 9.283263 4.948128 10.949260 2.422093 8.983970 30 C 10.214430 5.202876 12.118755 2.791739 10.046018 31 C 11.476906 6.616595 13.395760 4.229656 11.165151 32 H 4.769636 4.230354 4.839230 5.697246 5.924816 33 H 3.245567 3.817828 6.101948 4.694202 3.888759 34 H 2.642641 4.446246 5.187796 5.973837 4.134749 35 H 6.321458 4.870491 5.692955 4.864233 6.511039 36 H 5.984232 5.798385 4.301773 6.375704 6.461942 37 H 6.875018 4.677480 5.930370 5.330644 7.535830 38 H 3.770714 5.622554 5.056359 5.623916 3.250704 39 H 4.679883 7.217277 3.372181 7.354270 4.237036 40 H 4.581938 8.525241 2.163095 9.987348 5.830088 41 H 5.641174 9.388979 2.141594 9.781048 5.299094 42 H 1.081186 6.863269 4.882209 8.275377 3.152559 43 H 7.558695 1.079931 9.797263 2.941662 8.489012 44 H 3.136003 8.552043 5.751030 8.775871 1.080514 45 H 9.163884 2.726648 11.317428 2.162044 9.695370 46 H 7.457138 4.031384 8.803723 2.146765 7.220793 47 H 10.970548 5.067832 13.169757 3.406303 11.140366 48 H 9.612663 5.890394 11.101019 3.406752 9.088468 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152852 8.075670 7.531878 8.391884 33 H 5.793984 4.974093 6.893738 6.218499 7.075133 34 H 7.004496 6.441843 8.237060 7.763192 8.570233 35 H 6.184700 4.663332 7.125241 5.846745 6.979246 36 H 7.651414 6.350098 8.709229 7.585741 8.679466 37 H 6.461341 5.534566 7.555023 6.775348 7.690651 38 H 6.962700 5.268639 7.825761 6.358756 7.562021 39 H 8.745060 6.945763 9.631618 8.025406 9.311096 40 H 11.158255 10.231464 12.394080 11.563463 12.578627 41 H 11.162322 9.422283 12.094406 10.502058 11.793516 42 H 9.289300 8.602917 10.445484 9.838580 10.693894 43 H 2.915831 4.304335 4.246506 5.302463 5.276732 44 H 9.947867 8.450152 10.721561 9.342927 10.443895 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400836 3.328651 0.000000 34 H 9.948968 2.561719 1.782501 0.000000 35 H 8.227824 3.061641 4.270757 4.700128 0.000000 36 H 9.964085 2.502122 4.748387 4.521416 1.777446 37 H 9.003247 2.487971 4.909421 4.831387 1.774742 38 H 8.742591 4.038741 2.568717 3.507328 3.451263 39 H 10.468090 4.301961 4.513869 4.670636 3.444758 40 H 13.943664 4.520844 6.127502 4.696106 6.452366 41 H 12.943693 5.786648 6.577088 6.217053 5.483992 42 H 12.003048 4.678370 3.636209 2.534515 6.707303 43 H 6.618762 5.166375 4.632643 5.208084 5.933093 44 H 11.474946 6.864969 4.778417 5.186552 7.124935 45 H 4.587305 6.825602 5.997893 7.008180 6.640114 46 H 4.600529 5.593200 4.470965 5.942209 3.822960 47 H 2.674482 8.950906 7.788147 9.076930 8.139957 48 H 2.673191 8.068384 6.704421 8.303185 6.075075 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964540 4.801584 0.000000 39 H 3.097225 4.633695 2.389004 0.000000 40 H 4.973691 6.199881 5.988077 4.955817 0.000000 41 H 4.461153 6.230699 4.723860 2.501633 4.297754 42 H 6.204759 6.991345 4.582085 5.345841 4.213174 43 H 6.842569 5.654551 6.600913 8.272236 9.366282 44 H 7.148838 8.296942 3.767688 4.597762 6.605435 45 H 7.951040 6.661116 7.482464 9.248825 11.197196 46 H 5.534207 4.945361 4.347684 5.924002 9.469616 47 H 9.689435 8.460522 8.859891 10.691171 13.301848 48 H 7.841330 7.199074 6.451512 8.004081 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127416 0.000000 43 H 10.431396 7.514639 0.000000 44 H 5.501795 4.169017 9.341492 0.000000 45 H 11.600505 9.311791 2.266638 10.393264 0.000000 46 H 8.400476 8.025104 4.774358 7.657030 4.295509 47 H 13.147508 11.272969 4.702306 11.668665 2.461119 48 H 10.446409 10.258432 6.322363 9.332966 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908440215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3359 2814. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2631 2174. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000633 -0.000003183 -0.000002046 2 9 0.000000473 -0.000002386 -0.000000095 3 9 -0.000000283 0.000001290 0.000000735 4 8 -0.000000316 0.000001389 0.000000665 5 7 -0.000000072 -0.000001158 0.000002862 6 7 0.000000383 -0.000000195 -0.000001476 7 7 -0.000000371 0.000000099 0.000003514 8 7 0.000000179 -0.000001170 0.000005327 9 7 -0.000000330 0.000002833 -0.000001302 10 6 0.000000221 -0.000000063 0.000000334 11 6 0.000000136 -0.000000384 -0.000001507 12 6 0.000000330 -0.000001394 0.000001520 13 6 -0.000000160 0.000000410 0.000000349 14 6 -0.000000076 0.000000939 -0.000002784 15 6 0.000000179 -0.000001056 -0.000001601 16 6 0.000000142 -0.000000941 0.000000449 17 6 -0.000000597 0.000001931 0.000000535 18 6 0.000000397 -0.000001077 -0.000001751 19 6 0.000000016 -0.000000560 0.000000177 20 6 -0.000000558 0.000002224 0.000000887 21 6 0.000000143 -0.000001874 0.000004268 22 6 0.000000852 -0.000002742 -0.000002067 23 6 -0.000000182 0.000000999 0.000000548 24 6 0.000000018 -0.000000346 -0.000001643 25 6 -0.000000343 0.000000035 0.000005567 26 6 0.000000343 -0.000001141 -0.000002095 27 6 -0.000000222 0.000001318 -0.000001096 28 6 0.000000248 -0.000000227 -0.000002158 29 6 -0.000000164 0.000002072 -0.000000792 30 6 0.000000103 0.000001379 -0.000001588 31 6 -0.000001007 0.000001872 -0.000001015 32 1 0.000000417 -0.000001419 -0.000001925 33 1 0.000000200 -0.000001392 0.000001632 34 1 0.000000426 -0.000002644 0.000001049 35 1 -0.000000254 0.000002042 -0.000002409 36 1 -0.000000152 0.000001474 -0.000002667 37 1 0.000000111 0.000000688 -0.000004018 38 1 -0.000000472 0.000001589 0.000001898 39 1 -0.000000614 0.000002859 0.000000888 40 1 0.000000361 -0.000001578 0.000000179 41 1 -0.000000796 0.000003459 0.000001092 42 1 0.000000413 -0.000003147 0.000003564 43 1 0.000000954 -0.000003711 -0.000002125 44 1 -0.000000594 0.000000974 0.000006248 45 1 0.000000653 -0.000002414 -0.000002479 46 1 -0.000000368 0.000001953 -0.000000785 47 1 0.000000323 -0.000001007 -0.000002287 48 1 -0.000000722 0.000003382 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006248 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000102 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 2.27D-12 DEPred=-1.93D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.08541776D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981767D-03 Quartic linear search produced a step of -0.44762. Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00000 0.00000 -0.00000 -2.90086 D6 -0.82199 -0.00000 -0.00000 0.00000 -0.00000 -0.82199 D7 1.30000 0.00000 -0.00000 0.00000 -0.00000 1.30000 D8 3.02897 0.00000 0.00001 -0.00000 0.00001 3.02897 D9 0.01396 0.00000 -0.00000 0.00000 0.00000 0.01396 D10 -1.01978 0.00000 0.00001 -0.00000 0.00001 -1.01977 D11 1.05769 0.00000 0.00001 -0.00000 0.00001 1.05769 D12 3.12695 0.00000 0.00001 -0.00000 0.00001 3.12695 D13 1.96667 0.00000 0.00002 -0.00000 0.00001 1.96668 D14 -2.23905 0.00000 0.00002 -0.00001 0.00001 -2.23904 D15 -0.16979 0.00000 0.00002 -0.00001 0.00001 -0.16978 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 0.00000 -0.00000 3.12909 D18 -3.01909 -0.00000 -0.00001 0.00000 -0.00001 -3.01910 D19 0.12977 -0.00000 -0.00001 0.00000 -0.00001 0.12976 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00001 -0.92972 D31 1.22382 0.00000 0.00000 0.00000 0.00001 1.22382 D32 -3.00989 0.00000 0.00000 0.00000 0.00001 -3.00989 D33 -2.99582 0.00000 0.00000 0.00000 0.00001 -2.99581 D34 -0.84228 0.00000 0.00000 0.00000 0.00001 -0.84227 D35 1.20720 0.00000 0.00000 0.00000 0.00001 1.20721 D36 1.16422 0.00000 0.00000 0.00000 0.00001 1.16423 D37 -2.96543 0.00000 0.00000 0.00000 0.00001 -2.96542 D38 -0.91595 0.00000 0.00000 0.00000 0.00001 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04300 0.00000 0.00000 -0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00000 -0.00000 0.00000 0.09973 D50 1.18182 0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95864 0.00000 0.00000 -0.00000 0.00000 -1.95864 D52 -0.93701 0.00000 0.00000 -0.00000 0.00000 -0.93700 D53 2.20572 0.00000 0.00000 -0.00000 0.00000 2.20572 D54 1.10590 -0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96503 0.00000 0.00000 0.00000 0.00001 2.96504 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 -0.00000 0.00000 0.18416 D91 0.19219 0.00000 0.00000 -0.00000 0.00000 0.19219 D92 -2.94935 0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.949186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549771 2.613158 2 9 0 -3.555808 -0.925785 1.739883 3 9 0 -6.938351 -0.987063 -1.492560 4 8 0 -0.783351 0.307715 -1.220962 5 7 0 -2.204887 2.004743 0.785064 6 7 0 1.569474 -1.036506 0.238548 7 7 0 -1.995498 2.742865 -0.324591 8 7 0 -3.831070 3.466066 0.764883 9 7 0 8.697604 0.778789 -1.731843 10 6 0 -1.506804 -0.179101 -0.116109 11 6 0 -0.867424 -1.537316 0.291550 12 6 0 -1.388674 0.834269 1.047760 13 6 0 -2.976216 -0.397396 -0.489822 14 6 0 -0.783727 -2.490945 -0.902943 15 6 0 0.499034 -1.348833 0.899830 16 6 0 -3.934696 -0.765132 0.452714 17 6 0 -3.419991 -0.236705 -1.803081 18 6 0 2.669534 -0.932281 1.066360 19 6 0 -5.270005 -0.969420 0.152023 20 6 0 -4.751630 -0.432625 -2.158579 21 6 0 -3.307950 2.438359 1.413189 22 6 0 2.416825 -1.173167 2.389461 23 6 0 -5.651477 -0.795724 -1.169781 24 6 0 3.974365 -0.574139 0.479066 25 6 0 -2.994495 3.608085 -0.292228 26 6 0 5.158472 -0.666094 1.222941 27 6 0 4.034980 -0.132625 -0.849040 28 6 0 6.375832 -0.316983 0.660362 29 6 0 5.247864 0.217497 -1.423050 30 6 0 6.421634 0.126963 -0.666856 31 6 0 7.682351 0.488002 -1.256641 32 1 0 -1.519059 -1.968851 1.058450 33 1 0 -0.344502 1.144788 1.133305 34 1 0 -1.720160 0.407366 1.994168 35 1 0 -0.125944 -2.073300 -1.665880 36 1 0 -1.773978 -2.651236 -1.335289 37 1 0 -0.383419 -3.454985 -0.582200 38 1 0 -1.027221 1.242330 -1.341100 39 1 0 -2.694796 0.040894 -2.558923 40 1 0 -5.980316 -1.250635 0.919214 41 1 0 -5.092953 -0.308903 -3.179130 42 1 0 -3.676152 1.985218 2.323164 43 1 0 3.096205 -1.142909 3.228376 44 1 0 -3.115917 4.364880 -1.053824 45 1 0 5.135629 -1.024021 2.246409 46 1 0 3.118269 -0.065545 -1.422784 47 1 0 7.289903 -0.391352 1.238469 48 1 0 5.291615 0.561337 -2.450354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530782 4.239651 6.295574 0.000000 5 N 4.975747 3.365213 6.045176 2.987442 0.000000 6 N 2.561234 5.341795 8.682296 3.077805 4.877876 7 N 5.885703 4.489499 6.301453 2.864042 1.349073 8 N 7.045476 4.507188 5.880612 4.817401 2.186399 9 N 9.345099 12.849302 15.737172 9.506388 11.256202 10 C 3.802520 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114330 6.351535 2.387237 3.818187 12 C 3.569929 2.876333 6.369411 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953124 4.137474 6.363074 2.816671 5.008021 15 C 1.744472 4.162499 7.821068 2.981010 4.309388 16 C 5.225811 1.351358 3.585428 3.726013 3.282515 17 C 6.219884 3.611907 3.610861 2.754474 3.633051 18 C 2.534955 6.261674 9.942964 4.323407 5.697826 19 C 6.537328 2.337022 2.342722 4.862739 4.317562 20 C 7.374200 4.107457 2.352176 4.144209 4.592570 21 C 5.820737 3.389045 5.775527 4.225162 1.341385 22 C 1.715217 6.012944 10.130352 5.046711 5.833817 23 C 7.481096 3.588160 1.340464 4.991878 4.852115 24 C 3.980968 7.643089 11.097080 5.128705 6.702792 25 C 7.009250 5.000052 6.173345 4.079724 2.086802 26 C 4.698244 8.733461 12.402020 6.498171 7.845009 27 C 4.972983 8.059261 11.025343 4.852684 6.795188 28 C 6.073532 10.008670 13.503761 7.428562 8.890146 29 C 6.290370 9.424217 12.245801 6.035274 7.975808 30 C 6.755828 10.317462 13.431755 7.228521 8.947122 31 C 8.189494 11.716406 14.696816 8.467696 10.209140 32 H 2.789255 2.387611 6.069620 3.304503 4.041603 33 H 3.266066 3.868810 7.410722 2.536898 2.078901 34 H 3.218260 2.282884 6.428937 3.350314 2.061191 35 H 4.400734 4.967895 6.900641 2.509855 5.192260 36 H 4.818384 3.950795 5.428164 3.122468 5.134172 37 H 3.891542 4.674716 7.063040 3.837431 5.915724 38 H 5.159528 4.537283 6.319383 0.973350 2.547301 39 H 6.419173 4.489492 4.494617 2.348394 3.908831 40 H 6.954878 2.580167 2.608440 5.832431 4.986918 41 H 8.326443 5.190380 2.590350 4.773606 5.422981 42 H 5.678576 2.971302 5.834050 4.872694 2.128557 43 H 2.451321 6.819973 11.090710 6.078805 6.631671 44 H 7.964975 5.999120 6.591417 4.682882 3.127576 45 H 4.423837 8.706739 12.639710 6.987883 8.074164 46 H 4.905135 7.435440 10.098994 3.924626 6.123453 47 H 6.774301 10.870441 14.500228 8.468467 9.802953 48 H 7.116546 9.901844 12.364748 6.203301 8.291496 6 7 8 9 10 6 N 0.000000 7 N 5.225877 0.000000 8 N 7.050961 2.253730 0.000000 9 N 7.614984 10.962681 13.054607 0.000000 10 C 3.213162 2.969877 4.411983 10.375842 0.000000 11 C 2.488391 4.469019 5.834473 10.047299 1.555552 12 C 3.592389 2.427822 3.601621 10.462422 1.547728 13 C 4.647825 3.293986 4.151072 11.798479 1.531824 14 C 2.992649 5.403300 6.895935 10.063492 2.546875 15 C 1.296412 4.946097 6.476979 8.869557 2.534520 16 C 5.515016 4.082980 4.243963 12.912436 2.561572 17 C 5.450017 3.618418 4.524813 12.160280 2.551367 18 C 1.380677 6.099505 7.854565 6.862604 4.405374 19 C 6.840355 4.972989 4.703155 14.202088 3.854631 20 C 6.787285 4.587321 4.959219 13.510423 3.842506 21 C 6.102764 2.198893 1.322927 12.521131 3.526184 22 C 2.315838 6.493841 7.949712 7.761666 4.760348 23 C 7.360944 5.157726 5.021918 14.446146 4.320736 24 C 2.460718 6.876601 8.793734 5.387720 5.527522 25 C 6.533281 1.321987 1.355548 12.115386 4.072716 26 C 3.739939 8.074351 9.904364 4.831552 6.815873 27 C 2.842283 6.701504 8.799436 4.832192 5.590235 28 C 4.878188 8.967272 10.885919 3.509129 7.921987 29 C 4.226581 7.749219 9.887734 3.508719 6.891366 30 C 5.071181 8.820896 10.877381 2.595980 7.953435 31 C 6.475105 9.980675 12.062930 1.158064 9.283664 32 H 3.328744 4.933565 5.913535 10.941456 2.140781 33 H 3.036764 2.721231 4.204786 9.492245 2.159783 34 H 3.998582 3.302576 3.914426 11.070271 2.200621 35 H 2.752496 5.337578 7.093740 9.273283 2.810081 36 H 4.032739 5.492441 6.787027 11.026167 2.769339 37 H 3.215036 6.409251 7.848686 10.085213 3.494375 38 H 3.798843 2.054862 4.152317 9.743704 1.936768 39 H 5.212546 3.575179 4.906181 11.446193 2.725264 40 H 7.583434 5.777011 5.185590 15.052840 4.715123 41 H 7.523155 5.201530 5.603390 13.908889 4.717988 42 H 6.402580 3.226334 2.155260 13.077018 3.916682 43 H 3.358764 7.324496 8.677476 7.724789 5.770806 44 H 7.266229 2.101917 2.151048 12.364426 4.910836 45 H 4.092570 8.464777 10.136937 5.635981 7.100515 46 H 2.470133 5.936649 8.096386 5.651318 4.807452 47 H 5.842891 9.923968 11.780492 3.489069 8.902921 48 H 4.861855 7.898098 10.099435 3.487736 7.226027 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521303 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167081 3.065027 1.393661 3.839902 4.494283 17 C 3.548897 3.660673 1.395495 3.583537 4.888897 18 C 3.671031 4.426070 5.880672 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853317 5.829663 20 C 4.723402 4.816129 2.436818 4.643011 6.145142 21 C 4.797941 2.527898 3.431181 6.002850 5.394394 22 C 3.914093 4.506859 6.162547 4.777028 2.434704 23 C 5.056937 5.074037 2.788912 5.161392 6.512910 24 C 4.940221 5.573976 7.020011 5.312582 3.585404 25 C 5.598248 3.473944 4.010393 6.516029 6.180354 26 C 6.159378 6.719144 8.317386 6.569566 4.720265 27 C 5.225674 5.826556 7.025384 5.365121 4.128029 28 C 7.354590 7.858945 9.422855 7.643907 5.971500 29 C 6.589079 7.108371 8.299668 6.632214 5.513669 30 C 7.537820 8.027522 9.414132 7.669838 6.301561 31 C 8.921741 9.365557 10.722732 8.981854 7.721682 32 H 1.094982 2.806171 2.643847 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190201 2.642765 34 H 2.721738 1.089870 2.897504 4.203614 3.034243 35 H 2.160695 4.172803 3.509390 1.090494 2.738306 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227618 2.450269 2.685509 3.766778 3.750379 39 H 3.735671 3.917086 2.133652 3.578361 4.908652 40 H 5.159245 5.044454 3.426079 5.644746 6.480122 41 H 5.604438 5.735427 3.423563 5.339641 6.999263 42 H 4.942131 2.860751 3.752286 6.229762 5.529372 43 H 4.948823 5.364555 7.159265 5.825707 3.494256 44 H 6.457683 4.457044 4.797591 7.243219 7.037837 45 H 6.334161 6.888870 8.583802 6.863604 4.839091 46 H 4.581571 5.217833 6.174406 4.623675 3.728506 47 H 8.291675 8.766768 10.410582 8.612633 6.866393 48 H 7.060888 7.545698 8.551017 6.972854 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402598 4.184843 6.871086 4.129547 4.804611 22 C 6.652766 7.247261 1.368387 8.008433 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911410 7.745873 1.475047 9.258595 9.117027 25 C 4.534748 4.152846 7.385250 5.131166 4.785199 26 C 9.126268 9.106657 2.508024 10.487707 10.473743 27 C 8.100023 7.516490 2.484482 9.396016 8.888724 28 C 10.322352 10.101146 3.778898 11.675170 11.479556 29 C 9.423559 8.688063 3.763899 10.701177 10.047564 30 C 10.454800 9.913670 4.266649 11.771451 11.286284 31 C 11.808811 11.139380 5.704548 13.109994 12.500597 32 H 2.766073 3.847367 4.314957 3.986235 4.812356 33 H 4.123165 4.470964 3.661026 5.449163 5.722544 34 H 2.941939 4.209912 4.682403 4.229710 5.209674 35 H 4.550422 3.773944 4.072071 5.566389 4.932700 36 H 3.379801 2.959417 5.335497 4.154854 3.803479 37 H 4.573612 4.590060 4.289791 5.531350 5.540839 38 H 3.962460 2.850670 4.918414 5.012233 4.164729 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336143 4.693448 7.096414 3.998013 5.204675 43 H 7.568394 8.282365 2.213758 8.915577 9.545276 44 H 5.408981 4.672090 8.125672 5.877833 5.187687 45 H 9.249604 9.498256 2.735426 10.614455 10.840275 46 H 7.331523 6.551547 2.673655 8.582549 7.912739 47 H 11.258275 11.134486 4.655109 12.620056 12.511601 48 H 9.762794 8.771996 4.633949 10.984690 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838806 0.000000 23 C 4.756380 8.826560 0.000000 24 C 7.935984 2.536607 9.768552 0.000000 25 C 2.091640 7.702870 5.217585 8.164000 0.000000 26 C 9.019652 3.022337 11.072349 1.401398 9.329267 27 C 8.102239 3.766834 9.714424 1.400883 7.982260 28 C 10.096252 4.404154 12.175170 2.421992 10.203755 29 C 9.283234 4.948128 10.949264 2.422092 8.983948 30 C 10.214399 5.202875 12.118758 2.791739 10.045997 31 C 11.476872 6.616593 13.395763 4.229655 11.165126 32 H 4.769641 4.230353 4.839227 5.697246 5.924817 33 H 3.245564 3.817822 6.101949 4.694182 3.888758 34 H 2.642641 4.446232 5.187799 5.973817 4.134748 35 H 6.321463 4.870493 5.692962 4.864238 6.511040 36 H 5.984245 5.798386 4.301780 6.375709 6.461946 37 H 6.875025 4.677481 5.930375 5.330651 7.535832 38 H 3.770719 5.622558 5.056358 5.623915 3.250707 39 H 4.679901 7.217279 3.372181 7.354274 4.237048 40 H 4.581946 8.525233 2.163095 9.987344 5.830084 41 H 5.641195 9.388979 2.141594 9.781053 5.299106 42 H 1.081186 6.863247 4.882235 8.275350 3.152559 43 H 7.558676 1.079931 9.797258 2.941661 8.489006 44 H 3.136003 8.552041 5.751030 8.775862 1.080514 45 H 9.163862 2.726648 11.317426 2.162044 9.695360 46 H 7.457115 4.031384 8.803727 2.146765 7.220776 47 H 10.970519 5.067831 13.169757 3.406303 11.140349 48 H 9.612633 5.890393 11.101024 3.406751 9.088444 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391885 33 H 5.793967 4.974067 6.893717 6.218470 7.075107 34 H 7.004476 6.441821 8.237038 7.763168 8.570209 35 H 6.184705 4.663340 7.125247 5.846754 6.979254 36 H 7.651418 6.350105 8.709234 7.585749 8.679473 37 H 6.461347 5.534577 7.555031 6.775360 7.690662 38 H 6.962700 5.268634 7.825759 6.358749 7.562016 39 H 8.745064 6.945769 9.631624 8.025413 9.311103 40 H 11.158249 10.231462 12.394075 11.563461 12.578623 41 H 11.162327 9.422291 12.094412 10.502067 11.793525 42 H 9.289270 8.602889 10.445450 9.838548 10.693859 43 H 2.915830 4.304334 4.246504 5.302462 5.276731 44 H 9.947858 8.450138 10.721547 9.342909 10.443877 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400808 3.328654 0.000000 34 H 9.948943 2.561722 1.782501 0.000000 35 H 8.227832 3.061641 4.270749 4.700126 0.000000 36 H 9.964093 2.502123 4.748385 4.521419 1.777446 37 H 9.003259 2.487971 4.909418 4.831387 1.774742 38 H 8.742584 4.038741 2.568716 3.507328 3.451259 39 H 10.468096 4.301955 4.513869 4.670638 3.444756 40 H 13.943660 4.520844 6.127502 4.696107 6.452376 41 H 12.943702 5.786642 6.577089 6.217057 5.483995 42 H 12.003010 4.678378 3.636204 2.534514 6.707311 43 H 6.618760 5.166374 4.632639 5.208069 5.933095 44 H 11.474925 6.864969 4.778417 5.186551 7.124936 45 H 4.587305 6.825601 5.997881 7.008162 6.640117 46 H 4.600529 5.593201 4.470937 5.942188 3.822969 47 H 2.674482 8.950906 7.788127 9.076908 8.139962 48 H 2.673190 8.068385 6.704390 8.303160 6.075086 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964535 4.801581 0.000000 39 H 3.097217 4.633689 2.389006 0.000000 40 H 4.973705 6.199891 5.988075 4.955817 0.000000 41 H 4.461151 6.230698 4.723861 2.501634 4.297755 42 H 6.204777 6.991355 4.582091 5.345861 4.213192 43 H 6.842570 5.654553 6.600918 8.272237 9.366272 44 H 7.148840 8.296943 3.767691 4.597773 6.605427 45 H 7.951042 6.661119 7.482466 9.248828 11.197189 46 H 5.534215 4.945372 4.347677 5.924008 9.469616 47 H 9.689440 8.460530 8.859890 10.691176 13.301842 48 H 7.841339 7.199088 6.451503 8.004088 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127443 0.000000 43 H 10.431395 7.514613 0.000000 44 H 5.501804 4.169017 9.341490 0.000000 45 H 11.600507 9.311762 2.266637 10.393258 0.000000 46 H 8.400485 8.025080 4.774357 7.657015 4.295509 47 H 13.147514 11.272933 4.702305 11.668652 2.461119 48 H 10.446420 10.258400 6.322361 9.332944 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911060267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2771. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 93. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000814 -0.000003216 -0.000001974 2 9 0.000000515 -0.000002413 -0.000000154 3 9 -0.000000347 0.000001278 0.000000710 4 8 -0.000000328 0.000001452 0.000000682 5 7 -0.000000134 -0.000001293 0.000002943 6 7 0.000000134 -0.000000158 -0.000001597 7 7 -0.000000332 0.000000134 0.000004039 8 7 -0.000000096 -0.000001159 0.000005334 9 7 -0.000000509 0.000002727 -0.000001224 10 6 -0.000000003 0.000000017 0.000000307 11 6 0.000000162 -0.000000471 -0.000001549 12 6 0.000000287 -0.000001301 0.000001558 13 6 -0.000000162 0.000000382 0.000000401 14 6 -0.000000041 0.000001008 -0.000002742 15 6 0.000000331 -0.000001059 -0.000001673 16 6 0.000000238 -0.000000818 0.000000212 17 6 -0.000000417 0.000001868 0.000000748 18 6 0.000000319 -0.000001166 -0.000001749 19 6 0.000000120 -0.000000608 0.000000309 20 6 -0.000000509 0.000002262 0.000000816 21 6 0.000000425 -0.000001972 0.000004092 22 6 0.000000723 -0.000002704 -0.000001914 23 6 -0.000000250 0.000000964 0.000000623 24 6 0.000000169 -0.000000313 -0.000001639 25 6 -0.000000376 0.000000132 0.000005267 26 6 0.000000356 -0.000001153 -0.000002044 27 6 -0.000000250 0.000001329 -0.000001084 28 6 0.000000195 -0.000000384 -0.000001833 29 6 -0.000000476 0.000002125 -0.000001052 30 6 -0.000000207 0.000001260 -0.000001413 31 6 -0.000000236 0.000002152 -0.000001375 32 1 0.000000413 -0.000001429 -0.000001938 33 1 0.000000202 -0.000001427 0.000001668 34 1 0.000000464 -0.000002611 0.000000993 35 1 -0.000000277 0.000002000 -0.000002385 36 1 -0.000000143 0.000001488 -0.000002666 37 1 0.000000103 0.000000658 -0.000004011 38 1 -0.000000467 0.000001522 0.000001852 39 1 -0.000000674 0.000002902 0.000000873 40 1 0.000000330 -0.000001594 0.000000145 41 1 -0.000000822 0.000003477 0.000001052 42 1 0.000000442 -0.000003139 0.000003465 43 1 0.000000925 -0.000003735 -0.000002110 44 1 -0.000000604 0.000001038 0.000006237 45 1 0.000000668 -0.000002383 -0.000002517 46 1 -0.000000360 0.000001950 -0.000000790 47 1 0.000000364 -0.000000993 -0.000002289 48 1 -0.000000678 0.000003371 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000030 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 2.27D-11 DEPred=-2.95D-11 R=-7.71D-01 Trust test=-7.71D-01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.95454703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02897 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 -0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00002 0.00002 -1.01976 D11 1.05769 0.00000 0.00000 0.00002 0.00002 1.05771 D12 3.12695 0.00000 0.00000 0.00002 0.00002 3.12697 D13 1.96668 0.00000 0.00000 0.00004 0.00004 1.96672 D14 -2.23904 0.00000 0.00000 0.00004 0.00004 -2.23900 D15 -0.16978 0.00000 0.00000 0.00004 0.00004 -0.16974 D16 -0.01977 0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00002 -0.00002 -3.01911 D19 0.12976 -0.00000 0.00000 -0.00002 -0.00002 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22382 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00989 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20721 D36 1.16423 0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 0.00000 0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04299 D49 0.09973 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 -0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10590 D55 -0.99529 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08751 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00001 0.00001 -2.95749 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19219 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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 0.000013 0.000004 NO Predicted change in Energy=-1.133998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758479 -1.549770 2.613155 2 9 0 -3.555808 -0.925772 1.739883 3 9 0 -6.938352 -0.987077 -1.492559 4 8 0 -0.783354 0.307715 -1.220970 5 7 0 -2.204890 2.004743 0.785059 6 7 0 1.569473 -1.036503 0.238547 7 7 0 -1.995519 2.742855 -0.324605 8 7 0 -3.831054 3.466086 0.764911 9 7 0 8.697608 0.778784 -1.731836 10 6 0 -1.506806 -0.179100 -0.116115 11 6 0 -0.867424 -1.537315 0.291544 12 6 0 -1.388673 0.834270 1.047753 13 6 0 -2.976218 -0.397397 -0.489826 14 6 0 -0.783725 -2.490944 -0.902949 15 6 0 0.499032 -1.348830 0.899826 16 6 0 -3.934697 -0.765127 0.452714 17 6 0 -3.419993 -0.236718 -1.803086 18 6 0 2.669532 -0.932279 1.066360 19 6 0 -5.270006 -0.969419 0.152024 20 6 0 -4.751631 -0.432643 -2.158582 21 6 0 -3.307930 2.438378 1.413210 22 6 0 2.416821 -1.173166 2.389460 23 6 0 -5.651478 -0.795735 -1.169782 24 6 0 3.974364 -0.574137 0.479067 25 6 0 -2.994505 3.608088 -0.292223 26 6 0 5.158471 -0.666102 1.222942 27 6 0 4.034981 -0.132616 -0.849036 28 6 0 6.375832 -0.316992 0.660365 29 6 0 5.247866 0.217505 -1.423044 30 6 0 6.421636 0.126962 -0.666851 31 6 0 7.682354 0.487999 -1.256634 32 1 0 -1.519061 -1.968850 1.058443 33 1 0 -0.344501 1.144791 1.133295 34 1 0 -1.720156 0.407368 1.994162 35 1 0 -0.125940 -2.073299 -1.665884 36 1 0 -1.773975 -2.651234 -1.335298 37 1 0 -0.383418 -3.454984 -0.582204 38 1 0 -1.027233 1.242328 -1.341114 39 1 0 -2.694798 0.040875 -2.558930 40 1 0 -5.980316 -1.250629 0.919218 41 1 0 -5.092955 -0.308930 -3.179134 42 1 0 -3.676116 1.985247 2.323197 43 1 0 3.096201 -1.142908 3.228375 44 1 0 -3.115937 4.364879 -1.053821 45 1 0 5.135627 -1.024036 2.246407 46 1 0 3.118270 -0.065530 -1.422779 47 1 0 7.289903 -0.391368 1.238471 48 1 0 5.291618 0.561350 -2.450346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445790 0.000000 3 F 8.741551 4.679107 0.000000 4 O 4.530786 4.239651 6.295574 0.000000 5 N 4.975747 3.365203 6.045180 2.987444 0.000000 6 N 2.561234 5.341795 8.682296 3.077809 4.877875 7 N 5.885709 4.489480 6.301438 2.864039 1.349073 8 N 7.045470 4.507188 5.880658 4.817417 2.186399 9 N 9.345099 12.849302 15.737178 9.506395 11.256207 10 C 3.802521 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114334 6.351532 2.387238 3.818186 12 C 3.569930 2.876329 6.369413 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826757 14 C 3.953123 4.137483 6.363073 2.816670 5.008022 15 C 1.744472 4.162500 7.821065 2.981013 4.309388 16 C 5.225808 1.351358 3.585428 3.726013 3.282509 17 C 6.219881 3.611907 3.610861 2.754474 3.633059 18 C 2.534955 6.261672 9.942963 4.323412 5.697826 19 C 6.537324 2.337022 2.342722 4.862739 4.317559 20 C 7.374196 4.107457 2.352176 4.144209 4.592578 21 C 5.820728 3.389050 5.775570 4.225176 1.341384 22 C 1.715217 6.012941 10.130349 5.046716 5.833817 23 C 7.481091 3.588159 1.340464 4.991878 4.852118 24 C 3.980968 7.643088 11.097081 5.128711 6.702793 25 C 7.009252 5.000040 6.173353 4.079733 2.086802 26 C 4.698244 8.733460 12.402020 6.498178 7.845013 27 C 4.972983 8.059260 11.025347 4.852688 6.795186 28 C 6.073532 10.008669 13.503763 7.428569 8.890151 29 C 6.290370 9.424217 12.245806 6.035279 7.975807 30 C 6.755828 10.317461 13.431760 7.228527 8.947125 31 C 8.189494 11.716405 14.696822 8.467703 10.209143 32 H 2.789255 2.387617 6.069613 3.304503 4.041602 33 H 3.266070 3.868807 7.410725 2.536899 2.078901 34 H 3.218256 2.282879 6.428940 3.350314 2.061191 35 H 4.400733 4.967903 6.900644 2.509855 5.192261 36 H 4.818383 3.950808 5.428162 3.122464 5.134172 37 H 3.891540 4.674726 7.063035 3.837431 5.915724 38 H 5.159537 4.537278 6.319376 0.973350 2.547305 39 H 6.419170 4.489492 4.494618 2.348395 3.908843 40 H 6.954873 2.580167 2.608440 5.832431 4.986912 41 H 8.326439 5.190380 2.590350 4.773606 5.422991 42 H 5.678561 2.971323 5.834115 4.872710 2.128557 43 H 2.451321 6.819969 11.090706 6.078810 6.631672 44 H 7.964979 5.999105 6.591418 4.682890 3.127575 45 H 4.423836 8.706737 12.639708 6.987890 8.074171 46 H 4.905135 7.435440 10.098998 3.924628 6.123447 47 H 6.774301 10.870440 14.500229 8.468474 9.802960 48 H 7.116546 9.901844 12.364755 6.203304 8.291493 6 7 8 9 10 6 N 0.000000 7 N 5.225883 0.000000 8 N 7.050962 2.253730 0.000000 9 N 7.614984 10.962702 13.054605 0.000000 10 C 3.213163 2.969870 4.411997 10.375845 0.000000 11 C 2.488391 4.469015 5.834484 10.047299 1.555552 12 C 3.592386 2.427822 3.601622 10.462421 1.547728 13 C 4.647826 3.293972 4.151098 11.798483 1.531824 14 C 2.992649 5.403293 6.895954 10.063491 2.546876 15 C 1.296412 4.946100 6.476980 8.869557 2.534520 16 C 5.515016 4.082961 4.243981 12.912438 2.561572 17 C 5.450017 3.618410 4.524858 12.160287 2.551367 18 C 1.380676 6.099516 7.854560 6.862604 4.405374 19 C 6.840355 4.972969 4.703182 14.202091 3.854631 20 C 6.787284 4.587311 4.959271 13.510430 3.842506 21 C 6.102761 2.198893 1.322927 12.521123 3.526199 22 C 2.315838 6.493852 7.949702 7.761666 4.760349 23 C 7.360943 5.157711 5.021962 14.446151 4.320736 24 C 2.460718 6.876615 8.793729 5.387720 5.527523 25 C 6.533286 1.321987 1.355548 12.115401 4.072721 26 C 3.739938 8.074370 9.904359 4.831552 6.815875 27 C 2.842284 6.701514 8.799431 4.832192 5.590235 28 C 4.878188 8.967293 10.885915 3.509130 7.921989 29 C 4.226582 7.749231 9.887731 3.508719 6.891367 30 C 5.071182 8.820914 10.877378 2.595980 7.953438 31 C 6.475105 9.980695 12.062927 1.158064 9.283666 32 H 3.328745 4.933558 5.913545 10.941456 2.140781 33 H 3.036761 2.721239 4.204779 9.492243 2.159783 34 H 3.998575 3.302576 3.914424 11.070267 2.200621 35 H 2.752494 5.337574 7.093759 9.273280 2.810082 36 H 4.032739 5.492430 6.787051 11.026165 2.769338 37 H 3.215038 6.409246 7.848702 10.085211 3.494375 38 H 3.798852 2.054861 4.152332 9.743720 1.936767 39 H 5.212545 3.575178 4.906228 11.446201 2.725263 40 H 7.583434 5.776991 5.185609 15.052842 4.715123 41 H 7.523155 5.201524 5.603449 13.908898 4.717988 42 H 6.402573 3.226334 2.155260 13.076998 3.916701 43 H 3.358764 7.324509 8.677462 7.724789 5.770807 44 H 7.266237 2.101917 2.151048 12.364450 4.910839 45 H 4.092569 8.464799 10.136933 5.635981 7.100517 46 H 2.470134 5.936653 8.096382 5.651318 4.807451 47 H 5.842891 9.923992 11.780489 3.489070 8.902924 48 H 4.861856 7.898108 10.099432 3.487736 7.226027 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889852 3.861829 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839908 4.494282 17 C 3.548892 3.660677 1.395495 3.583530 4.888894 18 C 3.671031 4.426068 5.880672 4.269964 2.216375 19 C 4.441249 4.372684 2.449622 4.853321 5.829662 20 C 4.723397 4.816133 2.436818 4.643005 6.145139 21 C 4.797951 2.527898 3.431210 6.002867 5.394393 22 C 3.914093 4.506858 6.162546 4.777027 2.434704 23 C 5.056934 5.074040 2.788912 5.161390 6.512907 24 C 4.940221 5.573974 7.020012 5.312582 3.585404 25 C 5.598252 3.473945 4.010398 6.516036 6.180358 26 C 6.159377 6.719145 8.317387 6.569562 4.720264 27 C 5.225675 5.826551 7.025386 5.365123 4.128030 28 C 7.354589 7.858945 9.422857 7.643905 5.971500 29 C 6.589080 7.108367 8.299671 6.632215 5.513670 30 C 7.537820 8.027520 9.414135 7.669837 6.301562 31 C 8.921741 9.365556 10.722736 8.981853 7.721682 32 H 1.094982 2.806172 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190200 2.642764 34 H 2.721736 1.089870 2.897505 4.203613 3.034237 35 H 2.160695 4.172802 3.509393 1.090494 2.738305 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722318 38 H 3.227619 2.450272 2.685503 3.766776 3.750386 39 H 3.735664 3.917091 2.133652 3.578349 4.908648 40 H 5.159246 5.044453 3.426079 5.644752 6.480121 41 H 5.604431 5.735432 3.423563 5.339632 6.999260 42 H 4.942146 2.860752 3.752326 6.229786 5.529369 43 H 4.948824 5.364555 7.159265 5.825707 3.494257 44 H 6.457686 4.457045 4.797592 7.243223 7.037841 45 H 6.334159 6.888873 8.583803 6.863599 4.839089 46 H 4.581573 5.217825 6.174408 4.623680 3.728507 47 H 8.291674 8.766770 10.410585 8.612628 6.866393 48 H 7.060889 7.545692 8.551020 6.972857 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634783 6.767558 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402621 4.184885 6.871077 4.129578 4.804658 22 C 6.652764 7.247260 1.368387 8.008430 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911411 7.745875 1.475047 9.258595 9.117028 25 C 4.534744 4.152865 7.385255 5.131163 4.785217 26 C 9.126268 9.106660 2.508024 10.487707 10.473745 27 C 8.100024 7.516494 2.484482 9.396017 8.888728 28 C 10.322353 10.101150 3.778898 11.675171 11.479560 29 C 9.423560 8.688068 3.763899 10.701180 10.047569 30 C 10.454802 9.913675 4.266649 11.771453 11.286289 31 C 11.808813 11.139386 5.704548 13.109997 12.500603 32 H 2.766072 3.847359 4.314957 3.986232 4.812348 33 H 4.123164 4.470967 3.661025 5.449163 5.722548 34 H 2.941938 4.209915 4.682396 4.229710 5.209678 35 H 4.550429 3.773942 4.072069 5.566395 4.932699 36 H 3.379809 2.959407 5.335496 4.154860 3.803470 37 H 4.573617 4.590051 4.289791 5.531352 5.540830 38 H 3.962454 2.850666 4.918426 5.012226 4.164724 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336185 4.693500 7.096397 3.998066 5.204736 43 H 7.568391 8.282365 2.213758 8.915573 9.545274 44 H 5.408972 4.672103 8.125682 5.877824 5.187699 45 H 9.249603 9.498258 2.735426 10.614454 10.840275 46 H 7.331524 6.551550 2.673655 8.582551 7.912744 47 H 11.258275 11.134490 4.655109 12.620057 12.511604 48 H 9.762796 8.772002 4.633949 10.984694 10.096534 21 22 23 24 25 21 C 0.000000 22 C 6.838793 0.000000 23 C 4.756422 8.826557 0.000000 24 C 7.935974 2.536607 9.768553 0.000000 25 C 2.091641 7.702873 5.217593 8.164008 0.000000 26 C 9.019642 3.022337 11.072349 1.401398 9.329278 27 C 8.102229 3.766834 9.714427 1.400883 7.982266 28 C 10.096242 4.404154 12.175172 2.421992 10.203768 29 C 9.283225 4.948127 10.949269 2.422092 8.983957 30 C 10.214390 5.202875 12.118762 2.791740 10.046009 31 C 11.476863 6.616593 13.395767 4.229655 11.165140 32 H 4.769651 4.230353 4.839220 5.697246 5.924818 33 H 3.245555 3.817824 6.101951 4.694180 3.888760 34 H 2.642638 4.446226 5.187802 5.973811 4.134747 35 H 6.321480 4.870491 5.692965 4.864236 6.511049 36 H 5.984268 5.798386 4.301779 6.375707 6.461951 37 H 6.875039 4.677481 5.930371 5.330651 7.535838 38 H 3.770732 5.622571 5.056352 5.623929 3.250716 39 H 4.679942 7.217279 3.372181 7.354277 4.237074 40 H 4.581970 8.525229 2.163095 9.987343 5.830077 41 H 5.641245 9.388977 2.141594 9.781056 5.299131 42 H 1.081186 6.863224 4.882296 8.275331 3.152559 43 H 7.558659 1.079931 9.797254 2.941660 8.489009 44 H 3.136003 8.552049 5.751031 8.775876 1.080514 45 H 9.163852 2.726648 11.317425 2.162043 9.695373 46 H 7.457106 4.031384 8.803731 2.146765 7.220778 47 H 10.970509 5.067831 13.169758 3.406303 11.140364 48 H 9.612624 5.890393 11.101030 3.406751 9.088451 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152854 8.075670 7.531880 8.391885 33 H 5.793969 4.974060 6.893719 6.218464 7.075105 34 H 7.004472 6.441813 8.237034 7.763161 8.570203 35 H 6.184700 4.663341 7.125243 5.846755 6.979252 36 H 7.651414 6.350106 8.709231 7.585750 8.679472 37 H 6.461343 5.534580 7.555028 6.775363 7.690661 38 H 6.962716 5.268645 7.825776 6.358761 7.562031 39 H 8.745068 6.945773 9.631629 8.025419 9.311109 40 H 11.158248 10.231463 12.394074 11.563462 12.578624 41 H 11.162329 9.422296 12.094417 10.502074 11.793531 42 H 9.289248 8.602873 10.445428 9.838530 10.693839 43 H 2.915830 4.304333 4.246504 5.302460 5.276730 44 H 9.947876 8.450149 10.721568 9.342924 10.443897 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400806 3.328656 0.000000 34 H 9.948938 2.561722 1.782501 0.000000 35 H 8.227830 3.061641 4.270746 4.700124 0.000000 36 H 9.964092 2.502123 4.748384 4.521420 1.777446 37 H 9.003258 2.487971 4.909418 4.831386 1.774742 38 H 8.742600 4.038741 2.568723 3.507330 3.451258 39 H 10.468103 4.301946 4.513874 4.670642 3.444749 40 H 13.943662 4.520843 6.127501 4.696107 6.452383 41 H 12.943710 5.786632 6.577094 6.217061 5.483992 42 H 12.002990 4.678395 3.636191 2.534511 6.707332 43 H 6.618759 5.166375 4.632641 5.208064 5.933093 44 H 11.474947 6.864969 4.778420 5.186550 7.124944 45 H 4.587305 6.825599 5.997886 7.008160 6.640110 46 H 4.600529 5.593203 4.470925 5.942178 3.822974 47 H 2.674482 8.950905 7.788131 9.076905 8.139957 48 H 2.673190 8.068386 6.704382 8.303152 6.075088 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801581 0.000000 39 H 3.097200 4.633676 2.389004 0.000000 40 H 4.973715 6.199896 5.988068 4.955817 0.000000 41 H 4.461138 6.230685 4.723856 2.501634 4.297755 42 H 6.204811 6.991375 4.582105 5.345908 4.213240 43 H 6.842570 5.654552 6.600931 8.272238 9.366267 44 H 7.148842 8.296947 3.767698 4.597795 6.605413 45 H 7.951036 6.661112 7.482483 9.248831 11.197186 46 H 5.534218 4.945380 4.347683 5.924012 9.469618 47 H 9.689436 8.460524 8.859908 10.691181 13.301841 48 H 7.841341 7.199092 6.451512 8.004095 11.903517 41 42 43 44 45 41 H 0.000000 42 H 6.127507 0.000000 43 H 10.431394 7.514584 0.000000 44 H 5.501823 4.169017 9.341498 0.000000 45 H 11.600508 9.311740 2.266639 10.393278 0.000000 46 H 8.400491 8.025067 4.774355 7.657021 4.295509 47 H 13.147518 11.272910 4.702305 11.668676 2.461120 48 H 10.446429 10.258384 6.322360 9.332957 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5903612008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3359 2814. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000918 -0.000003116 -0.000001974 2 9 0.000000522 -0.000002423 -0.000000114 3 9 -0.000000372 0.000001281 0.000000692 4 8 -0.000000377 0.000001408 0.000000719 5 7 0.000000137 -0.000001109 0.000003214 6 7 -0.000000038 -0.000000251 -0.000001656 7 7 -0.000000245 0.000000256 0.000004400 8 7 -0.000000304 -0.000001295 0.000005301 9 7 -0.000000596 0.000002742 -0.000001179 10 6 -0.000000227 0.000000047 0.000000260 11 6 0.000000225 -0.000000425 -0.000001569 12 6 0.000000141 -0.000001332 0.000001458 13 6 -0.000000154 0.000000287 0.000000437 14 6 -0.000000024 0.000001059 -0.000002702 15 6 0.000000433 -0.000001119 -0.000001710 16 6 0.000000254 -0.000000819 -0.000000021 17 6 -0.000000296 0.000001929 0.000000927 18 6 0.000000297 -0.000001121 -0.000001647 19 6 0.000000221 -0.000000621 0.000000418 20 6 -0.000000523 0.000002284 0.000000729 21 6 0.000000331 -0.000002138 0.000003731 22 6 0.000000621 -0.000002829 -0.000001881 23 6 -0.000000303 0.000000964 0.000000680 24 6 0.000000221 -0.000000283 -0.000001666 25 6 -0.000000303 0.000000187 0.000005122 26 6 0.000000492 -0.000001113 -0.000002023 27 6 -0.000000168 0.000001335 -0.000001209 28 6 0.000000192 -0.000000336 -0.000002065 29 6 -0.000000330 0.000002119 -0.000001009 30 6 -0.000000254 0.000001249 -0.000001342 31 6 -0.000000310 0.000002083 -0.000001336 32 1 0.000000446 -0.000001438 -0.000001895 33 1 0.000000196 -0.000001464 0.000001582 34 1 0.000000535 -0.000002569 0.000001031 35 1 -0.000000292 0.000001980 -0.000002392 36 1 -0.000000140 0.000001473 -0.000002669 37 1 0.000000105 0.000000640 -0.000004018 38 1 -0.000000412 0.000001506 0.000001894 39 1 -0.000000718 0.000002922 0.000000828 40 1 0.000000306 -0.000001602 0.000000118 41 1 -0.000000828 0.000003495 0.000001029 42 1 0.000000443 -0.000003144 0.000003459 43 1 0.000000910 -0.000003731 -0.000002093 44 1 -0.000000626 0.000001076 0.000006251 45 1 0.000000654 -0.000002367 -0.000002466 46 1 -0.000000396 0.000001942 -0.000000794 47 1 0.000000325 -0.000000969 -0.000002274 48 1 -0.000000689 0.000003352 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000078 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -1.50D-11 DEPred=-1.13D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.20708936D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00002 0.00002 -2.90085 D6 -0.82200 0.00000 0.00000 0.00002 0.00002 -0.82198 D7 1.29999 -0.00000 0.00000 0.00002 0.00002 1.30001 D8 3.02899 -0.00000 0.00000 -0.00003 -0.00003 3.02896 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00003 -0.00003 -1.01979 D11 1.05771 -0.00000 0.00000 -0.00003 -0.00003 1.05768 D12 3.12697 -0.00000 0.00000 -0.00003 -0.00003 3.12694 D13 1.96672 -0.00000 0.00000 -0.00007 -0.00007 1.96665 D14 -2.23900 -0.00000 0.00000 -0.00007 -0.00007 -2.23907 D15 -0.16974 -0.00000 0.00000 -0.00007 -0.00007 -0.16981 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00003 0.00003 -3.01908 D19 0.12975 0.00000 0.00000 0.00004 0.00004 0.12978 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92973 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22381 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00990 D33 -2.99581 -0.00000 0.00000 -0.00001 -0.00001 -2.99582 D34 -0.84227 -0.00000 0.00000 -0.00001 -0.00001 -0.84228 D35 1.20721 -0.00000 0.00000 -0.00001 -0.00001 1.20720 D36 1.16423 0.00000 0.00000 -0.00001 -0.00001 1.16422 D37 -2.96542 -0.00000 0.00000 -0.00001 -0.00001 -2.96543 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04300 D49 0.09974 -0.00000 0.00000 -0.00002 -0.00002 0.09973 D50 1.18183 -0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00002 -0.00002 -1.95865 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00002 -0.00002 2.20571 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00001 -0.00001 0.88158 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96504 -0.00000 0.00000 -0.00001 -0.00001 2.96503 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18415 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19218 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000031 0.000004 NO Predicted change in Energy=-4.908143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758492 -1.549759 2.613168 2 9 0 -3.555813 -0.925803 1.739878 3 9 0 -6.938341 -0.987060 -1.492581 4 8 0 -0.783345 0.307729 -1.220942 5 7 0 -2.204901 2.004745 0.785077 6 7 0 1.569477 -1.036501 0.238554 7 7 0 -1.995491 2.742880 -0.324564 8 7 0 -3.831109 3.466040 0.764859 9 7 0 8.697607 0.778763 -1.731867 10 6 0 -1.506804 -0.179094 -0.116095 11 6 0 -0.867420 -1.537308 0.291562 12 6 0 -1.388686 0.834273 1.047778 13 6 0 -2.976212 -0.397392 -0.489819 14 6 0 -0.783724 -2.490937 -0.902931 15 6 0 0.499038 -1.348824 0.899839 16 6 0 -3.934696 -0.765140 0.452709 17 6 0 -3.419981 -0.236688 -1.803077 18 6 0 2.669540 -0.932276 1.066363 19 6 0 -5.270002 -0.969430 0.152010 20 6 0 -4.751618 -0.432609 -2.158584 21 6 0 -3.307991 2.438336 1.413172 22 6 0 2.416833 -1.173158 2.389465 23 6 0 -5.651468 -0.795721 -1.169794 24 6 0 3.974370 -0.574140 0.479063 25 6 0 -2.994504 3.608083 -0.292225 26 6 0 5.158479 -0.666089 1.222937 27 6 0 4.034983 -0.132638 -0.849047 28 6 0 6.375838 -0.316984 0.660352 29 6 0 5.247866 0.217478 -1.423063 30 6 0 6.421638 0.126949 -0.666870 31 6 0 7.682354 0.487982 -1.256661 32 1 0 -1.519054 -1.968845 1.058462 33 1 0 -0.344516 1.144795 1.133334 34 1 0 -1.720179 0.407366 1.994182 35 1 0 -0.125943 -2.073291 -1.665869 36 1 0 -1.773975 -2.651230 -1.335276 37 1 0 -0.383414 -3.454976 -0.582189 38 1 0 -1.027212 1.242345 -1.341076 39 1 0 -2.694785 0.040921 -2.558914 40 1 0 -5.980316 -1.250655 0.919195 41 1 0 -5.092937 -0.308876 -3.179135 42 1 0 -3.676213 1.985181 2.323131 43 1 0 3.096216 -1.142900 3.228378 44 1 0 -3.115915 4.364883 -1.053818 45 1 0 5.135638 -1.024005 2.246409 46 1 0 3.118271 -0.065563 -1.422789 47 1 0 7.289910 -0.391348 1.238458 48 1 0 5.291616 0.561307 -2.450370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445805 0.000000 3 F 8.741569 4.679107 0.000000 4 O 4.530775 4.239651 6.295573 0.000000 5 N 4.975752 3.365223 6.045170 2.987440 0.000000 6 N 2.561234 5.341799 8.682294 3.077800 4.877888 7 N 5.885698 4.489517 6.301467 2.864045 1.349073 8 N 7.045489 4.507187 5.880563 4.817385 2.186400 9 N 9.345100 12.849313 15.737162 9.506385 11.256230 10 C 3.802521 2.863678 5.661194 1.407507 2.463453 11 C 2.834360 3.114324 6.351537 2.387237 3.818187 12 C 3.569933 2.876336 6.369407 2.406403 1.450939 13 C 4.990439 2.363621 4.129372 2.416692 2.826754 14 C 3.953125 4.137459 6.363069 2.816675 5.008021 15 C 1.744473 4.162503 7.821071 2.981004 4.309394 16 C 5.225822 1.351358 3.585427 3.726012 3.282518 17 C 6.219888 3.611906 3.610862 2.754473 3.633041 18 C 2.534955 6.261684 9.942966 4.323400 5.697840 19 C 6.537340 2.337022 2.342722 4.862739 4.317562 20 C 7.374208 4.107456 2.352177 4.144208 4.592559 21 C 5.820754 3.389040 5.775481 4.225149 1.341385 22 C 1.715217 6.012957 10.130361 5.046702 5.833828 23 C 7.481107 3.588159 1.340464 4.991878 4.852109 24 C 3.980968 7.643100 11.097078 5.128700 6.702811 25 C 7.009252 5.000064 6.173333 4.079715 2.086803 26 C 4.698244 8.733473 12.402020 6.498164 7.845026 27 C 4.972983 8.059270 11.025336 4.852681 6.795213 28 C 6.073533 10.008682 13.503758 7.428555 8.890166 29 C 6.290371 9.424227 12.245791 6.035272 7.975835 30 C 6.755829 10.317473 13.431748 7.228516 8.947147 31 C 8.189495 11.716417 14.696807 8.467693 10.209166 32 H 2.789257 2.387604 6.069629 3.304503 4.041602 33 H 3.266061 3.868812 7.410720 2.536901 2.078901 34 H 3.218274 2.282885 6.428931 3.350315 2.061191 35 H 4.400735 4.967882 6.900630 2.509859 5.192261 36 H 4.818385 3.950774 5.428157 3.122476 5.134169 37 H 3.891543 4.674701 7.063038 3.837434 5.915724 38 H 5.159518 4.537287 6.319387 0.973350 2.547299 39 H 6.419175 4.489492 4.494617 2.348394 3.908819 40 H 6.954893 2.580167 2.608439 5.832431 4.986920 41 H 8.326451 5.190380 2.590350 4.773605 5.422967 42 H 5.678602 2.971281 5.833982 4.872677 2.128557 43 H 2.451320 6.819989 11.090720 6.078796 6.631684 44 H 7.964973 5.999134 6.591415 4.682875 3.127576 45 H 4.423838 8.706752 12.639714 6.987875 8.074176 46 H 4.905135 7.435447 10.098984 3.924626 6.123479 47 H 6.774302 10.870454 14.500227 8.468459 9.802971 48 H 7.116547 9.901852 12.364734 6.203301 8.291525 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050971 2.253730 0.000000 9 N 7.614984 10.962691 13.054647 0.000000 10 C 3.213164 2.969883 4.411969 10.375847 0.000000 11 C 2.488390 4.469023 5.834463 10.047298 1.555553 12 C 3.592404 2.427822 3.601621 10.462448 1.547729 13 C 4.647824 3.293999 4.151044 11.798477 1.531824 14 C 2.992645 5.403307 6.895916 10.063483 2.546875 15 C 1.296411 4.946097 6.476982 8.869557 2.534520 16 C 5.515017 4.082998 4.243943 12.912439 2.561571 17 C 5.450014 3.618425 4.524768 12.160269 2.551367 18 C 1.380677 6.099505 7.854586 6.862604 4.405376 19 C 6.840355 4.973006 4.703126 14.202087 3.854630 20 C 6.787282 4.587330 4.959165 13.510409 3.842505 21 C 6.102779 2.198893 1.322927 12.521175 3.526170 22 C 2.315838 6.493837 7.949735 7.761668 4.760349 23 C 7.360942 5.157740 5.021872 14.446137 4.320736 24 C 2.460718 6.876603 8.793761 5.387720 5.527526 25 C 6.533284 1.321987 1.355549 12.115406 4.072712 26 C 3.739940 8.074349 9.904393 4.831552 6.815876 27 C 2.842282 6.701515 8.799465 4.832192 5.590240 28 C 4.878189 8.967272 10.885952 3.509129 7.921990 29 C 4.226580 7.749231 9.887767 3.508719 6.891371 30 C 5.071181 8.820902 10.877416 2.595980 7.953439 31 C 6.475105 9.980684 12.062968 1.158064 9.283668 32 H 3.328744 4.933570 5.913525 10.941455 2.140782 33 H 3.036783 2.721224 4.204792 9.492278 2.159784 34 H 3.998602 3.302576 3.914428 11.070304 2.200621 35 H 2.752491 5.337585 7.093721 9.273273 2.810082 36 H 4.032736 5.492452 6.786999 11.026158 2.769339 37 H 3.215031 6.409258 7.848669 10.085199 3.494375 38 H 3.798837 2.054864 4.152303 9.743702 1.936769 39 H 5.212542 3.575180 4.906133 11.446178 2.725265 40 H 7.583436 5.777031 5.185568 15.052843 4.715122 41 H 7.523151 5.201535 5.603329 13.908869 4.717988 42 H 6.402600 3.226333 2.155260 13.077074 3.916662 43 H 3.358765 7.324491 8.677504 7.724792 5.770807 44 H 7.266228 2.101917 2.151048 12.364437 4.910834 45 H 4.092572 8.464770 10.136964 5.635980 7.100516 46 H 2.470131 5.936666 8.096413 5.651319 4.807458 47 H 5.842892 9.923966 11.780526 3.489069 8.902923 48 H 4.861854 7.898116 10.099469 3.487737 7.226032 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902341 3.059509 0.000000 15 C 1.507560 2.889861 3.861830 2.489956 0.000000 16 C 3.167079 3.065027 1.393660 3.839891 4.494286 17 C 3.548901 3.660669 1.395495 3.583539 4.888897 18 C 3.671030 4.426086 5.880673 4.269961 2.216375 19 C 4.441249 4.372683 2.449622 4.853306 5.829667 20 C 4.723406 4.816125 2.436818 4.643012 6.145144 21 C 4.797931 2.527897 3.431152 6.002832 5.394401 22 C 3.914093 4.506870 6.162550 4.777026 2.434704 23 C 5.056939 5.074034 2.788912 5.161386 6.512913 24 C 4.940221 5.573996 7.020011 5.312577 3.585404 25 C 5.598245 3.473944 4.010387 6.516023 6.180354 26 C 6.159378 6.719161 8.317387 6.569563 4.720265 27 C 5.225672 5.826581 7.025382 5.365111 4.128029 28 C 7.354589 7.858964 9.422855 7.643903 5.971501 29 C 6.589077 7.108397 8.299667 6.632203 5.513669 30 C 7.537819 8.027545 9.414131 7.669830 6.301561 31 C 8.921739 9.365582 10.722731 8.981846 7.721682 32 H 1.094982 2.806168 2.643851 2.158785 2.117140 33 H 2.859316 1.092719 3.455255 4.190206 2.642771 34 H 2.721740 1.089870 2.897501 4.203614 3.034256 35 H 2.160695 4.172808 3.509382 1.090494 2.738305 36 H 2.170084 4.239825 2.690717 1.092343 3.443630 37 H 2.162210 4.697342 4.009982 1.092015 2.722317 38 H 3.227617 2.450267 2.685512 3.766782 3.750373 39 H 3.735677 3.917081 2.133653 3.578371 4.908652 40 H 5.159244 5.044454 3.426079 5.644733 6.480126 41 H 5.604443 5.735422 3.423563 5.339645 6.999265 42 H 4.942117 2.860751 3.752245 6.229735 5.529382 43 H 4.948824 5.364566 7.159270 5.825706 3.494256 44 H 6.457681 4.457044 4.797590 7.243214 7.037834 45 H 6.334162 6.888883 8.583804 6.863605 4.839092 46 H 4.581568 5.217860 6.174404 4.623662 3.728504 47 H 8.291675 8.766786 10.410583 8.612629 6.866394 48 H 7.060886 7.545726 8.551014 6.972841 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634789 6.767555 0.000000 19 C 1.383907 2.789598 7.992105 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402574 4.184801 6.871112 4.129514 4.804563 22 C 6.652775 7.247261 1.368388 8.008443 8.521728 23 C 2.362364 2.386022 8.617321 1.386672 1.385383 24 C 7.911415 7.745868 1.475047 9.258598 9.117021 25 C 4.534751 4.152827 7.385257 5.131166 4.785179 26 C 9.126274 9.106653 2.508025 10.487713 10.473739 27 C 8.100025 7.516482 2.484482 9.396015 8.888714 28 C 10.322357 10.101139 3.778899 11.675174 11.479549 29 C 9.423561 8.688052 3.763900 10.701176 10.047551 30 C 10.454804 9.913660 4.266649 11.771451 11.286273 31 C 11.808815 11.139370 5.704549 13.109994 12.500584 32 H 2.766074 3.847376 4.314957 3.986239 4.812367 33 H 4.123165 4.470961 3.661044 5.449162 5.722541 34 H 2.941937 4.209907 4.682427 4.229706 5.209668 35 H 4.550410 3.773940 4.072067 5.566376 4.932694 36 H 3.379784 2.959423 5.335493 4.154838 3.803482 37 H 4.573602 4.590064 4.289786 5.531341 5.540842 38 H 3.962464 2.850672 4.918405 5.012238 4.164732 39 H 3.355144 1.083635 6.547192 3.873198 2.148269 40 H 2.153577 3.872235 8.656964 1.082684 3.413447 41 H 3.839270 2.167378 8.869551 3.400619 1.083205 42 H 3.336099 4.693395 7.096450 3.997956 5.204611 43 H 7.568405 8.282366 2.213758 8.915589 9.545280 44 H 5.408989 4.672077 8.125673 5.877841 5.187674 45 H 9.249612 9.498254 2.735427 10.614463 10.840274 46 H 7.331523 6.551537 2.673655 8.582546 7.912728 47 H 11.258281 11.134479 4.655109 12.620061 12.511594 48 H 9.762795 8.771984 4.633949 10.984686 10.096512 21 22 23 24 25 21 C 0.000000 22 C 6.838834 0.000000 23 C 4.756336 8.826567 0.000000 24 C 7.936016 2.536608 9.768551 0.000000 25 C 2.091640 7.702876 5.217574 8.164011 0.000000 26 C 9.019687 3.022338 11.072349 1.401398 9.329276 27 C 8.102272 3.766836 9.714417 1.400883 7.982276 28 C 10.096290 4.404155 12.175168 2.421992 10.203767 29 C 9.283271 4.948129 10.949256 2.422093 8.983967 30 C 10.214439 5.202876 12.118752 2.791739 10.046013 31 C 11.476915 6.616595 13.395755 4.229656 11.165145 32 H 4.769629 4.230354 4.839235 5.697246 5.924815 33 H 3.245573 3.817830 6.101946 4.694207 3.888758 34 H 2.642643 4.446254 5.187794 5.973845 4.134749 35 H 6.321448 4.870491 5.692952 4.864232 6.511033 36 H 5.984217 5.798385 4.301773 6.375704 6.461938 37 H 6.875009 4.677479 5.930372 5.330643 7.535826 38 H 3.770707 5.622547 5.056362 5.623908 3.250699 39 H 4.679859 7.217276 3.372181 7.354266 4.237021 40 H 4.581920 8.525246 2.163095 9.987350 5.830089 41 H 5.641143 9.388980 2.141594 9.781045 5.299079 42 H 1.081186 6.863288 4.882169 8.275393 3.152559 43 H 7.558710 1.079931 9.797266 2.941662 8.489014 44 H 3.136003 8.552041 5.751028 8.775865 1.080514 45 H 9.163894 2.726648 11.317430 2.162044 9.695365 46 H 7.457146 4.031385 8.803718 2.146765 7.220794 47 H 10.970558 5.067832 13.169756 3.406303 11.140359 48 H 9.612670 5.890395 11.101013 3.406752 9.088466 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805415 6.152851 8.075670 7.531878 8.391884 33 H 5.793987 4.974101 6.893741 6.218506 7.075138 34 H 7.004503 6.441851 8.237067 7.763200 8.570240 35 H 6.184701 4.663329 7.125242 5.846743 6.979246 36 H 7.651415 6.350096 8.709230 7.585739 8.679465 37 H 6.461342 5.534562 7.555024 6.775345 7.690649 38 H 6.962690 5.268633 7.825750 6.358748 7.562012 39 H 8.745056 6.945757 9.631613 8.025399 9.311089 40 H 11.158258 10.231464 12.394082 11.563462 12.578627 41 H 11.162319 9.422277 12.094401 10.502050 11.793509 42 H 9.289318 8.602931 10.445503 9.838594 10.693910 43 H 2.915831 4.304336 4.246506 5.302464 5.276733 44 H 9.947858 8.450147 10.721550 9.342920 10.443885 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400840 3.328649 0.000000 34 H 9.948975 2.561719 1.782501 0.000000 35 H 8.227823 3.061641 4.270760 4.700130 0.000000 36 H 9.964085 2.502122 4.748389 4.521415 1.777446 37 H 9.003246 2.487971 4.909423 4.831389 1.774742 38 H 8.742581 4.038742 2.568715 3.507326 3.451263 39 H 10.468082 4.301966 4.513867 4.670634 3.444760 40 H 13.943663 4.520846 6.127502 4.696104 6.452361 41 H 12.943684 5.786654 6.577086 6.217050 5.483992 42 H 12.003065 4.678359 3.636216 2.534517 6.707289 43 H 6.618762 5.166375 4.632645 5.208092 5.933093 44 H 11.474935 6.864970 4.778415 5.186552 7.124930 45 H 4.587305 6.825603 5.997893 7.008186 6.640117 46 H 4.600529 5.593199 4.470976 5.942218 3.822954 47 H 2.674482 8.950907 7.788148 9.076936 8.139958 48 H 2.673191 8.068383 6.704430 8.303193 6.075072 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964544 4.801584 0.000000 39 H 3.097234 4.633700 2.389005 0.000000 40 H 4.973686 6.199879 5.988081 4.955817 0.000000 41 H 4.461160 6.230705 4.723862 2.501633 4.297755 42 H 6.204736 6.991332 4.582076 5.345812 4.213141 43 H 6.842569 5.654550 6.600906 8.272235 9.366289 44 H 7.148837 8.296939 3.767684 4.597751 6.605440 45 H 7.951042 6.661120 7.482453 9.248822 11.197200 46 H 5.534202 4.945354 4.347680 5.923996 9.469615 47 H 9.689436 8.460524 8.859880 10.691165 13.301851 48 H 7.841327 7.199069 6.451506 8.004072 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127376 0.000000 43 H 10.431397 7.514663 0.000000 44 H 5.501783 4.169017 9.341491 0.000000 45 H 11.600504 9.311810 2.266637 10.393255 0.000000 46 H 8.400469 8.025115 4.774359 7.657027 4.295509 47 H 13.147503 11.272988 4.702306 11.668653 2.461119 48 H 10.446400 10.258445 6.322364 9.332959 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894093 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5912442994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000002 -0.000001 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2582. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2582. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1621 763. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000003132 -0.000002043 2 9 0.000000467 -0.000002427 -0.000000057 3 9 -0.000000266 0.000001271 0.000000724 4 8 -0.000000275 0.000001434 0.000000655 5 7 -0.000000236 -0.000001020 0.000002737 6 7 0.000000519 -0.000000132 -0.000001394 7 7 -0.000000282 0.000000086 0.000003494 8 7 0.000000122 -0.000001236 0.000005344 9 7 -0.000000342 0.000002792 -0.000001315 10 6 0.000000277 -0.000000115 0.000000330 11 6 0.000000090 -0.000000367 -0.000001531 12 6 0.000000367 -0.000001356 0.000001565 13 6 -0.000000172 0.000000418 0.000000316 14 6 -0.000000099 0.000000912 -0.000002806 15 6 0.000000118 -0.000001102 -0.000001549 16 6 0.000000170 -0.000000948 0.000000485 17 6 -0.000000631 0.000001958 0.000000503 18 6 0.000000497 -0.000001067 -0.000001779 19 6 -0.000000037 -0.000000586 0.000000156 20 6 -0.000000554 0.000002236 0.000000883 21 6 0.000000229 -0.000002001 0.000004376 22 6 0.000000891 -0.000002716 -0.000002183 23 6 -0.000000170 0.000001018 0.000000536 24 6 0.000000024 -0.000000343 -0.000001610 25 6 -0.000000241 0.000000048 0.000005569 26 6 0.000000204 -0.000001118 -0.000002141 27 6 -0.000000255 0.000001292 -0.000001014 28 6 0.000000190 -0.000000300 -0.000001908 29 6 -0.000000371 0.000002046 -0.000000870 30 6 0.000000020 0.000001353 -0.000001598 31 6 -0.000000721 0.000001992 -0.000001133 32 1 0.000000404 -0.000001407 -0.000001920 33 1 0.000000177 -0.000001382 0.000001637 34 1 0.000000413 -0.000002680 0.000001073 35 1 -0.000000248 0.000002054 -0.000002411 36 1 -0.000000155 0.000001471 -0.000002669 37 1 0.000000111 0.000000697 -0.000004014 38 1 -0.000000481 0.000001584 0.000001896 39 1 -0.000000621 0.000002864 0.000000893 40 1 0.000000373 -0.000001596 0.000000188 41 1 -0.000000796 0.000003461 0.000001109 42 1 0.000000364 -0.000003143 0.000003539 43 1 0.000000971 -0.000003718 -0.000002137 44 1 -0.000000593 0.000000982 0.000006251 45 1 0.000000662 -0.000002410 -0.000002495 46 1 -0.000000331 0.000001955 -0.000000779 47 1 0.000000377 -0.000001012 -0.000002286 48 1 -0.000000694 0.000003388 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000088 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -6.82D-12 DEPred=-4.91D-11 R= 1.39D-01 Trust test= 1.39D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.14660694D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49794 0.50206 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 -0.00000 0.00000 -0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90085 0.00000 -0.00001 0.00000 -0.00001 -2.90086 D6 -0.82198 -0.00000 -0.00001 0.00000 -0.00001 -0.82199 D7 1.30001 0.00000 -0.00001 0.00000 -0.00001 1.30000 D8 3.02896 0.00000 0.00001 0.00000 0.00002 3.02898 D9 0.01396 0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01979 0.00000 0.00002 -0.00000 0.00001 -1.01977 D11 1.05768 0.00000 0.00002 -0.00000 0.00002 1.05769 D12 3.12694 0.00000 0.00002 -0.00000 0.00002 3.12695 D13 1.96665 0.00000 0.00004 0.00000 0.00004 1.96668 D14 -2.23907 0.00000 0.00004 0.00000 0.00004 -2.23904 D15 -0.16981 0.00000 0.00004 0.00000 0.00004 -0.16978 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01908 -0.00000 -0.00002 -0.00000 -0.00002 -3.01910 D19 0.12978 -0.00000 -0.00002 -0.00000 -0.00002 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 -0.00000 0.00001 -0.00000 0.00000 -0.92972 D31 1.22381 0.00000 0.00001 -0.00000 0.00000 1.22382 D32 -3.00990 -0.00000 0.00001 -0.00000 0.00000 -3.00989 D33 -2.99582 0.00000 0.00001 -0.00000 0.00000 -2.99581 D34 -0.84228 0.00000 0.00001 -0.00000 0.00001 -0.84227 D35 1.20720 0.00000 0.00001 -0.00000 0.00000 1.20720 D36 1.16422 0.00000 0.00001 -0.00000 0.00000 1.16422 D37 -2.96543 0.00000 0.00001 -0.00000 0.00001 -2.96542 D38 -0.91595 -0.00000 0.00001 -0.00000 0.00000 -0.91595 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 -0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 0.00000 1.25925 D48 -3.04300 0.00000 0.00001 -0.00000 0.00000 -3.04299 D49 0.09973 0.00000 0.00001 -0.00000 0.00001 0.09973 D50 1.18182 -0.00000 0.00001 -0.00000 0.00000 1.18182 D51 -1.95865 -0.00000 0.00001 -0.00000 0.00001 -1.95864 D52 -0.93701 0.00000 0.00001 -0.00000 0.00000 -0.93700 D53 2.20571 0.00000 0.00001 -0.00000 0.00001 2.20572 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 -0.00000 0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00000 0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88158 0.00000 0.00000 -0.00000 0.00000 0.88159 D67 -0.17301 0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96503 0.00000 0.00000 -0.00000 0.00000 2.96503 D69 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 D71 -3.13513 -0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00001 0.00000 0.00001 -2.95749 D90 0.18415 0.00000 0.00001 0.00000 0.00001 0.18416 D91 0.19218 0.00000 0.00001 0.00000 0.00001 0.19219 D92 -2.94935 0.00000 0.00001 0.00000 0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 0.00000 3.13524 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 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 0.000014 0.000004 NO Predicted change in Energy=-3.529197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758485 -1.549758 2.613163 2 9 0 -3.555812 -0.925792 1.739879 3 9 0 -6.938345 -0.987071 -1.492575 4 8 0 -0.783349 0.307724 -1.220953 5 7 0 -2.204898 2.004744 0.785069 6 7 0 1.569475 -1.036501 0.238551 7 7 0 -1.995505 2.742869 -0.324581 8 7 0 -3.831084 3.466063 0.764886 9 7 0 8.697608 0.778767 -1.731856 10 6 0 -1.506805 -0.179096 -0.116104 11 6 0 -0.867422 -1.537310 0.291555 12 6 0 -1.388683 0.834272 1.047768 13 6 0 -2.976215 -0.397395 -0.489823 14 6 0 -0.783723 -2.490939 -0.902938 15 6 0 0.499035 -1.348825 0.899834 16 6 0 -3.934697 -0.765136 0.452710 17 6 0 -3.419986 -0.236702 -1.803082 18 6 0 2.669537 -0.932275 1.066362 19 6 0 -5.270004 -0.969428 0.152014 20 6 0 -4.751623 -0.432625 -2.158585 21 6 0 -3.307965 2.438356 1.413191 22 6 0 2.416828 -1.173157 2.389464 23 6 0 -5.651472 -0.795730 -1.169791 24 6 0 3.974367 -0.574138 0.479065 25 6 0 -2.994504 3.608087 -0.292221 26 6 0 5.158476 -0.666095 1.222938 27 6 0 4.034982 -0.132628 -0.849042 28 6 0 6.375836 -0.316990 0.660357 29 6 0 5.247866 0.217489 -1.423055 30 6 0 6.421637 0.126953 -0.666863 31 6 0 7.682354 0.487985 -1.256651 32 1 0 -1.519056 -1.968847 1.058454 33 1 0 -0.344512 1.144794 1.133320 34 1 0 -1.720172 0.407366 1.994173 35 1 0 -0.125941 -2.073293 -1.665875 36 1 0 -1.773973 -2.651232 -1.335285 37 1 0 -0.383414 -3.454978 -0.582195 38 1 0 -1.027222 1.242338 -1.341092 39 1 0 -2.694790 0.040902 -2.558921 40 1 0 -5.980316 -1.250648 0.919202 41 1 0 -5.092944 -0.308901 -3.179137 42 1 0 -3.676171 1.985212 2.323163 43 1 0 3.096209 -1.142898 3.228378 44 1 0 -3.115924 4.364884 -1.053816 45 1 0 5.135634 -1.024020 2.246407 46 1 0 3.118270 -0.065547 -1.422785 47 1 0 7.289908 -0.391361 1.238462 48 1 0 5.291617 0.561325 -2.450360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445798 0.000000 3 F 8.741562 4.679107 0.000000 4 O 4.530777 4.239651 6.295574 0.000000 5 N 4.975747 3.365215 6.045175 2.987441 0.000000 6 N 2.561234 5.341799 8.682295 3.077804 4.877884 7 N 5.885699 4.489502 6.301454 2.864042 1.349073 8 N 7.045477 4.507192 5.880613 4.817401 2.186399 9 N 9.345100 12.849310 15.737168 9.506390 11.256224 10 C 3.802519 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114328 6.351535 2.387237 3.818187 12 C 3.569929 2.876333 6.369410 2.406403 1.450939 13 C 4.990436 2.363622 4.129371 2.416693 2.826756 14 C 3.953125 4.137469 6.363070 2.816674 5.008021 15 C 1.744473 4.162502 7.821069 2.981007 4.309391 16 C 5.225816 1.351358 3.585428 3.726013 3.282515 17 C 6.219884 3.611906 3.610862 2.754474 3.633049 18 C 2.534955 6.261680 9.942965 4.323405 5.697835 19 C 6.537333 2.337022 2.342722 4.862739 4.317561 20 C 7.374202 4.107457 2.352177 4.144209 4.592568 21 C 5.820739 3.389048 5.775525 4.225162 1.341384 22 C 1.715217 6.012951 10.130356 5.046707 5.833823 23 C 7.481100 3.588159 1.340464 4.991878 4.852113 24 C 3.980968 7.643096 11.097079 5.128704 6.702805 25 C 7.009248 5.000056 6.173347 4.079724 2.086802 26 C 4.698244 8.733469 12.402020 6.498170 7.845023 27 C 4.972983 8.059267 11.025340 4.852684 6.795203 28 C 6.073533 10.008679 13.503760 7.428561 8.890163 29 C 6.290370 9.424224 12.245797 6.035275 7.975826 30 C 6.755829 10.317470 13.431753 7.228522 8.947141 31 C 8.189495 11.716414 14.696813 8.467698 10.209160 32 H 2.789257 2.387609 6.069623 3.304503 4.041601 33 H 3.266060 3.868810 7.410722 2.536901 2.078901 34 H 3.218265 2.282882 6.428934 3.350314 2.061191 35 H 4.400735 4.967890 6.900635 2.509857 5.192261 36 H 4.818385 3.950788 5.428159 3.122472 5.134171 37 H 3.891544 4.674711 7.063037 3.837433 5.915724 38 H 5.159524 4.537283 6.319382 0.973350 2.547301 39 H 6.419172 4.489492 4.494617 2.348395 3.908829 40 H 6.954885 2.580167 2.608440 5.832431 4.986918 41 H 8.326445 5.190380 2.590350 4.773606 5.422978 42 H 5.678581 2.971305 5.834047 4.872693 2.128557 43 H 2.451321 6.819982 11.090714 6.078801 6.631677 44 H 7.964972 5.999124 6.591421 4.682882 3.127576 45 H 4.423837 8.706747 12.639712 6.987881 8.074176 46 H 4.905134 7.435445 10.098989 3.924627 6.123467 47 H 6.774302 10.870450 14.500228 8.468466 9.802970 48 H 7.116546 9.901850 12.364743 6.203303 8.291514 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050968 2.253730 0.000000 9 N 7.614984 10.962700 13.054631 0.000000 10 C 3.213164 2.969877 4.411984 10.375847 0.000000 11 C 2.488390 4.469019 5.834474 10.047298 1.555552 12 C 3.592398 2.427822 3.601621 10.462440 1.547728 13 C 4.647826 3.293987 4.151072 11.798480 1.531824 14 C 2.992646 5.403301 6.895935 10.063484 2.546876 15 C 1.296411 4.946098 6.476982 8.869556 2.534520 16 C 5.515017 4.082982 4.243965 12.912439 2.561572 17 C 5.450015 3.618418 4.524813 12.160277 2.551367 18 C 1.380677 6.099510 7.854574 6.862604 4.405375 19 C 6.840356 4.972991 4.703157 14.202089 3.854631 20 C 6.787283 4.587321 4.959218 13.510417 3.842506 21 C 6.102773 2.198893 1.322927 12.521155 3.526184 22 C 2.315838 6.493842 7.949718 7.761667 4.760349 23 C 7.360943 5.157727 5.021919 14.446143 4.320736 24 C 2.460718 6.876610 8.793747 5.387720 5.527525 25 C 6.533286 1.321987 1.355548 12.115407 4.072717 26 C 3.739939 8.074361 9.904379 4.831552 6.815876 27 C 2.842283 6.701516 8.799451 4.832192 5.590239 28 C 4.878188 8.967285 10.885937 3.509129 7.921991 29 C 4.226581 7.749234 9.887753 3.508719 6.891370 30 C 5.071181 8.820911 10.877401 2.595980 7.953440 31 C 6.475105 9.980693 12.062953 1.158064 9.283668 32 H 3.328744 4.933564 5.913535 10.941455 2.140781 33 H 3.036776 2.721231 4.204785 9.492268 2.159784 34 H 3.998592 3.302576 3.914425 11.070293 2.200621 35 H 2.752492 5.337579 7.093740 9.273274 2.810082 36 H 4.032737 5.492442 6.787026 11.026159 2.769339 37 H 3.215032 6.409252 7.848686 10.085200 3.494375 38 H 3.798844 2.054862 4.152317 9.743712 1.936768 39 H 5.212543 3.575178 4.906179 11.446187 2.725264 40 H 7.583435 5.777014 5.185593 15.052843 4.715123 41 H 7.523152 5.201530 5.603388 13.908880 4.717988 42 H 6.402590 3.226334 2.155260 13.077044 3.916682 43 H 3.358764 7.324497 8.677482 7.724790 5.770806 44 H 7.266233 2.101917 2.151048 12.364446 4.910837 45 H 4.092570 8.464784 10.136951 5.635981 7.100517 46 H 2.470133 5.936661 8.096400 5.651318 4.807456 47 H 5.842891 9.923981 11.780511 3.489069 8.902924 48 H 4.861855 7.898115 10.099455 3.487736 7.226031 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059512 0.000000 15 C 1.507560 2.889857 3.861830 2.489957 0.000000 16 C 3.167081 3.065026 1.393661 3.839897 4.494285 17 C 3.548897 3.660672 1.395495 3.583535 4.888896 18 C 3.671031 4.426079 5.880673 4.269962 2.216375 19 C 4.441249 4.372684 2.449622 4.853312 5.829665 20 C 4.723403 4.816128 2.436818 4.643009 6.145141 21 C 4.797942 2.527897 3.431181 6.002850 5.394397 22 C 3.914093 4.506864 6.162548 4.777027 2.434704 23 C 5.056937 5.074036 2.788912 5.161388 6.512911 24 C 4.940221 5.573988 7.020012 5.312578 3.585404 25 C 5.598249 3.473944 4.010395 6.516030 6.180355 26 C 6.159377 6.719157 8.317388 6.569561 4.720265 27 C 5.225673 5.826571 7.025384 5.365115 4.128029 28 C 7.354589 7.858959 9.422857 7.643902 5.971500 29 C 6.589078 7.108387 8.299669 6.632207 5.513669 30 C 7.537819 8.027538 9.414133 7.669831 6.301561 31 C 8.921740 9.365574 10.722734 8.981847 7.721682 32 H 1.094982 2.806169 2.643848 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190204 2.642768 34 H 2.721738 1.089870 2.897502 4.203613 3.034249 35 H 2.160695 4.172805 3.509386 1.090494 2.738305 36 H 2.170084 4.239826 2.690720 1.092343 3.443631 37 H 2.162210 4.697341 4.009984 1.092015 2.722317 38 H 3.227618 2.450270 2.685508 3.766780 3.750378 39 H 3.735671 3.917085 2.133652 3.578362 4.908650 40 H 5.159245 5.044454 3.426079 5.644741 6.480124 41 H 5.604438 5.735426 3.423563 5.339640 6.999263 42 H 4.942132 2.860751 3.752284 6.229760 5.529377 43 H 4.948824 5.364561 7.159268 5.825707 3.494257 44 H 6.457684 4.457044 4.797594 7.243220 7.037837 45 H 6.334160 6.888881 8.583804 6.863601 4.839091 46 H 4.581570 5.217847 6.174406 4.623669 3.728505 47 H 8.291674 8.766782 10.410585 8.612627 6.866393 48 H 7.060887 7.545714 8.551017 6.972847 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634787 6.767556 0.000000 19 C 1.383907 2.789598 7.992103 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402599 4.184841 6.871097 4.129548 4.804609 22 C 6.652771 7.247260 1.368387 8.008437 8.521726 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911414 7.745871 1.475047 9.258597 9.117024 25 C 4.534751 4.152847 7.385256 5.131169 4.785200 26 C 9.126272 9.106656 2.508024 10.487711 10.473741 27 C 8.100025 7.516487 2.484482 9.396016 8.888719 28 C 10.322356 10.101144 3.778898 11.675174 11.479553 29 C 9.423561 8.688059 3.763899 10.701178 10.047558 30 C 10.454804 9.913667 4.266649 11.771452 11.286279 31 C 11.808815 11.139377 5.704548 13.109996 12.500592 32 H 2.766074 3.847369 4.314957 3.986236 4.812359 33 H 4.123165 4.470964 3.661037 5.449162 5.722544 34 H 2.941936 4.209909 4.682416 4.229707 5.209672 35 H 4.550417 3.773940 4.072067 5.566383 4.932695 36 H 3.379794 2.959417 5.335494 4.154847 3.803477 37 H 4.573608 4.590059 4.289787 5.531346 5.540837 38 H 3.962460 2.850669 4.918415 5.012232 4.164728 39 H 3.355144 1.083636 6.547194 3.873198 2.148269 40 H 2.153577 3.872235 8.656961 1.082684 3.413447 41 H 3.839270 2.167378 8.869552 3.400619 1.083205 42 H 3.336142 4.693445 7.096427 3.998011 5.204671 43 H 7.568399 8.282365 2.213758 8.915583 9.545277 44 H 5.408985 4.672092 8.125676 5.877838 5.187689 45 H 9.249609 9.498255 2.735427 10.614460 10.840274 46 H 7.331524 6.551543 2.673655 8.582548 7.912734 47 H 11.258280 11.134484 4.655109 12.620060 12.511598 48 H 9.762796 8.771992 4.633949 10.984689 10.096521 21 22 23 24 25 21 C 0.000000 22 C 6.838814 0.000000 23 C 4.756379 8.826563 0.000000 24 C 7.935999 2.536607 9.768552 0.000000 25 C 2.091640 7.702872 5.217587 8.164010 0.000000 26 C 9.019669 3.022338 11.072350 1.401398 9.329278 27 C 8.102255 3.766835 9.714421 1.400883 7.982273 28 C 10.096271 4.404155 12.175170 2.421992 10.203770 29 C 9.283253 4.948128 10.949261 2.422092 8.983964 30 C 10.214420 5.202876 12.118756 2.791739 10.046013 31 C 11.476895 6.616594 13.395760 4.229655 11.165146 32 H 4.769641 4.230354 4.839229 5.697246 5.924818 33 H 3.245563 3.817825 6.101948 4.694198 3.888758 34 H 2.642640 4.446243 5.187796 5.973833 4.134748 35 H 6.321464 4.870492 5.692957 4.864233 6.511041 36 H 5.984243 5.798385 4.301775 6.375704 6.461947 37 H 6.875024 4.677480 5.930372 5.330644 7.535833 38 H 3.770719 5.622556 5.056358 5.623918 3.250707 39 H 4.679898 7.217277 3.372181 7.354270 4.237047 40 H 4.581947 8.525239 2.163095 9.987347 5.830088 41 H 5.641192 9.388978 2.141594 9.781049 5.299106 42 H 1.081186 6.863259 4.882231 8.275367 3.152559 43 H 7.558685 1.079931 9.797262 2.941661 8.489008 44 H 3.136003 8.552042 5.751034 8.775870 1.080514 45 H 9.163877 2.726648 11.317428 2.162044 9.695370 46 H 7.457130 4.031384 8.803723 2.146765 7.220787 47 H 10.970539 5.067832 13.169757 3.406303 11.140364 48 H 9.612652 5.890394 11.101020 3.406751 9.088461 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805413 6.152852 8.075670 7.531878 8.391884 33 H 5.793982 4.974087 6.893735 6.218492 7.075128 34 H 7.004493 6.441838 8.237057 7.763186 8.570228 35 H 6.184700 4.663334 7.125241 5.846747 6.979247 36 H 7.651413 6.350100 8.709229 7.585743 8.679466 37 H 6.461340 5.534568 7.555022 6.775350 7.690651 38 H 6.962703 5.268639 7.825763 6.358755 7.562022 39 H 8.745060 6.945764 9.631619 8.025407 9.311097 40 H 11.158254 10.231464 12.394080 11.563463 12.578626 41 H 11.162323 9.422285 12.094407 10.502060 11.793518 42 H 9.289290 8.602907 10.445472 9.838568 10.693882 43 H 2.915831 4.304334 4.246505 5.302462 5.276732 44 H 9.947867 8.450149 10.721560 9.342923 10.443892 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400830 3.328651 0.000000 34 H 9.948963 2.561719 1.782501 0.000000 35 H 8.227824 3.061641 4.270755 4.700127 0.000000 36 H 9.964086 2.502123 4.748387 4.521416 1.777446 37 H 9.003248 2.487971 4.909420 4.831387 1.774742 38 H 8.742591 4.038741 2.568719 3.507328 3.451261 39 H 10.468090 4.301958 4.513870 4.670636 3.444754 40 H 13.943663 4.520845 6.127501 4.696105 6.452369 41 H 12.943694 5.786646 6.577090 6.217054 5.483991 42 H 12.003035 4.678377 3.636204 2.534514 6.707310 43 H 6.618761 5.166375 4.632641 5.208081 5.933093 44 H 11.474943 6.864970 4.778417 5.186551 7.124938 45 H 4.587305 6.825601 5.997892 7.008178 6.640113 46 H 4.600529 5.593201 4.470957 5.942203 3.822963 47 H 2.674482 8.950906 7.788144 9.076927 8.139956 48 H 2.673190 8.068384 6.704413 8.303179 6.075077 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964538 4.801583 0.000000 39 H 3.097220 4.633690 2.389004 0.000000 40 H 4.973697 6.199886 5.988075 4.955817 0.000000 41 H 4.461151 6.230697 4.723859 2.501634 4.297755 42 H 6.204773 6.991353 4.582090 5.345858 4.213191 43 H 6.842570 5.654551 6.600915 8.272235 9.366280 44 H 7.148842 8.296945 3.767691 4.597773 6.605432 45 H 7.951038 6.661113 7.482467 9.248825 11.197195 46 H 5.534209 4.945364 4.347682 5.924002 9.469616 47 H 9.689434 8.460520 8.859894 10.691172 13.301847 48 H 7.841332 7.199077 6.451510 8.004081 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127438 0.000000 43 H 10.431395 7.514626 0.000000 44 H 5.501805 4.169017 9.341490 0.000000 45 H 11.600505 9.311781 2.266639 10.393265 0.000000 46 H 8.400478 8.025095 4.774357 7.657025 4.295509 47 H 13.147509 11.272957 4.702306 11.668665 2.461120 48 H 10.446411 10.258421 6.322362 9.332960 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906989096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 64. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2825 2627. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000810 -0.000003198 -0.000001952 2 9 0.000000504 -0.000002424 -0.000000108 3 9 -0.000000317 0.000001290 0.000000709 4 8 -0.000000342 0.000001402 0.000000688 5 7 0.000000063 -0.000001210 0.000003124 6 7 0.000000212 -0.000000216 -0.000001586 7 7 -0.000000107 0.000000361 0.000004062 8 7 -0.000000096 -0.000001356 0.000005201 9 7 -0.000000540 0.000002734 -0.000001217 10 6 -0.000000006 -0.000000028 0.000000293 11 6 0.000000156 -0.000000446 -0.000001570 12 6 0.000000229 -0.000001354 0.000001504 13 6 -0.000000129 0.000000354 0.000000397 14 6 -0.000000055 0.000001010 -0.000002743 15 6 0.000000328 -0.000001024 -0.000001666 16 6 0.000000167 -0.000000882 0.000000213 17 6 -0.000000450 0.000001942 0.000000718 18 6 0.000000309 -0.000001136 -0.000001726 19 6 0.000000137 -0.000000608 0.000000292 20 6 -0.000000553 0.000002270 0.000000825 21 6 0.000000155 -0.000001969 0.000003934 22 6 0.000000738 -0.000002725 -0.000001977 23 6 -0.000000242 0.000000959 0.000000620 24 6 0.000000155 -0.000000310 -0.000001651 25 6 -0.000000476 0.000000129 0.000005372 26 6 0.000000311 -0.000001125 -0.000002061 27 6 -0.000000256 0.000001289 -0.000001063 28 6 0.000000189 -0.000000386 -0.000001771 29 6 -0.000000553 0.000002100 -0.000001085 30 6 -0.000000255 0.000001244 -0.000001367 31 6 -0.000000098 0.000002173 -0.000001427 32 1 0.000000424 -0.000001434 -0.000001911 33 1 0.000000212 -0.000001427 0.000001595 34 1 0.000000481 -0.000002597 0.000001044 35 1 -0.000000275 0.000002013 -0.000002396 36 1 -0.000000148 0.000001478 -0.000002665 37 1 0.000000110 0.000000667 -0.000004015 38 1 -0.000000434 0.000001563 0.000001891 39 1 -0.000000668 0.000002910 0.000000861 40 1 0.000000339 -0.000001603 0.000000140 41 1 -0.000000815 0.000003490 0.000001061 42 1 0.000000418 -0.000003179 0.000003473 43 1 0.000000916 -0.000003732 -0.000002118 44 1 -0.000000587 0.000001018 0.000006261 45 1 0.000000667 -0.000002360 -0.000002507 46 1 -0.000000346 0.000001939 -0.000000788 47 1 0.000000380 -0.000000970 -0.000002288 48 1 -0.000000660 0.000003367 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000069 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -3.82D-11 DEPred=-3.53D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-9.86477039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87572 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00001 0.00001 -2.90085 D6 -0.82199 0.00000 0.00000 0.00001 0.00001 -0.82198 D7 1.30000 -0.00000 0.00000 0.00001 0.00001 1.30001 D8 3.02898 -0.00000 0.00000 -0.00002 -0.00002 3.02895 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01977 -0.00000 0.00000 -0.00002 -0.00002 -1.01980 D11 1.05769 -0.00000 0.00000 -0.00002 -0.00002 1.05767 D12 3.12695 -0.00000 0.00000 -0.00002 -0.00002 3.12693 D13 1.96668 -0.00000 0.00000 -0.00005 -0.00005 1.96663 D14 -2.23904 -0.00000 0.00000 -0.00005 -0.00005 -2.23909 D15 -0.16978 -0.00000 0.00000 -0.00005 -0.00005 -0.16983 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 0.00000 0.00000 0.00003 0.00003 -3.01907 D19 0.12976 -0.00000 0.00000 0.00003 0.00003 0.12979 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00001 -0.00001 -0.92973 D31 1.22382 -0.00000 0.00000 -0.00001 -0.00001 1.22381 D32 -3.00989 -0.00000 0.00000 -0.00001 -0.00001 -3.00990 D33 -2.99581 -0.00000 0.00000 -0.00001 -0.00001 -2.99583 D34 -0.84227 -0.00000 0.00000 -0.00001 -0.00001 -0.84229 D35 1.20720 -0.00000 0.00000 -0.00001 -0.00001 1.20719 D36 1.16422 0.00000 0.00000 -0.00001 -0.00001 1.16421 D37 -2.96542 -0.00000 0.00000 -0.00001 -0.00001 -2.96544 D38 -0.91595 0.00000 0.00000 -0.00001 -0.00001 -0.91596 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 -0.00000 0.00000 -0.00001 -0.00001 -3.04300 D49 0.09973 -0.00000 0.00000 -0.00001 -0.00001 0.09972 D50 1.18182 -0.00000 0.00000 -0.00001 -0.00001 1.18181 D51 -1.95864 -0.00000 0.00000 -0.00001 -0.00001 -1.95865 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20572 -0.00000 0.00000 -0.00001 -0.00001 2.20571 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08751 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03936 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28326 -0.00000 0.00000 -0.00001 -0.00001 -1.28327 D65 -2.25645 -0.00000 0.00000 -0.00001 -0.00001 -2.25646 D66 0.88159 -0.00000 0.00000 -0.00001 -0.00001 0.88158 D67 -0.17301 -0.00000 0.00000 -0.00001 -0.00001 -0.17301 D68 2.96503 -0.00000 0.00000 -0.00001 -0.00001 2.96502 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12671 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18416 -0.00000 0.00000 -0.00001 -0.00001 0.18415 D91 0.19219 -0.00000 0.00000 -0.00001 -0.00001 0.19218 D92 -2.94934 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.225342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758497 -1.549738 2.613174 2 9 0 -3.555817 -0.925817 1.739874 3 9 0 -6.938332 -0.987067 -1.492598 4 8 0 -0.783342 0.307745 -1.220928 5 7 0 -2.204916 2.004747 0.785088 6 7 0 1.569481 -1.036494 0.238558 7 7 0 -1.995497 2.742891 -0.324545 8 7 0 -3.831142 3.466021 0.764852 9 7 0 8.697615 0.778726 -1.731886 10 6 0 -1.506804 -0.179085 -0.116086 11 6 0 -0.867416 -1.537299 0.291569 12 6 0 -1.388697 0.834278 1.047791 13 6 0 -2.976209 -0.397388 -0.489817 14 6 0 -0.783718 -2.490925 -0.902926 15 6 0 0.499042 -1.348811 0.899845 16 6 0 -3.934695 -0.765147 0.452705 17 6 0 -3.419975 -0.236678 -1.803076 18 6 0 2.669545 -0.932268 1.066364 19 6 0 -5.270000 -0.969441 0.151999 20 6 0 -4.751609 -0.432602 -2.158589 21 6 0 -3.308023 2.438320 1.413166 22 6 0 2.416839 -1.173142 2.389468 23 6 0 -5.651462 -0.795725 -1.169806 24 6 0 3.974375 -0.574139 0.479061 25 6 0 -2.994521 3.608081 -0.292218 26 6 0 5.158485 -0.666087 1.222934 27 6 0 4.034989 -0.132647 -0.849052 28 6 0 6.375845 -0.316992 0.660346 29 6 0 5.247872 0.217459 -1.423072 30 6 0 6.421645 0.126932 -0.666881 31 6 0 7.682362 0.487954 -1.256676 32 1 0 -1.519048 -1.968838 1.058469 33 1 0 -0.344529 1.144806 1.133354 34 1 0 -1.720194 0.407367 1.994192 35 1 0 -0.125942 -2.073275 -1.665865 36 1 0 -1.773970 -2.651222 -1.335268 37 1 0 -0.383403 -3.454963 -0.582185 38 1 0 -1.027210 1.242361 -1.341058 39 1 0 -2.694776 0.040941 -2.558908 40 1 0 -5.980315 -1.250674 0.919179 41 1 0 -5.092925 -0.308863 -3.179141 42 1 0 -3.676256 1.985154 2.323116 43 1 0 3.096222 -1.142882 3.228380 44 1 0 -3.115928 4.364885 -1.053807 45 1 0 5.135644 -1.023996 2.246409 46 1 0 3.118276 -0.065573 -1.422794 47 1 0 7.289917 -0.391355 1.238451 48 1 0 5.291622 0.561281 -2.450383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445811 0.000000 3 F 8.741576 4.679107 0.000000 4 O 4.530767 4.239651 6.295574 0.000000 5 N 4.975749 3.365227 6.045166 2.987439 0.000000 6 N 2.561234 5.341805 8.682294 3.077799 4.877900 7 N 5.885690 4.489526 6.301473 2.864046 1.349074 8 N 7.045490 4.507185 5.880536 4.817377 2.186400 9 N 9.345101 12.849327 15.737158 9.506390 11.256264 10 C 3.802518 2.863678 5.661194 1.407507 2.463452 11 C 2.834360 3.114321 6.351538 2.387237 3.818187 12 C 3.569930 2.876338 6.369405 2.406404 1.450939 13 C 4.990441 2.363622 4.129372 2.416692 2.826752 14 C 3.953128 4.137450 6.363064 2.816678 5.008019 15 C 1.744473 4.162506 7.821073 2.981000 4.309398 16 C 5.225827 1.351358 3.585427 3.726013 3.282518 17 C 6.219889 3.611906 3.610862 2.754474 3.633035 18 C 2.534955 6.261692 9.942967 4.323397 5.697854 19 C 6.537347 2.337022 2.342722 4.862739 4.317561 20 C 7.374211 4.107456 2.352177 4.144209 4.592553 21 C 5.820757 3.389035 5.775456 4.225141 1.341385 22 C 1.715217 6.012966 10.130365 5.046696 5.833835 23 C 7.481112 3.588159 1.340464 4.991878 4.852105 24 C 3.980968 7.643110 11.097078 5.128699 6.702831 25 C 7.009247 5.000069 6.173326 4.079711 2.086803 26 C 4.698244 8.733484 12.402021 6.498162 7.845045 27 C 4.972983 8.059280 11.025333 4.852685 6.795240 28 C 6.073533 10.008694 13.503758 7.428556 8.890190 29 C 6.290371 9.424238 12.245787 6.035276 7.975865 30 C 6.755829 10.317485 13.431746 7.228519 8.947176 31 C 8.189496 11.716430 14.696804 8.467697 10.209199 32 H 2.789259 2.387600 6.069634 3.304503 4.041600 33 H 3.266053 3.868813 7.410718 2.536902 2.078900 34 H 3.218277 2.282886 6.428928 3.350315 2.061191 35 H 4.400738 4.967873 6.900619 2.509860 5.192260 36 H 4.818387 3.950760 5.428150 3.122483 5.134167 37 H 3.891547 4.674693 7.063035 3.837435 5.915723 38 H 5.159508 4.537289 6.319389 0.973350 2.547297 39 H 6.419174 4.489493 4.494617 2.348395 3.908812 40 H 6.954901 2.580167 2.608439 5.832431 4.986921 41 H 8.326453 5.190380 2.590350 4.773606 5.422960 42 H 5.678611 2.971267 5.833945 4.872669 2.128557 43 H 2.451320 6.820000 11.090726 6.078789 6.631690 44 H 7.964967 5.999141 6.591411 4.682871 3.127576 45 H 4.423837 8.706762 12.639717 6.987871 8.074191 46 H 4.905135 7.435456 10.098980 3.924632 6.123507 47 H 6.774302 10.870466 14.500227 8.468459 9.802995 48 H 7.116547 9.901863 12.364729 6.203308 8.291559 6 7 8 9 10 6 N 0.000000 7 N 5.225887 0.000000 8 N 7.050982 2.253730 0.000000 9 N 7.614984 10.962718 13.054694 0.000000 10 C 3.213168 2.969886 4.411961 10.375856 0.000000 11 C 2.488390 4.469025 5.834456 10.047297 1.555552 12 C 3.592417 2.427822 3.601620 10.462476 1.547729 13 C 4.647826 3.294005 4.151028 11.798482 1.531824 14 C 2.992641 5.403310 6.895903 10.063473 2.546875 15 C 1.296411 4.946097 6.476985 8.869557 2.534520 16 C 5.515019 4.083007 4.243931 12.912446 2.561571 17 C 5.450013 3.618428 4.524742 12.160267 2.551367 18 C 1.380677 6.099511 7.854603 6.862605 4.405379 19 C 6.840357 4.973015 4.703108 14.202091 3.854631 20 C 6.787280 4.587333 4.959136 13.510405 3.842506 21 C 6.102793 2.198893 1.322927 12.521221 3.526162 22 C 2.315838 6.493835 7.949747 7.761669 4.760349 23 C 7.360942 5.157747 5.021847 14.446136 4.320736 24 C 2.460718 6.876616 8.793786 5.387720 5.527531 25 C 6.533292 1.321987 1.355549 12.115443 4.072709 26 C 3.739940 8.074359 9.904421 4.831552 6.815880 27 C 2.842282 6.701536 8.799496 4.832192 5.590247 28 C 4.878189 8.967287 10.885986 3.509130 7.921996 29 C 4.226580 7.749256 9.887804 3.508720 6.891380 30 C 5.071181 8.820924 10.877454 2.595981 7.953447 31 C 6.475105 9.980709 12.063011 1.158064 9.283677 32 H 3.328743 4.933571 5.913517 10.941454 2.140782 33 H 3.036802 2.721220 4.204795 9.492313 2.159785 34 H 3.998618 3.302576 3.914428 11.070335 2.200621 35 H 2.752489 5.337587 7.093708 9.273264 2.810080 36 H 4.032733 5.492458 6.786982 11.026148 2.769340 37 H 3.215022 6.409261 7.848659 10.085179 3.494375 38 H 3.798837 2.054865 4.152295 9.743713 1.936769 39 H 5.212539 3.575179 4.906107 11.446173 2.725265 40 H 7.583438 5.777040 5.185555 15.052849 4.715122 41 H 7.523148 5.201537 5.603296 13.908861 4.717988 42 H 6.402616 3.226333 2.155260 13.077125 3.916652 43 H 3.358764 7.324487 8.677520 7.724793 5.770807 44 H 7.266234 2.101917 2.151048 12.364471 4.910832 45 H 4.092571 8.464774 10.136987 5.635981 7.100519 46 H 2.470130 5.936690 8.096442 5.651319 4.807466 47 H 5.842892 9.923979 11.780561 3.489070 8.902928 48 H 4.861854 7.898146 10.099509 3.487737 7.226042 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521303 2.530106 0.000000 14 C 1.530760 3.902342 3.059505 0.000000 15 C 1.507560 2.889866 3.861831 2.489956 0.000000 16 C 3.167078 3.065028 1.393661 3.839883 4.494288 17 C 3.548903 3.660667 1.395495 3.583539 4.888897 18 C 3.671030 4.426099 5.880675 4.269958 2.216375 19 C 4.441248 4.372683 2.449622 4.853298 5.829669 20 C 4.723408 4.816122 2.436818 4.643010 6.145144 21 C 4.797925 2.527897 3.431135 6.002821 5.394405 22 C 3.914093 4.506877 6.162552 4.777026 2.434704 23 C 5.056939 5.074032 2.788912 5.161381 6.512914 24 C 4.940221 5.574015 7.020014 5.312571 3.585404 25 C 5.598242 3.473943 4.010382 6.516018 6.180354 26 C 6.159378 6.719179 8.317389 6.569558 4.720265 27 C 5.225671 5.826606 7.025385 5.365102 4.128028 28 C 7.354589 7.858985 9.422858 7.643896 5.971501 29 C 6.589076 7.108424 8.299670 6.632193 5.513668 30 C 7.537818 8.027570 9.414134 7.669820 6.301561 31 C 8.921739 9.365609 10.722735 8.981836 7.721682 32 H 1.094982 2.806166 2.643854 2.158785 2.117141 33 H 2.859318 1.092719 3.455255 4.190211 2.642776 34 H 2.721741 1.089870 2.897500 4.203614 3.034265 35 H 2.160695 4.172810 3.509375 1.090494 2.738306 36 H 2.170084 4.239825 2.690713 1.092343 3.443630 37 H 2.162210 4.697343 4.009980 1.092015 2.722315 38 H 3.227617 2.450267 2.685514 3.766785 3.750369 39 H 3.735680 3.917079 2.133653 3.578375 4.908652 40 H 5.159242 5.044454 3.426079 5.644724 6.480129 41 H 5.604445 5.735419 3.423563 5.339645 6.999265 42 H 4.942108 2.860750 3.752221 6.229719 5.529388 43 H 4.948824 5.364572 7.159273 5.825706 3.494256 44 H 6.457679 4.457043 4.797588 7.243211 7.037833 45 H 6.334162 6.888896 8.583806 6.863602 4.839092 46 H 4.581567 5.217886 6.174407 4.623651 3.728504 47 H 8.291674 8.766805 10.410586 8.612623 6.866394 48 H 7.060885 7.545755 8.551018 6.972829 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634794 6.767554 0.000000 19 C 1.383907 2.789598 7.992110 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402559 4.184778 6.871132 4.129496 4.804536 22 C 6.652781 7.247261 1.368387 8.008449 8.521730 23 C 2.362364 2.386022 8.617323 1.386672 1.385383 24 C 7.911421 7.745866 1.475047 9.258602 9.117019 25 C 4.534751 4.152816 7.385266 5.131164 4.785167 26 C 9.126280 9.106651 2.508025 10.487717 10.473737 27 C 8.100031 7.516480 2.484482 9.396018 8.888710 28 C 10.322364 10.101137 3.778899 11.675179 11.479546 29 C 9.423566 8.688050 3.763899 10.701178 10.047547 30 C 10.454810 9.913658 4.266649 11.771455 11.286269 31 C 11.808822 11.139368 5.704549 13.109998 12.500580 32 H 2.766075 3.847381 4.314957 3.986241 4.812373 33 H 4.123166 4.470960 3.661061 5.449161 5.722539 34 H 2.941936 4.209904 4.682445 4.229704 5.209665 35 H 4.550400 3.773933 4.072065 5.566365 4.932686 36 H 3.379772 2.959426 5.335491 4.154826 3.803482 37 H 4.573596 4.590066 4.289778 5.531336 5.540843 38 H 3.962467 2.850673 4.918403 5.012240 4.164733 39 H 3.355144 1.083636 6.547188 3.873198 2.148269 40 H 2.153577 3.872235 8.656970 1.082684 3.413447 41 H 3.839270 2.167378 8.869548 3.400619 1.083205 42 H 3.336074 4.693366 7.096475 3.997925 5.204576 43 H 7.568412 8.282366 2.213758 8.915598 9.545281 44 H 5.408992 4.672069 8.125679 5.877843 5.187666 45 H 9.249617 9.498253 2.735427 10.614469 10.840273 46 H 7.331528 6.551535 2.673654 8.582547 7.912723 47 H 11.258288 11.134478 4.655109 12.620067 12.511592 48 H 9.762800 8.771982 4.633949 10.984688 10.096506 21 22 23 24 25 21 C 0.000000 22 C 6.838850 0.000000 23 C 4.756311 8.826571 0.000000 24 C 7.936044 2.536608 9.768552 0.000000 25 C 2.091640 7.702879 5.217567 8.164028 0.000000 26 C 9.019716 3.022338 11.072351 1.401398 9.329293 27 C 8.102304 3.766836 9.714416 1.400883 7.982301 28 C 10.096325 4.404155 12.175169 2.421992 10.203790 29 C 9.283309 4.948129 10.949254 2.422093 8.983997 30 C 10.214477 5.202877 12.118751 2.791739 10.046041 31 C 11.476957 6.616596 13.395754 4.229656 11.165178 32 H 4.769621 4.230355 4.839240 5.697245 5.924813 33 H 3.245577 3.817834 6.101945 4.694232 3.888758 34 H 2.642643 4.446268 5.187791 5.973868 4.134749 35 H 6.321437 4.870493 5.692941 4.864228 6.511026 36 H 5.984200 5.798384 4.301766 6.375699 6.461933 37 H 6.875000 4.677477 5.930370 5.330631 7.535822 38 H 3.770700 5.622540 5.056365 5.623910 3.250694 39 H 4.679837 7.217274 3.372181 7.354262 4.237007 40 H 4.581905 8.525254 2.163095 9.987355 5.830091 41 H 5.641115 9.388980 2.141594 9.781041 5.299064 42 H 1.081186 6.863311 4.882134 8.275426 3.152559 43 H 7.558728 1.079931 9.797272 2.941662 8.489018 44 H 3.136003 8.552041 5.751025 8.775879 1.080514 45 H 9.163920 2.726648 11.317432 2.162044 9.695377 46 H 7.457176 4.031385 8.803716 2.146765 7.220819 47 H 10.970594 5.067832 13.169757 3.406303 11.140382 48 H 9.612710 5.890395 11.101010 3.406752 9.088500 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400249 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437917 32 H 6.805414 6.152850 8.075669 7.531876 8.391882 33 H 5.794007 4.974134 6.893767 6.218541 7.075170 34 H 7.004524 6.441877 8.237092 7.763228 8.570268 35 H 6.184699 4.663321 7.125238 5.846733 6.979238 36 H 7.651411 6.350089 8.709224 7.585731 8.679457 37 H 6.461331 5.534545 7.555010 6.775325 7.690632 38 H 6.962690 5.268641 7.825754 6.358759 7.562019 39 H 8.745052 6.945753 9.631608 8.025394 9.311085 40 H 11.158265 10.231468 12.394089 11.563466 12.578632 41 H 11.162315 9.422271 12.094396 10.502042 11.793502 42 H 9.289355 8.602966 10.445544 9.838635 10.693954 43 H 2.915831 4.304336 4.246507 5.302465 5.276734 44 H 9.947871 8.450168 10.721569 9.342947 10.443910 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409444 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400874 3.328646 0.000000 34 H 9.949005 2.561716 1.782501 0.000000 35 H 8.227815 3.061641 4.270767 4.700132 0.000000 36 H 9.964076 2.502121 4.748392 4.521411 1.777446 37 H 9.003227 2.487972 4.909426 4.831389 1.774742 38 H 8.742591 4.038742 2.568713 3.507326 3.451264 39 H 10.468077 4.301972 4.513866 4.670631 3.444757 40 H 13.943670 4.520847 6.127502 4.696103 6.452349 41 H 12.943676 5.786661 6.577084 6.217047 5.483984 42 H 12.003113 4.678347 3.636223 2.534518 6.707276 43 H 6.618764 5.166376 4.632648 5.208105 5.933094 44 H 11.474965 6.864968 4.778414 5.186552 7.124924 45 H 4.587305 6.825603 5.997907 7.008204 6.640117 46 H 4.600530 5.593198 4.471010 5.942243 3.822943 47 H 2.674482 8.950906 7.788171 9.076960 8.139955 48 H 2.673191 8.068381 6.704467 8.303222 6.075060 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964552 4.801586 0.000000 39 H 3.097244 4.633705 2.389005 0.000000 40 H 4.973671 6.199872 5.988084 4.955817 0.000000 41 H 4.461163 6.230708 4.723863 2.501633 4.297754 42 H 6.204712 6.991318 4.582069 5.345786 4.213112 43 H 6.842569 5.654549 6.600898 8.272231 9.366299 44 H 7.148835 8.296936 3.767680 4.597738 6.605445 45 H 7.951040 6.661113 7.482450 9.248818 11.197208 46 H 5.534194 4.945335 4.347692 5.923992 9.469618 47 H 9.689431 8.460511 8.859882 10.691161 13.301858 48 H 7.841317 7.199048 6.451520 8.004068 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127340 0.000000 43 H 10.431397 7.514690 0.000000 44 H 5.501771 4.169017 9.341491 0.000000 45 H 11.600501 9.311844 2.266636 10.393262 0.000000 46 H 8.400462 8.025147 4.774359 7.657050 4.295509 47 H 13.147498 11.273032 4.702307 11.668671 2.461119 48 H 10.446390 10.258486 6.322365 9.332992 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894098 0.0617287 0.0598151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5910877502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1465 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000558 -0.000003106 -0.000002031 2 9 0.000000449 -0.000002412 -0.000000098 3 9 -0.000000290 0.000001274 0.000000716 4 8 -0.000000305 0.000001426 0.000000682 5 7 -0.000000149 -0.000001078 0.000002748 6 7 0.000000440 -0.000000199 -0.000001424 7 7 -0.000000400 0.000000004 0.000003559 8 7 0.000000083 -0.000001126 0.000005297 9 7 -0.000000329 0.000002812 -0.000001313 10 6 0.000000259 -0.000000089 0.000000352 11 6 0.000000104 -0.000000370 -0.000001504 12 6 0.000000336 -0.000001336 0.000001529 13 6 -0.000000236 0.000000403 0.000000339 14 6 -0.000000077 0.000000889 -0.000002811 15 6 0.000000123 -0.000001117 -0.000001623 16 6 0.000000223 -0.000000924 0.000000429 17 6 -0.000000614 0.000001965 0.000000554 18 6 0.000000458 -0.000001020 -0.000001754 19 6 -0.000000012 -0.000000582 0.000000163 20 6 -0.000000525 0.000002237 0.000000883 21 6 0.000000288 -0.000002014 0.000004336 22 6 0.000000896 -0.000002769 -0.000002129 23 6 -0.000000187 0.000000999 0.000000555 24 6 0.000000020 -0.000000332 -0.000001639 25 6 -0.000000247 0.000000086 0.000005600 26 6 0.000000244 -0.000001107 -0.000002135 27 6 -0.000000227 0.000001279 -0.000001017 28 6 0.000000240 -0.000000269 -0.000002018 29 6 -0.000000281 0.000002052 -0.000000842 30 6 0.000000043 0.000001356 -0.000001571 31 6 -0.000000863 0.000001939 -0.000001076 32 1 0.000000434 -0.000001405 -0.000001933 33 1 0.000000178 -0.000001404 0.000001642 34 1 0.000000426 -0.000002667 0.000001042 35 1 -0.000000250 0.000002050 -0.000002411 36 1 -0.000000138 0.000001470 -0.000002664 37 1 0.000000117 0.000000692 -0.000004022 38 1 -0.000000469 0.000001580 0.000001894 39 1 -0.000000614 0.000002867 0.000000905 40 1 0.000000368 -0.000001595 0.000000187 41 1 -0.000000804 0.000003460 0.000001094 42 1 0.000000382 -0.000003140 0.000003561 43 1 0.000000961 -0.000003711 -0.000002133 44 1 -0.000000594 0.000000995 0.000006245 45 1 0.000000664 -0.000002408 -0.000002490 46 1 -0.000000346 0.000001961 -0.000000785 47 1 0.000000352 -0.000001002 -0.000002300 48 1 -0.000000693 0.000003387 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000097 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 8.00D-11 DEPred=-3.23D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.61920445D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39006 0.60994 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 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87572 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 -0.00000 0.00000 1.92834 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92740 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11378 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90085 0.00000 -0.00001 -0.00000 -0.00001 -2.90086 D6 -0.82198 -0.00000 -0.00001 0.00000 -0.00001 -0.82199 D7 1.30001 0.00000 -0.00001 -0.00000 -0.00001 1.30000 D8 3.02895 0.00000 0.00001 0.00000 0.00001 3.02897 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01980 0.00000 0.00001 -0.00000 0.00001 -1.01978 D11 1.05767 0.00000 0.00001 -0.00000 0.00001 1.05768 D12 3.12693 0.00000 0.00001 -0.00000 0.00001 3.12694 D13 1.96663 0.00000 0.00003 0.00000 0.00003 1.96666 D14 -2.23909 0.00000 0.00003 0.00000 0.00003 -2.23906 D15 -0.16983 0.00000 0.00003 0.00000 0.00003 -0.16979 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01907 -0.00000 -0.00002 -0.00000 -0.00002 -3.01909 D19 0.12979 -0.00000 -0.00002 -0.00000 -0.00002 0.12977 D20 -0.00441 -0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00001 -0.00000 0.00000 -0.92973 D31 1.22381 0.00000 0.00001 -0.00000 0.00000 1.22381 D32 -3.00990 -0.00000 0.00001 -0.00000 0.00000 -3.00990 D33 -2.99583 0.00000 0.00001 -0.00000 0.00000 -2.99582 D34 -0.84229 0.00000 0.00001 -0.00000 0.00001 -0.84228 D35 1.20719 0.00000 0.00001 -0.00000 0.00000 1.20720 D36 1.16421 0.00000 0.00001 -0.00000 0.00000 1.16422 D37 -2.96544 0.00000 0.00001 -0.00000 0.00001 -2.96543 D38 -0.91596 -0.00000 0.00001 -0.00000 0.00000 -0.91595 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 -0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 0.00000 1.25925 D48 -3.04300 0.00000 0.00000 -0.00000 0.00000 -3.04300 D49 0.09972 0.00000 0.00001 -0.00000 0.00001 0.09973 D50 1.18181 -0.00000 0.00000 -0.00000 0.00000 1.18182 D51 -1.95865 -0.00000 0.00001 -0.00000 0.00001 -1.95864 D52 -0.93701 0.00000 0.00000 -0.00000 0.00000 -0.93701 D53 2.20571 0.00000 0.00001 -0.00000 0.00001 2.20572 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 -0.00000 0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11856 0.00000 0.00000 -0.00000 0.00000 3.11856 D59 1.02634 0.00000 0.00000 -0.00000 0.00000 1.02634 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05286 0.00000 0.00000 -0.00000 0.00000 1.05286 D62 -1.03936 -0.00000 0.00000 -0.00000 0.00000 -1.03936 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28327 0.00000 0.00001 -0.00000 0.00000 -1.28327 D65 -2.25646 -0.00000 0.00000 -0.00000 -0.00000 -2.25646 D66 0.88158 0.00000 0.00001 -0.00000 0.00000 0.88158 D67 -0.17301 0.00000 0.00000 -0.00000 0.00000 -0.17301 D68 2.96502 0.00000 0.00001 -0.00000 0.00000 2.96502 D69 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 D71 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00407 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12671 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00710 D89 -2.95750 -0.00000 0.00001 0.00000 0.00001 -2.95749 D90 0.18415 0.00000 0.00001 0.00000 0.00001 0.18416 D91 0.19218 0.00000 0.00001 0.00000 0.00001 0.19219 D92 -2.94935 0.00000 0.00001 0.00000 0.00001 -2.94935 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13353 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 -0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.256395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758491 -1.549740 2.613170 2 9 0 -3.555817 -0.925806 1.739875 3 9 0 -6.938337 -0.987075 -1.492592 4 8 0 -0.783346 0.307738 -1.220939 5 7 0 -2.204912 2.004745 0.785080 6 7 0 1.569479 -1.036495 0.238555 7 7 0 -1.995507 2.742880 -0.324562 8 7 0 -3.831115 3.466045 0.764875 9 7 0 8.697615 0.778735 -1.731875 10 6 0 -1.506805 -0.179089 -0.116094 11 6 0 -0.867418 -1.537302 0.291562 12 6 0 -1.388693 0.834276 1.047781 13 6 0 -2.976212 -0.397391 -0.489821 14 6 0 -0.783718 -2.490929 -0.902932 15 6 0 0.499039 -1.348814 0.899840 16 6 0 -3.934697 -0.765144 0.452706 17 6 0 -3.419979 -0.236690 -1.803080 18 6 0 2.669541 -0.932268 1.066363 19 6 0 -5.270002 -0.969439 0.152003 20 6 0 -4.751614 -0.432616 -2.158590 21 6 0 -3.307996 2.438340 1.413184 22 6 0 2.416834 -1.173142 2.389467 23 6 0 -5.651466 -0.795732 -1.169802 24 6 0 3.974372 -0.574137 0.479063 25 6 0 -2.994518 3.608086 -0.292215 26 6 0 5.158481 -0.666093 1.222935 27 6 0 4.034987 -0.132637 -0.849048 28 6 0 6.375842 -0.316995 0.660350 29 6 0 5.247871 0.217471 -1.423065 30 6 0 6.421643 0.126937 -0.666874 31 6 0 7.682361 0.487961 -1.256666 32 1 0 -1.519051 -1.968841 1.058461 33 1 0 -0.344525 1.144802 1.133340 34 1 0 -1.720187 0.407366 1.994183 35 1 0 -0.125940 -2.073279 -1.665870 36 1 0 -1.773969 -2.651226 -1.335276 37 1 0 -0.383404 -3.454967 -0.582191 38 1 0 -1.027219 1.242353 -1.341074 39 1 0 -2.694782 0.040921 -2.558915 40 1 0 -5.980316 -1.250666 0.919186 41 1 0 -5.092932 -0.308885 -3.179142 42 1 0 -3.676214 1.985185 2.323145 43 1 0 3.096216 -1.142881 3.228380 44 1 0 -3.115932 4.364887 -1.053807 45 1 0 5.135639 -1.024009 2.246407 46 1 0 3.118274 -0.065558 -1.422790 47 1 0 7.289914 -0.391364 1.238454 48 1 0 5.291622 0.561300 -2.450373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445805 0.000000 3 F 8.741569 4.679107 0.000000 4 O 4.530770 4.239652 6.295574 0.000000 5 N 4.975745 3.365221 6.045171 2.987440 0.000000 6 N 2.561234 5.341804 8.682295 3.077803 4.877895 7 N 5.885691 4.489513 6.301462 2.864043 1.349073 8 N 7.045479 4.507191 5.880583 4.817391 2.186399 9 N 9.345100 12.849322 15.737164 9.506393 11.256254 10 C 3.802517 2.863679 5.661195 1.407507 2.463453 11 C 2.834360 3.114326 6.351536 2.387237 3.818187 12 C 3.569926 2.876336 6.369408 2.406403 1.450939 13 C 4.990437 2.363622 4.129371 2.416693 2.826754 14 C 3.953128 4.137459 6.363066 2.816676 5.008020 15 C 1.744473 4.162505 7.821071 2.981003 4.309395 16 C 5.225821 1.351358 3.585428 3.726013 3.282516 17 C 6.219886 3.611907 3.610862 2.754474 3.633043 18 C 2.534955 6.261688 9.942966 4.323401 5.697847 19 C 6.537340 2.337022 2.342722 4.862739 4.317561 20 C 7.374206 4.107457 2.352176 4.144209 4.592561 21 C 5.820744 3.389045 5.775498 4.225154 1.341385 22 C 1.715217 6.012960 10.130361 5.046700 5.833829 23 C 7.481106 3.588159 1.340464 4.991878 4.852110 24 C 3.980968 7.643106 11.097079 5.128703 6.702823 25 C 7.009244 5.000063 6.173340 4.079719 2.086802 26 C 4.698244 8.733479 12.402021 6.498167 7.845040 27 C 4.972983 8.059277 11.025337 4.852687 6.795228 28 C 6.073533 10.008690 13.503760 7.428560 8.890184 29 C 6.290370 9.424234 12.245793 6.035278 7.975853 30 C 6.755829 10.317481 13.431750 7.228523 8.947166 31 C 8.189495 11.716426 14.696809 8.467700 10.209188 32 H 2.789258 2.387605 6.069629 3.304503 4.041600 33 H 3.266052 3.868811 7.410721 2.536902 2.078901 34 H 3.218269 2.282883 6.428931 3.350314 2.061191 35 H 4.400738 4.967882 6.900624 2.509859 5.192260 36 H 4.818387 3.950773 5.428153 3.122479 5.134169 37 H 3.891548 4.674703 7.063035 3.837434 5.915723 38 H 5.159514 4.537286 6.319385 0.973350 2.547299 39 H 6.419171 4.489493 4.494617 2.348395 3.908821 40 H 6.954893 2.580167 2.608440 5.832432 4.986919 41 H 8.326448 5.190380 2.590350 4.773606 5.422970 42 H 5.678592 2.971291 5.834006 4.872684 2.128557 43 H 2.451321 6.819993 11.090721 6.078793 6.631683 44 H 7.964966 5.999132 6.591419 4.682878 3.127576 45 H 4.423837 8.706757 12.639714 6.987877 8.074189 46 H 4.905134 7.435453 10.098985 3.924632 6.123492 47 H 6.774302 10.870461 14.500228 8.468464 9.802990 48 H 7.116546 9.901860 12.364736 6.203308 8.291545 6 7 8 9 10 6 N 0.000000 7 N 5.225888 0.000000 8 N 7.050979 2.253730 0.000000 9 N 7.614983 10.962721 13.054672 0.000000 10 C 3.213168 2.969881 4.411975 10.375855 0.000000 11 C 2.488390 4.469022 5.834467 10.047297 1.555552 12 C 3.592410 2.427822 3.601621 10.462465 1.547729 13 C 4.647827 3.293994 4.151055 11.798483 1.531824 14 C 2.992642 5.403305 6.895923 10.063475 2.546875 15 C 1.296411 4.946098 6.476984 8.869556 2.534520 16 C 5.515019 4.082993 4.243953 12.912445 2.561572 17 C 5.450014 3.618422 4.524785 12.160273 2.551367 18 C 1.380677 6.099514 7.854590 6.862604 4.405378 19 C 6.840357 4.973001 4.703139 14.202092 3.854631 20 C 6.787282 4.587326 4.959186 13.510412 3.842506 21 C 6.102786 2.198893 1.322927 12.521197 3.526175 22 C 2.315838 6.493838 7.949731 7.761668 4.760349 23 C 7.360943 5.157736 5.021891 14.446141 4.320736 24 C 2.460718 6.876619 8.793771 5.387720 5.527530 25 C 6.533293 1.321987 1.355548 12.115437 4.072714 26 C 3.739939 8.074367 9.904404 4.831552 6.815880 27 C 2.842282 6.701533 8.799479 4.832192 5.590245 28 C 4.878188 8.967295 10.885968 3.509130 7.921995 29 C 4.226580 7.749254 9.887786 3.508719 6.891378 30 C 5.071181 8.820927 10.877436 2.595980 7.953446 31 C 6.475105 9.980712 12.062991 1.158064 9.283676 32 H 3.328744 4.933567 5.913528 10.941454 2.140781 33 H 3.036793 2.721227 4.204789 9.492299 2.159785 34 H 3.998608 3.302576 3.914426 11.070321 2.200621 35 H 2.752490 5.337582 7.093727 9.273266 2.810080 36 H 4.032734 5.492450 6.787009 11.026151 2.769340 37 H 3.215024 6.409256 7.848676 10.085182 3.494375 38 H 3.798843 2.054863 4.152308 9.743719 1.936769 39 H 5.212541 3.575178 4.906150 11.446181 2.725264 40 H 7.583438 5.777025 5.185580 15.052848 4.715123 41 H 7.523150 5.201532 5.603352 13.908871 4.717988 42 H 6.402606 3.226334 2.155260 13.077092 3.916670 43 H 3.358764 7.324492 8.677498 7.724791 5.770806 44 H 7.266237 2.101917 2.151048 12.364471 4.910836 45 H 4.092570 8.464785 10.136973 5.635981 7.100519 46 H 2.470132 5.936682 8.096426 5.651319 4.807463 47 H 5.842891 9.923989 11.780543 3.489070 8.902929 48 H 4.861855 7.898140 10.099490 3.487736 7.226039 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902341 3.059508 0.000000 15 C 1.507560 2.889862 3.861831 2.489957 0.000000 16 C 3.167079 3.065027 1.393661 3.839890 4.494287 17 C 3.548899 3.660670 1.395495 3.583536 4.888896 18 C 3.671031 4.426092 5.880675 4.269959 2.216375 19 C 4.441249 4.372683 2.449622 4.853304 5.829667 20 C 4.723405 4.816126 2.436818 4.643008 6.145142 21 C 4.797935 2.527897 3.431163 6.002838 5.394402 22 C 3.914093 4.506871 6.162550 4.777027 2.434704 23 C 5.056938 5.074035 2.788912 5.161383 6.512913 24 C 4.940221 5.574006 7.020014 5.312573 3.585403 25 C 5.598247 3.473944 4.010391 6.516026 6.180355 26 C 6.159377 6.719172 8.317390 6.569557 4.720265 27 C 5.225672 5.826593 7.025386 5.365106 4.128029 28 C 7.354589 7.858978 9.422859 7.643896 5.971500 29 C 6.589077 7.108411 8.299672 6.632197 5.513669 30 C 7.537819 8.027560 9.414136 7.669823 6.301561 31 C 8.921739 9.365598 10.722737 8.981838 7.721682 32 H 1.094982 2.806166 2.643851 2.158786 2.117140 33 H 2.859317 1.092719 3.455256 4.190208 2.642772 34 H 2.721739 1.089870 2.897500 4.203613 3.034258 35 H 2.160695 4.172808 3.509379 1.090494 2.738306 36 H 2.170084 4.239826 2.690716 1.092343 3.443630 37 H 2.162210 4.697341 4.009982 1.092015 2.722316 38 H 3.227618 2.450269 2.685511 3.766783 3.750374 39 H 3.735675 3.917082 2.133652 3.578367 4.908650 40 H 5.159243 5.044454 3.426079 5.644731 6.480127 41 H 5.604441 5.735423 3.423563 5.339641 6.999263 42 H 4.942122 2.860751 3.752259 6.229743 5.529383 43 H 4.948824 5.364566 7.159270 5.825707 3.494257 44 H 6.457683 4.457044 4.797593 7.243217 7.037836 45 H 6.334161 6.888893 8.583806 6.863599 4.839091 46 H 4.581569 5.217871 6.174408 4.623659 3.728505 47 H 8.291674 8.766800 10.410587 8.612622 6.866393 48 H 7.060886 7.545741 8.551020 6.972835 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634792 6.767555 0.000000 19 C 1.383907 2.789598 7.992108 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402584 4.184816 6.871116 4.129528 4.804580 22 C 6.652777 7.247260 1.368387 8.008444 8.521728 23 C 2.362364 2.386022 8.617322 1.386672 1.385383 24 C 7.911419 7.745869 1.475047 9.258601 9.117022 25 C 4.534753 4.152835 7.385263 5.131169 4.785187 26 C 9.126278 9.106654 2.508024 10.487715 10.473740 27 C 8.100030 7.516484 2.484482 9.396018 8.888715 28 C 10.322362 10.101141 3.778898 11.675178 11.479550 29 C 9.423566 8.688056 3.763899 10.701180 10.047553 30 C 10.454809 9.913664 4.266649 11.771456 11.286275 31 C 11.808821 11.139374 5.704549 13.109999 12.500587 32 H 2.766075 3.847375 4.314957 3.986239 4.812366 33 H 4.123165 4.470963 3.661052 5.449162 5.722542 34 H 2.941935 4.209906 4.682434 4.229705 5.209668 35 H 4.550407 3.773934 4.072066 5.566372 4.932688 36 H 3.379782 2.959421 5.335492 4.154835 3.803478 37 H 4.573603 4.590062 4.289780 5.531341 5.540839 38 H 3.962463 2.850670 4.918411 5.012236 4.164730 39 H 3.355144 1.083636 6.547190 3.873198 2.148269 40 H 2.153577 3.872235 8.656966 1.082684 3.413447 41 H 3.839270 2.167378 8.869550 3.400619 1.083205 42 H 3.336115 4.693413 7.096452 3.997977 5.204632 43 H 7.568407 8.282365 2.213758 8.915591 9.545279 44 H 5.408989 4.672084 8.125680 5.877842 5.187681 45 H 9.249615 9.498254 2.735427 10.614465 10.840274 46 H 7.331528 6.551539 2.673655 8.582549 7.912729 47 H 11.258286 11.134482 4.655109 12.620065 12.511596 48 H 9.762800 8.771988 4.633949 10.984690 10.096514 21 22 23 24 25 21 C 0.000000 22 C 6.838831 0.000000 23 C 4.756352 8.826567 0.000000 24 C 7.936025 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217580 8.164024 0.000000 26 C 9.019697 3.022338 11.072351 1.401398 9.329291 27 C 8.102284 3.766835 9.714419 1.400883 7.982294 28 C 10.096304 4.404155 12.175170 2.421992 10.203788 29 C 9.283287 4.948128 10.949259 2.422092 8.983989 30 C 10.214455 5.202876 12.118755 2.791739 10.046037 31 C 11.476934 6.616595 13.395758 4.229656 11.165173 32 H 4.769633 4.230355 4.839235 5.697245 5.924816 33 H 3.245568 3.817829 6.101947 4.694220 3.888758 34 H 2.642641 4.446256 5.187793 5.973855 4.134748 35 H 6.321452 4.870493 5.692947 4.864229 6.511035 36 H 5.984225 5.798385 4.301769 6.375700 6.461943 37 H 6.875015 4.677478 5.930371 5.330633 7.535829 38 H 3.770711 5.622548 5.056360 5.623917 3.250702 39 H 4.679874 7.217274 3.372181 7.354266 4.237031 40 H 4.581931 8.525248 2.163095 9.987353 5.830091 41 H 5.641161 9.388979 2.141594 9.781044 5.299090 42 H 1.081186 6.863283 4.882192 8.275400 3.152559 43 H 7.558704 1.079931 9.797267 2.941662 8.489011 44 H 3.136003 8.552040 5.751032 8.775880 1.080514 45 H 9.163902 2.726648 11.317430 2.162044 9.695378 46 H 7.457158 4.031384 8.803721 2.146765 7.220809 47 H 10.970572 5.067832 13.169758 3.406303 11.140381 48 H 9.612688 5.890394 11.101016 3.406752 9.088491 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152851 8.075669 7.531877 8.391883 33 H 5.794000 4.974117 6.893758 6.218524 7.075157 34 H 7.004514 6.441863 8.237081 7.763213 8.570255 35 H 6.184697 4.663326 7.125237 5.846738 6.979240 36 H 7.651410 6.350093 8.709224 7.585735 8.679459 37 H 6.461330 5.534552 7.555010 6.775332 7.690635 38 H 6.962700 5.268645 7.825763 6.358762 7.562026 39 H 8.745056 6.945758 9.631614 8.025401 9.311091 40 H 11.158261 10.231468 12.394086 11.563466 12.578631 41 H 11.162319 9.422277 12.094401 10.502051 11.793510 42 H 9.289325 8.602941 10.445513 9.838607 10.693924 43 H 2.915831 4.304335 4.246506 5.302463 5.276732 44 H 9.947875 8.450165 10.721573 9.342945 10.443911 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801106 0.000000 33 H 8.400861 3.328648 0.000000 34 H 9.948991 2.561716 1.782501 0.000000 35 H 8.227817 3.061641 4.270762 4.700129 0.000000 36 H 9.964078 2.502122 4.748390 4.521413 1.777446 37 H 9.003231 2.487972 4.909423 4.831388 1.774742 38 H 8.742598 4.038741 2.568718 3.507327 3.451262 39 H 10.468084 4.301965 4.513869 4.670634 3.444753 40 H 13.943669 4.520846 6.127501 4.696103 6.452358 41 H 12.943685 5.786653 6.577088 6.217050 5.483984 42 H 12.003081 4.678364 3.636211 2.534515 6.707296 43 H 6.618762 5.166376 4.632643 5.208094 5.933094 44 H 11.474966 6.864970 4.778415 5.186551 7.124932 45 H 4.587305 6.825601 5.997904 7.008196 6.640113 46 H 4.600529 5.593200 4.470990 5.942228 3.822952 47 H 2.674482 8.950905 7.788165 9.076950 8.139953 48 H 2.673190 8.068383 6.704448 8.303207 6.075066 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964546 4.801584 0.000000 39 H 3.097232 4.633696 2.389004 0.000000 40 H 4.973683 6.199879 5.988079 4.955817 0.000000 41 H 4.461156 6.230701 4.723861 2.501634 4.297755 42 H 6.204747 6.991339 4.582082 5.345828 4.213160 43 H 6.842570 5.654550 6.600906 8.272232 9.366291 44 H 7.148841 8.296942 3.767687 4.597760 6.605439 45 H 7.951036 6.661108 7.482462 9.248821 11.197203 46 H 5.534201 4.945346 4.347691 5.923997 9.469619 47 H 9.689430 8.460510 8.859893 10.691166 13.301855 48 H 7.841323 7.199057 6.451521 8.004075 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127398 0.000000 43 H 10.431396 7.514655 0.000000 44 H 5.501793 4.169017 9.341488 0.000000 45 H 11.600502 9.311814 2.266638 10.393269 0.000000 46 H 8.400470 8.025126 4.774357 7.657044 4.295509 47 H 13.147503 11.272999 4.702307 11.668677 2.461120 48 H 10.446401 10.258460 6.322363 9.332987 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894092 0.0617287 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906098300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3439 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3139 599. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000825 -0.000003167 -0.000001981 2 9 0.000000477 -0.000002413 -0.000000160 3 9 -0.000000362 0.000001278 0.000000691 4 8 -0.000000355 0.000001429 0.000000698 5 7 -0.000000015 -0.000001132 0.000003054 6 7 0.000000163 -0.000000227 -0.000001636 7 7 -0.000000198 0.000000167 0.000004152 8 7 -0.000000167 -0.000001248 0.000005253 9 7 -0.000000440 0.000002761 -0.000001260 10 6 -0.000000053 -0.000000030 0.000000337 11 6 0.000000142 -0.000000431 -0.000001557 12 6 0.000000184 -0.000001283 0.000001497 13 6 -0.000000234 0.000000326 0.000000389 14 6 -0.000000057 0.000000994 -0.000002753 15 6 0.000000297 -0.000001058 -0.000001662 16 6 0.000000283 -0.000000850 0.000000158 17 6 -0.000000382 0.000001938 0.000000827 18 6 0.000000304 -0.000001136 -0.000001659 19 6 0.000000164 -0.000000610 0.000000327 20 6 -0.000000520 0.000002277 0.000000784 21 6 0.000000378 -0.000002124 0.000003960 22 6 0.000000726 -0.000002756 -0.000001924 23 6 -0.000000259 0.000000956 0.000000645 24 6 0.000000128 -0.000000305 -0.000001666 25 6 -0.000000394 0.000000170 0.000005313 26 6 0.000000445 -0.000001114 -0.000002023 27 6 -0.000000204 0.000001327 -0.000001171 28 6 0.000000241 -0.000000272 -0.000002090 29 6 -0.000000251 0.000002087 -0.000000925 30 6 -0.000000049 0.000001303 -0.000001458 31 6 -0.000000685 0.000002009 -0.000001158 32 1 0.000000449 -0.000001429 -0.000001929 33 1 0.000000196 -0.000001439 0.000001605 34 1 0.000000498 -0.000002592 0.000001011 35 1 -0.000000274 0.000002011 -0.000002399 36 1 -0.000000131 0.000001477 -0.000002661 37 1 0.000000115 0.000000665 -0.000004020 38 1 -0.000000418 0.000001549 0.000001877 39 1 -0.000000676 0.000002902 0.000000862 40 1 0.000000329 -0.000001605 0.000000143 41 1 -0.000000827 0.000003486 0.000001044 42 1 0.000000414 -0.000003146 0.000003478 43 1 0.000000921 -0.000003726 -0.000002122 44 1 -0.000000603 0.000001044 0.000006239 45 1 0.000000648 -0.000002374 -0.000002483 46 1 -0.000000385 0.000001940 -0.000000789 47 1 0.000000313 -0.000000981 -0.000002288 48 1 -0.000000701 0.000003350 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000049 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -6.41D-11 DEPred=-4.26D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.84403796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87572 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 0.00001 0.00001 -2.90085 D6 -0.82199 0.00000 0.00000 0.00001 0.00001 -0.82198 D7 1.30000 -0.00000 0.00000 0.00001 0.00001 1.30001 D8 3.02897 -0.00000 0.00000 -0.00001 -0.00001 3.02896 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01978 -0.00000 0.00000 -0.00001 -0.00001 -1.01979 D11 1.05768 -0.00000 0.00000 -0.00001 -0.00001 1.05767 D12 3.12694 -0.00000 0.00000 -0.00001 -0.00001 3.12693 D13 1.96666 -0.00000 0.00000 -0.00003 -0.00003 1.96664 D14 -2.23906 -0.00000 0.00000 -0.00003 -0.00003 -2.23908 D15 -0.16979 -0.00000 0.00000 -0.00003 -0.00003 -0.16982 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 0.00000 0.00000 0.00001 0.00001 -3.01908 D19 0.12977 -0.00000 0.00000 0.00001 0.00001 0.12978 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92973 -0.00000 0.00000 -0.00001 -0.00001 -0.92974 D31 1.22381 -0.00000 0.00000 -0.00001 -0.00001 1.22380 D32 -3.00990 -0.00000 0.00000 -0.00001 -0.00001 -3.00990 D33 -2.99582 -0.00000 0.00000 -0.00001 -0.00001 -2.99583 D34 -0.84228 -0.00000 0.00000 -0.00001 -0.00001 -0.84229 D35 1.20720 -0.00000 0.00000 -0.00001 -0.00001 1.20719 D36 1.16422 0.00000 0.00000 -0.00001 -0.00001 1.16421 D37 -2.96543 -0.00000 0.00000 -0.00001 -0.00001 -2.96544 D38 -0.91595 -0.00000 0.00000 -0.00001 -0.00001 -0.91596 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 -0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04300 -0.00000 0.00000 -0.00000 -0.00000 -3.04300 D49 0.09973 -0.00000 0.00000 -0.00001 -0.00001 0.09972 D50 1.18182 -0.00000 0.00000 -0.00000 -0.00000 1.18181 D51 -1.95864 -0.00000 0.00000 -0.00001 -0.00001 -1.95865 D52 -0.93701 -0.00000 0.00000 -0.00000 -0.00000 -0.93701 D53 2.20572 -0.00000 0.00000 -0.00001 -0.00001 2.20571 D54 1.10590 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08751 0.00000 0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06344 D58 3.11856 0.00000 0.00000 -0.00000 -0.00000 3.11856 D59 1.02634 -0.00000 0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12914 D61 1.05286 -0.00000 0.00000 -0.00000 -0.00000 1.05286 D62 -1.03936 -0.00000 0.00000 -0.00000 -0.00000 -1.03936 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86187 D64 -1.28327 -0.00000 0.00000 -0.00001 -0.00001 -1.28328 D65 -2.25646 -0.00000 0.00000 -0.00001 -0.00001 -2.25646 D66 0.88158 -0.00000 0.00000 -0.00001 -0.00001 0.88157 D67 -0.17301 -0.00000 0.00000 -0.00001 -0.00001 -0.17302 D68 2.96502 -0.00000 0.00000 -0.00001 -0.00001 2.96502 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12671 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 -0.00000 0.00000 -0.00000 -0.00000 -2.95750 D90 0.18416 -0.00000 0.00000 -0.00000 -0.00000 0.18416 D91 0.19219 -0.00000 0.00000 -0.00000 -0.00000 0.19218 D92 -2.94935 -0.00000 0.00000 -0.00000 -0.00000 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.003513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758497 -1.549723 2.613177 2 9 0 -3.555821 -0.925821 1.739871 3 9 0 -6.938328 -0.987078 -1.492610 4 8 0 -0.783342 0.307752 -1.220923 5 7 0 -2.204925 2.004747 0.785093 6 7 0 1.569482 -1.036490 0.238559 7 7 0 -1.995507 2.742893 -0.324540 8 7 0 -3.831150 3.466023 0.764861 9 7 0 8.697620 0.778704 -1.731895 10 6 0 -1.506805 -0.179081 -0.116083 11 6 0 -0.867415 -1.537294 0.291571 12 6 0 -1.388704 0.834280 1.047796 13 6 0 -2.976209 -0.397388 -0.489818 14 6 0 -0.783714 -2.490919 -0.902924 15 6 0 0.499043 -1.348803 0.899847 16 6 0 -3.934696 -0.765151 0.452701 17 6 0 -3.419972 -0.236677 -1.803078 18 6 0 2.669546 -0.932261 1.066365 19 6 0 -5.270000 -0.969449 0.151992 20 6 0 -4.751605 -0.432605 -2.158595 21 6 0 -3.308031 2.438321 1.413173 22 6 0 2.416840 -1.173129 2.389470 23 6 0 -5.651459 -0.795732 -1.169814 24 6 0 3.974378 -0.574137 0.479060 25 6 0 -2.994530 3.608084 -0.292210 26 6 0 5.158487 -0.666089 1.222932 27 6 0 4.034992 -0.132648 -0.849054 28 6 0 6.375848 -0.316999 0.660342 29 6 0 5.247876 0.217452 -1.423075 30 6 0 6.421648 0.126922 -0.666885 31 6 0 7.682366 0.487937 -1.256682 32 1 0 -1.519046 -1.968835 1.058471 33 1 0 -0.344537 1.144811 1.133363 34 1 0 -1.720202 0.407367 1.994195 35 1 0 -0.125940 -2.073267 -1.665864 36 1 0 -1.773966 -2.651220 -1.335266 37 1 0 -0.383395 -3.454956 -0.582185 38 1 0 -1.027213 1.242368 -1.341053 39 1 0 -2.694772 0.040944 -2.558908 40 1 0 -5.980316 -1.250686 0.919170 41 1 0 -5.092919 -0.308866 -3.179147 42 1 0 -3.676263 1.985153 2.323123 43 1 0 3.096224 -1.142866 3.228382 44 1 0 -3.115938 4.364889 -1.053798 45 1 0 5.135646 -1.023996 2.246407 46 1 0 3.118278 -0.065572 -1.422795 47 1 0 7.289921 -0.391365 1.238446 48 1 0 5.291626 0.561272 -2.450387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445814 0.000000 3 F 8.741578 4.679107 0.000000 4 O 4.530762 4.239652 6.295574 0.000000 5 N 4.975744 3.365227 6.045167 2.987439 0.000000 6 N 2.561234 5.341809 8.682294 3.077800 4.877907 7 N 5.885684 4.489526 6.301473 2.864046 1.349073 8 N 7.045484 4.507188 5.880547 4.817380 2.186400 9 N 9.345100 12.849334 15.737157 9.506394 11.256283 10 C 3.802515 2.863679 5.661194 1.407507 2.463452 11 C 2.834361 3.114322 6.351537 2.387237 3.818187 12 C 3.569925 2.876338 6.369406 2.406404 1.450939 13 C 4.990440 2.363622 4.129372 2.416693 2.826752 14 C 3.953130 4.137448 6.363060 2.816680 5.008020 15 C 1.744473 4.162509 7.821073 2.980999 4.309399 16 C 5.225828 1.351358 3.585427 3.726013 3.282519 17 C 6.219888 3.611906 3.610862 2.754474 3.633036 18 C 2.534955 6.261697 9.942968 4.323396 5.697860 19 C 6.537349 2.337022 2.342722 4.862739 4.317562 20 C 7.374211 4.107456 2.352177 4.144209 4.592554 21 C 5.820752 3.389039 5.775465 4.225144 1.341385 22 C 1.715217 6.012971 10.130367 5.046693 5.833836 23 C 7.481114 3.588159 1.340464 4.991878 4.852106 24 C 3.980968 7.643116 11.097078 5.128700 6.702842 25 C 7.009241 5.000070 6.173331 4.079712 2.086802 26 C 4.698245 8.733491 12.402022 6.498163 7.845057 27 C 4.972983 8.059286 11.025333 4.852688 6.795253 28 C 6.073533 10.008701 13.503758 7.428558 8.890205 29 C 6.290371 9.424245 12.245787 6.035280 7.975881 30 C 6.755829 10.317492 13.431745 7.228523 8.947192 31 C 8.189495 11.716437 14.696803 8.467701 10.209216 32 H 2.789260 2.387601 6.069636 3.304503 4.041599 33 H 3.266045 3.868813 7.410719 2.536903 2.078900 34 H 3.218275 2.282885 6.428928 3.350315 2.061191 35 H 4.400741 4.967871 6.900612 2.509860 5.192260 36 H 4.818388 3.950756 5.428145 3.122487 5.134168 37 H 3.891551 4.674693 7.063033 3.837436 5.915723 38 H 5.159503 4.537289 6.319389 0.973350 2.547297 39 H 6.419171 4.489492 4.494617 2.348395 3.908812 40 H 6.954904 2.580167 2.608440 5.832432 4.986922 41 H 8.326453 5.190380 2.590350 4.773606 5.422961 42 H 5.678607 2.971273 5.833957 4.872671 2.128557 43 H 2.451321 6.820005 11.090729 6.078785 6.631690 44 H 7.964961 5.999142 6.591416 4.682873 3.127576 45 H 4.423838 8.706768 12.639718 6.987872 8.074201 46 H 4.905135 7.435462 10.098979 3.924635 6.123519 47 H 6.774302 10.870473 14.500228 8.468461 9.803009 48 H 7.116547 9.901870 12.364728 6.203313 8.291576 6 7 8 9 10 6 N 0.000000 7 N 5.225893 0.000000 8 N 7.050989 2.253730 0.000000 9 N 7.614983 10.962739 13.054714 0.000000 10 C 3.213171 2.969885 4.411964 10.375861 0.000000 11 C 2.488390 4.469025 5.834459 10.047296 1.555552 12 C 3.592424 2.427822 3.601620 10.462490 1.547729 13 C 4.647827 3.294003 4.151034 11.798485 1.531824 14 C 2.992638 5.403310 6.895907 10.063465 2.546875 15 C 1.296411 4.946098 6.476986 8.869556 2.534520 16 C 5.515022 4.083006 4.243937 12.912450 2.561572 17 C 5.450012 3.618427 4.524750 12.160267 2.551367 18 C 1.380677 6.099516 7.854608 6.862604 4.405381 19 C 6.840358 4.973014 4.703117 14.202094 3.854631 20 C 6.787279 4.587333 4.959145 13.510403 3.842506 21 C 6.102800 2.198893 1.322927 12.521239 3.526164 22 C 2.315838 6.493834 7.949747 7.761668 4.760349 23 C 7.360942 5.157746 5.021857 14.446136 4.320736 24 C 2.460718 6.876626 8.793796 5.387720 5.527534 25 C 6.533299 1.321987 1.355549 12.115464 4.072710 26 C 3.739939 8.074370 9.904432 4.831552 6.815883 27 C 2.842282 6.701549 8.799508 4.832192 5.590252 28 C 4.878188 8.967302 10.886000 3.509129 7.922000 29 C 4.226580 7.749272 9.887821 3.508719 6.891385 30 C 5.071180 8.820941 10.877471 2.595980 7.953452 31 C 6.475104 9.980728 12.063030 1.158064 9.283682 32 H 3.328743 4.933570 5.913520 10.941452 2.140782 33 H 3.036811 2.721221 4.204794 9.492331 2.159785 34 H 3.998625 3.302575 3.914427 11.070351 2.200621 35 H 2.752487 5.337586 7.093711 9.273258 2.810079 36 H 4.032731 5.492459 6.786987 11.026142 2.769341 37 H 3.215016 6.409260 7.848662 10.085165 3.494375 38 H 3.798841 2.054865 4.152298 9.743722 1.936769 39 H 5.212538 3.575178 4.906114 11.446172 2.725265 40 H 7.583440 5.777040 5.185563 15.052852 4.715122 41 H 7.523147 5.201536 5.603306 13.908857 4.717988 42 H 6.402623 3.226333 2.155260 13.077143 3.916655 43 H 3.358764 7.324486 8.677517 7.724793 5.770806 44 H 7.266240 2.101917 2.151048 12.364494 4.910833 45 H 4.092571 8.464784 10.136996 5.635981 7.100521 46 H 2.470131 5.936703 8.096453 5.651319 4.807471 47 H 5.842891 9.923994 11.780575 3.489069 8.902932 48 H 4.861854 7.898164 10.099527 3.487736 7.226048 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521303 2.530106 0.000000 14 C 1.530760 3.902342 3.059504 0.000000 15 C 1.507560 2.889867 3.861831 2.489956 0.000000 16 C 3.167078 3.065028 1.393661 3.839881 4.494289 17 C 3.548902 3.660667 1.395495 3.583537 4.888897 18 C 3.671031 4.426106 5.880676 4.269956 2.216375 19 C 4.441248 4.372683 2.449622 4.853295 5.829670 20 C 4.723408 4.816123 2.436818 4.643008 6.145144 21 C 4.797927 2.527897 3.431140 6.002823 5.394407 22 C 3.914093 4.506878 6.162553 4.777026 2.434704 23 C 5.056939 5.074033 2.788912 5.161378 6.512915 24 C 4.940220 5.574024 7.020016 5.312568 3.585404 25 C 5.598244 3.473943 4.010385 6.516020 6.180355 26 C 6.159377 6.719189 8.317392 6.569554 4.720265 27 C 5.225672 5.826617 7.025388 5.365098 4.128029 28 C 7.354588 7.858997 9.422861 7.643891 5.971501 29 C 6.589076 7.108437 8.299673 6.632188 5.513668 30 C 7.537818 8.027583 9.414138 7.669815 6.301561 31 C 8.921738 9.365623 10.722738 8.981829 7.721682 32 H 1.094982 2.806164 2.643855 2.158785 2.117141 33 H 2.859318 1.092719 3.455255 4.190212 2.642777 34 H 2.721741 1.089870 2.897499 4.203614 3.034268 35 H 2.160695 4.172811 3.509372 1.090494 2.738307 36 H 2.170084 4.239825 2.690712 1.092343 3.443630 37 H 2.162210 4.697343 4.009980 1.092015 2.722314 38 H 3.227617 2.450267 2.685514 3.766786 3.750368 39 H 3.735679 3.917079 2.133653 3.578373 4.908650 40 H 5.159242 5.044455 3.426079 5.644720 6.480130 41 H 5.604445 5.735419 3.423563 5.339643 6.999264 42 H 4.942111 2.860750 3.752228 6.229723 5.529391 43 H 4.948824 5.364573 7.159273 5.825707 3.494257 44 H 6.457680 4.457043 4.797591 7.243213 7.037834 45 H 6.334161 6.888904 8.583808 6.863598 4.839092 46 H 4.581568 5.217896 6.174409 4.623648 3.728504 47 H 8.291674 8.766817 10.410589 8.612618 6.866393 48 H 7.060885 7.545769 8.551021 6.972824 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634797 6.767553 0.000000 19 C 1.383907 2.789598 7.992112 0.000000 20 C 2.756228 1.392130 8.107003 2.428115 0.000000 21 C 3.402565 4.184784 6.871137 4.129503 4.804544 22 C 6.652784 7.247260 1.368387 8.008452 8.521729 23 C 2.362364 2.386022 8.617323 1.386672 1.385383 24 C 7.911424 7.745866 1.475047 9.258604 9.117018 25 C 4.534754 4.152820 7.385271 5.131168 4.785172 26 C 9.126284 9.106651 2.508025 10.487720 10.473737 27 C 8.100034 7.516480 2.484482 9.396020 8.888709 28 C 10.322368 10.101137 3.778899 11.675182 11.479546 29 C 9.423570 8.688050 3.763899 10.701181 10.047546 30 C 10.454814 9.913659 4.266649 11.771458 11.286268 31 C 11.808826 11.139368 5.704549 13.110001 12.500579 32 H 2.766076 3.847383 4.314957 3.986242 4.812374 33 H 4.123166 4.470961 3.661068 5.449162 5.722540 34 H 2.941935 4.209904 4.682453 4.229703 5.209665 35 H 4.550396 3.773928 4.072065 5.566360 4.932680 36 H 3.379769 2.959426 5.335490 4.154821 3.803480 37 H 4.573596 4.590065 4.289773 5.531335 5.540842 38 H 3.962467 2.850672 4.918405 5.012240 4.164733 39 H 3.355144 1.083636 6.547186 3.873198 2.148269 40 H 2.153577 3.872235 8.656973 1.082684 3.413447 41 H 3.839270 2.167378 8.869547 3.400619 1.083205 42 H 3.336082 4.693373 7.096481 3.997935 5.204585 43 H 7.568415 8.282365 2.213758 8.915601 9.545281 44 H 5.408994 4.672073 8.125683 5.877846 5.187670 45 H 9.249621 9.498253 2.735427 10.614472 10.840273 46 H 7.331531 6.551535 2.673655 8.582549 7.912722 47 H 11.258292 11.134478 4.655109 12.620070 12.511592 48 H 9.762804 8.771982 4.633949 10.984690 10.096505 21 22 23 24 25 21 C 0.000000 22 C 6.838850 0.000000 23 C 4.756320 8.826572 0.000000 24 C 7.936053 2.536608 9.768552 0.000000 25 C 2.091640 7.702879 5.217572 8.164038 0.000000 26 C 9.019727 3.022338 11.072352 1.401398 9.329304 27 C 8.102316 3.766836 9.714416 1.400883 7.982314 28 C 10.096338 4.404155 12.175170 2.421992 10.203804 29 C 9.283324 4.948129 10.949255 2.422093 8.984014 30 C 10.214493 5.202877 12.118752 2.791739 10.046059 31 C 11.476975 6.616595 13.395755 4.229655 11.165198 32 H 4.769623 4.230356 4.839241 5.697245 5.924814 33 H 3.245575 3.817834 6.101946 4.694244 3.888757 34 H 2.642642 4.446272 5.187791 5.973879 4.134749 35 H 6.321439 4.870494 5.692936 4.864226 6.511028 36 H 5.984204 5.798384 4.301762 6.375696 6.461937 37 H 6.875002 4.677476 5.930369 5.330623 7.535824 38 H 3.770702 5.622538 5.056364 5.623915 3.250696 39 H 4.679843 7.217271 3.372181 7.354260 4.237011 40 H 4.581912 8.525258 2.163095 9.987359 5.830094 41 H 5.641123 9.388979 2.141594 9.781038 5.299070 42 H 1.081186 6.863312 4.882144 8.275436 3.152559 43 H 7.558727 1.079931 9.797274 2.941662 8.489015 44 H 3.136003 8.552040 5.751029 8.775888 1.080514 45 H 9.163929 2.726648 11.317433 2.162044 9.695386 46 H 7.457187 4.031385 8.803716 2.146765 7.220831 47 H 10.970608 5.067832 13.169758 3.406303 11.140397 48 H 9.612726 5.890395 11.101010 3.406752 9.088519 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805413 6.152850 8.075668 7.531876 8.391882 33 H 5.794019 4.974148 6.893781 6.218557 7.075186 34 H 7.004536 6.441889 8.237105 7.763241 8.570282 35 H 6.184696 4.663317 7.125234 5.846729 6.979234 36 H 7.651407 6.350086 8.709219 7.585727 8.679453 37 H 6.461322 5.534536 7.554999 6.775315 7.690620 38 H 6.962695 5.268648 7.825760 6.358767 7.562028 39 H 8.745050 6.945751 9.631607 8.025393 9.311083 40 H 11.158269 10.231471 12.394093 11.563469 12.578636 41 H 11.162313 9.422268 12.094393 10.502039 11.793499 42 H 9.289366 8.602978 10.445558 9.838649 10.693969 43 H 2.915832 4.304336 4.246507 5.302465 5.276734 44 H 9.947882 8.450181 10.721584 9.342964 10.443928 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801105 0.000000 33 H 8.400891 3.328644 0.000000 34 H 9.949020 2.561714 1.782501 0.000000 35 H 8.227809 3.061641 4.270770 4.700132 0.000000 36 H 9.964070 2.502120 4.748394 4.521410 1.777446 37 H 9.003214 2.487973 4.909426 4.831389 1.774742 38 H 8.742600 4.038742 2.568715 3.507326 3.451264 39 H 10.468075 4.301973 4.513866 4.670631 3.444752 40 H 13.943673 4.520848 6.127502 4.696103 6.452345 41 H 12.943673 5.786663 6.577085 6.217046 5.483978 42 H 12.003129 4.678349 3.636220 2.534517 6.707278 43 H 6.618763 5.166377 4.632646 5.208109 5.933095 44 H 11.474986 6.864969 4.778414 5.186552 7.124925 45 H 4.587305 6.825602 5.997917 7.008214 6.640114 46 H 4.600529 5.593198 4.471025 5.942254 3.822940 47 H 2.674482 8.950905 7.788185 9.076974 8.139951 48 H 2.673190 8.068381 6.704485 8.303236 6.075055 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964555 4.801586 0.000000 39 H 3.097246 4.633704 2.389004 0.000000 40 H 4.973666 6.199870 5.988083 4.955817 0.000000 41 H 4.461162 6.230707 4.723863 2.501633 4.297755 42 H 6.204716 6.991322 4.582071 5.345792 4.213122 43 H 6.842569 5.654549 6.600894 8.272228 9.366304 44 H 7.148839 8.296938 3.767682 4.597742 6.605447 45 H 7.951036 6.661104 7.482453 9.248816 11.197212 46 H 5.534193 4.945328 4.347699 5.923990 9.469620 47 H 9.689426 8.460500 8.859888 10.691159 13.301863 48 H 7.841313 7.199037 6.451530 8.004066 11.903519 41 42 43 44 45 41 H 0.000000 42 H 6.127350 0.000000 43 H 10.431397 7.514690 0.000000 44 H 5.501777 4.169017 9.341488 0.000000 45 H 11.600499 9.311853 2.266638 10.393271 0.000000 46 H 8.400460 8.025158 4.774358 7.657062 4.295509 47 H 13.147496 11.273045 4.702307 11.668687 2.461119 48 H 10.446387 10.258502 6.322364 9.333011 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894097 0.0617286 0.0598151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906413524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2074. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000637 -0.000003168 -0.000001973 2 9 0.000000501 -0.000002393 -0.000000063 3 9 -0.000000260 0.000001290 0.000000740 4 8 -0.000000309 0.000001387 0.000000666 5 7 -0.000000010 -0.000001207 0.000002884 6 7 0.000000357 -0.000000174 -0.000001453 7 7 -0.000000491 -0.000000008 0.000003415 8 7 0.000000266 -0.000001072 0.000005373 9 7 -0.000000442 0.000002813 -0.000001238 10 6 0.000000226 -0.000000035 0.000000324 11 6 0.000000149 -0.000000405 -0.000001516 12 6 0.000000281 -0.000001458 0.000001495 13 6 -0.000000112 0.000000427 0.000000395 14 6 -0.000000062 0.000000959 -0.000002775 15 6 0.000000239 -0.000001094 -0.000001681 16 6 0.000000104 -0.000000922 0.000000422 17 6 -0.000000630 0.000001926 0.000000474 18 6 0.000000433 -0.000001070 -0.000001789 19 6 -0.000000019 -0.000000561 0.000000147 20 6 -0.000000531 0.000002223 0.000000894 21 6 0.000000098 -0.000001835 0.000004279 22 6 0.000000833 -0.000002743 -0.000002108 23 6 -0.000000187 0.000000996 0.000000578 24 6 0.000000066 -0.000000329 -0.000001650 25 6 -0.000000377 0.000000075 0.000005580 26 6 0.000000197 -0.000001147 -0.000002116 27 6 -0.000000272 0.000001261 -0.000000968 28 6 0.000000200 -0.000000365 -0.000001788 29 6 -0.000000541 0.000002097 -0.000000996 30 6 -0.000000110 0.000001319 -0.000001460 31 6 -0.000000331 0.000002066 -0.000001340 32 1 0.000000406 -0.000001423 -0.000001915 33 1 0.000000214 -0.000001400 0.000001617 34 1 0.000000441 -0.000002641 0.000001060 35 1 -0.000000260 0.000002033 -0.000002404 36 1 -0.000000151 0.000001472 -0.000002669 37 1 0.000000111 0.000000685 -0.000004017 38 1 -0.000000486 0.000001578 0.000001912 39 1 -0.000000620 0.000002858 0.000000884 40 1 0.000000363 -0.000001574 0.000000170 41 1 -0.000000790 0.000003451 0.000001091 42 1 0.000000454 -0.000003120 0.000003582 43 1 0.000000942 -0.000003715 -0.000002117 44 1 -0.000000590 0.000000968 0.000006259 45 1 0.000000676 -0.000002400 -0.000002517 46 1 -0.000000331 0.000001961 -0.000000781 47 1 0.000000392 -0.000000995 -0.000002287 48 1 -0.000000673 0.000003411 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000659 RMS 0.000000144 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 7.14D-11 DEPred=-1.00D-11 R=-7.11D+00 Trust test=-7.11D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.67792626D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17965 0.82035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56162 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 0.00000 2.64411 R50 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87572 -0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91112 0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 -0.00000 0.00000 1.92834 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92740 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 -0.00000 0.00000 -0.00000 2.11378 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90085 0.00000 -0.00000 -0.00000 -0.00000 -2.90085 D6 -0.82198 -0.00000 -0.00001 0.00000 -0.00000 -0.82199 D7 1.30001 0.00000 -0.00000 0.00000 -0.00000 1.30000 D8 3.02896 0.00000 0.00001 0.00000 0.00001 3.02897 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01979 0.00000 0.00001 -0.00000 0.00001 -1.01978 D11 1.05767 0.00000 0.00001 0.00000 0.00001 1.05768 D12 3.12693 0.00000 0.00001 0.00000 0.00001 3.12694 D13 1.96664 0.00000 0.00002 0.00000 0.00002 1.96666 D14 -2.23908 0.00000 0.00002 0.00000 0.00002 -2.23906 D15 -0.16982 0.00000 0.00002 0.00000 0.00002 -0.16980 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01908 -0.00000 -0.00001 -0.00000 -0.00001 -3.01909 D19 0.12978 -0.00000 -0.00001 -0.00000 -0.00001 0.12977 D20 -0.00440 -0.00000 0.00000 -0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92974 0.00000 0.00001 -0.00000 0.00000 -0.92973 D31 1.22380 0.00000 0.00001 -0.00000 0.00001 1.22381 D32 -3.00990 0.00000 0.00001 -0.00000 0.00000 -3.00990 D33 -2.99583 0.00000 0.00001 -0.00000 0.00001 -2.99582 D34 -0.84229 0.00000 0.00001 -0.00000 0.00001 -0.84228 D35 1.20719 0.00000 0.00001 -0.00000 0.00000 1.20719 D36 1.16421 0.00000 0.00001 -0.00000 0.00000 1.16421 D37 -2.96544 0.00000 0.00001 -0.00000 0.00001 -2.96543 D38 -0.91596 -0.00000 0.00001 -0.00000 0.00000 -0.91596 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 -0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 0.00000 1.25925 D48 -3.04300 0.00000 0.00000 0.00000 0.00000 -3.04300 D49 0.09972 0.00000 0.00000 0.00000 0.00000 0.09973 D50 1.18181 0.00000 0.00000 0.00000 0.00000 1.18182 D51 -1.95865 0.00000 0.00000 0.00000 0.00000 -1.95864 D52 -0.93701 0.00000 0.00000 -0.00000 0.00000 -0.93701 D53 2.20571 0.00000 0.00001 0.00000 0.00001 2.20572 D54 1.10590 -0.00000 0.00000 -0.00000 0.00000 1.10590 D55 -0.99529 -0.00000 0.00000 -0.00000 0.00000 -0.99529 D56 -3.08751 -0.00000 0.00000 -0.00000 0.00000 -3.08751 D57 -1.06344 0.00000 0.00000 -0.00000 0.00000 -1.06344 D58 3.11856 0.00000 0.00000 -0.00000 0.00000 3.11856 D59 1.02634 0.00000 0.00000 -0.00000 0.00000 1.02634 D60 -3.12914 0.00000 0.00000 -0.00000 0.00000 -3.12914 D61 1.05286 0.00000 0.00000 -0.00000 0.00000 1.05286 D62 -1.03936 0.00000 0.00000 -0.00000 0.00000 -1.03936 D63 1.86187 0.00000 0.00000 -0.00000 0.00000 1.86187 D64 -1.28328 0.00000 0.00001 -0.00000 0.00000 -1.28328 D65 -2.25646 0.00000 0.00000 -0.00000 0.00000 -2.25646 D66 0.88157 0.00000 0.00001 -0.00000 0.00000 0.88157 D67 -0.17302 0.00000 0.00000 -0.00000 0.00000 -0.17302 D68 2.96502 0.00000 0.00001 -0.00000 0.00000 2.96502 D69 0.00755 0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14035 D71 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13592 -0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00407 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12671 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95750 -0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18416 D91 0.19218 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94935 0.00000 0.00000 0.00000 0.00000 -2.94935 D93 3.14106 -0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13353 0.00000 0.00000 -0.00000 0.00000 -3.13353 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12070 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 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 0.000012 0.000004 NO Predicted change in Energy=-5.700277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758493 -1.549731 2.613172 2 9 0 -3.555819 -0.925810 1.739874 3 9 0 -6.938334 -0.987079 -1.492599 4 8 0 -0.783345 0.307744 -1.220934 5 7 0 -2.204918 2.004746 0.785085 6 7 0 1.569480 -1.036493 0.238556 7 7 0 -1.995511 2.742884 -0.324555 8 7 0 -3.831126 3.466040 0.764875 9 7 0 8.697617 0.778722 -1.731882 10 6 0 -1.506806 -0.179086 -0.116091 11 6 0 -0.867417 -1.537298 0.291565 12 6 0 -1.388698 0.834278 1.047786 13 6 0 -2.976212 -0.397390 -0.489820 14 6 0 -0.783716 -2.490925 -0.902930 15 6 0 0.499041 -1.348809 0.899842 16 6 0 -3.934697 -0.765146 0.452704 17 6 0 -3.419977 -0.236687 -1.803080 18 6 0 2.669543 -0.932265 1.066364 19 6 0 -5.270001 -0.969443 0.151999 20 6 0 -4.751611 -0.432615 -2.158592 21 6 0 -3.308006 2.438335 1.413184 22 6 0 2.416836 -1.173135 2.389468 23 6 0 -5.651463 -0.795734 -1.169807 24 6 0 3.974374 -0.574137 0.479062 25 6 0 -2.994524 3.608086 -0.292211 26 6 0 5.158484 -0.666092 1.222934 27 6 0 4.034989 -0.132641 -0.849050 28 6 0 6.375844 -0.316998 0.660347 29 6 0 5.247874 0.217464 -1.423068 30 6 0 6.421646 0.126930 -0.666877 31 6 0 7.682363 0.487951 -1.256672 32 1 0 -1.519049 -1.968839 1.058464 33 1 0 -0.344530 1.144806 1.133348 34 1 0 -1.720193 0.407366 1.994186 35 1 0 -0.125939 -2.073273 -1.665869 36 1 0 -1.773967 -2.651224 -1.335273 37 1 0 -0.383399 -3.454962 -0.582190 38 1 0 -1.027218 1.242358 -1.341067 39 1 0 -2.694778 0.040927 -2.558913 40 1 0 -5.980316 -1.250673 0.919180 41 1 0 -5.092927 -0.308882 -3.179145 42 1 0 -3.676227 1.985177 2.323142 43 1 0 3.096218 -1.142873 3.228381 44 1 0 -3.115938 4.364888 -1.053802 45 1 0 5.135642 -1.024006 2.246407 46 1 0 3.118276 -0.065561 -1.422791 47 1 0 7.289917 -0.391367 1.238451 48 1 0 5.291624 0.561290 -2.450377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445808 0.000000 3 F 8.741571 4.679107 0.000000 4 O 4.530767 4.239652 6.295574 0.000000 5 N 4.975743 3.365222 6.045170 2.987440 0.000000 6 N 2.561234 5.341807 8.682294 3.077803 4.877900 7 N 5.885688 4.489515 6.301464 2.864044 1.349073 8 N 7.045478 4.507190 5.880577 4.817389 2.186399 9 N 9.345100 12.849327 15.737162 9.506394 11.256266 10 C 3.802515 2.863679 5.661195 1.407507 2.463453 11 C 2.834360 3.114325 6.351536 2.387237 3.818187 12 C 3.569924 2.876336 6.369408 2.406403 1.450939 13 C 4.990438 2.363622 4.129372 2.416693 2.826753 14 C 3.953129 4.137457 6.363064 2.816677 5.008020 15 C 1.744473 4.162507 7.821072 2.981002 4.309396 16 C 5.225823 1.351358 3.585428 3.726013 3.282516 17 C 6.219886 3.611906 3.610862 2.754474 3.633041 18 C 2.534955 6.261692 9.942967 4.323400 5.697852 19 C 6.537343 2.337022 2.342722 4.862739 4.317561 20 C 7.374207 4.107456 2.352177 4.144209 4.592560 21 C 5.820744 3.389043 5.775492 4.225152 1.341384 22 C 1.715217 6.012965 10.130363 5.046698 5.833831 23 C 7.481108 3.588159 1.340464 4.991879 4.852109 24 C 3.980968 7.643110 11.097079 5.128703 6.702831 25 C 7.009242 5.000064 6.173338 4.079718 2.086802 26 C 4.698245 8.733484 12.402022 6.498167 7.845047 27 C 4.972983 8.059281 11.025336 4.852688 6.795238 28 C 6.073533 10.008695 13.503760 7.428561 8.890193 29 C 6.290371 9.424239 12.245791 6.035280 7.975865 30 C 6.755829 10.317486 13.431749 7.228524 8.947177 31 C 8.189495 11.716431 14.696808 8.467702 10.209200 32 H 2.789259 2.387605 6.069631 3.304503 4.041600 33 H 3.266048 3.868812 7.410720 2.536902 2.078901 34 H 3.218269 2.282883 6.428930 3.350314 2.061191 35 H 4.400740 4.967879 6.900620 2.509859 5.192260 36 H 4.818388 3.950769 5.428150 3.122482 5.134169 37 H 3.891550 4.674702 7.063035 3.837435 5.915723 38 H 5.159510 4.537287 6.319386 0.973350 2.547299 39 H 6.419170 4.489492 4.494617 2.348395 3.908819 40 H 6.954897 2.580167 2.608440 5.832431 4.986919 41 H 8.326449 5.190380 2.590350 4.773606 5.422968 42 H 5.678594 2.971287 5.833997 4.872681 2.128557 43 H 2.451321 6.819997 11.090723 6.078790 6.631685 44 H 7.964963 5.999134 6.591419 4.682877 3.127576 45 H 4.423837 8.706762 12.639716 6.987876 8.074194 46 H 4.905134 7.435457 10.098984 3.924634 6.123503 47 H 6.774302 10.870466 14.500228 8.468464 9.802999 48 H 7.116546 9.901865 12.364734 6.203311 8.291557 6 7 8 9 10 6 N 0.000000 7 N 5.225892 0.000000 8 N 7.050983 2.253730 0.000000 9 N 7.614983 10.962732 13.054689 0.000000 10 C 3.213169 2.969881 4.411973 10.375858 0.000000 11 C 2.488390 4.469022 5.834466 10.047297 1.555552 12 C 3.592416 2.427822 3.601620 10.462475 1.547729 13 C 4.647827 3.293996 4.151052 11.798485 1.531824 14 C 2.992640 5.403306 6.895920 10.063470 2.546875 15 C 1.296411 4.946098 6.476985 8.869556 2.534520 16 C 5.515021 4.082995 4.243950 12.912448 2.561572 17 C 5.450014 3.618423 4.524779 12.160272 2.551367 18 C 1.380677 6.099516 7.854596 6.862604 4.405379 19 C 6.840358 4.973003 4.703135 14.202093 3.854631 20 C 6.787281 4.587327 4.959179 13.510409 3.842506 21 C 6.102791 2.198893 1.322927 12.521212 3.526173 22 C 2.315838 6.493837 7.949734 7.761668 4.760349 23 C 7.360943 5.157737 5.021885 14.446140 4.320736 24 C 2.460718 6.876624 8.793780 5.387720 5.527532 25 C 6.533297 1.321987 1.355548 12.115450 4.072713 26 C 3.739939 8.074371 9.904414 4.831552 6.815882 27 C 2.842282 6.701542 8.799490 4.832192 5.590248 28 C 4.878188 8.967301 10.885980 3.509130 7.921998 29 C 4.226580 7.749264 9.887799 3.508719 6.891381 30 C 5.071181 8.820936 10.877449 2.595980 7.953449 31 C 6.475104 9.980722 12.063006 1.158064 9.283679 32 H 3.328743 4.933567 5.913527 10.941453 2.140781 33 H 3.036800 2.721226 4.204789 9.492312 2.159785 34 H 3.998615 3.302575 3.914426 11.070333 2.200621 35 H 2.752489 5.337582 7.093723 9.273262 2.810080 36 H 4.032733 5.492452 6.787005 11.026146 2.769341 37 H 3.215020 6.409256 7.848673 10.085173 3.494375 38 H 3.798844 2.054863 4.152307 9.743722 1.936769 39 H 5.212540 3.575178 4.906144 11.446178 2.725264 40 H 7.583439 5.777027 5.185577 15.052850 4.715123 41 H 7.523149 5.201533 5.603344 13.908867 4.717988 42 H 6.402612 3.226334 2.155260 13.077109 3.916667 43 H 3.358764 7.324490 8.677502 7.724792 5.770806 44 H 7.266240 2.101917 2.151048 12.364484 4.910835 45 H 4.092570 8.464788 10.136981 5.635981 7.100520 46 H 2.470132 5.936691 8.096437 5.651318 4.807467 47 H 5.842891 9.923995 11.780555 3.489070 8.902931 48 H 4.861854 7.898152 10.099505 3.487736 7.226043 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521303 2.530106 0.000000 14 C 1.530760 3.902341 3.059507 0.000000 15 C 1.507560 2.889863 3.861831 2.489956 0.000000 16 C 3.167079 3.065027 1.393661 3.839887 4.494288 17 C 3.548900 3.660669 1.395495 3.583536 4.888896 18 C 3.671031 4.426097 5.880676 4.269958 2.216375 19 C 4.441248 4.372683 2.449622 4.853302 5.829668 20 C 4.723405 4.816125 2.436818 4.643007 6.145142 21 C 4.797934 2.527897 3.431159 6.002835 5.394403 22 C 3.914093 4.506873 6.162551 4.777027 2.434704 23 C 5.056938 5.074034 2.788912 5.161381 6.512913 24 C 4.940221 5.574013 7.020016 5.312570 3.585404 25 C 5.598246 3.473944 4.010390 6.516025 6.180356 26 C 6.159377 6.719179 8.317391 6.569555 4.720265 27 C 5.225672 5.826602 7.025388 5.365103 4.128029 28 C 7.354588 7.858986 9.422861 7.643893 5.971500 29 C 6.589077 7.108421 8.299673 6.632193 5.513669 30 C 7.537818 8.027570 9.414137 7.669819 6.301561 31 C 8.921738 9.365608 10.722738 8.981834 7.721682 32 H 1.094982 2.806166 2.643852 2.158786 2.117141 33 H 2.859317 1.092719 3.455256 4.190209 2.642774 34 H 2.721740 1.089870 2.897500 4.203613 3.034261 35 H 2.160695 4.172808 3.509377 1.090494 2.738306 36 H 2.170084 4.239826 2.690715 1.092343 3.443630 37 H 2.162210 4.697342 4.009982 1.092015 2.722315 38 H 3.227618 2.450268 2.685511 3.766784 3.750372 39 H 3.735675 3.917082 2.133652 3.578367 4.908649 40 H 5.159243 5.044454 3.426079 5.644729 6.480128 41 H 5.604442 5.735422 3.423563 5.339641 6.999263 42 H 4.942120 2.860751 3.752254 6.229739 5.529386 43 H 4.948824 5.364567 7.159271 5.825707 3.494257 44 H 6.457682 4.457044 4.797592 7.243216 7.037835 45 H 6.334161 6.888898 8.583807 6.863598 4.839091 46 H 4.581569 5.217880 6.174409 4.623655 3.728505 47 H 8.291674 8.766807 10.410589 8.612619 6.866393 48 H 7.060886 7.545752 8.551021 6.972831 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634794 6.767554 0.000000 19 C 1.383907 2.789598 7.992109 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402581 4.184810 6.871123 4.129524 4.804574 22 C 6.652779 7.247260 1.368387 8.008447 8.521728 23 C 2.362364 2.386022 8.617322 1.386672 1.385383 24 C 7.911421 7.745868 1.475047 9.258602 9.117021 25 C 4.534753 4.152832 7.385267 5.131168 4.785185 26 C 9.126281 9.106653 2.508025 10.487718 10.473739 27 C 8.100032 7.516483 2.484482 9.396020 8.888713 28 C 10.322365 10.101140 3.778898 11.675180 11.479549 29 C 9.423568 8.688055 3.763899 10.701181 10.047551 30 C 10.454812 9.913663 4.266649 11.771457 11.286273 31 C 11.808823 11.139373 5.704549 13.110000 12.500585 32 H 2.766076 3.847377 4.314957 3.986240 4.812368 33 H 4.123165 4.470963 3.661058 5.449162 5.722542 34 H 2.941935 4.209906 4.682440 4.229704 5.209667 35 H 4.550404 3.773931 4.072065 5.566368 4.932684 36 H 3.379779 2.959422 5.335491 4.154831 3.803478 37 H 4.573602 4.590062 4.289777 5.531340 5.540840 38 H 3.962464 2.850671 4.918410 5.012237 4.164731 39 H 3.355144 1.083636 6.547189 3.873198 2.148269 40 H 2.153577 3.872235 8.656969 1.082684 3.413447 41 H 3.839270 2.167378 8.869549 3.400619 1.083205 42 H 3.336109 4.693406 7.096461 3.997969 5.204624 43 H 7.568409 8.282365 2.213758 8.915595 9.545279 44 H 5.408990 4.672082 8.125682 5.877842 5.187679 45 H 9.249617 9.498254 2.735427 10.614468 10.840273 46 H 7.331530 6.551538 2.673655 8.582550 7.912727 47 H 11.258289 11.134481 4.655109 12.620067 12.511595 48 H 9.762803 8.771987 4.633949 10.984691 10.096512 21 22 23 24 25 21 C 0.000000 22 C 6.838835 0.000000 23 C 4.756347 8.826569 0.000000 24 C 7.936034 2.536607 9.768553 0.000000 25 C 2.091640 7.702876 5.217579 8.164031 0.000000 26 C 9.019707 3.022338 11.072351 1.401398 9.329298 27 C 8.102296 3.766835 9.714419 1.400883 7.982303 28 C 10.096316 4.404155 12.175171 2.421992 10.203796 29 C 9.283301 4.948128 10.949258 2.422092 8.984001 30 C 10.214469 5.202876 12.118754 2.791739 10.046048 31 C 11.476949 6.616595 13.395758 4.229655 11.165185 32 H 4.769631 4.230355 4.839237 5.697245 5.924816 33 H 3.245569 3.817831 6.101947 4.694229 3.888758 34 H 2.642641 4.446261 5.187792 5.973864 4.134748 35 H 6.321450 4.870493 5.692943 4.864228 6.511033 36 H 5.984222 5.798385 4.301767 6.375698 6.461942 37 H 6.875013 4.677477 5.930370 5.330628 7.535828 38 H 3.770710 5.622545 5.056361 5.623918 3.250701 39 H 4.679868 7.217272 3.372181 7.354264 4.237028 40 H 4.581928 8.525251 2.163095 9.987355 5.830091 41 H 5.641155 9.388978 2.141594 9.781042 5.299087 42 H 1.081186 6.863290 4.882184 8.275411 3.152559 43 H 7.558709 1.079931 9.797269 2.941662 8.489011 44 H 3.136003 8.552040 5.751031 8.775885 1.080514 45 H 9.163911 2.726648 11.317431 2.162044 9.695383 46 H 7.457168 4.031384 8.803720 2.146765 7.220819 47 H 10.970584 5.067832 13.169759 3.406303 11.140390 48 H 9.612702 5.890394 11.101015 3.406752 9.088504 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805413 6.152851 8.075669 7.531877 8.391882 33 H 5.794009 4.974129 6.893768 6.218537 7.075169 34 H 7.004522 6.441872 8.237090 7.763224 8.570265 35 H 6.184696 4.663322 7.125235 5.846734 6.979237 36 H 7.651408 6.350090 8.709221 7.585732 8.679456 37 H 6.461326 5.534545 7.555004 6.775324 7.690628 38 H 6.962700 5.268648 7.825765 6.358766 7.562029 39 H 8.745054 6.945756 9.631612 8.025399 9.311089 40 H 11.158264 10.231470 12.394089 11.563468 12.578634 41 H 11.162317 9.422275 12.094399 10.502048 11.793507 42 H 9.289338 8.602953 10.445527 9.838622 10.693939 43 H 2.915832 4.304335 4.246506 5.302463 5.276733 44 H 9.947881 8.450174 10.721581 9.342955 10.443921 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801105 0.000000 33 H 8.400873 3.328647 0.000000 34 H 9.949002 2.561715 1.782501 0.000000 35 H 8.227813 3.061641 4.270764 4.700130 0.000000 36 H 9.964074 2.502121 4.748392 4.521412 1.777446 37 H 9.003222 2.487973 4.909424 4.831388 1.774742 38 H 8.742601 4.038742 2.568717 3.507327 3.451262 39 H 10.468082 4.301966 4.513868 4.670633 3.444750 40 H 13.943671 4.520847 6.127501 4.696103 6.452354 41 H 12.943682 5.786656 6.577087 6.217049 5.483981 42 H 12.003097 4.678362 3.636212 2.534515 6.707292 43 H 6.618762 5.166377 4.632643 5.208098 5.933095 44 H 11.474977 6.864970 4.778415 5.186551 7.124930 45 H 4.587305 6.825601 5.997910 7.008203 6.640113 46 H 4.600529 5.593199 4.471002 5.942237 3.822948 47 H 2.674482 8.950905 7.788174 9.076959 8.139951 48 H 2.673190 8.068382 6.704462 8.303217 6.075062 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964549 4.801585 0.000000 39 H 3.097235 4.633697 2.389004 0.000000 40 H 4.973678 6.199877 5.988080 4.955817 0.000000 41 H 4.461157 6.230702 4.723861 2.501634 4.297755 42 H 6.204741 6.991336 4.582080 5.345822 4.213153 43 H 6.842570 5.654550 6.600902 8.272230 9.366296 44 H 7.148841 8.296941 3.767686 4.597757 6.605441 45 H 7.951035 6.661105 7.482461 9.248819 11.197206 46 H 5.534198 4.945339 4.347696 5.923995 9.469620 47 H 9.689427 8.460504 8.859894 10.691164 13.301858 48 H 7.841319 7.199048 6.451527 8.004073 11.903519 41 42 43 44 45 41 H 0.000000 42 H 6.127390 0.000000 43 H 10.431396 7.514663 0.000000 44 H 5.501790 4.169017 9.341488 0.000000 45 H 11.600501 9.311826 2.266639 10.393273 0.000000 46 H 8.400467 8.025137 4.774357 7.657053 4.295509 47 H 13.147501 11.273013 4.702307 11.668684 2.461120 48 H 10.446397 10.258475 6.322363 9.332999 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894093 0.0617286 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905117607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3359 2814. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000758 -0.000003153 -0.000001981 2 9 0.000000512 -0.000002430 -0.000000078 3 9 -0.000000289 0.000001277 0.000000713 4 8 -0.000000346 0.000001409 0.000000694 5 7 0.000000041 -0.000001120 0.000003049 6 7 0.000000186 -0.000000221 -0.000001564 7 7 -0.000000259 0.000000303 0.000003953 8 7 -0.000000087 -0.000001275 0.000005302 9 7 -0.000000467 0.000002745 -0.000001249 10 6 0.000000044 0.000000002 0.000000271 11 6 0.000000202 -0.000000450 -0.000001534 12 6 0.000000230 -0.000001410 0.000001492 13 6 -0.000000079 0.000000382 0.000000391 14 6 -0.000000052 0.000001010 -0.000002744 15 6 0.000000292 -0.000001071 -0.000001664 16 6 0.000000164 -0.000000886 0.000000263 17 6 -0.000000519 0.000001945 0.000000636 18 6 0.000000398 -0.000001112 -0.000001752 19 6 0.000000070 -0.000000621 0.000000261 20 6 -0.000000532 0.000002261 0.000000852 21 6 0.000000126 -0.000002029 0.000004033 22 6 0.000000724 -0.000002741 -0.000001996 23 6 -0.000000236 0.000000981 0.000000585 24 6 0.000000121 -0.000000308 -0.000001634 25 6 -0.000000297 0.000000079 0.000005327 26 6 0.000000324 -0.000001118 -0.000002052 27 6 -0.000000224 0.000001299 -0.000001081 28 6 0.000000209 -0.000000329 -0.000001959 29 6 -0.000000382 0.000002092 -0.000000990 30 6 -0.000000114 0.000001289 -0.000001451 31 6 -0.000000460 0.000002080 -0.000001259 32 1 0.000000419 -0.000001432 -0.000001913 33 1 0.000000204 -0.000001431 0.000001596 34 1 0.000000477 -0.000002609 0.000001065 35 1 -0.000000278 0.000002012 -0.000002399 36 1 -0.000000151 0.000001474 -0.000002669 37 1 0.000000110 0.000000670 -0.000004018 38 1 -0.000000447 0.000001544 0.000001906 39 1 -0.000000665 0.000002910 0.000000872 40 1 0.000000343 -0.000001606 0.000000146 41 1 -0.000000804 0.000003482 0.000001078 42 1 0.000000437 -0.000003151 0.000003490 43 1 0.000000934 -0.000003727 -0.000002095 44 1 -0.000000601 0.000001027 0.000006263 45 1 0.000000663 -0.000002368 -0.000002494 46 1 -0.000000366 0.000001948 -0.000000792 47 1 0.000000353 -0.000000984 -0.000002274 48 1 -0.000000688 0.000003361 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000036 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -7.46D-11 DEPred=-5.70D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.60944088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86738 0.13262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 -0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 0.00000 2.56162 R15 2.18842 0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91112 0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92834 -0.00000 -0.00000 -0.00000 -0.00000 1.92834 A15 1.94113 0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91131 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90085 0.00000 0.00000 -0.00000 0.00000 -2.90085 D6 -0.82199 0.00000 0.00000 -0.00000 0.00000 -0.82199 D7 1.30000 -0.00000 0.00000 -0.00000 -0.00000 1.30000 D8 3.02897 -0.00000 -0.00000 0.00000 -0.00000 3.02897 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01978 -0.00000 -0.00000 0.00000 -0.00000 -1.01979 D11 1.05768 -0.00000 -0.00000 0.00000 -0.00000 1.05768 D12 3.12694 -0.00000 -0.00000 0.00000 -0.00000 3.12694 D13 1.96666 -0.00000 -0.00000 0.00000 -0.00000 1.96666 D14 -2.23906 -0.00000 -0.00000 0.00000 -0.00000 -2.23906 D15 -0.16980 -0.00000 -0.00000 0.00000 -0.00000 -0.16980 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01909 0.00000 0.00000 -0.00000 -0.00000 -3.01909 D19 0.12977 -0.00000 0.00000 -0.00000 0.00000 0.12977 D20 -0.00440 0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13492 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92973 -0.00000 -0.00000 -0.00000 -0.00000 -0.92973 D31 1.22381 -0.00000 -0.00000 -0.00000 -0.00000 1.22381 D32 -3.00990 -0.00000 -0.00000 -0.00000 -0.00000 -3.00990 D33 -2.99582 -0.00000 -0.00000 -0.00000 -0.00000 -2.99583 D34 -0.84228 -0.00000 -0.00000 -0.00000 -0.00000 -0.84229 D35 1.20719 -0.00000 -0.00000 -0.00000 -0.00000 1.20719 D36 1.16421 -0.00000 -0.00000 -0.00000 -0.00000 1.16421 D37 -2.96543 -0.00000 -0.00000 -0.00000 -0.00000 -2.96544 D38 -0.91596 -0.00000 -0.00000 -0.00000 -0.00000 -0.91596 D39 1.29037 0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90139 -0.00000 -0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 0.00000 -0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 -0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04300 -0.00000 -0.00000 -0.00000 -0.00000 -3.04300 D49 0.09973 -0.00000 -0.00000 -0.00000 -0.00000 0.09973 D50 1.18182 -0.00000 -0.00000 -0.00000 -0.00000 1.18181 D51 -1.95864 -0.00000 -0.00000 -0.00000 -0.00000 -1.95865 D52 -0.93701 -0.00000 -0.00000 -0.00000 -0.00000 -0.93701 D53 2.20572 -0.00000 -0.00000 -0.00000 -0.00000 2.20571 D54 1.10590 0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99529 0.00000 -0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08751 0.00000 -0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06344 0.00000 -0.00000 -0.00000 -0.00000 -1.06344 D58 3.11856 0.00000 -0.00000 -0.00000 -0.00000 3.11856 D59 1.02634 0.00000 -0.00000 -0.00000 -0.00000 1.02634 D60 -3.12914 -0.00000 -0.00000 -0.00000 -0.00000 -3.12914 D61 1.05286 -0.00000 -0.00000 -0.00000 -0.00000 1.05286 D62 -1.03936 -0.00000 -0.00000 -0.00000 -0.00000 -1.03936 D63 1.86187 -0.00000 -0.00000 -0.00000 -0.00000 1.86187 D64 -1.28328 -0.00000 -0.00000 -0.00000 -0.00001 -1.28328 D65 -2.25646 -0.00000 -0.00000 -0.00000 -0.00000 -2.25647 D66 0.88157 -0.00000 -0.00000 -0.00000 -0.00001 0.88157 D67 -0.17302 -0.00000 -0.00000 -0.00000 -0.00000 -0.17302 D68 2.96502 -0.00000 -0.00000 -0.00000 -0.00001 2.96501 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14035 0.00000 -0.00000 0.00000 0.00000 3.14035 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 -0.00000 -0.00000 0.00000 0.00000 -2.95749 D90 0.18416 -0.00000 -0.00000 0.00000 0.00000 0.18416 D91 0.19219 -0.00000 -0.00000 0.00000 0.00000 0.19219 D92 -2.94935 -0.00000 -0.00000 0.00000 0.00000 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13353 -0.00000 -0.00000 -0.00000 -0.00000 -3.13353 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 0.00000 0.00000 -3.12069 D105 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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=-3.420271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758494 -1.549718 2.613176 2 9 0 -3.555821 -0.925817 1.739871 3 9 0 -6.938329 -0.987088 -1.492609 4 8 0 -0.783344 0.307751 -1.220928 5 7 0 -2.204926 2.004747 0.785090 6 7 0 1.569482 -1.036490 0.238557 7 7 0 -1.995517 2.742887 -0.324548 8 7 0 -3.831138 3.466037 0.764878 9 7 0 8.697622 0.778701 -1.731890 10 6 0 -1.506806 -0.179082 -0.116088 11 6 0 -0.867415 -1.537294 0.291567 12 6 0 -1.388704 0.834280 1.047791 13 6 0 -2.976211 -0.397389 -0.489820 14 6 0 -0.783713 -2.490919 -0.902928 15 6 0 0.499042 -1.348802 0.899845 16 6 0 -3.934697 -0.765150 0.452701 17 6 0 -3.419974 -0.236684 -1.803081 18 6 0 2.669545 -0.932259 1.066365 19 6 0 -5.270000 -0.969451 0.151992 20 6 0 -4.751607 -0.432614 -2.158596 21 6 0 -3.308017 2.438332 1.413186 22 6 0 2.416837 -1.173124 2.389469 23 6 0 -5.651460 -0.795739 -1.169814 24 6 0 3.974377 -0.574136 0.479061 25 6 0 -2.994533 3.608087 -0.292205 26 6 0 5.158486 -0.666093 1.222933 27 6 0 4.034992 -0.132643 -0.849052 28 6 0 6.375848 -0.317004 0.660344 29 6 0 5.247877 0.217457 -1.423072 30 6 0 6.421649 0.126921 -0.666882 31 6 0 7.682368 0.487935 -1.256678 32 1 0 -1.519047 -1.968835 1.058466 33 1 0 -0.344537 1.144811 1.133356 34 1 0 -1.720201 0.407366 1.994190 35 1 0 -0.125939 -2.073266 -1.665867 36 1 0 -1.773964 -2.651221 -1.335270 37 1 0 -0.383393 -3.454955 -0.582188 38 1 0 -1.027220 1.242365 -1.341060 39 1 0 -2.694775 0.040935 -2.558912 40 1 0 -5.980316 -1.250686 0.919171 41 1 0 -5.092921 -0.308880 -3.179149 42 1 0 -3.676240 1.985171 2.323143 43 1 0 3.096219 -1.142858 3.228382 44 1 0 -3.115946 4.364890 -1.053795 45 1 0 5.135644 -1.024004 2.246406 46 1 0 3.118279 -0.065562 -1.422793 47 1 0 7.289920 -0.391375 1.238447 48 1 0 5.291628 0.561280 -2.450382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445810 0.000000 3 F 8.741573 4.679107 0.000000 4 O 4.530762 4.239652 6.295574 0.000000 5 N 4.975739 3.365224 6.045171 2.987439 0.000000 6 N 2.561234 5.341809 8.682294 3.077803 4.877907 7 N 5.885682 4.489518 6.301466 2.864044 1.349073 8 N 7.045475 4.507193 5.880578 4.817389 2.186399 9 N 9.345100 12.849334 15.737161 9.506398 11.256284 10 C 3.802513 2.863679 5.661195 1.407507 2.463453 11 C 2.834361 3.114324 6.351536 2.387237 3.818187 12 C 3.569920 2.876337 6.369408 2.406403 1.450939 13 C 4.990437 2.363622 4.129371 2.416693 2.826753 14 C 3.953132 4.137453 6.363060 2.816679 5.008020 15 C 1.744473 4.162509 7.821072 2.981000 4.309397 16 C 5.225824 1.351358 3.585428 3.726013 3.282518 17 C 6.219885 3.611907 3.610862 2.754474 3.633040 18 C 2.534955 6.261696 9.942967 4.323398 5.697858 19 C 6.537345 2.337022 2.342722 4.862740 4.317562 20 C 7.374207 4.107457 2.352176 4.144209 4.592559 21 C 5.820741 3.389046 5.775492 4.225152 1.341385 22 C 1.715217 6.012968 10.130364 5.046694 5.833832 23 C 7.481110 3.588159 1.340464 4.991879 4.852109 24 C 3.980968 7.643115 11.097079 5.128703 6.702841 25 C 7.009237 5.000067 6.173340 4.079718 2.086802 26 C 4.698245 8.733489 12.402022 6.498167 7.845058 27 C 4.972983 8.059286 11.025335 4.852690 6.795250 28 C 6.073533 10.008700 13.503759 7.428562 8.890206 29 C 6.290371 9.424245 12.245790 6.035283 7.975879 30 C 6.755829 10.317492 13.431748 7.228527 8.947192 31 C 8.189495 11.716437 14.696807 8.467705 10.209217 32 H 2.789260 2.387603 6.069632 3.304503 4.041599 33 H 3.266041 3.868812 7.410721 2.536902 2.078901 34 H 3.218267 2.282884 6.428930 3.350314 2.061191 35 H 4.400742 4.967875 6.900613 2.509859 5.192260 36 H 4.818389 3.950763 5.428145 3.122486 5.134169 37 H 3.891553 4.674698 7.063032 3.837435 5.915723 38 H 5.159504 4.537288 6.319386 0.973350 2.547299 39 H 6.419169 4.489493 4.494617 2.348395 3.908817 40 H 6.954899 2.580167 2.608440 5.832432 4.986922 41 H 8.326449 5.190380 2.590350 4.773606 5.422967 42 H 5.678593 2.971289 5.833996 4.872681 2.128557 43 H 2.451321 6.820001 11.090725 6.078786 6.631684 44 H 7.964957 5.999137 6.591422 4.682877 3.127576 45 H 4.423837 8.706767 12.639716 6.987875 8.074202 46 H 4.905134 7.435462 10.098982 3.924637 6.123515 47 H 6.774302 10.870472 14.500228 8.468465 9.803012 48 H 7.116546 9.901870 12.364733 6.203315 8.291574 6 7 8 9 10 6 N 0.000000 7 N 5.225897 0.000000 8 N 7.050990 2.253730 0.000000 9 N 7.614983 10.962749 13.054710 0.000000 10 C 3.213171 2.969882 4.411973 10.375863 0.000000 11 C 2.488390 4.469022 5.834466 10.047296 1.555552 12 C 3.592423 2.427822 3.601620 10.462490 1.547729 13 C 4.647828 3.293996 4.151051 11.798488 1.531824 14 C 2.992638 5.403307 6.895919 10.063465 2.546875 15 C 1.296411 4.946098 6.476986 8.869556 2.534520 16 C 5.515022 4.082997 4.243952 12.912452 2.561572 17 C 5.450013 3.618422 4.524777 12.160272 2.551367 18 C 1.380677 6.099520 7.854602 6.862604 4.405381 19 C 6.840359 4.973006 4.703138 14.202096 3.854631 20 C 6.787280 4.587327 4.959178 13.510408 3.842506 21 C 6.102798 2.198893 1.322927 12.521233 3.526173 22 C 2.315838 6.493836 7.949736 7.761668 4.760348 23 C 7.360942 5.157739 5.021886 14.446140 4.320736 24 C 2.460718 6.876632 8.793790 5.387720 5.527534 25 C 6.533302 1.321987 1.355548 12.115470 4.072714 26 C 3.739938 8.074379 9.904426 4.831552 6.815884 27 C 2.842282 6.701553 8.799503 4.832192 5.590252 28 C 4.878188 8.967312 10.885995 3.509130 7.922001 29 C 4.226580 7.749278 9.887816 3.508719 6.891386 30 C 5.071180 8.820950 10.877466 2.595980 7.953453 31 C 6.475104 9.980738 12.063026 1.158064 9.283683 32 H 3.328743 4.933567 5.913526 10.941452 2.140781 33 H 3.036808 2.721226 4.204789 9.492329 2.159785 34 H 3.998622 3.302576 3.914426 11.070348 2.200621 35 H 2.752487 5.337583 7.093722 9.273257 2.810079 36 H 4.032731 5.492454 6.787004 11.026141 2.769341 37 H 3.215015 6.409257 7.848673 10.085162 3.494375 38 H 3.798846 2.054863 4.152306 9.743730 1.936769 39 H 5.212539 3.575177 4.906141 11.446177 2.725264 40 H 7.583440 5.777031 5.185580 15.052854 4.715123 41 H 7.523147 5.201533 5.603342 13.908863 4.717988 42 H 6.402619 3.226334 2.155260 13.077130 3.916667 43 H 3.358764 7.324487 8.677502 7.724792 5.770805 44 H 7.266245 2.101917 2.151048 12.364504 4.910836 45 H 4.092569 8.464794 10.136990 5.635981 7.100522 46 H 2.470132 5.936703 8.096449 5.651318 4.807471 47 H 5.842891 9.924006 11.780570 3.489070 8.902934 48 H 4.861855 7.898168 10.099523 3.487736 7.226048 11 12 13 14 15 11 C 0.000000 12 C 2.543222 0.000000 13 C 2.521303 2.530106 0.000000 14 C 1.530760 3.902341 3.059505 0.000000 15 C 1.507560 2.889865 3.861831 2.489956 0.000000 16 C 3.167078 3.065027 1.393661 3.839884 4.494289 17 C 3.548900 3.660668 1.395495 3.583535 4.888896 18 C 3.671031 4.426103 5.880676 4.269956 2.216375 19 C 4.441248 4.372684 2.449622 4.853297 5.829669 20 C 4.723406 4.816125 2.436818 4.643006 6.145142 21 C 4.797934 2.527897 3.431158 6.002834 5.394405 22 C 3.914093 4.506874 6.162552 4.777027 2.434704 23 C 5.056938 5.074034 2.788912 5.161378 6.512913 24 C 4.940220 5.574022 7.020017 5.312567 3.585404 25 C 5.598246 3.473944 4.010390 6.516025 6.180356 26 C 6.159377 6.719188 8.317393 6.569552 4.720265 27 C 5.225672 5.826613 7.025390 5.365099 4.128029 28 C 7.354588 7.858997 9.422863 7.643889 5.971500 29 C 6.589077 7.108434 8.299676 6.632189 5.513669 30 C 7.537818 8.027582 9.414140 7.669814 6.301561 31 C 8.921738 9.365622 10.722741 8.981828 7.721682 32 H 1.094982 2.806164 2.643854 2.158786 2.117141 33 H 2.859317 1.092719 3.455256 4.190210 2.642775 34 H 2.721740 1.089870 2.897499 4.203613 3.034264 35 H 2.160695 4.172809 3.509373 1.090494 2.738307 36 H 2.170084 4.239826 2.690714 1.092343 3.443630 37 H 2.162210 4.697342 4.009981 1.092015 2.722314 38 H 3.227617 2.450268 2.685511 3.766785 3.750371 39 H 3.735676 3.917081 2.133652 3.578369 4.908649 40 H 5.159242 5.044455 3.426079 5.644723 6.480129 41 H 5.604442 5.735422 3.423563 5.339639 6.999263 42 H 4.942120 2.860751 3.752252 6.229738 5.529388 43 H 4.948824 5.364568 7.159271 5.825708 3.494257 44 H 6.457682 4.457044 4.797593 7.243217 7.037835 45 H 6.334160 6.888905 8.583809 6.863595 4.839091 46 H 4.581570 5.217891 6.174411 4.623652 3.728505 47 H 8.291673 8.766818 10.410591 8.612615 6.866393 48 H 7.060886 7.545765 8.551024 6.972826 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634796 6.767554 0.000000 19 C 1.383907 2.789598 7.992111 0.000000 20 C 2.756228 1.392130 8.107004 2.428115 0.000000 21 C 3.402582 4.184808 6.871130 4.129525 4.804572 22 C 6.652782 7.247259 1.368387 8.008449 8.521728 23 C 2.362364 2.386022 8.617323 1.386672 1.385383 24 C 7.911424 7.745868 1.475047 9.258604 9.117020 25 C 4.534755 4.152831 7.385271 5.131171 4.785185 26 C 9.126284 9.106653 2.508024 10.487720 10.473738 27 C 8.100035 7.516483 2.484482 9.396021 8.888712 28 C 10.322368 10.101140 3.778898 11.675182 11.479548 29 C 9.423572 8.688054 3.763899 10.701183 10.047550 30 C 10.454816 9.913662 4.266649 11.771459 11.286272 31 C 11.808827 11.139373 5.704549 13.110003 12.500583 32 H 2.766076 3.847379 4.314957 3.986241 4.812371 33 H 4.123166 4.470962 3.661065 5.449162 5.722542 34 H 2.941935 4.209905 4.682448 4.229704 5.209667 35 H 4.550399 3.773928 4.072065 5.566362 4.932679 36 H 3.379773 2.959423 5.335490 4.154825 3.803477 37 H 4.573599 4.590063 4.289773 5.531337 5.540839 38 H 3.962464 2.850671 4.918409 5.012237 4.164731 39 H 3.355144 1.083636 6.547187 3.873198 2.148269 40 H 2.153577 3.872235 8.656971 1.082684 3.413447 41 H 3.839270 2.167378 8.869547 3.400619 1.083205 42 H 3.336109 4.693403 7.096469 3.997969 5.204622 43 H 7.568412 8.282364 2.213758 8.915598 9.545279 44 H 5.408993 4.672081 8.125686 5.877845 5.187680 45 H 9.249620 9.498253 2.735427 10.614470 10.840273 46 H 7.331532 6.551538 2.673655 8.582551 7.912726 47 H 11.258292 11.134481 4.655109 12.620070 12.511594 48 H 9.762806 8.771987 4.633949 10.984693 10.096510 21 22 23 24 25 21 C 0.000000 22 C 6.838838 0.000000 23 C 4.756346 8.826570 0.000000 24 C 7.936046 2.536607 9.768553 0.000000 25 C 2.091640 7.702875 5.217580 8.164040 0.000000 26 C 9.019719 3.022338 11.072352 1.401398 9.329307 27 C 8.102309 3.766835 9.714419 1.400883 7.982315 28 C 10.096331 4.404155 12.175171 2.421992 10.203809 29 C 9.283317 4.948128 10.949258 2.422092 8.984016 30 C 10.214486 5.202876 12.118754 2.791739 10.046063 31 C 11.476968 6.616595 13.395758 4.229655 11.165203 32 H 4.769630 4.230356 4.839238 5.697245 5.924815 33 H 3.245569 3.817830 6.101947 4.694241 3.888757 34 H 2.642641 4.446265 5.187792 5.973874 4.134748 35 H 6.321448 4.870495 5.692936 4.864226 6.511033 36 H 5.984220 5.798385 4.301763 6.375696 6.461943 37 H 6.875012 4.677477 5.930368 5.330621 7.535829 38 H 3.770709 5.622541 5.056362 5.623921 3.250701 39 H 4.679866 7.217270 3.372181 7.354262 4.237025 40 H 4.581930 8.525255 2.163095 9.987358 5.830095 41 H 5.641152 9.388977 2.141594 9.781040 5.299086 42 H 1.081186 6.863295 4.882182 8.275423 3.152559 43 H 7.558711 1.079931 9.797271 2.941662 8.489009 44 H 3.136003 8.552038 5.751034 8.775893 1.080514 45 H 9.163921 2.726649 11.317432 2.162044 9.695390 46 H 7.457181 4.031384 8.803719 2.146765 7.220830 47 H 10.970600 5.067832 13.169759 3.406303 11.140402 48 H 9.612720 5.890394 11.101014 3.406752 9.088521 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805412 6.152851 8.075668 7.531876 8.391882 33 H 5.794019 4.974143 6.893781 6.218553 7.075184 34 H 7.004533 6.441884 8.237102 7.763237 8.570279 35 H 6.184694 4.663319 7.125233 5.846730 6.979234 36 H 7.651405 6.350088 8.709218 7.585728 8.679452 37 H 6.461319 5.534537 7.554996 6.775315 7.690618 38 H 6.962702 5.268653 7.825769 6.358773 7.562035 39 H 8.745052 6.945755 9.631610 8.025397 9.311088 40 H 11.158267 10.231472 12.394092 11.563471 12.578637 41 H 11.162315 9.422272 12.094397 10.502044 11.793504 42 H 9.289351 8.602967 10.445543 9.838638 10.693957 43 H 2.915832 4.304335 4.246507 5.302463 5.276733 44 H 9.947889 8.450185 10.721593 9.342970 10.443936 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801105 0.000000 33 H 8.400890 3.328645 0.000000 34 H 9.949017 2.561713 1.782501 0.000000 35 H 8.227809 3.061641 4.270767 4.700130 0.000000 36 H 9.964070 2.502120 4.748393 4.521410 1.777446 37 H 9.003212 2.487973 4.909425 4.831388 1.774742 38 H 8.742608 4.038741 2.568717 3.507327 3.451263 39 H 10.468080 4.301969 4.513868 4.670632 3.444748 40 H 13.943674 4.520847 6.127502 4.696103 6.452347 41 H 12.943678 5.786658 6.577087 6.217049 5.483976 42 H 12.003116 4.678360 3.636213 2.534515 6.707291 43 H 6.618762 5.166377 4.632642 5.208102 5.933097 44 H 11.474995 6.864970 4.778415 5.186551 7.124930 45 H 4.587305 6.825600 5.997918 7.008212 6.640112 46 H 4.600529 5.593200 4.471017 5.942248 3.822944 47 H 2.674482 8.950904 7.788186 9.076972 8.139949 48 H 2.673190 8.068382 6.704479 8.303231 6.075057 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964553 4.801585 0.000000 39 H 3.097240 4.633700 2.389003 0.000000 40 H 4.973670 6.199873 5.988081 4.955817 0.000000 41 H 4.461158 6.230702 4.723861 2.501634 4.297755 42 H 6.204738 6.991335 4.582079 5.345819 4.213155 43 H 6.842570 5.654551 6.600897 8.272228 9.366300 44 H 7.148843 8.296942 3.767686 4.597755 6.605445 45 H 7.951033 6.661099 7.482462 9.248818 11.197209 46 H 5.534196 4.945331 4.347702 5.923993 9.469621 47 H 9.689424 8.460495 8.859897 10.691163 13.301861 48 H 7.841315 7.199038 6.451535 8.004072 11.903521 41 42 43 44 45 41 H 0.000000 42 H 6.127387 0.000000 43 H 10.431395 7.514668 0.000000 44 H 5.501790 4.169017 9.341484 0.000000 45 H 11.600500 9.311838 2.266640 10.393279 0.000000 46 H 8.400464 8.025149 4.774357 7.657064 4.295509 47 H 13.147499 11.273030 4.702308 11.668697 2.461120 48 H 10.446393 10.258492 6.322363 9.333017 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894094 0.0617286 0.0598151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5902301198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3344 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000803 -0.000003206 -0.000002022 2 9 0.000000510 -0.000002379 -0.000000117 3 9 -0.000000348 0.000001305 0.000000730 4 8 -0.000000382 0.000001408 0.000000690 5 7 -0.000000026 -0.000001104 0.000003037 6 7 0.000000145 -0.000000166 -0.000001605 7 7 -0.000000437 0.000000006 0.000003938 8 7 -0.000000052 -0.000001110 0.000005432 9 7 -0.000000433 0.000002849 -0.000001234 10 6 -0.000000003 -0.000000009 0.000000340 11 6 0.000000170 -0.000000419 -0.000001528 12 6 0.000000185 -0.000001374 0.000001484 13 6 -0.000000156 0.000000341 0.000000371 14 6 -0.000000057 0.000001013 -0.000002750 15 6 0.000000277 -0.000001091 -0.000001646 16 6 0.000000221 -0.000000863 0.000000181 17 6 -0.000000424 0.000001885 0.000000755 18 6 0.000000357 -0.000001114 -0.000001708 19 6 0.000000102 -0.000000564 0.000000312 20 6 -0.000000511 0.000002249 0.000000814 21 6 0.000000366 -0.000002068 0.000004049 22 6 0.000000736 -0.000002787 -0.000001936 23 6 -0.000000249 0.000000972 0.000000599 24 6 0.000000112 -0.000000326 -0.000001664 25 6 -0.000000278 0.000000113 0.000005252 26 6 0.000000423 -0.000001151 -0.000002034 27 6 -0.000000199 0.000001315 -0.000001153 28 6 0.000000243 -0.000000246 -0.000002128 29 6 -0.000000217 0.000002108 -0.000000894 30 6 -0.000000025 0.000001341 -0.000001483 31 6 -0.000000748 0.000001926 -0.000001146 32 1 0.000000442 -0.000001433 -0.000001929 33 1 0.000000201 -0.000001432 0.000001606 34 1 0.000000496 -0.000002576 0.000001017 35 1 -0.000000275 0.000002003 -0.000002398 36 1 -0.000000135 0.000001480 -0.000002666 37 1 0.000000109 0.000000660 -0.000004018 38 1 -0.000000423 0.000001545 0.000001871 39 1 -0.000000669 0.000002862 0.000000864 40 1 0.000000327 -0.000001572 0.000000150 41 1 -0.000000815 0.000003465 0.000001051 42 1 0.000000463 -0.000003097 0.000003509 43 1 0.000000932 -0.000003732 -0.000002104 44 1 -0.000000626 0.000001037 0.000006232 45 1 0.000000653 -0.000002392 -0.000002486 46 1 -0.000000387 0.000001940 -0.000000793 47 1 0.000000313 -0.000000982 -0.000002276 48 1 -0.000000713 0.000003371 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000093 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 3.05D-11 DEPred=-3.42D-12 R=-8.91D+00 Trust test=-8.91D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.10879655D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92834 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90085 0.00000 0.00000 -0.00001 -0.00001 -2.90086 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82199 D7 1.30000 -0.00000 0.00000 -0.00001 -0.00001 1.30000 D8 3.02897 0.00000 0.00000 0.00002 0.00002 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01979 0.00000 0.00000 0.00002 0.00002 -1.01976 D11 1.05768 0.00000 0.00000 0.00002 0.00002 1.05770 D12 3.12694 0.00000 0.00000 0.00002 0.00002 3.12697 D13 1.96666 0.00000 0.00000 0.00005 0.00005 1.96671 D14 -2.23906 0.00000 0.00000 0.00005 0.00005 -2.23901 D15 -0.16980 0.00000 0.00000 0.00005 0.00005 -0.16974 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 -0.00000 0.00000 -0.00003 -0.00003 -3.01911 D19 0.12977 -0.00000 0.00000 -0.00003 -0.00003 0.12974 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00731 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92973 0.00000 0.00000 0.00002 0.00002 -0.92971 D31 1.22381 0.00000 0.00000 0.00002 0.00002 1.22383 D32 -3.00990 0.00000 0.00000 0.00002 0.00002 -3.00988 D33 -2.99583 0.00000 0.00000 0.00002 0.00002 -2.99580 D34 -0.84229 0.00000 0.00000 0.00002 0.00002 -0.84226 D35 1.20719 0.00000 0.00000 0.00002 0.00002 1.20721 D36 1.16421 0.00000 0.00000 0.00002 0.00002 1.16423 D37 -2.96544 0.00000 0.00000 0.00002 0.00002 -2.96541 D38 -0.91596 0.00000 0.00000 0.00002 0.00002 -0.91594 D39 1.29037 0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04300 0.00000 0.00000 0.00001 0.00001 -3.04299 D49 0.09973 0.00000 0.00000 0.00001 0.00001 0.09974 D50 1.18181 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95865 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93701 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20571 0.00000 0.00000 0.00001 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00001 0.00001 1.10590 D55 -0.99529 -0.00000 0.00000 0.00001 0.00001 -0.99528 D56 -3.08751 -0.00000 0.00000 0.00001 0.00001 -3.08750 D57 -1.06344 0.00000 0.00000 0.00001 0.00001 -1.06343 D58 3.11856 0.00000 0.00000 0.00001 0.00001 3.11857 D59 1.02634 0.00000 0.00000 0.00001 0.00001 1.02635 D60 -3.12914 0.00000 0.00000 0.00001 0.00001 -3.12913 D61 1.05286 0.00000 0.00000 0.00001 0.00001 1.05287 D62 -1.03936 0.00000 0.00000 0.00001 0.00001 -1.03935 D63 1.86187 0.00000 0.00000 0.00002 0.00002 1.86189 D64 -1.28328 0.00000 0.00000 0.00002 0.00002 -1.28326 D65 -2.25647 0.00000 0.00000 0.00002 0.00002 -2.25645 D66 0.88157 0.00000 0.00000 0.00002 0.00002 0.88159 D67 -0.17302 0.00000 0.00000 0.00002 0.00002 -0.17300 D68 2.96501 0.00000 0.00000 0.00002 0.00002 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D70 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00001 -0.00001 3.13892 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18416 -0.00000 0.00000 -0.00000 -0.00000 0.18416 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19219 D92 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13353 0.00000 0.00000 0.00001 0.00001 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000051 0.000004 NO Predicted change in Energy=-5.925681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758478 -1.549781 2.613154 2 9 0 -3.555807 -0.925773 1.739886 3 9 0 -6.938359 -0.987057 -1.492548 4 8 0 -0.783354 0.307706 -1.220973 5 7 0 -2.204882 2.004739 0.785053 6 7 0 1.569472 -1.036511 0.238547 7 7 0 -1.995502 2.742853 -0.324607 8 7 0 -3.831043 3.466085 0.764897 9 7 0 8.697598 0.778812 -1.731832 10 6 0 -1.506805 -0.179107 -0.116116 11 6 0 -0.867425 -1.537322 0.291543 12 6 0 -1.388669 0.834265 1.047750 13 6 0 -2.976218 -0.397400 -0.489824 14 6 0 -0.783725 -2.490950 -0.902951 15 6 0 0.499031 -1.348839 0.899826 16 6 0 -3.934697 -0.765125 0.452718 17 6 0 -3.419996 -0.236718 -1.803083 18 6 0 2.669531 -0.932286 1.066360 19 6 0 -5.270008 -0.969410 0.152031 20 6 0 -4.751636 -0.432636 -2.158576 21 6 0 -3.307925 2.438375 1.413199 22 6 0 2.416820 -1.173175 2.389460 23 6 0 -5.651482 -0.795723 -1.169774 24 6 0 3.974361 -0.574140 0.479068 25 6 0 -2.994486 3.608088 -0.292230 26 6 0 5.158468 -0.666097 1.222943 27 6 0 4.034977 -0.132620 -0.849035 28 6 0 6.375828 -0.316979 0.660368 29 6 0 5.247861 0.217507 -1.423043 30 6 0 6.421630 0.126973 -0.666849 31 6 0 7.682346 0.488019 -1.256631 32 1 0 -1.519063 -1.968858 1.058440 33 1 0 -0.344497 1.144782 1.133295 34 1 0 -1.720155 0.407363 1.994159 35 1 0 -0.125939 -2.073305 -1.665884 36 1 0 -1.773974 -2.651240 -1.335301 37 1 0 -0.383419 -3.454991 -0.582207 38 1 0 -1.027225 1.242320 -1.341115 39 1 0 -2.694801 0.040872 -2.558928 40 1 0 -5.980317 -1.250617 0.919226 41 1 0 -5.092962 -0.308920 -3.179127 42 1 0 -3.676119 1.985242 2.323182 43 1 0 3.096200 -1.142918 3.228375 44 1 0 -3.115912 4.364880 -1.053828 45 1 0 5.135626 -1.024029 2.246410 46 1 0 3.118266 -0.065540 -1.422780 47 1 0 7.289899 -0.391349 1.238475 48 1 0 5.291612 0.561351 -2.450345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445789 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530787 4.239653 6.295574 0.000000 5 N 4.975748 3.365205 6.045173 2.987441 0.000000 6 N 2.561234 5.341795 8.682299 3.077809 4.877870 7 N 5.885707 4.489488 6.301440 2.864038 1.349073 8 N 7.045471 4.507191 5.880641 4.817411 2.186399 9 N 9.345099 12.849294 15.737175 9.506385 11.256183 10 C 3.802521 2.863681 5.661195 1.407507 2.463453 11 C 2.834359 3.114336 6.351536 2.387237 3.818186 12 C 3.569931 2.876329 6.369410 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416694 2.826755 14 C 3.953123 4.137488 6.363084 2.816667 5.008020 15 C 1.744472 4.162499 7.821068 2.981013 4.309386 16 C 5.225807 1.351358 3.585428 3.726013 3.282508 17 C 6.219881 3.611907 3.610861 2.754475 3.633054 18 C 2.534955 6.261670 9.942965 4.323411 5.697820 19 C 6.537323 2.337022 2.342722 4.862739 4.317555 20 C 7.374197 4.107457 2.352177 4.144209 4.592571 21 C 5.820731 3.389050 5.775552 4.225171 1.341384 22 C 1.715218 6.012939 10.130351 5.046717 5.833815 23 C 7.481092 3.588159 1.340464 4.991879 4.852112 24 C 3.980968 7.643085 11.097082 5.128708 6.702782 25 C 7.009251 5.000047 6.173350 4.079729 2.086801 26 C 4.698245 8.733456 12.402022 6.498174 7.845001 27 C 4.972982 8.059256 11.025347 4.852683 6.795174 28 C 6.073533 10.008665 13.503763 7.428564 8.890135 29 C 6.290369 9.424212 12.245805 6.035272 7.975792 30 C 6.755829 10.317456 13.431759 7.228521 8.947108 31 C 8.189494 11.716399 14.696820 8.467694 10.209122 32 H 2.789256 2.387619 6.069617 3.304502 4.041604 33 H 3.266069 3.868807 7.410722 2.536902 2.078901 34 H 3.218259 2.282876 6.428933 3.350314 2.061190 35 H 4.400732 4.967907 6.900655 2.509851 5.192258 36 H 4.818384 3.950815 5.428176 3.122461 5.134172 37 H 3.891540 4.674730 7.063049 3.837428 5.915723 38 H 5.159535 4.537281 6.319379 0.973350 2.547302 39 H 6.419170 4.489492 4.494618 2.348394 3.908837 40 H 6.954872 2.580166 2.608440 5.832431 4.986909 41 H 8.326440 5.190380 2.590350 4.773607 5.422984 42 H 5.678567 2.971316 5.834086 4.872705 2.128558 43 H 2.451322 6.819967 11.090707 6.078811 6.631669 44 H 7.964978 5.999113 6.591420 4.682887 3.127575 45 H 4.423838 8.706734 12.639710 6.987888 8.074159 46 H 4.905134 7.435436 10.098998 3.924624 6.123437 47 H 6.774302 10.870435 14.500230 8.468469 9.802943 48 H 7.116545 9.901838 12.364753 6.203297 8.291477 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050956 2.253730 0.000000 9 N 7.614983 10.962669 13.054575 0.000000 10 C 3.213161 2.969872 4.411994 10.375836 0.000000 11 C 2.488391 4.469015 5.834482 10.047297 1.555552 12 C 3.592382 2.427822 3.601621 10.462406 1.547728 13 C 4.647826 3.293977 4.151092 11.798476 1.531825 14 C 2.992649 5.403293 6.895951 10.063492 2.546875 15 C 1.296412 4.946097 6.476978 8.869556 2.534519 16 C 5.515016 4.082968 4.243977 12.912431 2.561573 17 C 5.450019 3.618413 4.524846 12.160282 2.551367 18 C 1.380676 6.099506 7.854554 6.862603 4.405373 19 C 6.840356 4.972974 4.703174 14.202085 3.854631 20 C 6.787288 4.587314 4.959256 13.510426 3.842506 21 C 6.102757 2.198894 1.322927 12.521100 3.526195 22 C 2.315837 6.493845 7.949701 7.761666 4.760348 23 C 7.360946 5.157714 5.021948 14.446147 4.320736 24 C 2.460717 6.876598 8.793717 5.387719 5.527520 25 C 6.533279 1.321987 1.355548 12.115365 4.072721 26 C 3.739938 8.074351 9.904345 4.831552 6.815871 27 C 2.842282 6.701496 8.799417 4.832191 5.590230 28 C 4.878188 8.967269 10.885896 3.509130 7.921984 29 C 4.226580 7.749209 9.887711 3.508718 6.891361 30 C 5.071181 8.820889 10.877356 2.595980 7.953431 31 C 6.475104 9.980665 12.062901 1.158064 9.283658 32 H 3.328745 4.933562 5.913546 10.941456 2.140781 33 H 3.036757 2.721236 4.204779 9.492226 2.159785 34 H 3.998574 3.302575 3.914423 11.070255 2.200619 35 H 2.752493 5.337571 7.093753 9.273280 2.810081 36 H 4.032739 5.492432 6.787049 11.026165 2.769338 37 H 3.215038 6.409246 7.848700 10.085216 3.494374 38 H 3.798847 2.054859 4.152326 9.743700 1.936768 39 H 5.212547 3.575180 4.906216 11.446196 2.725263 40 H 7.583435 5.776995 5.185602 15.052836 4.715123 41 H 7.523159 5.201525 5.603431 13.908895 4.717988 42 H 6.402571 3.226335 2.155260 13.076982 3.916696 43 H 3.358764 7.324502 8.677461 7.724788 5.770806 44 H 7.266229 2.101917 2.151048 12.364408 4.910840 45 H 4.092569 8.464780 10.136920 5.635981 7.100514 46 H 2.470132 5.936638 8.096370 5.651317 4.807447 47 H 5.842891 9.923967 11.780468 3.489070 8.902918 48 H 4.861854 7.898084 10.099411 3.487734 7.226020 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530761 3.902339 3.059518 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167084 3.065024 1.393661 3.839913 4.494282 17 C 3.548893 3.660675 1.395495 3.583535 4.888896 18 C 3.671031 4.426064 5.880672 4.269964 2.216376 19 C 4.441252 4.372682 2.449622 4.853329 5.829663 20 C 4.723400 4.816130 2.436818 4.643013 6.145141 21 C 4.797949 2.527897 3.431202 6.002864 5.394391 22 C 3.914093 4.506856 6.162546 4.777027 2.434704 23 C 5.056938 5.074036 2.788912 5.161400 6.512910 24 C 4.940221 5.573966 7.020010 5.312582 3.585403 25 C 5.598252 3.473944 4.010400 6.516035 6.180355 26 C 6.159378 6.719136 8.317385 6.569565 4.720265 27 C 5.225673 5.826543 7.025383 5.365121 4.128029 28 C 7.354589 7.858934 9.422854 7.643907 5.971501 29 C 6.589078 7.108357 8.299667 6.632214 5.513669 30 C 7.537820 8.027509 9.414131 7.669838 6.301561 31 C 8.921739 9.365542 10.722730 8.981854 7.721681 32 H 1.094982 2.806174 2.643843 2.158786 2.117140 33 H 2.859316 1.092719 3.455257 4.190200 2.642763 34 H 2.721737 1.089870 2.897500 4.203614 3.034238 35 H 2.160695 4.172800 3.509397 1.090494 2.738304 36 H 2.170084 4.239827 2.690728 1.092343 3.443631 37 H 2.162210 4.697340 4.009988 1.092015 2.722318 38 H 3.227618 2.450271 2.685507 3.766774 3.750384 39 H 3.735664 3.917089 2.133652 3.578351 4.908650 40 H 5.159249 5.044450 3.426078 5.644761 6.480122 41 H 5.604435 5.735429 3.423563 5.339640 6.999263 42 H 4.942143 2.860752 3.752312 6.229781 5.529368 43 H 4.948824 5.364553 7.159264 5.825707 3.494257 44 H 6.457686 4.457044 4.797596 7.243223 7.037838 45 H 6.334161 6.888865 8.583802 6.863603 4.839091 46 H 4.581570 5.217819 6.174405 4.623675 3.728505 47 H 8.291675 8.766758 10.410582 8.612632 6.866393 48 H 7.060886 7.545681 8.551015 6.972854 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767559 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402614 4.184872 6.871072 4.129566 4.804642 22 C 6.652763 7.247261 1.368387 8.008429 8.521725 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911408 7.745875 1.475047 9.258593 9.117029 25 C 4.534748 4.152863 7.385246 5.131166 4.785214 26 C 9.126265 9.106659 2.508024 10.487706 10.473746 27 C 8.100021 7.516493 2.484481 9.396015 8.888728 28 C 10.322349 10.101148 3.778898 11.675169 11.479559 29 C 9.423556 8.688066 3.763899 10.701177 10.047568 30 C 10.454798 9.913673 4.266649 11.771450 11.286288 31 C 11.808807 11.139382 5.704548 13.109992 12.500600 32 H 2.766074 3.847359 4.314958 3.986234 4.812349 33 H 4.123163 4.470968 3.661019 5.449160 5.722547 34 H 2.941932 4.209910 4.682395 4.229704 5.209672 35 H 4.550434 3.773948 4.072068 5.566403 4.932708 36 H 3.379817 2.959412 5.335496 4.154872 3.803479 37 H 4.573622 4.590056 4.289792 5.531362 5.540838 38 H 3.962457 2.850670 4.918420 5.012229 4.164728 39 H 3.355143 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656954 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336169 4.693481 7.096397 3.998043 5.204712 43 H 7.568389 8.282365 2.213757 8.915572 9.545275 44 H 5.408979 4.672105 8.125670 5.877830 5.187700 45 H 9.249601 9.498258 2.735426 10.614453 10.840276 46 H 7.331521 6.551549 2.673655 8.582549 7.912744 47 H 11.258272 11.134488 4.655108 12.620054 12.511603 48 H 9.762791 8.771999 4.633948 10.984690 10.096532 21 22 23 24 25 21 C 0.000000 22 C 6.838793 0.000000 23 C 4.756406 8.826558 0.000000 24 C 7.935965 2.536607 9.768554 0.000000 25 C 2.091641 7.702868 5.217592 8.163992 0.000000 26 C 9.019632 3.022337 11.072350 1.401398 9.329259 27 C 8.102218 3.766834 9.714426 1.400883 7.982248 28 C 10.096227 4.404154 12.175172 2.421992 10.203743 29 C 9.283210 4.948127 10.949267 2.422092 8.983933 30 C 10.214373 5.202875 12.118760 2.791740 10.045982 31 C 11.476843 6.616593 13.395764 4.229655 11.165108 32 H 4.769652 4.230354 4.839223 5.697246 5.924821 33 H 3.245556 3.817820 6.101949 4.694171 3.888758 34 H 2.642638 4.446227 5.187795 5.973807 4.134746 35 H 6.321475 4.870490 5.692975 4.864235 6.511045 36 H 5.984266 5.798386 4.301791 6.375707 6.461953 37 H 6.875037 4.677481 5.930382 5.330652 7.535837 38 H 3.770727 5.622567 5.056355 5.623919 3.250713 39 H 4.679929 7.217280 3.372181 7.354277 4.237071 40 H 4.581959 8.525228 2.163095 9.987341 5.830079 41 H 5.641228 9.388979 2.141594 9.781058 5.299126 42 H 1.081186 6.863228 4.882271 8.275327 3.152559 43 H 7.558659 1.079931 9.797255 2.941660 8.489003 44 H 3.136003 8.552042 5.751034 8.775857 1.080514 45 H 9.163843 2.726648 11.317426 2.162043 9.695355 46 H 7.457097 4.031384 8.803730 2.146765 7.220763 47 H 10.970494 5.067831 13.169758 3.406303 11.140338 48 H 9.612607 5.890392 11.101028 3.406751 9.088426 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428700 0.000000 30 C 2.407457 2.407633 1.400248 1.399200 0.000000 31 C 3.721589 3.722180 2.455584 2.455115 1.437915 32 H 6.805414 6.152852 8.075671 7.531879 8.391885 33 H 5.793958 4.974051 6.893706 6.218454 7.075092 34 H 7.004467 6.441808 8.237027 7.763154 8.570196 35 H 6.184701 4.663338 7.125244 5.846752 6.979252 36 H 7.651416 6.350104 8.709233 7.585748 8.679472 37 H 6.461348 5.534579 7.555034 6.775364 7.690665 38 H 6.962704 5.268633 7.825762 6.358747 7.562016 39 H 8.745067 6.945772 9.631627 8.025416 9.311106 40 H 11.158246 10.231461 12.394072 11.563459 12.578620 41 H 11.162331 9.422297 12.094418 10.502075 11.793532 42 H 9.289244 8.602866 10.445421 9.838521 10.693829 43 H 2.915830 4.304333 4.246504 5.302460 5.276730 44 H 9.947853 8.450128 10.721539 9.342896 10.443865 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409329 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400791 3.328658 0.000000 34 H 9.948928 2.561725 1.782501 0.000000 35 H 8.227830 3.061641 4.270745 4.700123 0.000000 36 H 9.964092 2.502124 4.748385 4.521421 1.777446 37 H 9.003262 2.487971 4.909417 4.831387 1.774742 38 H 8.742582 4.038741 2.568723 3.507328 3.451255 39 H 10.468099 4.301945 4.513874 4.670637 3.444753 40 H 13.943657 4.520846 6.127498 4.696100 6.452391 41 H 12.943709 5.786634 6.577094 6.217055 5.484002 42 H 12.002977 4.678394 3.636194 2.534512 6.707326 43 H 6.618759 5.166376 4.632637 5.208065 5.933092 44 H 11.474909 6.864972 4.778418 5.186550 7.124941 45 H 4.587304 6.825602 5.997875 7.008156 6.640112 46 H 4.600528 5.593200 4.470920 5.942174 3.822968 47 H 2.674482 8.950908 7.788117 9.076898 8.139959 48 H 2.673189 8.068384 6.704371 8.303144 6.075084 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964528 4.801579 0.000000 39 H 3.097201 4.633678 2.389008 0.000000 40 H 4.973727 6.199906 5.988071 4.955817 0.000000 41 H 4.461148 6.230694 4.723860 2.501635 4.297755 42 H 6.204806 6.991372 4.582100 5.345892 4.213218 43 H 6.842570 5.654552 6.600927 8.272238 9.366265 44 H 7.148844 8.296947 3.767695 4.597794 6.605420 45 H 7.951040 6.661119 7.482473 9.248831 11.197185 46 H 5.534213 4.945376 4.347674 5.924011 9.469616 47 H 9.689439 8.460531 8.859893 10.691179 13.301838 48 H 7.841338 7.199092 6.451497 8.004091 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127482 0.000000 43 H 10.431396 7.514590 0.000000 44 H 5.501821 4.169017 9.341490 0.000000 45 H 11.600510 9.311737 2.266638 10.393256 0.000000 46 H 8.400491 8.025061 4.774356 7.657005 4.295508 47 H 13.147519 11.272902 4.702305 11.668644 2.461120 48 H 10.446428 10.258373 6.322360 9.332928 4.959563 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484414 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909970000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000002 0.000003 0.000004 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3068 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000001064 -0.000003152 -0.000001887 2 9 0.000000658 -0.000002433 0.000000009 3 9 -0.000000252 0.000001256 0.000000719 4 8 -0.000000362 0.000001387 0.000000702 5 7 0.000000426 -0.000001277 0.000003730 6 7 -0.000000346 -0.000000218 -0.000001730 7 7 -0.000000331 0.000000492 0.000004179 8 7 0.000000016 -0.000001283 0.000005515 9 7 -0.000000790 0.000002583 -0.000001076 10 6 -0.000000195 0.000000115 0.000000085 11 6 0.000000371 -0.000000623 -0.000001641 12 6 0.000000068 -0.000001667 0.000001476 13 6 0.000000225 0.000000338 0.000000503 14 6 -0.000000006 0.000001172 -0.000002652 15 6 0.000000671 -0.000001047 -0.000001788 16 6 -0.000000008 -0.000000865 -0.000000034 17 6 -0.000000436 0.000001915 0.000000695 18 6 0.000000202 -0.000001255 -0.000001768 19 6 0.000000153 -0.000000641 0.000000373 20 6 -0.000000506 0.000002259 0.000000813 21 6 -0.000000221 -0.000001771 0.000003441 22 6 0.000000450 -0.000002709 -0.000001736 23 6 -0.000000336 0.000001000 0.000000657 24 6 0.000000434 -0.000000269 -0.000001569 25 6 -0.000000605 0.000000123 0.000005024 26 6 0.000000475 -0.000001091 -0.000001974 27 6 -0.000000179 0.000001359 -0.000001236 28 6 0.000000091 -0.000000534 -0.000001734 29 6 -0.000000651 0.000002209 -0.000001277 30 6 -0.000000549 0.000001139 -0.000001195 31 6 0.000000460 0.000002429 -0.000001706 32 1 0.000000393 -0.000001436 -0.000001843 33 1 0.000000258 -0.000001465 0.000001506 34 1 0.000000560 -0.000002511 0.000001128 35 1 -0.000000339 0.000001943 -0.000002355 36 1 -0.000000192 0.000001479 -0.000002691 37 1 0.000000085 0.000000620 -0.000004006 38 1 -0.000000499 0.000001468 0.000001916 39 1 -0.000000724 0.000002958 0.000000816 40 1 0.000000313 -0.000001604 0.000000082 41 1 -0.000000797 0.000003480 0.000001032 42 1 0.000000637 -0.000003112 0.000003407 43 1 0.000000903 -0.000003779 -0.000002033 44 1 -0.000000603 0.000001048 0.000006291 45 1 0.000000676 -0.000002357 -0.000002502 46 1 -0.000000387 0.000001958 -0.000000798 47 1 0.000000376 -0.000000982 -0.000002254 48 1 -0.000000653 0.000003349 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006291 RMS 0.000001729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000630 RMS 0.000000102 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -1.14D-11 DEPred=-5.93D-11 R= 1.92D-01 Trust test= 1.92D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.15905362D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981795D-03 Quartic linear search produced a step of -0.47669. Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 -0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11378 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 -0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90086 -0.00000 0.00000 0.00000 0.00000 -2.90086 D6 -0.82199 -0.00000 0.00000 -0.00000 0.00000 -0.82199 D7 1.30000 0.00000 0.00000 0.00000 0.00000 1.30000 D8 3.02899 -0.00000 -0.00001 -0.00001 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 -0.00001 -0.00000 -0.00001 -1.01977 D11 1.05770 -0.00000 -0.00001 -0.00000 -0.00001 1.05769 D12 3.12697 -0.00000 -0.00001 -0.00000 -0.00001 3.12695 D13 1.96671 -0.00000 -0.00003 -0.00001 -0.00003 1.96668 D14 -2.23901 -0.00000 -0.00003 -0.00001 -0.00004 -2.23904 D15 -0.16974 -0.00000 -0.00003 -0.00001 -0.00004 -0.16978 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 0.00000 0.00001 0.00001 0.00002 -3.01909 D19 0.12974 0.00000 0.00001 0.00001 0.00002 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00731 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00001 0.00000 -0.00001 -0.92972 D31 1.22383 -0.00000 -0.00001 0.00000 -0.00001 1.22382 D32 -3.00988 0.00000 -0.00001 0.00000 -0.00001 -3.00989 D33 -2.99580 -0.00000 -0.00001 0.00000 -0.00001 -2.99581 D34 -0.84226 -0.00000 -0.00001 0.00000 -0.00001 -0.84227 D35 1.20721 -0.00000 -0.00001 0.00000 -0.00001 1.20720 D36 1.16423 -0.00000 -0.00001 -0.00000 -0.00001 1.16422 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00001 -2.96542 D38 -0.91594 -0.00000 -0.00001 -0.00000 -0.00001 -0.91595 D39 1.29037 -0.00000 -0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 -0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 -0.00000 -0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 -0.00000 0.00000 0.00000 1.25925 D48 -3.04299 -0.00000 -0.00001 0.00000 -0.00001 -3.04299 D49 0.09974 -0.00000 -0.00001 0.00000 -0.00001 0.09973 D50 1.18183 -0.00000 -0.00001 0.00000 -0.00000 1.18182 D51 -1.95863 -0.00000 -0.00001 0.00000 -0.00001 -1.95864 D52 -0.93700 -0.00000 -0.00001 0.00000 -0.00001 -0.93700 D53 2.20573 -0.00000 -0.00001 -0.00000 -0.00001 2.20572 D54 1.10590 0.00000 -0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99529 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08751 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11856 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02634 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05286 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03936 D63 1.86189 -0.00000 -0.00001 0.00000 -0.00001 1.86188 D64 -1.28326 -0.00000 -0.00001 0.00000 -0.00001 -1.28327 D65 -2.25645 -0.00000 -0.00001 0.00000 -0.00001 -2.25645 D66 0.88159 -0.00000 -0.00001 0.00000 -0.00001 0.88158 D67 -0.17300 -0.00000 -0.00001 0.00000 -0.00001 -0.17301 D68 2.96504 -0.00000 -0.00001 0.00000 -0.00001 2.96503 D69 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18416 -0.00000 0.00000 -0.00000 -0.00000 0.18416 D91 0.19219 0.00000 -0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 -0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.335368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758485 -1.549758 2.613163 2 9 0 -3.555813 -0.925789 1.739880 3 9 0 -6.938346 -0.987064 -1.492573 4 8 0 -0.783348 0.307724 -1.220953 5 7 0 -2.204897 2.004743 0.785070 6 7 0 1.569476 -1.036505 0.238550 7 7 0 -1.995504 2.742869 -0.324580 8 7 0 -3.831088 3.466057 0.764883 9 7 0 8.697607 0.778771 -1.731855 10 6 0 -1.506804 -0.179097 -0.116103 11 6 0 -0.867421 -1.537311 0.291554 12 6 0 -1.388681 0.834271 1.047768 13 6 0 -2.976214 -0.397394 -0.489822 14 6 0 -0.783723 -2.490939 -0.902940 15 6 0 0.499036 -1.348826 0.899834 16 6 0 -3.934697 -0.765134 0.452711 17 6 0 -3.419985 -0.236701 -1.803081 18 6 0 2.669537 -0.932278 1.066361 19 6 0 -5.270004 -0.969423 0.152015 20 6 0 -4.751623 -0.432623 -2.158584 21 6 0 -3.307967 2.438351 1.413190 22 6 0 2.416828 -1.173156 2.389463 23 6 0 -5.651472 -0.795725 -1.169790 24 6 0 3.974368 -0.574140 0.479064 25 6 0 -2.994507 3.608084 -0.292222 26 6 0 5.158476 -0.666094 1.222939 27 6 0 4.034983 -0.132632 -0.849043 28 6 0 6.375836 -0.316987 0.660358 29 6 0 5.247867 0.217485 -1.423056 30 6 0 6.421638 0.126953 -0.666863 31 6 0 7.682354 0.487988 -1.256650 32 1 0 -1.519056 -1.968848 1.058453 33 1 0 -0.344510 1.144794 1.133318 34 1 0 -1.720169 0.407365 1.994174 35 1 0 -0.125943 -2.073291 -1.665877 36 1 0 -1.773974 -2.651234 -1.335284 37 1 0 -0.383411 -3.454978 -0.582198 38 1 0 -1.027220 1.242338 -1.341090 39 1 0 -2.694789 0.040900 -2.558921 40 1 0 -5.980317 -1.250641 0.919203 41 1 0 -5.092944 -0.308899 -3.179136 42 1 0 -3.676174 1.985205 2.323160 43 1 0 3.096209 -1.142896 3.228377 44 1 0 -3.115927 4.364881 -1.053816 45 1 0 5.135633 -1.024016 2.246409 46 1 0 3.118271 -0.065554 -1.422787 47 1 0 7.289907 -0.391354 1.238464 48 1 0 5.291618 0.561320 -2.450362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445799 0.000000 3 F 8.741562 4.679107 0.000000 4 O 4.530776 4.239651 6.295574 0.000000 5 N 4.975745 3.365212 6.045172 2.987441 0.000000 6 N 2.561234 5.341800 8.682296 3.077805 4.877885 7 N 5.885698 4.489499 6.301451 2.864043 1.349073 8 N 7.045475 4.507183 5.880599 4.817399 2.186399 9 N 9.345099 12.849310 15.737168 9.506389 11.256222 10 C 3.802518 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114331 6.351536 2.387237 3.818187 12 C 3.569927 2.876332 6.369409 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826755 14 C 3.953126 4.137472 6.363072 2.816673 5.008021 15 C 1.744473 4.162503 7.821070 2.981007 4.309391 16 C 5.225815 1.351358 3.585428 3.726013 3.282512 17 C 6.219883 3.611906 3.610862 2.754474 3.633048 18 C 2.534955 6.261681 9.942965 4.323404 5.697835 19 C 6.537333 2.337022 2.342722 4.862739 4.317558 20 C 7.374202 4.107456 2.352177 4.144209 4.592566 21 C 5.820737 3.389040 5.775515 4.225160 1.341384 22 C 1.715217 6.012951 10.130356 5.046706 5.833821 23 C 7.481100 3.588159 1.340464 4.991878 4.852111 24 C 3.980968 7.643097 11.097080 5.128704 6.702805 25 C 7.009247 5.000050 6.173337 4.079723 2.086802 26 C 4.698244 8.733469 12.402021 6.498169 7.845021 27 C 4.972983 8.059268 11.025341 4.852685 6.795205 28 C 6.073533 10.008679 13.503761 7.428561 8.890161 29 C 6.290370 9.424225 12.245797 6.035275 7.975826 30 C 6.755829 10.317470 13.431753 7.228521 8.947140 31 C 8.189495 11.716414 14.696813 8.467697 10.209158 32 H 2.789257 2.387612 6.069624 3.304503 4.041602 33 H 3.266060 3.868810 7.410721 2.536899 2.078901 34 H 3.218261 2.282882 6.428935 3.350314 2.061191 35 H 4.400737 4.967892 6.900634 2.509855 5.192259 36 H 4.818385 3.950791 5.428162 3.122474 5.134172 37 H 3.891545 4.674717 7.063042 3.837432 5.915724 38 H 5.159522 4.537283 6.319382 0.973350 2.547301 39 H 6.419170 4.489492 4.494617 2.348395 3.908830 40 H 6.954885 2.580167 2.608440 5.832431 4.986914 41 H 8.326445 5.190380 2.590350 4.773606 5.422977 42 H 5.678579 2.971293 5.834035 4.872691 2.128557 43 H 2.451321 6.819981 11.090714 6.078799 6.631674 44 H 7.964971 5.999118 6.591411 4.682882 3.127576 45 H 4.423837 8.706747 12.639712 6.987880 8.074174 46 H 4.905134 7.435446 10.098990 3.924629 6.123470 47 H 6.774302 10.870450 14.500228 8.468465 9.802967 48 H 7.116546 9.901851 12.364743 6.203303 8.291516 6 7 8 9 10 6 N 0.000000 7 N 5.225884 0.000000 8 N 7.050970 2.253730 0.000000 9 N 7.614984 10.962698 13.054632 0.000000 10 C 3.213165 2.969878 4.411981 10.375846 0.000000 11 C 2.488390 4.469020 5.834471 10.047298 1.555552 12 C 3.592399 2.427822 3.601621 10.462437 1.547728 13 C 4.647826 3.293987 4.151066 11.798479 1.531824 14 C 2.992645 5.403301 6.895931 10.063485 2.546875 15 C 1.296412 4.946098 6.476981 8.869556 2.534520 16 C 5.515018 4.082980 4.243955 12.912439 2.561572 17 C 5.450016 3.618418 4.524805 12.160276 2.551367 18 C 1.380677 6.099511 7.854576 6.862604 4.405375 19 C 6.840357 4.972988 4.703145 14.202089 3.854631 20 C 6.787283 4.587320 4.959208 13.510417 3.842506 21 C 6.102774 2.198893 1.322927 12.521155 3.526181 22 C 2.315838 6.493840 7.949718 7.761667 4.760347 23 C 7.360944 5.157725 5.021906 14.446143 4.320736 24 C 2.460718 6.876610 8.793749 5.387720 5.527525 25 C 6.533289 1.321987 1.355548 12.115407 4.072716 26 C 3.739939 8.074359 9.904380 4.831552 6.815875 27 C 2.842283 6.701519 8.799455 4.832192 5.590239 28 C 4.878188 8.967283 10.885938 3.509129 7.921990 29 C 4.226581 7.749235 9.887756 3.508719 6.891370 30 C 5.071181 8.820910 10.877403 2.595980 7.953439 31 C 6.475105 9.980691 12.062953 1.158064 9.283668 32 H 3.328744 4.933565 5.913533 10.941455 2.140781 33 H 3.036777 2.721230 4.204786 9.492264 2.159784 34 H 3.998592 3.302576 3.914426 11.070289 2.200621 35 H 2.752493 5.337578 7.093735 9.273277 2.810080 36 H 4.032737 5.492444 6.787022 11.026161 2.769340 37 H 3.215029 6.409253 7.848683 10.085199 3.494375 38 H 3.798845 2.054863 4.152316 9.743709 1.936768 39 H 5.212543 3.575180 4.906174 11.446186 2.725264 40 H 7.583437 5.777010 5.185579 15.052843 4.715123 41 H 7.523153 5.201529 5.603379 13.908880 4.717988 42 H 6.402591 3.226334 2.155260 13.077044 3.916678 43 H 3.358764 7.324494 8.677481 7.724790 5.770805 44 H 7.266236 2.101917 2.151048 12.364446 4.910836 45 H 4.092570 8.464782 10.136950 5.635981 7.100516 46 H 2.470132 5.936666 8.096405 5.651318 4.807457 47 H 5.842891 9.923978 11.780511 3.489070 8.902923 48 H 4.861855 7.898117 10.099459 3.487736 7.226031 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521303 2.530107 0.000000 14 C 1.530760 3.902340 3.059512 0.000000 15 C 1.507560 2.889857 3.861830 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839900 4.494285 17 C 3.548897 3.660672 1.395495 3.583535 4.888895 18 C 3.671031 4.426079 5.880673 4.269962 2.216375 19 C 4.441250 4.372683 2.449622 4.853314 5.829666 20 C 4.723403 4.816128 2.436818 4.643009 6.145141 21 C 4.797939 2.527897 3.431175 6.002846 5.394397 22 C 3.914093 4.506862 6.162548 4.777028 2.434704 23 C 5.056938 5.074036 2.788912 5.161390 6.512911 24 C 4.940221 5.573988 7.020012 5.312578 3.585403 25 C 5.598248 3.473944 4.010391 6.516028 6.180355 26 C 6.159378 6.719155 8.317387 6.569562 4.720265 27 C 5.225673 5.826571 7.025384 5.365114 4.128029 28 C 7.354589 7.858957 9.422856 7.643903 5.971501 29 C 6.589078 7.108387 8.299669 6.632206 5.513669 30 C 7.537819 8.027536 9.414133 7.669832 6.301561 31 C 8.921740 9.365572 10.722733 8.981848 7.721682 32 H 1.094982 2.806170 2.643848 2.158786 2.117140 33 H 2.859317 1.092719 3.455256 4.190204 2.642769 34 H 2.721739 1.089870 2.897503 4.203614 3.034248 35 H 2.160695 4.172804 3.509385 1.090494 2.738306 36 H 2.170084 4.239827 2.690722 1.092343 3.443631 37 H 2.162210 4.697341 4.009985 1.092015 2.722316 38 H 3.227618 2.450269 2.685509 3.766780 3.750378 39 H 3.735670 3.917085 2.133652 3.578360 4.908649 40 H 5.159246 5.044453 3.426079 5.644744 6.480125 41 H 5.604438 5.735426 3.423563 5.339640 6.999263 42 H 4.942128 2.860751 3.752278 6.229756 5.529376 43 H 4.948824 5.364558 7.159267 5.825708 3.494257 44 H 6.457683 4.457044 4.797590 7.243218 7.037837 45 H 6.334161 6.888878 8.583803 6.863602 4.839091 46 H 4.581570 5.217849 6.174406 4.623667 3.728505 47 H 8.291674 8.766779 10.410584 8.612629 6.866393 48 H 7.060887 7.545715 8.551017 6.972845 6.151529 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634788 6.767556 0.000000 19 C 1.383907 2.789598 7.992104 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402591 4.184836 6.871097 4.129537 4.804602 22 C 6.652771 7.247259 1.368387 8.008438 8.521726 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911414 7.745871 1.475047 9.258598 9.117024 25 C 4.534745 4.152843 7.385257 5.131161 4.785193 26 C 9.126272 9.106655 2.508024 10.487711 10.473741 27 C 8.100026 7.516487 2.484482 9.396017 8.888719 28 C 10.322356 10.101143 3.778898 11.675174 11.479553 29 C 9.423562 8.688059 3.763899 10.701178 10.047559 30 C 10.454804 9.913666 4.266649 11.771453 11.286279 31 C 11.808815 11.139376 5.704548 13.109996 12.500592 32 H 2.766075 3.847369 4.314957 3.986238 4.812360 33 H 4.123165 4.470964 3.661037 5.449162 5.722543 34 H 2.941937 4.209911 4.682414 4.229708 5.209673 35 H 4.550417 3.773937 4.072069 5.566383 4.932693 36 H 3.379796 2.959418 5.335494 4.154850 3.803479 37 H 4.573612 4.590059 4.289785 5.531351 5.540839 38 H 3.962460 2.850670 4.918413 5.012232 4.164729 39 H 3.355144 1.083636 6.547193 3.873198 2.148269 40 H 2.153577 3.872235 8.656961 1.082684 3.413447 41 H 3.839270 2.167378 8.869552 3.400619 1.083205 42 H 3.336132 4.693439 7.096428 3.997999 5.204662 43 H 7.568399 8.282364 2.213758 8.915583 9.545276 44 H 5.408979 4.672088 8.125677 5.877829 5.187682 45 H 9.249608 9.498255 2.735427 10.614460 10.840274 46 H 7.331525 6.551543 2.673655 8.582549 7.912735 47 H 11.258279 11.134483 4.655109 12.620060 12.511598 48 H 9.762796 8.771992 4.633949 10.984690 10.096521 21 22 23 24 25 21 C 0.000000 22 C 6.838814 0.000000 23 C 4.756370 8.826562 0.000000 24 C 7.936000 2.536607 9.768552 0.000000 25 C 2.091640 7.702872 5.217578 8.164012 0.000000 26 C 9.019669 3.022338 11.072350 1.401398 9.329278 27 C 8.102257 3.766835 9.714422 1.400883 7.982276 28 C 10.096270 4.404154 12.175170 2.421992 10.203769 29 C 9.283255 4.948128 10.949262 2.422092 8.983967 30 C 10.214420 5.202876 12.118756 2.791740 10.046014 31 C 11.476895 6.616594 13.395760 4.229655 11.165146 32 H 4.769638 4.230354 4.839230 5.697246 5.924816 33 H 3.245565 3.817824 6.101948 4.694198 3.888758 34 H 2.642640 4.446239 5.187797 5.973831 4.134748 35 H 6.321459 4.870494 5.692956 4.864235 6.511037 36 H 5.984239 5.798386 4.301778 6.375705 6.461945 37 H 6.875022 4.677480 5.930376 5.330642 7.535831 38 H 3.770718 5.622554 5.056358 5.623917 3.250707 39 H 4.679895 7.217275 3.372181 7.354269 4.237045 40 H 4.581936 8.525239 2.163095 9.987348 5.830079 41 H 5.641186 9.388978 2.141594 9.781049 5.299100 42 H 1.081186 6.863258 4.882220 8.275368 3.152559 43 H 7.558684 1.079931 9.797261 2.941661 8.489007 44 H 3.136003 8.552041 5.751025 8.775872 1.080514 45 H 9.163876 2.726648 11.317428 2.162044 9.695368 46 H 7.457134 4.031384 8.803724 2.146765 7.220793 47 H 10.970538 5.067831 13.169757 3.406303 11.140362 48 H 9.612655 5.890393 11.101021 3.406751 9.088465 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805414 6.152852 8.075670 7.531878 8.391884 33 H 5.793980 4.974087 6.893733 6.218491 7.075126 34 H 7.004489 6.441837 8.237053 7.763185 8.570225 35 H 6.184703 4.663334 7.125244 5.846747 6.979249 36 H 7.651415 6.350100 8.709231 7.585743 8.679468 37 H 6.461339 5.534564 7.555022 6.775346 7.690649 38 H 6.962700 5.268639 7.825761 6.358755 7.562020 39 H 8.745059 6.945763 9.631618 8.025407 9.311097 40 H 11.158255 10.231465 12.394080 11.563463 12.578627 41 H 11.162323 9.422285 12.094407 10.502060 11.793518 42 H 9.289290 8.602910 10.445472 9.838570 10.693883 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947867 8.450153 10.721560 9.342927 10.443893 45 H 1.084491 3.404089 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400827 3.328653 0.000000 34 H 9.948960 2.561720 1.782501 0.000000 35 H 8.227827 3.061641 4.270754 4.700126 0.000000 36 H 9.964088 2.502122 4.748388 4.521418 1.777446 37 H 9.003246 2.487972 4.909420 4.831388 1.774742 38 H 8.742589 4.038741 2.568717 3.507328 3.451259 39 H 10.468089 4.301957 4.513869 4.670637 3.444750 40 H 13.943663 4.520847 6.127501 4.696105 6.452370 41 H 12.943694 5.786646 6.577089 6.217055 5.483988 42 H 12.003035 4.678373 3.636206 2.534515 6.707305 43 H 6.618760 5.166376 4.632639 5.208076 5.933096 44 H 11.474943 6.864969 4.778417 5.186551 7.124934 45 H 4.587305 6.825601 5.997890 7.008174 6.640116 46 H 4.600529 5.593200 4.470959 5.942203 3.822961 47 H 2.674482 8.950906 7.788141 9.076922 8.139960 48 H 2.673190 8.068384 6.704413 8.303178 6.075077 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964540 4.801582 0.000000 39 H 3.097220 4.633688 2.389006 0.000000 40 H 4.973700 6.199892 5.988075 4.955817 0.000000 41 H 4.461153 6.230698 4.723860 2.501634 4.297755 42 H 6.204768 6.991350 4.582089 5.345853 4.213178 43 H 6.842570 5.654552 6.600912 8.272233 9.366280 44 H 7.148841 8.296943 3.767691 4.597771 6.605423 45 H 7.951040 6.661114 7.482464 9.248824 11.197195 46 H 5.534208 4.945358 4.347684 5.924002 9.469618 47 H 9.689436 8.460521 8.859891 10.691171 13.301847 48 H 7.841332 7.199072 6.451510 8.004081 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127431 0.000000 43 H 10.431394 7.514625 0.000000 44 H 5.501799 4.169017 9.341489 0.000000 45 H 11.600505 9.311780 2.266638 10.393264 0.000000 46 H 8.400478 8.025099 4.774357 7.657031 4.295509 47 H 13.147509 11.272956 4.702306 11.668664 2.461119 48 H 10.446411 10.258423 6.322361 9.332965 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5910145911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2556. 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 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000688 -0.000003151 -0.000002001 2 9 0.000000568 -0.000002431 -0.000000098 3 9 -0.000000252 0.000001276 0.000000746 4 8 -0.000000334 0.000001419 0.000000642 5 7 0.000000053 -0.000001169 0.000002927 6 7 0.000000200 -0.000000095 -0.000001421 7 7 -0.000000568 0.000000225 0.000003703 8 7 0.000000016 -0.000001105 0.000005459 9 7 -0.000000540 0.000002755 -0.000001199 10 6 0.000000104 0.000000085 0.000000202 11 6 0.000000257 -0.000000480 -0.000001499 12 6 0.000000274 -0.000001500 0.000001522 13 6 0.000000055 0.000000401 0.000000446 14 6 -0.000000033 0.000001040 -0.000002713 15 6 0.000000309 -0.000001170 -0.000001677 16 6 0.000000066 -0.000000883 0.000000425 17 6 -0.000000609 0.000001879 0.000000466 18 6 0.000000468 -0.000001080 -0.000001879 19 6 0.000000023 -0.000000602 0.000000237 20 6 -0.000000550 0.000002233 0.000000891 21 6 0.000000041 -0.000001914 0.000004181 22 6 0.000000745 -0.000002757 -0.000002085 23 6 -0.000000225 0.000001025 0.000000500 24 6 0.000000159 -0.000000323 -0.000001569 25 6 -0.000000071 -0.000000049 0.000005276 26 6 0.000000210 -0.000001138 -0.000002132 27 6 -0.000000224 0.000001287 -0.000000968 28 6 0.000000163 -0.000000394 -0.000001841 29 6 -0.000000467 0.000002122 -0.000001059 30 6 -0.000000296 0.000001260 -0.000001421 31 6 -0.000000181 0.000002138 -0.000001396 32 1 0.000000364 -0.000001427 -0.000001890 33 1 0.000000218 -0.000001429 0.000001621 34 1 0.000000441 -0.000002613 0.000001098 35 1 -0.000000275 0.000002004 -0.000002398 36 1 -0.000000182 0.000001484 -0.000002686 37 1 0.000000089 0.000000664 -0.000004007 38 1 -0.000000488 0.000001519 0.000001906 39 1 -0.000000651 0.000002896 0.000000869 40 1 0.000000335 -0.000001583 0.000000152 41 1 -0.000000781 0.000003465 0.000001098 42 1 0.000000481 -0.000003133 0.000003556 43 1 0.000000951 -0.000003746 -0.000002066 44 1 -0.000000621 0.000001021 0.000006268 45 1 0.000000688 -0.000002389 -0.000002494 46 1 -0.000000345 0.000001962 -0.000000805 47 1 0.000000395 -0.000000991 -0.000002269 48 1 -0.000000668 0.000003392 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006268 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000084 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -2.59D-11 DEPred=-2.34D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.49840192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94887 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82200 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02897 0.00000 0.00000 0.00003 0.00003 3.02900 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00003 0.00003 -1.01974 D11 1.05769 0.00000 0.00000 0.00003 0.00003 1.05772 D12 3.12695 0.00000 0.00000 0.00003 0.00003 3.12698 D13 1.96668 0.00000 0.00000 0.00007 0.00007 1.96675 D14 -2.23904 0.00000 0.00000 0.00007 0.00007 -2.23897 D15 -0.16978 0.00000 0.00000 0.00007 0.00007 -0.16971 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01909 -0.00000 0.00000 -0.00003 -0.00003 -3.01913 D19 0.12976 -0.00000 0.00000 -0.00004 -0.00004 0.12973 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00731 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00002 0.00002 -0.92971 D31 1.22382 0.00000 0.00000 0.00002 0.00002 1.22384 D32 -3.00989 0.00000 0.00000 0.00002 0.00002 -3.00987 D33 -2.99581 0.00000 0.00000 0.00002 0.00002 -2.99580 D34 -0.84227 0.00000 0.00000 0.00002 0.00002 -0.84226 D35 1.20720 0.00000 0.00000 0.00002 0.00002 1.20722 D36 1.16422 -0.00000 0.00000 0.00002 0.00002 1.16424 D37 -2.96542 0.00000 0.00000 0.00002 0.00002 -2.96541 D38 -0.91595 0.00000 0.00000 0.00002 0.00002 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25925 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09973 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18182 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93699 D53 2.20572 0.00000 0.00000 0.00001 0.00001 2.20574 D54 1.10590 -0.00000 0.00000 0.00001 0.00001 1.10591 D55 -0.99529 -0.00000 0.00000 0.00001 0.00001 -0.99528 D56 -3.08751 -0.00000 0.00000 0.00001 0.00001 -3.08750 D57 -1.06343 0.00000 0.00000 0.00001 0.00001 -1.06343 D58 3.11856 0.00000 0.00000 0.00001 0.00001 3.11857 D59 1.02634 0.00000 0.00000 0.00001 0.00001 1.02635 D60 -3.12913 0.00000 0.00000 0.00001 0.00001 -3.12913 D61 1.05286 0.00000 0.00000 0.00001 0.00001 1.05287 D62 -1.03936 0.00000 0.00000 0.00001 0.00001 -1.03935 D63 1.86188 0.00000 0.00000 0.00001 0.00001 1.86189 D64 -1.28327 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 0.00000 0.00000 0.00001 0.00001 -2.25644 D66 0.88158 0.00000 0.00000 0.00002 0.00002 0.88160 D67 -0.17301 0.00000 0.00000 0.00001 0.00001 -0.17300 D68 2.96503 0.00000 0.00000 0.00002 0.00002 2.96505 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D70 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00001 -0.00001 -3.13514 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00001 0.00001 -2.95749 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.721516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758470 -1.549791 2.613147 2 9 0 -3.555803 -0.925760 1.739888 3 9 0 -6.938365 -0.987068 -1.492535 4 8 0 -0.783359 0.307696 -1.220989 5 7 0 -2.204872 2.004739 0.785042 6 7 0 1.569469 -1.036512 0.238542 7 7 0 -1.995513 2.742839 -0.324631 8 7 0 -3.831007 3.466114 0.764924 9 7 0 8.697597 0.778828 -1.731813 10 6 0 -1.506806 -0.179112 -0.116128 11 6 0 -0.867428 -1.537328 0.291534 12 6 0 -1.388661 0.834262 1.047735 13 6 0 -2.976222 -0.397403 -0.489828 14 6 0 -0.783729 -2.490958 -0.902959 15 6 0 0.499027 -1.348845 0.899819 16 6 0 -3.934698 -0.765120 0.452720 17 6 0 -3.420003 -0.236733 -1.803087 18 6 0 2.669526 -0.932288 1.066358 19 6 0 -5.270010 -0.969407 0.152039 20 6 0 -4.751644 -0.432653 -2.158575 21 6 0 -3.307888 2.438400 1.413219 22 6 0 2.416813 -1.173181 2.389457 23 6 0 -5.651488 -0.795731 -1.169766 24 6 0 3.974357 -0.574138 0.479070 25 6 0 -2.994480 3.608093 -0.292230 26 6 0 5.158463 -0.666103 1.222946 27 6 0 4.034974 -0.132606 -0.849029 28 6 0 6.375824 -0.316982 0.660375 29 6 0 5.247858 0.217525 -1.423032 30 6 0 6.421628 0.126983 -0.666838 31 6 0 7.682344 0.488033 -1.256615 32 1 0 -1.519067 -1.968861 1.058431 33 1 0 -0.344487 1.144777 1.133272 34 1 0 -1.720141 0.407364 1.994148 35 1 0 -0.125940 -2.073315 -1.665891 36 1 0 -1.773978 -2.651245 -1.335310 37 1 0 -0.383427 -3.454999 -0.582212 38 1 0 -1.027236 1.242308 -1.341136 39 1 0 -2.694810 0.040850 -2.558937 40 1 0 -5.980317 -1.250607 0.919238 41 1 0 -5.092973 -0.308946 -3.179126 42 1 0 -3.676061 1.985283 2.323218 43 1 0 3.096191 -1.142925 3.228373 44 1 0 -3.115916 4.364880 -1.053832 45 1 0 5.135619 -1.024045 2.246409 46 1 0 3.118264 -0.065520 -1.422774 47 1 0 7.289894 -0.391358 1.238482 48 1 0 5.291611 0.561379 -2.450332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445779 0.000000 3 F 8.741542 4.679107 0.000000 4 O 4.530794 4.239652 6.295574 0.000000 5 N 4.975746 3.365200 6.045182 2.987444 0.000000 6 N 2.561234 5.341789 8.682299 3.077812 4.877860 7 N 5.885714 4.489472 6.301428 2.864035 1.349073 8 N 7.045462 4.507200 5.880699 4.817429 2.186398 9 N 9.345099 12.849286 15.737184 9.506389 11.256165 10 C 3.802522 2.863681 5.661195 1.407507 2.463455 11 C 2.834359 3.114338 6.351532 2.387238 3.818186 12 C 3.569929 2.876327 6.369414 2.406403 1.450939 13 C 4.990428 2.363622 4.129371 2.416694 2.826759 14 C 3.953122 4.137497 6.363084 2.816666 5.008022 15 C 1.744472 4.162495 7.821064 2.981018 4.309382 16 C 5.225799 1.351358 3.585428 3.726013 3.282508 17 C 6.219878 3.611907 3.610861 2.754475 3.633064 18 C 2.534955 6.261662 9.942962 4.323417 5.697809 19 C 6.537314 2.337022 2.342722 4.862739 4.317558 20 C 7.374191 4.107457 2.352176 4.144209 4.592582 21 C 5.820718 3.389063 5.775604 4.225187 1.341384 22 C 1.715218 6.012928 10.130343 5.046723 5.833806 23 C 7.481083 3.588159 1.340464 4.991879 4.852120 24 C 3.980968 7.643076 11.097082 5.128712 6.702768 25 C 7.009252 5.000040 6.173367 4.079739 2.086801 26 C 4.698244 8.733446 12.402020 6.498180 7.844989 27 C 4.972982 8.059248 11.025352 4.852685 6.795154 28 C 6.073532 10.008655 13.503765 7.428570 8.890122 29 C 6.290369 9.424204 12.245812 6.035274 7.975771 30 C 6.755828 10.317447 13.431764 7.228525 8.947090 31 C 8.189494 11.716390 14.696827 8.467699 10.209104 32 H 2.789254 2.387621 6.069607 3.304502 4.041604 33 H 3.266074 3.868805 7.410725 2.536899 2.078902 34 H 3.218250 2.282876 6.428939 3.350313 2.061191 35 H 4.400730 4.967915 6.900661 2.509851 5.192260 36 H 4.818382 3.950828 5.428177 3.122455 5.134175 37 H 3.891538 4.674738 7.063044 3.837428 5.915724 38 H 5.159546 4.537276 6.319373 0.973350 2.547305 39 H 6.419169 4.489492 4.494618 2.348395 3.908849 40 H 6.954861 2.580166 2.608440 5.832431 4.986910 41 H 8.326434 5.190380 2.590349 4.773607 5.422997 42 H 5.678545 2.971348 5.834164 4.872723 2.128558 43 H 2.451322 6.819954 11.090698 6.078818 6.631660 44 H 7.964981 5.999103 6.591428 4.682895 3.127575 45 H 4.423837 8.706724 12.639705 6.987895 8.074152 46 H 4.905134 7.435429 10.099005 3.924623 6.123414 47 H 6.774301 10.870425 14.500230 8.468476 9.802931 48 H 7.116545 9.901831 12.364764 6.203297 8.291453 6 7 8 9 10 6 N 0.000000 7 N 5.225873 0.000000 8 N 7.050948 2.253730 0.000000 9 N 7.614984 10.962668 13.054544 0.000000 10 C 3.213159 2.969866 4.412011 10.375834 0.000000 11 C 2.488391 4.469011 5.834495 10.047299 1.555552 12 C 3.592370 2.427823 3.601622 10.462388 1.547728 13 C 4.647826 3.293965 4.151124 11.798478 1.531825 14 C 2.992653 5.403287 6.895973 10.063501 2.546876 15 C 1.296412 4.946098 6.476977 8.869557 2.534519 16 C 5.515014 4.082952 4.244004 12.912430 2.561573 17 C 5.450021 3.618405 4.524896 12.160291 2.551368 18 C 1.380676 6.099508 7.854536 6.862603 4.405371 19 C 6.840354 4.972959 4.703212 14.202087 3.854632 20 C 6.787289 4.587305 4.959315 13.510437 3.842506 21 C 6.102744 2.198894 1.322927 12.521065 3.526211 22 C 2.315837 6.493851 7.949681 7.761666 4.760348 23 C 7.360945 5.157702 5.022002 14.446154 4.320736 24 C 2.460717 6.876599 8.793694 5.387720 5.527517 25 C 6.533276 1.321987 1.355548 12.115354 4.072727 26 C 3.739938 8.074357 9.904321 4.831552 6.815870 27 C 2.842283 6.701489 8.799392 4.832191 5.590226 28 C 4.878188 8.967274 10.885869 3.509130 7.921983 29 C 4.226581 7.749201 9.887684 3.508718 6.891357 30 C 5.071181 8.820888 10.877328 2.595980 7.953429 31 C 6.475105 9.980664 12.062871 1.158064 9.283656 32 H 3.328745 4.933556 5.913558 10.941457 2.140780 33 H 3.036740 2.721244 4.204773 9.492203 2.159783 34 H 3.998557 3.302576 3.914422 11.070232 2.200620 35 H 2.752497 5.337567 7.093777 9.273288 2.810083 36 H 4.032742 5.492421 6.787079 11.026173 2.769337 37 H 3.215045 6.409241 7.848720 10.085230 3.494375 38 H 3.798853 2.054857 4.152341 9.743707 1.936767 39 H 5.212550 3.575177 4.906265 11.446209 2.725263 40 H 7.583432 5.776979 5.185635 15.052835 4.715123 41 H 7.523160 5.201519 5.603496 13.908911 4.717988 42 H 6.402554 3.226335 2.155261 13.076935 3.916718 43 H 3.358764 7.324510 8.677436 7.724787 5.770806 44 H 7.266230 2.101917 2.151048 12.364405 4.910843 45 H 4.092568 8.464791 10.136899 5.635982 7.100514 46 H 2.470134 5.936624 8.096347 5.651318 4.807442 47 H 5.842890 9.923975 11.780441 3.489071 8.902917 48 H 4.861856 7.898072 10.099382 3.487735 7.226016 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902337 3.059521 0.000000 15 C 1.507560 2.889845 3.861828 2.489958 0.000000 16 C 3.167085 3.065024 1.393661 3.839920 4.494279 17 C 3.548890 3.660679 1.395495 3.583532 4.888895 18 C 3.671031 4.426051 5.880670 4.269968 2.216375 19 C 4.441251 4.372683 2.449622 4.853334 5.829660 20 C 4.723396 4.816135 2.436818 4.643010 6.145139 21 C 4.797961 2.527898 3.431235 6.002885 5.394387 22 C 3.914093 4.506848 6.162543 4.777028 2.434704 23 C 5.056934 5.074040 2.788912 5.161400 6.512906 24 C 4.940221 5.573951 7.020010 5.312587 3.585403 25 C 5.598257 3.473945 4.010408 6.516044 6.180356 26 C 6.159377 6.719124 8.317384 6.569567 4.720264 27 C 5.225675 5.826523 7.025383 5.365131 4.128029 28 C 7.354589 7.858921 9.422854 7.643911 5.971500 29 C 6.589080 7.108336 8.299668 6.632224 5.513669 30 C 7.537821 8.027491 9.414132 7.669845 6.301562 31 C 8.921741 9.365524 10.722732 8.981862 7.721682 32 H 1.094982 2.806175 2.643839 2.158786 2.117140 33 H 2.859314 1.092719 3.455257 4.190195 2.642757 34 H 2.721735 1.089870 2.897503 4.203613 3.034227 35 H 2.160694 4.172798 3.509403 1.090494 2.738304 36 H 2.170084 4.239827 2.690731 1.092343 3.443631 37 H 2.162210 4.697338 4.009989 1.092015 2.722319 38 H 3.227619 2.450273 2.685502 3.766771 3.750391 39 H 3.735660 3.917093 2.133652 3.578344 4.908650 40 H 5.159249 5.044452 3.426078 5.644767 6.480117 41 H 5.604429 5.735435 3.423563 5.339635 6.999260 42 H 4.942160 2.860752 3.752359 6.229810 5.529361 43 H 4.948824 5.364545 7.159261 5.825708 3.494257 44 H 6.457690 4.457045 4.797599 7.243229 7.037842 45 H 6.334159 6.888857 8.583800 6.863601 4.839089 46 H 4.581573 5.217796 6.174406 4.623689 3.728507 47 H 8.291674 8.766746 10.410582 8.612634 6.866393 48 H 7.060889 7.545659 8.551017 6.972867 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634777 6.767560 0.000000 19 C 1.383907 2.789598 7.992095 0.000000 20 C 2.756229 1.392130 8.107009 2.428115 0.000000 21 C 3.402645 4.184917 6.871050 4.129607 4.804695 22 C 6.652755 7.247260 1.368387 8.008421 8.521722 23 C 2.362364 2.386021 8.617318 1.386672 1.385383 24 C 7.911404 7.745879 1.475046 9.258590 9.117032 25 C 4.534749 4.152884 7.385241 5.131171 4.785237 26 C 9.126260 9.106663 2.508023 10.487701 10.473748 27 C 8.100018 7.516499 2.484481 9.396015 8.888735 28 C 10.322345 10.101153 3.778898 11.675166 11.479564 29 C 9.423554 8.688073 3.763898 10.701178 10.047577 30 C 10.454795 9.913680 4.266649 11.771449 11.286296 31 C 11.808806 11.139391 5.704548 13.109993 12.500611 32 H 2.766071 3.847351 4.314957 3.986229 4.812340 33 H 4.123163 4.470970 3.661004 5.449162 5.722550 34 H 2.941935 4.209915 4.682375 4.229708 5.209678 35 H 4.550442 3.773951 4.072070 5.566411 4.932712 36 H 3.379827 2.959406 5.335499 4.154879 3.803474 37 H 4.573626 4.590051 4.289798 5.531364 5.540832 38 H 3.962451 2.850665 4.918429 5.012223 4.164722 39 H 3.355144 1.083636 6.547203 3.873198 2.148269 40 H 2.153577 3.872235 8.656948 1.082684 3.413447 41 H 3.839271 2.167378 8.869559 3.400619 1.083205 42 H 3.336222 4.693540 7.096365 3.998110 5.204783 43 H 7.568380 8.282364 2.213757 8.915562 9.545272 44 H 5.408974 4.672119 8.125671 5.877828 5.187715 45 H 9.249595 9.498260 2.735426 10.614446 10.840277 46 H 7.331520 6.551556 2.673655 8.582551 7.912752 47 H 11.258267 11.134493 4.655108 12.620050 12.511608 48 H 9.762791 8.772008 4.633948 10.984692 10.096544 21 22 23 24 25 21 C 0.000000 22 C 6.838769 0.000000 23 C 4.756457 8.826551 0.000000 24 C 7.935937 2.536606 9.768554 0.000000 25 C 2.091641 7.702864 5.217607 8.163984 0.000000 26 C 9.019603 3.022337 11.072348 1.401398 9.329254 27 C 8.102189 3.766833 9.714430 1.400883 7.982235 28 C 10.096196 4.404153 12.175173 2.421992 10.203737 29 C 9.283178 4.948126 10.949273 2.422092 8.983919 30 C 10.214341 5.202874 12.118764 2.791740 10.045971 31 C 11.476809 6.616592 13.395770 4.229655 11.165097 32 H 4.769665 4.230353 4.839214 5.697246 5.924824 33 H 3.245547 3.817814 6.101951 4.694151 3.888759 34 H 2.642636 4.446210 5.187800 5.973785 4.134746 35 H 6.321494 4.870491 5.692981 4.864239 6.511057 36 H 5.984295 5.798387 4.301792 6.375712 6.461961 37 H 6.875055 4.677483 5.930379 5.330662 7.535844 38 H 3.770740 5.622578 5.056349 5.623927 3.250721 39 H 4.679972 7.217282 3.372181 7.354283 4.237096 40 H 4.581994 8.525217 2.163095 9.987336 5.830081 41 H 5.641283 9.388978 2.141594 9.781063 5.299154 42 H 1.081186 6.863192 4.882345 8.275289 3.152559 43 H 7.558631 1.079931 9.797247 2.941659 8.488998 44 H 3.136003 8.552043 5.751041 8.775856 1.080514 45 H 9.163817 2.726648 11.317422 2.162043 9.695354 46 H 7.457070 4.031383 8.803735 2.146765 7.220748 47 H 10.970462 5.067831 13.169758 3.406303 11.140333 48 H 9.612576 5.890391 11.101036 3.406751 9.088409 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805413 6.152854 8.075671 7.531881 8.391886 33 H 5.793943 4.974023 6.893688 6.218425 7.075069 34 H 7.004447 6.441783 8.237006 7.763129 8.570172 35 H 6.184702 4.663349 7.125248 5.846763 6.979259 36 H 7.651418 6.350113 8.709237 7.585758 8.679479 37 H 6.461353 5.534596 7.555041 6.775381 7.690677 38 H 6.962717 5.268637 7.825773 6.358750 7.562024 39 H 8.745074 6.945781 9.631636 8.025427 9.311117 40 H 11.158239 10.231459 12.394066 11.563458 12.578617 41 H 11.162336 9.422307 12.094426 10.502087 11.793543 42 H 9.289201 8.602829 10.445375 9.838480 10.693785 43 H 2.915830 4.304331 4.246503 5.302459 5.276729 44 H 9.947856 8.450122 10.721541 9.342889 10.443863 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394546 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400767 3.328660 0.000000 34 H 9.948905 2.561726 1.782501 0.000000 35 H 8.227838 3.061641 4.270737 4.700120 0.000000 36 H 9.964100 2.502124 4.748381 4.521424 1.777446 37 H 9.003276 2.487971 4.909413 4.831385 1.774742 38 H 8.742590 4.038741 2.568726 3.507330 3.451254 39 H 10.468111 4.301937 4.513877 4.670642 3.444752 40 H 13.943655 4.520842 6.127500 4.696104 6.452400 41 H 12.943723 5.786623 6.577097 6.217062 5.484003 42 H 12.002930 4.678414 3.636181 2.534510 6.707352 43 H 6.618757 5.166374 4.632633 5.208048 5.933092 44 H 11.474907 6.864973 4.778421 5.186549 7.124951 45 H 4.587305 6.825600 5.997868 7.008139 6.640110 46 H 4.600528 5.593203 4.470887 5.942149 3.822984 47 H 2.674482 8.950907 7.788103 9.076878 8.139960 48 H 2.673190 8.068387 6.704339 8.303119 6.075098 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964519 4.801578 0.000000 39 H 3.097187 4.633670 2.389005 0.000000 40 H 4.973737 6.199909 5.988065 4.955817 0.000000 41 H 4.461138 6.230685 4.723856 2.501635 4.297755 42 H 6.204848 6.991397 4.582115 5.345944 4.213281 43 H 6.842571 5.654554 6.600940 8.272241 9.366252 44 H 7.148848 8.296953 3.767702 4.597816 6.605414 45 H 7.951039 6.661118 7.482487 9.248836 11.197175 46 H 5.534225 4.945397 4.347672 5.924020 9.469616 47 H 9.689441 8.460536 8.859907 10.691188 13.301831 48 H 7.841350 7.199112 6.451497 8.004103 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127554 0.000000 43 H 10.431394 7.514545 0.000000 44 H 5.501844 4.169017 9.341491 0.000000 45 H 11.600512 9.311695 2.266639 10.393263 0.000000 46 H 8.400502 8.025029 4.774354 7.656994 4.295508 47 H 13.147526 11.272854 4.702304 11.668649 2.461120 48 H 10.446444 10.258334 6.322358 9.332917 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484414 4.302114 0.000000 Symmetry turned off 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 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5904393822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2356 2249. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001145 -0.000003201 -0.000001934 2 9 0.000000630 -0.000002403 -0.000000005 3 9 -0.000000322 0.000001275 0.000000714 4 8 -0.000000404 0.000001359 0.000000745 5 7 0.000000356 -0.000001341 0.000003781 6 7 -0.000000358 -0.000000301 -0.000001788 7 7 -0.000000206 0.000000477 0.000004350 8 7 -0.000000075 -0.000001417 0.000005490 9 7 -0.000000764 0.000002634 -0.000001086 10 6 -0.000000322 0.000000112 0.000000133 11 6 0.000000327 -0.000000548 -0.000001626 12 6 0.000000104 -0.000001575 0.000001430 13 6 0.000000116 0.000000319 0.000000438 14 6 -0.000000001 0.000001190 -0.000002639 15 6 0.000000652 -0.000000990 -0.000001775 16 6 0.000000019 -0.000000838 -0.000000178 17 6 -0.000000282 0.000001891 0.000000902 18 6 0.000000097 -0.000001238 -0.000001709 19 6 0.000000248 -0.000000621 0.000000428 20 6 -0.000000536 0.000002258 0.000000782 21 6 -0.000000081 -0.000001749 0.000003360 22 6 0.000000470 -0.000002764 -0.000001632 23 6 -0.000000328 0.000000965 0.000000710 24 6 0.000000430 -0.000000258 -0.000001644 25 6 -0.000000636 0.000000174 0.000004985 26 6 0.000000593 -0.000001121 -0.000001966 27 6 -0.000000152 0.000001384 -0.000001291 28 6 0.000000148 -0.000000444 -0.000001938 29 6 -0.000000471 0.000002191 -0.000001189 30 6 -0.000000472 0.000001167 -0.000001210 31 6 0.000000156 0.000002280 -0.000001559 32 1 0.000000427 -0.000001458 -0.000001858 33 1 0.000000254 -0.000001454 0.000001538 34 1 0.000000558 -0.000002485 0.000001062 35 1 -0.000000331 0.000001937 -0.000002364 36 1 -0.000000167 0.000001483 -0.000002684 37 1 0.000000087 0.000000613 -0.000004018 38 1 -0.000000441 0.000001498 0.000001878 39 1 -0.000000744 0.000002948 0.000000821 40 1 0.000000301 -0.000001597 0.000000076 41 1 -0.000000815 0.000003497 0.000001001 42 1 0.000000611 -0.000003126 0.000003373 43 1 0.000000879 -0.000003758 -0.000002054 44 1 -0.000000617 0.000001064 0.000006263 45 1 0.000000665 -0.000002353 -0.000002477 46 1 -0.000000411 0.000001951 -0.000000799 47 1 0.000000333 -0.000000972 -0.000002272 48 1 -0.000000670 0.000003343 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 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 0.000000401 RMS 0.000000106 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 4.41D-11 DEPred=-5.72D-11 R=-7.71D-01 Trust test=-7.71D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.57693562D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50052 0.49948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64728 R42 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 0.00000 -0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94887 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00001 -0.00000 0.00001 -2.90087 D6 -0.82200 0.00000 0.00001 -0.00000 0.00001 -0.82200 D7 1.29999 -0.00000 0.00001 -0.00000 0.00001 1.29999 D8 3.02900 -0.00000 -0.00002 -0.00000 -0.00002 3.02899 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01974 -0.00000 -0.00002 0.00000 -0.00001 -1.01976 D11 1.05772 -0.00000 -0.00002 0.00000 -0.00001 1.05771 D12 3.12698 -0.00000 -0.00002 0.00000 -0.00001 3.12697 D13 1.96675 -0.00000 -0.00004 -0.00000 -0.00004 1.96671 D14 -2.23897 -0.00000 -0.00004 -0.00000 -0.00004 -2.23901 D15 -0.16971 -0.00000 -0.00004 -0.00000 -0.00004 -0.16975 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 0.00000 0.00000 3.12909 D18 -3.01913 0.00000 0.00002 0.00000 0.00002 -3.01911 D19 0.12973 0.00000 0.00002 0.00000 0.00002 0.12975 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13236 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00731 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00001 0.00000 -0.00001 -0.92971 D31 1.22384 -0.00000 -0.00001 0.00000 -0.00001 1.22383 D32 -3.00987 0.00000 -0.00001 0.00000 -0.00001 -3.00988 D33 -2.99580 -0.00000 -0.00001 0.00000 -0.00001 -2.99580 D34 -0.84226 -0.00000 -0.00001 0.00000 -0.00001 -0.84226 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00001 1.20721 D36 1.16424 -0.00000 -0.00001 0.00000 -0.00001 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00001 -2.96541 D38 -0.91593 -0.00000 -0.00001 0.00000 -0.00001 -0.91594 D39 1.29037 0.00000 -0.00000 0.00000 0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 -0.00000 0.00000 0.00000 -0.85361 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09975 -0.00000 -0.00001 0.00000 -0.00001 0.09974 D50 1.18183 0.00000 -0.00000 0.00000 -0.00000 1.18183 D51 -1.95863 0.00000 -0.00001 0.00000 -0.00001 -1.95863 D52 -0.93699 -0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20574 -0.00000 -0.00001 0.00000 -0.00001 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 -0.00001 0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 -0.00001 0.00000 -0.00000 -1.28326 D65 -2.25644 0.00000 -0.00001 0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 -0.00001 0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00001 0.00000 -0.00000 -0.17300 D68 2.96505 -0.00000 -0.00001 0.00000 -0.00000 2.96504 D69 0.00754 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13514 0.00000 0.00000 -0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 -0.00000 -0.00000 -0.00001 -2.95749 D90 0.18417 -0.00000 -0.00000 -0.00000 -0.00001 0.18416 D91 0.19220 -0.00000 -0.00000 -0.00000 -0.00001 0.19219 D92 -2.94933 -0.00000 -0.00000 -0.00000 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000017 0.000004 NO Predicted change in Energy=-4.148954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758478 -1.549782 2.613153 2 9 0 -3.555806 -0.925770 1.739885 3 9 0 -6.938357 -0.987064 -1.492549 4 8 0 -0.783354 0.307708 -1.220974 5 7 0 -2.204881 2.004742 0.785055 6 7 0 1.569471 -1.036509 0.238546 7 7 0 -1.995508 2.742853 -0.324608 8 7 0 -3.831045 3.466086 0.764903 9 7 0 8.697602 0.778806 -1.731829 10 6 0 -1.506805 -0.179105 -0.116117 11 6 0 -0.867425 -1.537321 0.291542 12 6 0 -1.388668 0.834267 1.047749 13 6 0 -2.976218 -0.397398 -0.489825 14 6 0 -0.783728 -2.490950 -0.902951 15 6 0 0.499031 -1.348838 0.899825 16 6 0 -3.934697 -0.765124 0.452717 17 6 0 -3.419995 -0.236718 -1.803084 18 6 0 2.669531 -0.932285 1.066359 19 6 0 -5.270007 -0.969412 0.152030 20 6 0 -4.751635 -0.432638 -2.158578 21 6 0 -3.307923 2.438377 1.413204 22 6 0 2.416820 -1.173175 2.389459 23 6 0 -5.651481 -0.795726 -1.169775 24 6 0 3.974361 -0.574139 0.479068 25 6 0 -2.994493 3.608087 -0.292229 26 6 0 5.158468 -0.666098 1.222943 27 6 0 4.034978 -0.132618 -0.849035 28 6 0 6.375829 -0.316982 0.660368 29 6 0 5.247862 0.217508 -1.423042 30 6 0 6.421632 0.126972 -0.666848 31 6 0 7.682349 0.488016 -1.256629 32 1 0 -1.519063 -1.968855 1.058441 33 1 0 -0.344495 1.144785 1.133290 34 1 0 -1.720150 0.407366 1.994159 35 1 0 -0.125941 -2.073307 -1.665885 36 1 0 -1.773977 -2.651238 -1.335300 37 1 0 -0.383424 -3.454991 -0.582206 38 1 0 -1.027229 1.242321 -1.341117 39 1 0 -2.694801 0.040873 -2.558930 40 1 0 -5.980316 -1.250619 0.919225 41 1 0 -5.092961 -0.308924 -3.179129 42 1 0 -3.676111 1.985247 2.323190 43 1 0 3.096199 -1.142918 3.228374 44 1 0 -3.115923 4.364877 -1.053828 45 1 0 5.135625 -1.024031 2.246409 46 1 0 3.118267 -0.065536 -1.422780 47 1 0 7.289899 -0.391353 1.238475 48 1 0 5.291614 0.561353 -2.450345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445788 0.000000 3 F 8.741550 4.679107 0.000000 4 O 4.530788 4.239651 6.295574 0.000000 5 N 4.975749 3.365204 6.045177 2.987443 0.000000 6 N 2.561234 5.341793 8.682297 3.077808 4.877870 7 N 5.885711 4.489483 6.301438 2.864039 1.349073 8 N 7.045472 4.507188 5.880648 4.817414 2.186399 9 N 9.345099 12.849295 15.737178 9.506389 11.256188 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114335 6.351533 2.387238 3.818187 12 C 3.569931 2.876329 6.369412 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826757 14 C 3.953123 4.137486 6.363078 2.816669 5.008022 15 C 1.744472 4.162498 7.821066 2.981014 4.309386 16 C 5.225807 1.351358 3.585428 3.726013 3.282509 17 C 6.219881 3.611907 3.610861 2.754474 3.633058 18 C 2.534955 6.261668 9.942963 4.323412 5.697820 19 C 6.537322 2.337022 2.342722 4.862739 4.317558 20 C 7.374196 4.107457 2.352176 4.144209 4.592575 21 C 5.820730 3.389049 5.775560 4.225174 1.341384 22 C 1.715217 6.012937 10.130348 5.046717 5.833814 23 C 7.481090 3.588159 1.340464 4.991878 4.852116 24 C 3.980968 7.643083 11.097081 5.128709 6.702782 25 C 7.009254 5.000042 6.173349 4.079731 2.086802 26 C 4.698244 8.733454 12.402020 6.498175 7.845001 27 C 4.972982 8.059255 11.025347 4.852685 6.795175 28 C 6.073532 10.008663 13.503762 7.428565 8.890137 29 C 6.290370 9.424211 12.245806 6.035274 7.975793 30 C 6.755829 10.317455 13.431759 7.228523 8.947109 31 C 8.189495 11.716399 14.696821 8.467698 10.209126 32 H 2.789255 2.387617 6.069614 3.304503 4.041603 33 H 3.266073 3.868807 7.410724 2.536899 2.078901 34 H 3.218257 2.282879 6.428939 3.350314 2.061191 35 H 4.400732 4.967905 6.900651 2.509854 5.192261 36 H 4.818383 3.950812 5.428169 3.122461 5.134173 37 H 3.891539 4.674727 7.063041 3.837430 5.915724 38 H 5.159539 4.537278 6.319377 0.973350 2.547304 39 H 6.419171 4.489492 4.494618 2.348395 3.908841 40 H 6.954871 2.580167 2.608440 5.832431 4.986911 41 H 8.326439 5.190380 2.590350 4.773606 5.422989 42 H 5.678563 2.971319 5.834102 4.872707 2.128557 43 H 2.451321 6.819965 11.090704 6.078812 6.631668 44 H 7.964981 5.999107 6.591415 4.682888 3.127575 45 H 4.423837 8.706732 12.639708 6.987889 8.074159 46 H 4.905135 7.435435 10.098999 3.924625 6.123438 47 H 6.774301 10.870433 14.500229 8.468471 9.802944 48 H 7.116546 9.901838 12.364755 6.203300 8.291479 6 7 8 9 10 6 N 0.000000 7 N 5.225877 0.000000 8 N 7.050956 2.253730 0.000000 9 N 7.614984 10.962680 13.054583 0.000000 10 C 3.213161 2.969872 4.411995 10.375839 0.000000 11 C 2.488391 4.469016 5.834483 10.047299 1.555552 12 C 3.592381 2.427822 3.601622 10.462407 1.547728 13 C 4.647825 3.293974 4.151094 11.798479 1.531824 14 C 2.992651 5.403294 6.895952 10.063496 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515015 4.082964 4.243977 12.912433 2.561572 17 C 5.450018 3.618411 4.524851 12.160285 2.551367 18 C 1.380677 6.099509 7.854554 6.862604 4.405372 19 C 6.840355 4.972971 4.703176 14.202087 3.854631 20 C 6.787286 4.587312 4.959261 13.510429 3.842506 21 C 6.102756 2.198893 1.322927 12.521104 3.526196 22 C 2.315838 6.493848 7.949700 7.761666 4.760348 23 C 7.360944 5.157712 5.021952 14.446150 4.320736 24 C 2.460718 6.876603 8.793719 5.387720 5.527520 25 C 6.533281 1.321987 1.355548 12.115377 4.072720 26 C 3.739939 8.074356 9.904347 4.831552 6.815872 27 C 2.842283 6.701501 8.799420 4.832192 5.590231 28 C 4.878188 8.967276 10.885899 3.509130 7.921985 29 C 4.226581 7.749215 9.887715 3.508719 6.891362 30 C 5.071182 8.820896 10.877360 2.595980 7.953432 31 C 6.475105 9.980674 12.062907 1.158064 9.283661 32 H 3.328745 4.933560 5.913544 10.941457 2.140781 33 H 3.036754 2.721237 4.204780 9.492226 2.159783 34 H 3.998570 3.302576 3.914424 11.070253 2.200621 35 H 2.752495 5.337574 7.093757 9.273285 2.810083 36 H 4.032740 5.492430 6.787048 11.026169 2.769338 37 H 3.215041 6.409247 7.848700 10.085222 3.494375 38 H 3.798849 2.054860 4.152329 9.743707 1.936767 39 H 5.212547 3.575179 4.906220 11.446200 2.725263 40 H 7.583433 5.776992 5.185604 15.052838 4.715123 41 H 7.523157 5.201524 5.603438 13.908899 4.717988 42 H 6.402568 3.226334 2.155260 13.076981 3.916698 43 H 3.358764 7.324506 8.677460 7.724789 5.770806 44 H 7.266232 2.101917 2.151048 12.364423 4.910839 45 H 4.092569 8.464786 10.136921 5.635981 7.100514 46 H 2.470133 5.936642 8.096372 5.651319 4.807448 47 H 5.842891 9.923974 11.780471 3.489070 8.902919 48 H 4.861856 7.898091 10.099415 3.487736 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059517 0.000000 15 C 1.507560 2.889850 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839911 4.494282 17 C 3.548893 3.660676 1.395495 3.583533 4.888895 18 C 3.671031 4.426062 5.880671 4.269966 2.216375 19 C 4.441251 4.372684 2.449622 4.853325 5.829662 20 C 4.723399 4.816132 2.436818 4.643009 6.145140 21 C 4.797950 2.527898 3.431205 6.002866 5.394391 22 C 3.914093 4.506855 6.162545 4.777028 2.434704 23 C 5.056936 5.074038 2.788912 5.161395 6.512908 24 C 4.940221 5.573965 7.020010 5.312584 3.585403 25 C 5.598252 3.473945 4.010397 6.516035 6.180356 26 C 6.159377 6.719135 8.317385 6.569566 4.720264 27 C 5.225674 5.826542 7.025383 5.365124 4.128029 28 C 7.354590 7.858934 9.422854 7.643909 5.971500 29 C 6.589079 7.108356 8.299668 6.632218 5.513669 30 C 7.537820 8.027508 9.414132 7.669841 6.301562 31 C 8.921741 9.365543 10.722732 8.981858 7.721683 32 H 1.094982 2.806173 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642763 34 H 2.721737 1.089870 2.897504 4.203614 3.034235 35 H 2.160695 4.172801 3.509396 1.090494 2.738304 36 H 2.170084 4.239826 2.690725 1.092343 3.443631 37 H 2.162210 4.697340 4.009986 1.092015 2.722319 38 H 3.227619 2.450271 2.685504 3.766775 3.750386 39 H 3.735665 3.917090 2.133652 3.578351 4.908650 40 H 5.159247 5.044453 3.426079 5.644757 6.480120 41 H 5.604433 5.735431 3.423563 5.339636 6.999261 42 H 4.942144 2.860752 3.752319 6.229783 5.529367 43 H 4.948823 5.364552 7.159263 5.825707 3.494256 44 H 6.457686 4.457045 4.797592 7.243222 7.037840 45 H 6.334160 6.888864 8.583801 6.863603 4.839090 46 H 4.581571 5.217818 6.174406 4.623680 3.728506 47 H 8.291675 8.766758 10.410582 8.612634 6.866393 48 H 7.060889 7.545681 8.551017 6.972859 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634781 6.767558 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402617 4.184878 6.871071 4.129571 4.804650 22 C 6.652761 7.247260 1.368387 8.008427 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745875 1.475047 9.258593 9.117029 25 C 4.534744 4.152862 7.385249 5.131162 4.785213 26 C 9.126264 9.106659 2.508024 10.487704 10.473745 27 C 8.100021 7.516494 2.484482 9.396015 8.888728 28 C 10.322349 10.101149 3.778898 11.675168 11.479559 29 C 9.423557 8.688067 3.763899 10.701177 10.047569 30 C 10.454798 9.913674 4.266649 11.771450 11.286289 31 C 11.808809 11.139385 5.704549 13.109994 12.500603 32 H 2.766072 3.847358 4.314957 3.986232 4.812348 33 H 4.123164 4.470967 3.661017 5.449162 5.722547 34 H 2.941937 4.209914 4.682390 4.229709 5.209677 35 H 4.550432 3.773947 4.072069 5.566400 4.932706 36 H 3.379813 2.959409 5.335497 4.154866 3.803474 37 H 4.573619 4.590054 4.289795 5.531356 5.540833 38 H 3.962455 2.850667 4.918423 5.012227 4.164725 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839271 2.167378 8.869556 3.400619 1.083205 42 H 3.336177 4.693491 7.096392 3.998056 5.204725 43 H 7.568388 8.282365 2.213758 8.915570 9.545274 44 H 5.408973 4.672101 8.125675 5.877824 5.187696 45 H 9.249600 9.498258 2.735426 10.614451 10.840275 46 H 7.331522 6.551550 2.673655 8.582550 7.912745 47 H 11.258271 11.134489 4.655109 12.620054 12.511604 48 H 9.762793 8.772001 4.633949 10.984691 10.096534 21 22 23 24 25 21 C 0.000000 22 C 6.838791 0.000000 23 C 4.756413 8.826556 0.000000 24 C 7.935964 2.536607 9.768553 0.000000 25 C 2.091641 7.702870 5.217590 8.163997 0.000000 26 C 9.019631 3.022337 11.072349 1.401398 9.329264 27 C 8.102218 3.766834 9.714426 1.400883 7.982253 28 C 10.096227 4.404154 12.175171 2.421992 10.203751 29 C 9.283211 4.948127 10.949268 2.422092 8.983940 30 C 10.214374 5.202875 12.118761 2.791740 10.045989 31 C 11.476846 6.616593 13.395766 4.229656 11.165118 32 H 4.769651 4.230353 4.839220 5.697246 5.924819 33 H 3.245557 3.817821 6.101950 4.694169 3.888759 34 H 2.642639 4.446222 5.187801 5.973802 4.134747 35 H 6.321478 4.870491 5.692972 4.864237 6.511048 36 H 5.984266 5.798386 4.301785 6.375709 6.461950 37 H 6.875038 4.677482 5.930375 5.330657 7.535837 38 H 3.770730 5.622569 5.056353 5.623923 3.250714 39 H 4.679935 7.217280 3.372181 7.354278 4.237070 40 H 4.581964 8.525226 2.163095 9.987340 5.830076 41 H 5.641236 9.388978 2.141594 9.781057 5.299126 42 H 1.081186 6.863222 4.882285 8.275323 3.152559 43 H 7.558657 1.079931 9.797253 2.941661 8.489006 44 H 3.136003 8.552046 5.751029 8.775864 1.080514 45 H 9.163842 2.726648 11.317424 2.162043 9.695360 46 H 7.457098 4.031384 8.803731 2.146765 7.220768 47 H 10.970494 5.067831 13.169757 3.406303 11.140345 48 H 9.612610 5.890393 11.101029 3.406751 9.088433 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075671 7.531880 8.391885 33 H 5.793957 4.974048 6.893705 6.218451 7.075091 34 H 7.004462 6.441804 8.237023 7.763150 8.570192 35 H 6.184703 4.663343 7.125247 5.846757 6.979256 36 H 7.651418 6.350107 8.709235 7.585752 8.679475 37 H 6.461351 5.534585 7.555037 6.775370 7.690670 38 H 6.962709 5.268638 7.825767 6.358751 7.562021 39 H 8.745068 6.945774 9.631629 8.025419 9.311109 40 H 11.158245 10.231461 12.394071 11.563460 12.578620 41 H 11.162330 9.422298 12.094418 10.502076 11.793533 42 H 9.289238 8.602863 10.445416 9.838518 10.693826 43 H 2.915830 4.304333 4.246504 5.302461 5.276730 44 H 9.947861 8.450136 10.721549 9.342906 10.443876 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400790 3.328658 0.000000 34 H 9.948925 2.561724 1.782501 0.000000 35 H 8.227834 3.061641 4.270744 4.700124 0.000000 36 H 9.964096 2.502124 4.748383 4.521422 1.777446 37 H 9.003268 2.487970 4.909417 4.831387 1.774742 38 H 8.742589 4.038741 2.568721 3.507329 3.451258 39 H 10.468102 4.301946 4.513873 4.670641 3.444754 40 H 13.943658 4.520843 6.127501 4.696106 6.452388 41 H 12.943711 5.786632 6.577093 6.217060 5.483999 42 H 12.002975 4.678394 3.636193 2.534512 6.707330 43 H 6.618759 5.166374 4.632638 5.208059 5.933092 44 H 11.474923 6.864970 4.778420 5.186551 7.124943 45 H 4.587305 6.825601 5.997875 7.008150 6.640113 46 H 4.600529 5.593202 4.470916 5.942170 3.822974 47 H 2.674482 8.950907 7.788116 9.076893 8.139961 48 H 2.673190 8.068386 6.704368 8.303142 6.075090 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964526 4.801580 0.000000 39 H 3.097200 4.633678 2.389005 0.000000 40 H 4.973721 6.199900 5.988069 4.955817 0.000000 41 H 4.461142 6.230689 4.723857 2.501634 4.297755 42 H 6.204809 6.991373 4.582102 5.345901 4.213230 43 H 6.842570 5.654553 6.600930 8.272239 9.366264 44 H 7.148840 8.296947 3.767697 4.597792 6.605414 45 H 7.951041 6.661121 7.482477 9.248831 11.197183 46 H 5.534217 4.945383 4.347677 5.924013 9.469616 47 H 9.689440 8.460534 8.859899 10.691181 13.301837 48 H 7.841342 7.199099 6.451502 8.004094 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127495 0.000000 43 H 10.431394 7.514583 0.000000 44 H 5.501818 4.169017 9.341495 0.000000 45 H 11.600509 9.311731 2.266638 10.393264 0.000000 46 H 8.400492 8.025059 4.774356 7.657011 4.295509 47 H 13.147519 11.272897 4.702305 11.668655 2.461120 48 H 10.446431 10.258372 6.322360 9.332938 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908198813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3376 2968. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000793 -0.000003103 -0.000002094 2 9 0.000000531 -0.000002411 -0.000000117 3 9 -0.000000352 0.000001263 0.000000712 4 8 -0.000000346 0.000001427 0.000000697 5 7 -0.000000008 -0.000001046 0.000003202 6 7 0.000000093 -0.000000156 -0.000001566 7 7 -0.000000459 0.000000137 0.000003988 8 7 -0.000000092 -0.000001209 0.000005520 9 7 -0.000000545 0.000002741 -0.000001198 10 6 -0.000000117 0.000000041 0.000000248 11 6 0.000000244 -0.000000409 -0.000001524 12 6 0.000000213 -0.000001461 0.000001472 13 6 -0.000000100 0.000000328 0.000000391 14 6 -0.000000045 0.000001039 -0.000002712 15 6 0.000000245 -0.000001198 -0.000001583 16 6 0.000000271 -0.000000838 0.000000158 17 6 -0.000000400 0.000001901 0.000000800 18 6 0.000000497 -0.000001096 -0.000001694 19 6 0.000000122 -0.000000616 0.000000386 20 6 -0.000000514 0.000002258 0.000000767 21 6 0.000000259 -0.000002058 0.000003894 22 6 0.000000668 -0.000002798 -0.000001998 23 6 -0.000000284 0.000001007 0.000000558 24 6 0.000000181 -0.000000317 -0.000001595 25 6 -0.000000159 0.000000099 0.000005128 26 6 0.000000362 -0.000001129 -0.000002083 27 6 -0.000000165 0.000001339 -0.000001127 28 6 0.000000173 -0.000000349 -0.000002036 29 6 -0.000000300 0.000002123 -0.000000984 30 6 -0.000000259 0.000001272 -0.000001430 31 6 -0.000000384 0.000002079 -0.000001298 32 1 0.000000434 -0.000001426 -0.000001892 33 1 0.000000197 -0.000001437 0.000001597 34 1 0.000000501 -0.000002569 0.000001051 35 1 -0.000000287 0.000001989 -0.000002400 36 1 -0.000000152 0.000001475 -0.000002679 37 1 0.000000099 0.000000644 -0.000004019 38 1 -0.000000449 0.000001508 0.000001879 39 1 -0.000000698 0.000002901 0.000000849 40 1 0.000000308 -0.000001596 0.000000145 41 1 -0.000000810 0.000003473 0.000001058 42 1 0.000000490 -0.000003096 0.000003483 43 1 0.000000941 -0.000003736 -0.000002082 44 1 -0.000000635 0.000001058 0.000006250 45 1 0.000000668 -0.000002390 -0.000002470 46 1 -0.000000389 0.000001965 -0.000000806 47 1 0.000000354 -0.000000997 -0.000002268 48 1 -0.000000694 0.000003375 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000045 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -1.32D-11 DEPred=-4.15D-11 R= 3.18D-01 Trust test= 3.18D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.51632435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 -0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64728 0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00001 -0.00001 -0.82201 D7 1.29999 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02899 0.00000 0.00000 0.00001 0.00001 3.02900 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00000 0.00001 0.00001 -1.01975 D11 1.05771 0.00000 0.00000 0.00001 0.00001 1.05772 D12 3.12697 0.00000 0.00000 0.00001 0.00001 3.12698 D13 1.96671 0.00000 0.00000 0.00003 0.00003 1.96674 D14 -2.23901 0.00000 0.00000 0.00003 0.00003 -2.23898 D15 -0.16975 0.00000 0.00000 0.00003 0.00003 -0.16972 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 -0.00000 0.00000 -0.00001 -0.00001 -3.01912 D19 0.12975 0.00000 0.00000 -0.00001 -0.00001 0.12973 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22383 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00988 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99580 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84226 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16423 -0.00000 0.00000 0.00001 0.00001 1.16424 D37 -2.96541 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00001 0.00001 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 0.00000 0.00000 -3.04298 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09975 D50 1.18183 0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93699 D53 2.20573 0.00000 0.00000 0.00001 0.00001 2.20574 D54 1.10590 0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25644 D66 0.88159 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00001 0.00001 2.96505 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18416 0.00000 0.00000 0.00000 0.00000 0.18417 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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=-1.020877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758471 -1.549793 2.613146 2 9 0 -3.555802 -0.925758 1.739888 3 9 0 -6.938364 -0.987068 -1.492535 4 8 0 -0.783359 0.307696 -1.220989 5 7 0 -2.204871 2.004741 0.785044 6 7 0 1.569468 -1.036512 0.238542 7 7 0 -1.995512 2.742841 -0.324629 8 7 0 -3.831012 3.466110 0.764921 9 7 0 8.697598 0.778828 -1.731812 10 6 0 -1.506805 -0.179111 -0.116127 11 6 0 -0.867428 -1.537327 0.291534 12 6 0 -1.388660 0.834263 1.047736 13 6 0 -2.976221 -0.397402 -0.489828 14 6 0 -0.783730 -2.490957 -0.902958 15 6 0 0.499027 -1.348846 0.899819 16 6 0 -3.934697 -0.765119 0.452720 17 6 0 -3.420002 -0.236731 -1.803087 18 6 0 2.669526 -0.932289 1.066358 19 6 0 -5.270009 -0.969407 0.152039 20 6 0 -4.751644 -0.432652 -2.158575 21 6 0 -3.307890 2.438398 1.413217 22 6 0 2.416813 -1.173184 2.389456 23 6 0 -5.651487 -0.795730 -1.169766 24 6 0 3.974357 -0.574138 0.479070 25 6 0 -2.994483 3.608091 -0.292231 26 6 0 5.158463 -0.666102 1.222946 27 6 0 4.034975 -0.132607 -0.849029 28 6 0 6.375824 -0.316981 0.660375 29 6 0 5.247859 0.217525 -1.423032 30 6 0 6.421628 0.126983 -0.666838 31 6 0 7.682345 0.488033 -1.256615 32 1 0 -1.519067 -1.968859 1.058432 33 1 0 -0.344485 1.144778 1.133270 34 1 0 -1.720138 0.407366 1.994149 35 1 0 -0.125940 -2.073317 -1.665890 36 1 0 -1.773979 -2.651243 -1.335310 37 1 0 -0.383430 -3.455000 -0.582211 38 1 0 -1.027236 1.242308 -1.341136 39 1 0 -2.694810 0.040852 -2.558937 40 1 0 -5.980316 -1.250607 0.919238 41 1 0 -5.092972 -0.308945 -3.179126 42 1 0 -3.676063 1.985280 2.323215 43 1 0 3.096191 -1.142928 3.228373 44 1 0 -3.115919 4.364878 -1.053833 45 1 0 5.135619 -1.024044 2.246409 46 1 0 3.118264 -0.065521 -1.422774 47 1 0 7.289894 -0.391357 1.238482 48 1 0 5.291611 0.561378 -2.450332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445780 0.000000 3 F 8.741542 4.679107 0.000000 4 O 4.530795 4.239651 6.295574 0.000000 5 N 4.975748 3.365199 6.045184 2.987445 0.000000 6 N 2.561234 5.341788 8.682298 3.077811 4.877860 7 N 5.885717 4.489471 6.301430 2.864037 1.349073 8 N 7.045465 4.507195 5.880692 4.817427 2.186399 9 N 9.345099 12.849285 15.737184 9.506390 11.256165 10 C 3.802523 2.863680 5.661195 1.407507 2.463455 11 C 2.834359 3.114337 6.351532 2.387238 3.818187 12 C 3.569931 2.876327 6.369415 2.406403 1.450939 13 C 4.990429 2.363622 4.129371 2.416693 2.826759 14 C 3.953121 4.137495 6.363082 2.816666 5.008023 15 C 1.744472 4.162494 7.821063 2.981018 4.309383 16 C 5.225800 1.351358 3.585428 3.726013 3.282509 17 C 6.219879 3.611906 3.610861 2.754474 3.633065 18 C 2.534955 6.261661 9.942962 4.323417 5.697809 19 C 6.537314 2.337022 2.342722 4.862739 4.317559 20 C 7.374191 4.107457 2.352176 4.144209 4.592584 21 C 5.820721 3.389059 5.775600 4.225185 1.341384 22 C 1.715217 6.012927 10.130343 5.046724 5.833807 23 C 7.481083 3.588159 1.340464 4.991878 4.852121 24 C 3.980968 7.643075 11.097082 5.128712 6.702768 25 C 7.009255 5.000037 6.173363 4.079738 2.086802 26 C 4.698244 8.733445 12.402020 6.498180 7.844989 27 C 4.972982 8.059248 11.025351 4.852685 6.795154 28 C 6.073532 10.008654 13.503764 7.428569 8.890121 29 C 6.290370 9.424203 12.245812 6.035274 7.975771 30 C 6.755828 10.317446 13.431764 7.228525 8.947090 31 C 8.189494 11.716389 14.696827 8.467699 10.209104 32 H 2.789253 2.387620 6.069607 3.304502 4.041604 33 H 3.266077 3.868806 7.410726 2.536898 2.078902 34 H 3.218250 2.282878 6.428942 3.350313 2.061191 35 H 4.400729 4.967914 6.900660 2.509853 5.192262 36 H 4.818382 3.950827 5.428174 3.122454 5.134175 37 H 3.891537 4.674735 7.063040 3.837429 5.915725 38 H 5.159548 4.537275 6.319373 0.973350 2.547307 39 H 6.419171 4.489492 4.494618 2.348395 3.908850 40 H 6.954861 2.580167 2.608440 5.832431 4.986911 41 H 8.326435 5.190380 2.590350 4.773606 5.422999 42 H 5.678547 2.971342 5.834159 4.872721 2.128557 43 H 2.451322 6.819954 11.090698 6.078819 6.631662 44 H 7.964984 5.999100 6.591424 4.682895 3.127575 45 H 4.423837 8.706723 12.639705 6.987895 8.074151 46 H 4.905134 7.435429 10.099005 3.924623 6.123415 47 H 6.774301 10.870424 14.500230 8.468475 9.802931 48 H 7.116545 9.901830 12.364763 6.203297 8.291453 6 7 8 9 10 6 N 0.000000 7 N 5.225874 0.000000 8 N 7.050948 2.253729 0.000000 9 N 7.614984 10.962669 13.054548 0.000000 10 C 3.213159 2.969867 4.412008 10.375834 0.000000 11 C 2.488391 4.469012 5.834493 10.047300 1.555552 12 C 3.592369 2.427823 3.601622 10.462388 1.547728 13 C 4.647825 3.293965 4.151119 11.798478 1.531824 14 C 2.992654 5.403289 6.895970 10.063502 2.546876 15 C 1.296412 4.946099 6.476977 8.869557 2.534520 16 C 5.515013 4.082952 4.243999 12.912429 2.561572 17 C 5.450020 3.618406 4.524890 12.160291 2.551367 18 C 1.380677 6.099509 7.854538 6.862603 4.405371 19 C 6.840353 4.972960 4.703206 14.202087 3.854631 20 C 6.787288 4.587306 4.959308 13.510437 3.842506 21 C 6.102744 2.198893 1.322927 12.521067 3.526209 22 C 2.315838 6.493853 7.949684 7.761666 4.760348 23 C 7.360945 5.157703 5.021995 14.446154 4.320736 24 C 2.460718 6.876599 8.793697 5.387720 5.527517 25 C 6.533277 1.321987 1.355548 12.115357 4.072725 26 C 3.739938 8.074357 9.904323 4.831552 6.815870 27 C 2.842284 6.701490 8.799394 4.832192 5.590227 28 C 4.878188 8.967274 10.885872 3.509130 7.921983 29 C 4.226582 7.749202 9.887686 3.508719 6.891358 30 C 5.071182 8.820888 10.877331 2.595980 7.953429 31 C 6.475105 9.980665 12.062874 1.158064 9.283656 32 H 3.328745 4.933557 5.913555 10.941458 2.140781 33 H 3.036739 2.721243 4.204775 9.492202 2.159783 34 H 3.998556 3.302576 3.914423 11.070230 2.200620 35 H 2.752497 5.337571 7.093776 9.273290 2.810084 36 H 4.032742 5.492422 6.787073 11.026175 2.769337 37 H 3.215048 6.409242 7.848716 10.085234 3.494375 38 H 3.798853 2.054859 4.152341 9.743708 1.936767 39 H 5.212550 3.575178 4.906259 11.446209 2.725263 40 H 7.583431 5.776980 5.185629 15.052835 4.715123 41 H 7.523159 5.201520 5.603489 13.908911 4.717988 42 H 6.402553 3.226334 2.155261 13.076937 3.916715 43 H 3.358764 7.324512 8.677441 7.724787 5.770806 44 H 7.266231 2.101917 2.151048 12.364409 4.910842 45 H 4.092568 8.464791 10.136901 5.635981 7.100514 46 H 2.470135 5.936626 8.096349 5.651318 4.807442 47 H 5.842891 9.923975 11.780444 3.489070 8.902917 48 H 4.861856 7.898073 10.099385 3.487736 7.226016 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059521 0.000000 15 C 1.507560 2.889845 3.861828 2.489957 0.000000 16 C 3.167084 3.065024 1.393661 3.839918 4.494279 17 C 3.548890 3.660679 1.395495 3.583532 4.888894 18 C 3.671031 4.426051 5.880670 4.269968 2.216375 19 C 4.441251 4.372684 2.449622 4.853332 5.829659 20 C 4.723396 4.816135 2.436818 4.643009 6.145138 21 C 4.797959 2.527898 3.431231 6.002882 5.394387 22 C 3.914093 4.506849 6.162543 4.777028 2.434704 23 C 5.056934 5.074041 2.788912 5.161399 6.512906 24 C 4.940221 5.573951 7.020009 5.312588 3.585404 25 C 5.598256 3.473945 4.010405 6.516042 6.180357 26 C 6.159377 6.719123 8.317384 6.569568 4.720264 27 C 5.225675 5.826523 7.025383 5.365132 4.128030 28 C 7.354590 7.858920 9.422854 7.643912 5.971500 29 C 6.589080 7.108336 8.299668 6.632226 5.513670 30 C 7.537821 8.027490 9.414131 7.669847 6.301562 31 C 8.921741 9.365524 10.722732 8.981864 7.721683 32 H 1.094982 2.806175 2.643839 2.158786 2.117140 33 H 2.859314 1.092719 3.455257 4.190195 2.642758 34 H 2.721735 1.089870 2.897505 4.203613 3.034227 35 H 2.160695 4.172799 3.509404 1.090494 2.738303 36 H 2.170084 4.239827 2.690729 1.092343 3.443631 37 H 2.162210 4.697339 4.009988 1.092015 2.722320 38 H 3.227619 2.450273 2.685501 3.766772 3.750392 39 H 3.735661 3.917093 2.133652 3.578345 4.908650 40 H 5.159248 5.044453 3.426079 5.644765 6.480117 41 H 5.604429 5.735435 3.423563 5.339634 6.999260 42 H 4.942157 2.860752 3.752355 6.229806 5.529361 43 H 4.948823 5.364546 7.159261 5.825707 3.494257 44 H 6.457689 4.457046 4.797596 7.243228 7.037843 45 H 6.334159 6.888856 8.583800 6.863603 4.839090 46 H 4.581573 5.217796 6.174405 4.623690 3.728507 47 H 8.291674 8.766745 10.410581 8.612636 6.866393 48 H 7.060890 7.545659 8.551017 6.972869 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634777 6.767560 0.000000 19 C 1.383907 2.789598 7.992094 0.000000 20 C 2.756229 1.392130 8.107008 2.428115 0.000000 21 C 3.402641 4.184913 6.871051 4.129602 4.804690 22 C 6.652755 7.247260 1.368387 8.008420 8.521722 23 C 2.362364 2.386021 8.617317 1.386672 1.385383 24 C 7.911404 7.745878 1.475047 9.258590 9.117032 25 C 4.534746 4.152879 7.385243 5.131168 4.785233 26 C 9.126260 9.106663 2.508024 10.487701 10.473748 27 C 8.100018 7.516498 2.484482 9.396014 8.888734 28 C 10.322344 10.101153 3.778898 11.675165 11.479564 29 C 9.423554 8.688073 3.763899 10.701177 10.047577 30 C 10.454794 9.913679 4.266649 11.771448 11.286295 31 C 11.808805 11.139391 5.704548 13.109992 12.500610 32 H 2.766071 3.847352 4.314957 3.986229 4.812340 33 H 4.123163 4.470969 3.661004 5.449162 5.722549 34 H 2.941937 4.209916 4.682374 4.229711 5.209680 35 H 4.550442 3.773952 4.072070 5.566411 4.932712 36 H 3.379825 2.959404 5.335499 4.154877 3.803472 37 H 4.573624 4.590050 4.289800 5.531360 5.540830 38 H 3.962451 2.850664 4.918430 5.012223 4.164722 39 H 3.355144 1.083636 6.547203 3.873198 2.148269 40 H 2.153577 3.872235 8.656947 1.082684 3.413447 41 H 3.839271 2.167378 8.869559 3.400619 1.083205 42 H 3.336216 4.693535 7.096366 3.998105 5.204777 43 H 7.568381 8.282364 2.213758 8.915562 9.545272 44 H 5.408971 4.672115 8.125673 5.877825 5.187711 45 H 9.249595 9.498260 2.735426 10.614446 10.840276 46 H 7.331520 6.551555 2.673655 8.582550 7.912751 47 H 11.258267 11.134493 4.655108 12.620050 12.511608 48 H 9.762790 8.772008 4.633949 10.984692 10.096543 21 22 23 24 25 21 C 0.000000 22 C 6.838772 0.000000 23 C 4.756452 8.826551 0.000000 24 C 7.935939 2.536606 9.768553 0.000000 25 C 2.091641 7.702867 5.217603 8.163986 0.000000 26 C 9.019604 3.022337 11.072348 1.401398 9.329256 27 C 8.102190 3.766834 9.714429 1.400883 7.982237 28 C 10.096197 4.404154 12.175172 2.421992 10.203739 29 C 9.283180 4.948127 10.949272 2.422092 8.983921 30 C 10.214342 5.202875 12.118764 2.791740 10.045973 31 C 11.476811 6.616593 13.395770 4.229655 11.165099 32 H 4.769662 4.230352 4.839214 5.697246 5.924822 33 H 3.245549 3.817816 6.101952 4.694151 3.888760 34 H 2.642637 4.446209 5.187803 5.973783 4.134746 35 H 6.321493 4.870490 5.692981 4.864240 6.511057 36 H 5.984290 5.798386 4.301790 6.375712 6.461958 37 H 6.875051 4.677484 5.930376 5.330665 7.535843 38 H 3.770740 5.622579 5.056349 5.623928 3.250721 39 H 4.679968 7.217283 3.372181 7.354284 4.237092 40 H 4.581990 8.525217 2.163095 9.987336 5.830078 41 H 5.641279 9.388978 2.141594 9.781063 5.299150 42 H 1.081186 6.863194 4.882339 8.275290 3.152559 43 H 7.558634 1.079931 9.797247 2.941660 8.489002 44 H 3.136003 8.552046 5.751037 8.775858 1.080514 45 H 9.163818 2.726648 11.317422 2.162043 9.695356 46 H 7.457071 4.031383 8.803735 2.146765 7.220749 47 H 10.970464 5.067831 13.169758 3.406303 11.140335 48 H 9.612577 5.890392 11.101036 3.406751 9.088411 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805413 6.152854 8.075671 7.531881 8.391886 33 H 5.793943 4.974022 6.893687 6.218424 7.075068 34 H 7.004444 6.441782 8.237004 7.763127 8.570170 35 H 6.184703 4.663350 7.125248 5.846764 6.979260 36 H 7.651419 6.350113 8.709238 7.585758 8.679480 37 H 6.461356 5.534599 7.555044 6.775384 7.690681 38 H 6.962717 5.268637 7.825773 6.358750 7.562024 39 H 8.745074 6.945781 9.631636 8.025427 9.311117 40 H 11.158238 10.231458 12.394065 11.563458 12.578617 41 H 11.162335 9.422307 12.094425 10.502087 11.793542 42 H 9.289202 8.602830 10.445376 9.838481 10.693786 43 H 2.915830 4.304332 4.246504 5.302460 5.276729 44 H 9.947858 8.450124 10.721544 9.342892 10.443865 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400766 3.328660 0.000000 34 H 9.948902 2.561726 1.782501 0.000000 35 H 8.227839 3.061641 4.270737 4.700121 0.000000 36 H 9.964101 2.502125 4.748380 4.521425 1.777446 37 H 9.003280 2.487970 4.909414 4.831385 1.774742 38 H 8.742589 4.038741 2.568725 3.507331 3.451256 39 H 10.468111 4.301938 4.513875 4.670643 3.444755 40 H 13.943655 4.520841 6.127501 4.696107 6.452399 41 H 12.943722 5.786624 6.577096 6.217064 5.484004 42 H 12.002932 4.678411 3.636183 2.534510 6.707350 43 H 6.618758 5.166374 4.632636 5.208047 5.933091 44 H 11.474910 6.864971 4.778421 5.186550 7.124952 45 H 4.587305 6.825600 5.997867 7.008137 6.640110 46 H 4.600528 5.593204 4.470886 5.942148 3.822985 47 H 2.674482 8.950907 7.788102 9.076875 8.139961 48 H 2.673190 8.068387 6.704338 8.303118 6.075099 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964518 4.801579 0.000000 39 H 3.097187 4.633671 2.389004 0.000000 40 H 4.973735 6.199905 5.988065 4.955817 0.000000 41 H 4.461136 6.230684 4.723855 2.501635 4.297755 42 H 6.204843 6.991393 4.582114 5.345939 4.213276 43 H 6.842571 5.654555 6.600941 8.272242 9.366252 44 H 7.148845 8.296952 3.767703 4.597812 6.605411 45 H 7.951040 6.661122 7.482487 9.248836 11.197175 46 H 5.534226 4.945400 4.347672 5.924020 9.469615 47 H 9.689442 8.460540 8.859906 10.691188 13.301831 48 H 7.841351 7.199116 6.451497 8.004103 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127549 0.000000 43 H 10.431394 7.514548 0.000000 44 H 5.501839 4.169017 9.341495 0.000000 45 H 11.600512 9.311696 2.266639 10.393265 0.000000 46 H 8.400502 8.025030 4.774355 7.656996 4.295509 47 H 13.147526 11.272855 4.702305 11.668651 2.461120 48 H 10.446444 10.258335 6.322359 9.332920 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off 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 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905251760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000972 -0.000003191 -0.000001867 2 9 0.000000580 -0.000002443 -0.000000027 3 9 -0.000000301 0.000001284 0.000000707 4 8 -0.000000334 0.000001375 0.000000693 5 7 0.000000205 -0.000001333 0.000003519 6 7 -0.000000019 -0.000000226 -0.000001659 7 7 0.000000037 0.000000549 0.000004215 8 7 -0.000000088 -0.000001552 0.000005249 9 7 -0.000000676 0.000002664 -0.000001152 10 6 -0.000000183 0.000000072 0.000000189 11 6 0.000000194 -0.000000492 -0.000001611 12 6 0.000000190 -0.000001455 0.000001440 13 6 0.000000018 0.000000337 0.000000453 14 6 -0.000000030 0.000001107 -0.000002688 15 6 0.000000628 -0.000000989 -0.000001763 16 6 0.000000013 -0.000000855 0.000000011 17 6 -0.000000370 0.000001920 0.000000773 18 6 0.000000080 -0.000001219 -0.000001760 19 6 0.000000212 -0.000000624 0.000000340 20 6 -0.000000587 0.000002265 0.000000801 21 6 -0.000000063 -0.000001791 0.000003579 22 6 0.000000604 -0.000002745 -0.000001814 23 6 -0.000000261 0.000000961 0.000000714 24 6 0.000000302 -0.000000276 -0.000001655 25 6 -0.000000647 0.000000188 0.000005247 26 6 0.000000483 -0.000001121 -0.000002006 27 6 -0.000000221 0.000001352 -0.000001206 28 6 0.000000149 -0.000000429 -0.000001825 29 6 -0.000000547 0.000002127 -0.000001133 30 6 -0.000000398 0.000001193 -0.000001287 31 6 0.000000119 0.000002253 -0.000001521 32 1 0.000000398 -0.000001457 -0.000001857 33 1 0.000000249 -0.000001444 0.000001564 34 1 0.000000508 -0.000002555 0.000001085 35 1 -0.000000300 0.000001982 -0.000002377 36 1 -0.000000169 0.000001478 -0.000002675 37 1 0.000000097 0.000000646 -0.000004009 38 1 -0.000000442 0.000001534 0.000001901 39 1 -0.000000706 0.000002944 0.000000829 40 1 0.000000331 -0.000001602 0.000000098 41 1 -0.000000813 0.000003505 0.000001034 42 1 0.000000487 -0.000003188 0.000003424 43 1 0.000000891 -0.000003744 -0.000002095 44 1 -0.000000581 0.000001027 0.000006267 45 1 0.000000658 -0.000002350 -0.000002481 46 1 -0.000000365 0.000001936 -0.000000777 47 1 0.000000359 -0.000000970 -0.000002277 48 1 -0.000000666 0.000003350 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006267 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000588 RMS 0.000000129 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 1.82D-11 DEPred=-1.02D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.61722354D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20930 0.79070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 0.00000 3.29657 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 -0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94888 0.00000 -0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 0.00000 1.91130 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 -0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 -0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09396 -0.00000 -0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 -0.00000 0.00000 -2.90087 D6 -0.82201 0.00000 0.00001 -0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 0.00000 1.29999 D8 3.02900 -0.00000 -0.00001 -0.00000 -0.00001 3.02899 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00001 0.00000 -0.00001 -1.01976 D11 1.05772 -0.00000 -0.00001 0.00000 -0.00001 1.05771 D12 3.12698 -0.00000 -0.00001 0.00000 -0.00001 3.12697 D13 1.96674 -0.00000 -0.00002 -0.00000 -0.00002 1.96672 D14 -2.23898 -0.00000 -0.00002 -0.00000 -0.00002 -2.23900 D15 -0.16972 -0.00000 -0.00002 -0.00000 -0.00002 -0.16974 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00001 0.00000 0.00001 -3.01911 D19 0.12973 0.00000 0.00001 0.00000 0.00001 0.12975 D20 -0.00441 0.00000 -0.00000 0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D22 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 -0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 -0.00001 0.00000 -0.00001 1.22383 D32 -3.00988 -0.00000 -0.00000 -0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00001 -0.00000 -0.00001 -2.99580 D34 -0.84226 -0.00000 -0.00001 0.00000 -0.00001 -0.84226 D35 1.20722 -0.00000 -0.00000 0.00000 -0.00000 1.20721 D36 1.16424 0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00001 -2.96541 D38 -0.91593 0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 -0.00000 1.25926 D48 -3.04298 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09975 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18183 -0.00000 -0.00000 -0.00000 -0.00000 1.18183 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93699 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20574 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 -0.00000 0.00000 -0.00000 -1.28325 D65 -2.25644 -0.00000 -0.00000 0.00000 -0.00000 -2.25644 D66 0.88160 -0.00000 -0.00000 0.00000 -0.00000 0.88160 D67 -0.17300 -0.00000 -0.00000 0.00000 -0.00000 -0.17300 D68 2.96505 -0.00000 -0.00000 0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13514 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00709 0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 -0.00000 0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 -0.00000 -0.00000 -0.00000 0.18416 D91 0.19220 -0.00000 -0.00000 -0.00000 -0.00000 0.19219 D92 -2.94933 -0.00000 -0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.060513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758476 -1.549785 2.613151 2 9 0 -3.555804 -0.925768 1.739886 3 9 0 -6.938359 -0.987066 -1.492546 4 8 0 -0.783355 0.307705 -1.220978 5 7 0 -2.204878 2.004742 0.785052 6 7 0 1.569470 -1.036509 0.238545 7 7 0 -1.995508 2.742851 -0.324613 8 7 0 -3.831037 3.466092 0.764907 9 7 0 8.697601 0.778810 -1.731825 10 6 0 -1.506805 -0.179106 -0.116120 11 6 0 -0.867426 -1.537322 0.291541 12 6 0 -1.388666 0.834266 1.047746 13 6 0 -2.976219 -0.397399 -0.489826 14 6 0 -0.783729 -2.490952 -0.902952 15 6 0 0.499030 -1.348840 0.899823 16 6 0 -3.934697 -0.765124 0.452717 17 6 0 -3.419997 -0.236721 -1.803085 18 6 0 2.669529 -0.932286 1.066359 19 6 0 -5.270007 -0.969412 0.152032 20 6 0 -4.751637 -0.432642 -2.158577 21 6 0 -3.307915 2.438382 1.413207 22 6 0 2.416818 -1.173177 2.389458 23 6 0 -5.651482 -0.795728 -1.169773 24 6 0 3.974360 -0.574138 0.479068 25 6 0 -2.994490 3.608088 -0.292230 26 6 0 5.158467 -0.666099 1.222944 27 6 0 4.034977 -0.132615 -0.849034 28 6 0 6.375827 -0.316982 0.660370 29 6 0 5.247861 0.217513 -1.423040 30 6 0 6.421631 0.126974 -0.666846 31 6 0 7.682348 0.488019 -1.256626 32 1 0 -1.519064 -1.968856 1.058439 33 1 0 -0.344493 1.144783 1.133285 34 1 0 -1.720147 0.407366 1.994157 35 1 0 -0.125941 -2.073310 -1.665886 36 1 0 -1.773978 -2.651239 -1.335302 37 1 0 -0.383426 -3.454993 -0.582206 38 1 0 -1.027231 1.242318 -1.341122 39 1 0 -2.694804 0.040869 -2.558932 40 1 0 -5.980316 -1.250618 0.919228 41 1 0 -5.092964 -0.308929 -3.179128 42 1 0 -3.676099 1.985255 2.323196 43 1 0 3.096197 -1.142922 3.228374 44 1 0 -3.115921 4.364878 -1.053829 45 1 0 5.135624 -1.024034 2.246409 46 1 0 3.118266 -0.065531 -1.422778 47 1 0 7.289898 -0.391355 1.238477 48 1 0 5.291613 0.561360 -2.450342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445785 0.000000 3 F 8.741548 4.679107 0.000000 4 O 4.530790 4.239651 6.295574 0.000000 5 N 4.975749 3.365204 6.045180 2.987444 0.000000 6 N 2.561234 5.341791 8.682297 3.077809 4.877867 7 N 5.885713 4.489481 6.301438 2.864039 1.349073 8 N 7.045471 4.507191 5.880660 4.817417 2.186399 9 N 9.345099 12.849292 15.737179 9.506389 11.256182 10 C 3.802523 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114334 6.351533 2.387238 3.818187 12 C 3.569932 2.876329 6.369413 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826758 14 C 3.953122 4.137486 6.363078 2.816668 5.008022 15 C 1.744472 4.162496 7.821065 2.981015 4.309386 16 C 5.225805 1.351358 3.585428 3.726013 3.282510 17 C 6.219881 3.611906 3.610861 2.754474 3.633060 18 C 2.534955 6.261666 9.942963 4.323413 5.697817 19 C 6.537320 2.337022 2.342722 4.862739 4.317559 20 C 7.374195 4.107457 2.352177 4.144209 4.592578 21 C 5.820729 3.389052 5.775571 4.225177 1.341384 22 C 1.715217 6.012934 10.130347 5.046719 5.833813 23 C 7.481089 3.588160 1.340464 4.991878 4.852118 24 C 3.980968 7.643081 11.097081 5.128710 6.702779 25 C 7.009255 5.000042 6.173354 4.079733 2.086802 26 C 4.698244 8.733452 12.402020 6.498177 7.844998 27 C 4.972982 8.059253 11.025348 4.852685 6.795170 28 C 6.073532 10.008660 13.503763 7.428566 8.890133 29 C 6.290370 9.424209 12.245807 6.035274 7.975788 30 C 6.755828 10.317453 13.431760 7.228523 8.947105 31 C 8.189494 11.716396 14.696822 8.467698 10.209120 32 H 2.789254 2.387617 6.069612 3.304503 4.041604 33 H 3.266074 3.868807 7.410724 2.536898 2.078901 34 H 3.218255 2.282880 6.428940 3.350314 2.061191 35 H 4.400730 4.967906 6.900653 2.509854 5.192262 36 H 4.818383 3.950814 5.428169 3.122459 5.134173 37 H 3.891538 4.674727 7.063039 3.837430 5.915724 38 H 5.159541 4.537278 6.319376 0.973350 2.547305 39 H 6.419172 4.489492 4.494617 2.348395 3.908843 40 H 6.954868 2.580167 2.608440 5.832431 4.986913 41 H 8.326438 5.190380 2.590350 4.773606 5.422992 42 H 5.678560 2.971326 5.834116 4.872711 2.128557 43 H 2.451321 6.819962 11.090703 6.078814 6.631667 44 H 7.964982 5.999106 6.591419 4.682890 3.127575 45 H 4.423837 8.706730 12.639707 6.987890 8.074157 46 H 4.905135 7.435433 10.099000 3.924625 6.123432 47 H 6.774301 10.870431 14.500229 8.468472 9.802941 48 H 7.116546 9.901836 12.364757 6.203299 8.291472 6 7 8 9 10 6 N 0.000000 7 N 5.225876 0.000000 8 N 7.050954 2.253730 0.000000 9 N 7.614984 10.962677 13.054575 0.000000 10 C 3.213160 2.969871 4.411998 10.375838 0.000000 11 C 2.488391 4.469015 5.834485 10.047299 1.555552 12 C 3.592378 2.427822 3.601622 10.462403 1.547728 13 C 4.647825 3.293973 4.151100 11.798479 1.531824 14 C 2.992652 5.403293 6.895956 10.063498 2.546876 15 C 1.296412 4.946099 6.476978 8.869557 2.534520 16 C 5.515014 4.082962 4.243983 12.912432 2.561572 17 C 5.450018 3.618410 4.524860 12.160287 2.551367 18 C 1.380677 6.099509 7.854551 6.862604 4.405372 19 C 6.840354 4.972970 4.703185 14.202087 3.854631 20 C 6.787286 4.587311 4.959273 13.510431 3.842506 21 C 6.102753 2.198893 1.322927 12.521095 3.526199 22 C 2.315838 6.493850 7.949697 7.761666 4.760348 23 C 7.360944 5.157711 5.021963 14.446151 4.320736 24 C 2.460718 6.876602 8.793713 5.387720 5.527520 25 C 6.533279 1.321987 1.355548 12.115372 4.072722 26 C 3.739939 8.074356 9.904341 4.831552 6.815871 27 C 2.842283 6.701498 8.799413 4.832192 5.590230 28 C 4.878188 8.967275 10.885893 3.509130 7.921984 29 C 4.226582 7.749211 9.887708 3.508719 6.891361 30 C 5.071182 8.820894 10.877353 2.595980 7.953432 31 C 6.475105 9.980672 12.062899 1.158064 9.283660 32 H 3.328745 4.933560 5.913547 10.941457 2.140781 33 H 3.036750 2.721239 4.204779 9.492220 2.159783 34 H 3.998566 3.302576 3.914424 11.070248 2.200621 35 H 2.752495 5.337574 7.093762 9.273286 2.810084 36 H 4.032740 5.492428 6.787054 11.026171 2.769337 37 H 3.215044 6.409246 7.848704 10.085226 3.494375 38 H 3.798849 2.054860 4.152332 9.743708 1.936767 39 H 5.212548 3.575178 4.906229 11.446203 2.725263 40 H 7.583432 5.776991 5.185612 15.052837 4.715123 41 H 7.523157 5.201523 5.603450 13.908902 4.717988 42 H 6.402564 3.226334 2.155260 13.076971 3.916702 43 H 3.358764 7.324508 8.677456 7.724788 5.770807 44 H 7.266231 2.101917 2.151048 12.364420 4.910840 45 H 4.092569 8.464787 10.136917 5.635981 7.100514 46 H 2.470134 5.936638 8.096366 5.651318 4.807446 47 H 5.842891 9.923974 11.780465 3.489070 8.902919 48 H 4.861856 7.898086 10.099408 3.487736 7.226021 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059518 0.000000 15 C 1.507560 2.889849 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839912 4.494281 17 C 3.548892 3.660677 1.395495 3.583533 4.888895 18 C 3.671031 4.426059 5.880670 4.269966 2.216375 19 C 4.441250 4.372684 2.449622 4.853326 5.829661 20 C 4.723398 4.816133 2.436818 4.643009 6.145139 21 C 4.797952 2.527898 3.431211 6.002870 5.394390 22 C 3.914093 4.506854 6.162545 4.777028 2.434704 23 C 5.056935 5.074039 2.788912 5.161395 6.512907 24 C 4.940221 5.573962 7.020010 5.312585 3.585404 25 C 5.598253 3.473945 4.010400 6.516037 6.180357 26 C 6.159377 6.719132 8.317385 6.569567 4.720264 27 C 5.225674 5.826537 7.025383 5.365127 4.128030 28 C 7.354590 7.858931 9.422854 7.643910 5.971500 29 C 6.589080 7.108351 8.299668 6.632220 5.513670 30 C 7.537820 8.027504 9.414132 7.669842 6.301562 31 C 8.921741 9.365538 10.722732 8.981860 7.721683 32 H 1.094982 2.806173 2.643842 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190197 2.642762 34 H 2.721736 1.089870 2.897505 4.203613 3.034233 35 H 2.160695 4.172801 3.509398 1.090494 2.738304 36 H 2.170084 4.239826 2.690726 1.092343 3.443631 37 H 2.162210 4.697339 4.009986 1.092015 2.722320 38 H 3.227619 2.450272 2.685504 3.766774 3.750388 39 H 3.735664 3.917091 2.133652 3.578351 4.908651 40 H 5.159247 5.044453 3.426079 5.644757 6.480119 41 H 5.604432 5.735432 3.423563 5.339636 6.999261 42 H 4.942147 2.860752 3.752328 6.229788 5.529365 43 H 4.948823 5.364551 7.159263 5.825707 3.494256 44 H 6.457687 4.457045 4.797593 7.243224 7.037841 45 H 6.334160 6.888863 8.583801 6.863603 4.839090 46 H 4.581572 5.217812 6.174405 4.623683 3.728506 47 H 8.291674 8.766755 10.410582 8.612634 6.866393 48 H 7.060889 7.545676 8.551017 6.972862 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634780 6.767559 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402623 4.184886 6.871066 4.129580 4.804659 22 C 6.652760 7.247260 1.368387 8.008425 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911406 7.745876 1.475047 9.258592 9.117030 25 C 4.534746 4.152866 7.385247 5.131165 4.785219 26 C 9.126263 9.106660 2.508024 10.487703 10.473746 27 C 8.100020 7.516495 2.484482 9.396015 8.888730 28 C 10.322347 10.101150 3.778898 11.675167 11.479560 29 C 9.423556 8.688068 3.763899 10.701177 10.047571 30 C 10.454797 9.913675 4.266649 11.771449 11.286290 31 C 11.808808 11.139386 5.704548 13.109993 12.500605 32 H 2.766071 3.847357 4.314957 3.986231 4.812346 33 H 4.123164 4.470967 3.661014 5.449162 5.722547 34 H 2.941938 4.209915 4.682386 4.229710 5.209678 35 H 4.550434 3.773949 4.072069 5.566402 4.932708 36 H 3.379815 2.959408 5.335497 4.154867 3.803473 37 H 4.573618 4.590053 4.289797 5.531355 5.540832 38 H 3.962454 2.850666 4.918425 5.012226 4.164724 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336187 4.693501 7.096386 3.998068 5.204738 43 H 7.568386 8.282365 2.213758 8.915568 9.545273 44 H 5.408974 4.672104 8.125675 5.877826 5.187700 45 H 9.249598 9.498258 2.735426 10.614450 10.840276 46 H 7.331521 6.551552 2.673655 8.582550 7.912746 47 H 11.258270 11.134490 4.655109 12.620052 12.511604 48 H 9.762792 8.772003 4.633949 10.984691 10.096537 21 22 23 24 25 21 C 0.000000 22 C 6.838787 0.000000 23 C 4.756423 8.826555 0.000000 24 C 7.935958 2.536607 9.768553 0.000000 25 C 2.091641 7.702870 5.217594 8.163994 0.000000 26 C 9.019625 3.022337 11.072348 1.401398 9.329262 27 C 8.102211 3.766834 9.714427 1.400883 7.982249 28 C 10.096220 4.404154 12.175171 2.421992 10.203748 29 C 9.283203 4.948127 10.949269 2.422092 8.983935 30 C 10.214367 5.202875 12.118761 2.791740 10.045985 31 C 11.476838 6.616593 13.395767 4.229655 11.165113 32 H 4.769654 4.230353 4.839219 5.697246 5.924820 33 H 3.245555 3.817820 6.101950 4.694165 3.888760 34 H 2.642638 4.446219 5.187802 5.973798 4.134747 35 H 6.321482 4.870490 5.692974 4.864238 6.511051 36 H 5.984271 5.798386 4.301785 6.375710 6.461952 37 H 6.875041 4.677483 5.930374 5.330660 7.535838 38 H 3.770732 5.622572 5.056352 5.623924 3.250716 39 H 4.679942 7.217281 3.372181 7.354280 4.237075 40 H 4.581972 8.525223 2.163095 9.987339 5.830078 41 H 5.641246 9.388978 2.141594 9.781059 5.299132 42 H 1.081186 6.863216 4.882298 8.275315 3.152559 43 H 7.558652 1.079931 9.797251 2.941661 8.489006 44 H 3.136003 8.552046 5.751032 8.775862 1.080514 45 H 9.163836 2.726648 11.317424 2.162043 9.695359 46 H 7.457091 4.031384 8.803731 2.146765 7.220762 47 H 10.970487 5.067831 13.169757 3.406303 11.140343 48 H 9.612602 5.890393 11.101031 3.406751 9.088427 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531880 8.391885 33 H 5.793953 4.974041 6.893700 6.218444 7.075085 34 H 7.004458 6.441798 8.237018 7.763145 8.570187 35 H 6.184702 4.663345 7.125247 5.846759 6.979257 36 H 7.651418 6.350109 8.709236 7.585754 8.679476 37 H 6.461353 5.534590 7.555040 6.775375 7.690673 38 H 6.962711 5.268637 7.825769 6.358751 7.562022 39 H 8.745070 6.945776 9.631631 8.025421 9.311111 40 H 11.158243 10.231460 12.394069 11.563459 12.578619 41 H 11.162331 9.422300 12.094419 10.502078 11.793535 42 H 9.289230 8.602855 10.445406 9.838509 10.693816 43 H 2.915830 4.304333 4.246504 5.302461 5.276730 44 H 9.947860 8.450132 10.721548 9.342902 10.443873 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400784 3.328658 0.000000 34 H 9.948920 2.561725 1.782501 0.000000 35 H 8.227835 3.061641 4.270743 4.700123 0.000000 36 H 9.964097 2.502124 4.748382 4.521422 1.777446 37 H 9.003272 2.487970 4.909416 4.831386 1.774742 38 H 8.742589 4.038741 2.568722 3.507330 3.451258 39 H 10.468105 4.301945 4.513873 4.670642 3.444756 40 H 13.943657 4.520842 6.127501 4.696107 6.452390 41 H 12.943714 5.786631 6.577094 6.217061 5.484001 42 H 12.002965 4.678397 3.636191 2.534512 6.707335 43 H 6.618759 5.166374 4.632638 5.208057 5.933091 44 H 11.474920 6.864970 4.778420 5.186551 7.124947 45 H 4.587305 6.825601 5.997873 7.008147 6.640112 46 H 4.600529 5.593202 4.470908 5.942165 3.822977 47 H 2.674482 8.950907 7.788113 9.076889 8.139960 48 H 2.673190 8.068386 6.704361 8.303136 6.075093 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964524 4.801580 0.000000 39 H 3.097197 4.633677 2.389004 0.000000 40 H 4.973723 6.199899 5.988068 4.955817 0.000000 41 H 4.461141 6.230688 4.723856 2.501634 4.297755 42 H 6.204816 6.991377 4.582105 5.345909 4.213243 43 H 6.842570 5.654554 6.600933 8.272240 9.366261 44 H 7.148842 8.296948 3.767698 4.597796 6.605415 45 H 7.951041 6.661122 7.482480 9.248833 11.197181 46 H 5.534220 4.945388 4.347676 5.924015 9.469616 47 H 9.689441 8.460536 8.859901 10.691183 13.301835 48 H 7.841345 7.199104 6.451501 8.004097 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127508 0.000000 43 H 10.431394 7.514575 0.000000 44 H 5.501824 4.169017 9.341496 0.000000 45 H 11.600510 9.311722 2.266638 10.393264 0.000000 46 H 8.400494 8.025051 4.774356 7.657007 4.295509 47 H 13.147520 11.272887 4.702305 11.668654 2.461120 48 H 10.446434 10.258363 6.322360 9.332933 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907179973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 2631 2174. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000834 -0.000003165 -0.000001979 2 9 0.000000544 -0.000002422 -0.000000051 3 9 -0.000000307 0.000001281 0.000000716 4 8 -0.000000330 0.000001403 0.000000679 5 7 0.000000091 -0.000001210 0.000003199 6 7 0.000000079 -0.000000200 -0.000001575 7 7 -0.000000236 0.000000276 0.000003976 8 7 -0.000000042 -0.000001297 0.000005335 9 7 -0.000000562 0.000002728 -0.000001196 10 6 -0.000000044 0.000000024 0.000000269 11 6 0.000000191 -0.000000436 -0.000001552 12 6 0.000000227 -0.000001423 0.000001474 13 6 -0.000000073 0.000000356 0.000000395 14 6 -0.000000044 0.000001042 -0.000002718 15 6 0.000000424 -0.000001060 -0.000001700 16 6 0.000000099 -0.000000870 0.000000146 17 6 -0.000000436 0.000001918 0.000000718 18 6 0.000000280 -0.000001143 -0.000001735 19 6 0.000000124 -0.000000602 0.000000287 20 6 -0.000000557 0.000002251 0.000000821 21 6 0.000000121 -0.000001913 0.000003876 22 6 0.000000695 -0.000002766 -0.000001911 23 6 -0.000000235 0.000000979 0.000000657 24 6 0.000000219 -0.000000298 -0.000001658 25 6 -0.000000408 0.000000113 0.000005302 26 6 0.000000399 -0.000001132 -0.000002057 27 6 -0.000000225 0.000001333 -0.000001138 28 6 0.000000173 -0.000000380 -0.000001897 29 6 -0.000000454 0.000002113 -0.000001029 30 6 -0.000000235 0.000001260 -0.000001394 31 6 -0.000000226 0.000002128 -0.000001371 32 1 0.000000413 -0.000001437 -0.000001886 33 1 0.000000214 -0.000001431 0.000001592 34 1 0.000000487 -0.000002583 0.000001061 35 1 -0.000000285 0.000001998 -0.000002390 36 1 -0.000000159 0.000001474 -0.000002675 37 1 0.000000100 0.000000658 -0.000004016 38 1 -0.000000451 0.000001538 0.000001894 39 1 -0.000000683 0.000002906 0.000000853 40 1 0.000000338 -0.000001592 0.000000131 41 1 -0.000000810 0.000003484 0.000001051 42 1 0.000000455 -0.000003152 0.000003498 43 1 0.000000922 -0.000003732 -0.000002107 44 1 -0.000000603 0.000001024 0.000006256 45 1 0.000000660 -0.000002380 -0.000002483 46 1 -0.000000362 0.000001949 -0.000000781 47 1 0.000000356 -0.000000988 -0.000002283 48 1 -0.000000680 0.000003374 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000022 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -5.91D-12 DEPred=-5.06D-11 R= 1.17D-01 Trust test= 1.17D-01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-5.64365829D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29657 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56162 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00000 -2.90087 D6 -0.82200 0.00000 0.00000 0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02899 -0.00000 0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01976 -0.00000 0.00000 -0.00000 -0.00000 -1.01976 D11 1.05771 -0.00000 0.00000 -0.00001 -0.00001 1.05771 D12 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D13 1.96672 -0.00000 0.00000 -0.00001 -0.00001 1.96671 D14 -2.23900 -0.00000 0.00000 -0.00001 -0.00001 -2.23901 D15 -0.16974 -0.00000 0.00000 -0.00001 -0.00001 -0.16975 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00001 0.00001 -3.01911 D19 0.12975 0.00000 0.00000 0.00001 0.00001 0.12975 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 0.00000 -0.00000 -0.00000 1.22383 D32 -3.00988 0.00000 0.00000 -0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00000 -0.00000 -0.84226 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00000 -0.00000 0.09974 D50 1.18183 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28325 0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25644 0.00000 0.00000 -0.00000 -0.00000 -2.25644 D66 0.88160 -0.00000 0.00000 -0.00000 -0.00000 0.88160 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 -0.00000 -2.95749 D90 0.18416 0.00000 0.00000 -0.00000 -0.00000 0.18416 D91 0.19219 0.00000 0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 0.00000 0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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=-1.620247D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758479 -1.549782 2.613154 2 9 0 -3.555806 -0.925772 1.739885 3 9 0 -6.938355 -0.987065 -1.492552 4 8 0 -0.783353 0.307709 -1.220972 5 7 0 -2.204882 2.004743 0.785057 6 7 0 1.569471 -1.036507 0.238546 7 7 0 -1.995506 2.742855 -0.324605 8 7 0 -3.831050 3.466082 0.764899 9 7 0 8.697602 0.778803 -1.731832 10 6 0 -1.506804 -0.179103 -0.116116 11 6 0 -0.867425 -1.537320 0.291544 12 6 0 -1.388669 0.834268 1.047751 13 6 0 -2.976217 -0.397397 -0.489825 14 6 0 -0.783728 -2.490949 -0.902948 15 6 0 0.499031 -1.348837 0.899826 16 6 0 -3.934696 -0.765125 0.452716 17 6 0 -3.419994 -0.236716 -1.803084 18 6 0 2.669531 -0.932285 1.066359 19 6 0 -5.270006 -0.969414 0.152029 20 6 0 -4.751634 -0.432637 -2.158578 21 6 0 -3.307928 2.438374 1.413201 22 6 0 2.416821 -1.173175 2.389459 23 6 0 -5.651480 -0.795727 -1.169776 24 6 0 3.974362 -0.574139 0.479067 25 6 0 -2.994494 3.608086 -0.292229 26 6 0 5.158469 -0.666097 1.222943 27 6 0 4.034978 -0.132619 -0.849036 28 6 0 6.375829 -0.316982 0.660367 29 6 0 5.247862 0.217507 -1.423044 30 6 0 6.421632 0.126970 -0.666850 31 6 0 7.682349 0.488013 -1.256632 32 1 0 -1.519062 -1.968853 1.058443 33 1 0 -0.344496 1.144786 1.133292 34 1 0 -1.720151 0.407367 1.994161 35 1 0 -0.125941 -2.073307 -1.665883 36 1 0 -1.773978 -2.651236 -1.335298 37 1 0 -0.383425 -3.454991 -0.582203 38 1 0 -1.027228 1.242322 -1.341115 39 1 0 -2.694800 0.040877 -2.558929 40 1 0 -5.980316 -1.250622 0.919223 41 1 0 -5.092959 -0.308921 -3.179130 42 1 0 -3.676117 1.985243 2.323186 43 1 0 3.096200 -1.142920 3.228375 44 1 0 -3.115923 4.364878 -1.053828 45 1 0 5.135626 -1.024029 2.246409 46 1 0 3.118267 -0.065537 -1.422780 47 1 0 7.289900 -0.391353 1.238474 48 1 0 5.291614 0.561351 -2.450346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445789 0.000000 3 F 8.741552 4.679107 0.000000 4 O 4.530788 4.239651 6.295574 0.000000 5 N 4.975751 3.365205 6.045178 2.987443 0.000000 6 N 2.561234 5.341792 8.682296 3.077807 4.877870 7 N 5.885711 4.489485 6.301441 2.864040 1.349073 8 N 7.045475 4.507187 5.880642 4.817412 2.186399 9 N 9.345099 12.849296 15.737176 9.506389 11.256190 10 C 3.802523 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114333 6.351533 2.387238 3.818187 12 C 3.569933 2.876329 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137482 6.363076 2.816669 5.008022 15 C 1.744472 4.162498 7.821066 2.981013 4.309387 16 C 5.225808 1.351358 3.585428 3.726012 3.282511 17 C 6.219882 3.611906 3.610861 2.754474 3.633057 18 C 2.534955 6.261669 9.942963 4.323411 5.697821 19 C 6.537324 2.337022 2.342722 4.862739 4.317559 20 C 7.374197 4.107457 2.352176 4.144209 4.592575 21 C 5.820734 3.389048 5.775555 4.225172 1.341384 22 C 1.715217 6.012938 10.130349 5.046716 5.833816 23 C 7.481092 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643084 11.097080 5.128708 6.702784 25 C 7.009255 5.000043 6.173349 4.079730 2.086802 26 C 4.698244 8.733455 12.402019 6.498174 7.845002 27 C 4.972983 8.059256 11.025345 4.852684 6.795177 28 C 6.073532 10.008664 13.503762 7.428564 8.890138 29 C 6.290370 9.424212 12.245804 6.035273 7.975795 30 C 6.755828 10.317456 13.431758 7.228522 8.947111 31 C 8.189495 11.716400 14.696820 8.467697 10.209128 32 H 2.789255 2.387615 6.069614 3.304503 4.041603 33 H 3.266074 3.868808 7.410724 2.536898 2.078901 34 H 3.218259 2.282880 6.428939 3.350314 2.061191 35 H 4.400731 4.967903 6.900649 2.509855 5.192262 36 H 4.818383 3.950808 5.428166 3.122462 5.134172 37 H 3.891538 4.674723 7.063037 3.837431 5.915724 38 H 5.159538 4.537279 6.319377 0.973350 2.547304 39 H 6.419172 4.489492 4.494617 2.348395 3.908840 40 H 6.954873 2.580167 2.608440 5.832431 4.986913 41 H 8.326440 5.190380 2.590350 4.773606 5.422988 42 H 5.678567 2.971316 5.834095 4.872705 2.128557 43 H 2.451321 6.819966 11.090705 6.078811 6.631671 44 H 7.964982 5.999108 6.591415 4.682887 3.127576 45 H 4.423837 8.706733 12.639708 6.987888 8.074160 46 H 4.905135 7.435435 10.098997 3.924625 6.123440 47 H 6.774301 10.870434 14.500228 8.468470 9.802946 48 H 7.116546 9.901838 12.364753 6.203299 8.291481 6 7 8 9 10 6 N 0.000000 7 N 5.225877 0.000000 8 N 7.050957 2.253730 0.000000 9 N 7.614985 10.962680 13.054588 0.000000 10 C 3.213160 2.969872 4.411993 10.375839 0.000000 11 C 2.488390 4.469016 5.834481 10.047299 1.555552 12 C 3.592381 2.427822 3.601622 10.462410 1.547728 13 C 4.647824 3.293976 4.151089 11.798478 1.531824 14 C 2.992651 5.403295 6.895948 10.063496 2.546876 15 C 1.296412 4.946099 6.476979 8.869557 2.534520 16 C 5.515014 4.082966 4.243974 12.912433 2.561572 17 C 5.450017 3.618412 4.524844 12.160284 2.551367 18 C 1.380677 6.099509 7.854557 6.862604 4.405373 19 C 6.840354 4.972974 4.703172 14.202087 3.854631 20 C 6.787285 4.587313 4.959254 13.510427 3.842506 21 C 6.102757 2.198893 1.322927 12.521109 3.526194 22 C 2.315838 6.493849 7.949704 7.761667 4.760349 23 C 7.360943 5.157715 5.021947 14.446148 4.320736 24 C 2.460718 6.876603 8.793721 5.387720 5.527520 25 C 6.533280 1.321987 1.355548 12.115379 4.072719 26 C 3.739939 8.074356 9.904350 4.831552 6.815872 27 C 2.842283 6.701501 8.799422 4.832192 5.590232 28 C 4.878188 8.967276 10.885903 3.509130 7.921985 29 C 4.226581 7.749215 9.887718 3.508719 6.891363 30 C 5.071182 8.820896 10.877364 2.595980 7.953433 31 C 6.475106 9.980675 12.062911 1.158064 9.283661 32 H 3.328745 4.933561 5.913542 10.941457 2.140781 33 H 3.036755 2.721236 4.204782 9.492229 2.159783 34 H 3.998571 3.302576 3.914425 11.070256 2.200621 35 H 2.752495 5.337576 7.093755 9.273284 2.810083 36 H 4.032740 5.492431 6.787043 11.026169 2.769337 37 H 3.215042 6.409248 7.848697 10.085223 3.494375 38 H 3.798847 2.054861 4.152327 9.743707 1.936768 39 H 5.212546 3.575179 4.906213 11.446199 2.725264 40 H 7.583433 5.776996 5.185602 15.052838 4.715123 41 H 7.523156 5.201525 5.603430 13.908896 4.717988 42 H 6.402570 3.226334 2.155260 13.076988 3.916696 43 H 3.358764 7.324506 8.677466 7.724789 5.770807 44 H 7.266231 2.101917 2.151048 12.364425 4.910838 45 H 4.092570 8.464785 10.136925 5.635981 7.100514 46 H 2.470133 5.936643 8.096374 5.651319 4.807448 47 H 5.842891 9.923973 11.780475 3.489069 8.902919 48 H 4.861856 7.898092 10.099418 3.487737 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889851 3.861829 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839908 4.494282 17 C 3.548893 3.660676 1.395495 3.583533 4.888895 18 C 3.671031 4.426064 5.880671 4.269966 2.216375 19 C 4.441250 4.372684 2.449622 4.853322 5.829662 20 C 4.723399 4.816132 2.436818 4.643009 6.145140 21 C 4.797948 2.527898 3.431201 6.002863 5.394392 22 C 3.914093 4.506857 6.162546 4.777027 2.434704 23 C 5.056935 5.074039 2.788912 5.161393 6.512908 24 C 4.940221 5.573967 7.020010 5.312584 3.585404 25 C 5.598251 3.473945 4.010396 6.516034 6.180356 26 C 6.159378 6.719137 8.317385 6.569566 4.720265 27 C 5.225674 5.826544 7.025383 5.365124 4.128029 28 C 7.354590 7.858936 9.422854 7.643909 5.971500 29 C 6.589079 7.108358 8.299668 6.632218 5.513669 30 C 7.537820 8.027510 9.414131 7.669841 6.301562 31 C 8.921741 9.365545 10.722732 8.981858 7.721683 32 H 1.094982 2.806173 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642764 34 H 2.721737 1.089870 2.897505 4.203613 3.034237 35 H 2.160695 4.172802 3.509396 1.090494 2.738304 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722319 38 H 3.227619 2.450271 2.685505 3.766775 3.750385 39 H 3.735666 3.917090 2.133652 3.578353 4.908651 40 H 5.159246 5.044453 3.426079 5.644753 6.480120 41 H 5.604433 5.735431 3.423563 5.339636 6.999261 42 H 4.942142 2.860751 3.752314 6.229779 5.529368 43 H 4.948823 5.364554 7.159264 5.825707 3.494256 44 H 6.457685 4.457045 4.797591 7.243221 7.037840 45 H 6.334160 6.888865 8.583801 6.863604 4.839090 46 H 4.581571 5.217820 6.174405 4.623680 3.728506 47 H 8.291675 8.766760 10.410582 8.612634 6.866393 48 H 7.060889 7.545684 8.551016 6.972859 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767558 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402614 4.184872 6.871074 4.129568 4.804644 22 C 6.652763 7.247260 1.368387 8.008428 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745874 1.475047 9.258593 9.117028 25 C 4.534744 4.152858 7.385249 5.131162 4.785211 26 C 9.126265 9.106659 2.508024 10.487705 10.473744 27 C 8.100021 7.516492 2.484482 9.396015 8.888727 28 C 10.322349 10.101148 3.778898 11.675168 11.479558 29 C 9.423556 8.688065 3.763899 10.701177 10.047567 30 C 10.454798 9.913672 4.266649 11.771449 11.286287 31 C 11.808809 11.139383 5.704549 13.109993 12.500601 32 H 2.766072 3.847360 4.314957 3.986232 4.812349 33 H 4.123164 4.470966 3.661019 5.449162 5.722546 34 H 2.941938 4.209914 4.682392 4.229710 5.209677 35 H 4.550430 3.773947 4.072069 5.566398 4.932705 36 H 3.379810 2.959409 5.335497 4.154862 3.803473 37 H 4.573616 4.590054 4.289796 5.531352 5.540833 38 H 3.962455 2.850667 4.918422 5.012227 4.164725 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336172 4.693485 7.096396 3.998049 5.204718 43 H 7.568389 8.282365 2.213758 8.915572 9.545274 44 H 5.408973 4.672098 8.125675 5.877825 5.187694 45 H 9.249601 9.498257 2.735426 10.614452 10.840275 46 H 7.331521 6.551549 2.673655 8.582549 7.912743 47 H 11.258272 11.134488 4.655109 12.620054 12.511602 48 H 9.762792 8.771999 4.633949 10.984690 10.096532 21 22 23 24 25 21 C 0.000000 22 C 6.838795 0.000000 23 C 4.756408 8.826557 0.000000 24 C 7.935968 2.536607 9.768552 0.000000 25 C 2.091641 7.702872 5.217589 8.163997 0.000000 26 C 9.019635 3.022337 11.072348 1.401398 9.329265 27 C 8.102221 3.766834 9.714425 1.400883 7.982254 28 C 10.096232 4.404154 12.175171 2.421992 10.203752 29 C 9.283215 4.948128 10.949266 2.422092 8.983941 30 C 10.214379 5.202875 12.118759 2.791740 10.045991 31 C 11.476851 6.616594 13.395765 4.229656 11.165120 32 H 4.769649 4.230353 4.839221 5.697246 5.924818 33 H 3.245558 3.817822 6.101950 4.694171 3.888760 34 H 2.642639 4.446224 5.187801 5.973805 4.134747 35 H 6.321476 4.870490 5.692970 4.864237 6.511048 36 H 5.984262 5.798386 4.301782 6.375709 6.461948 37 H 6.875035 4.677482 5.930373 5.330658 7.535836 38 H 3.770728 5.622569 5.056353 5.623922 3.250713 39 H 4.679930 7.217281 3.372181 7.354277 4.237066 40 H 4.581961 8.525227 2.163095 9.987341 5.830077 41 H 5.641230 9.388978 2.141594 9.781056 5.299122 42 H 1.081186 6.863228 4.882277 8.275327 3.152559 43 H 7.558663 1.079931 9.797254 2.941661 8.489009 44 H 3.136003 8.552047 5.751029 8.775864 1.080514 45 H 9.163846 2.726648 11.317424 2.162044 9.695361 46 H 7.457100 4.031384 8.803729 2.146765 7.220768 47 H 10.970499 5.067831 13.169757 3.406303 11.140347 48 H 9.612613 5.890393 11.101028 3.406752 9.088434 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075671 7.531880 8.391885 33 H 5.793958 4.974051 6.893707 6.218454 7.075093 34 H 7.004464 6.441806 8.237025 7.763153 8.570194 35 H 6.184702 4.663342 7.125246 5.846756 6.979255 36 H 7.651418 6.350107 8.709235 7.585751 8.679474 37 H 6.461352 5.534586 7.555038 6.775371 7.690670 38 H 6.962708 5.268637 7.825766 6.358751 7.562020 39 H 8.745067 6.945772 9.631627 8.025417 9.311107 40 H 11.158245 10.231461 12.394071 11.563459 12.578620 41 H 11.162329 9.422296 12.094416 10.502073 11.793530 42 H 9.289244 8.602867 10.445422 9.838523 10.693831 43 H 2.915830 4.304334 4.246504 5.302462 5.276731 44 H 9.947861 8.450136 10.721550 9.342906 10.443877 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400793 3.328657 0.000000 34 H 9.948928 2.561724 1.782501 0.000000 35 H 8.227833 3.061641 4.270745 4.700124 0.000000 36 H 9.964095 2.502124 4.748383 4.521421 1.777446 37 H 9.003269 2.487970 4.909418 4.831386 1.774742 38 H 8.742588 4.038741 2.568721 3.507330 3.451259 39 H 10.468101 4.301948 4.513872 4.670641 3.444756 40 H 13.943658 4.520843 6.127501 4.696107 6.452386 41 H 12.943709 5.786634 6.577093 6.217060 5.483998 42 H 12.002981 4.678390 3.636195 2.534513 6.707328 43 H 6.618760 5.166374 4.632640 5.208062 5.933091 44 H 11.474924 6.864969 4.778420 5.186551 7.124943 45 H 4.587305 6.825601 5.997876 7.008152 6.640113 46 H 4.600529 5.593202 4.470919 5.942173 3.822973 47 H 2.674482 8.950907 7.788118 9.076896 8.139960 48 H 2.673191 8.068386 6.704371 8.303144 6.075089 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964526 4.801581 0.000000 39 H 3.097202 4.633680 2.389004 0.000000 40 H 4.973717 6.199895 5.988070 4.955817 0.000000 41 H 4.461142 6.230689 4.723857 2.501634 4.297755 42 H 6.204803 6.991369 4.582101 5.345895 4.213225 43 H 6.842570 5.654553 6.600930 8.272240 9.366266 44 H 7.148839 8.296946 3.767696 4.597788 6.605416 45 H 7.951041 6.661122 7.482476 9.248831 11.197184 46 H 5.534217 4.945383 4.347676 5.924011 9.469615 47 H 9.689440 8.460535 8.859898 10.691180 13.301838 48 H 7.841342 7.199099 6.451502 8.004092 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127487 0.000000 43 H 10.431395 7.514590 0.000000 44 H 5.501815 4.169017 9.341497 0.000000 45 H 11.600508 9.311736 2.266638 10.393264 0.000000 46 H 8.400490 8.025062 4.774357 7.657011 4.295509 47 H 13.147517 11.272903 4.702305 11.668656 2.461120 48 H 10.446428 10.258376 6.322361 9.332939 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5908537102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000754 -0.000003131 -0.000002018 2 9 0.000000517 -0.000002402 -0.000000094 3 9 -0.000000333 0.000001278 0.000000716 4 8 -0.000000340 0.000001415 0.000000672 5 7 0.000000025 -0.000001114 0.000003020 6 7 0.000000160 -0.000000190 -0.000001527 7 7 -0.000000401 0.000000111 0.000003916 8 7 -0.000000067 -0.000001139 0.000005356 9 7 -0.000000517 0.000002756 -0.000001216 10 6 0.000000013 -0.000000009 0.000000328 11 6 0.000000177 -0.000000420 -0.000001532 12 6 0.000000212 -0.000001376 0.000001500 13 6 -0.000000141 0.000000350 0.000000376 14 6 -0.000000053 0.000000997 -0.000002737 15 6 0.000000289 -0.000001119 -0.000001676 16 6 0.000000194 -0.000000871 0.000000207 17 6 -0.000000456 0.000001920 0.000000719 18 6 0.000000408 -0.000001094 -0.000001715 19 6 0.000000092 -0.000000592 0.000000282 20 6 -0.000000530 0.000002248 0.000000817 21 6 0.000000292 -0.000002038 0.000004044 22 6 0.000000742 -0.000002777 -0.000001991 23 6 -0.000000230 0.000000985 0.000000623 24 6 0.000000173 -0.000000307 -0.000001654 25 6 -0.000000271 0.000000086 0.000005318 26 6 0.000000319 -0.000001137 -0.000002091 27 6 -0.000000228 0.000001306 -0.000001062 28 6 0.000000185 -0.000000383 -0.000001860 29 6 -0.000000472 0.000002113 -0.000001019 30 6 -0.000000208 0.000001279 -0.000001420 31 6 -0.000000279 0.000002104 -0.000001352 32 1 0.000000431 -0.000001419 -0.000001910 33 1 0.000000198 -0.000001430 0.000001605 34 1 0.000000487 -0.000002594 0.000001033 35 1 -0.000000277 0.000002007 -0.000002397 36 1 -0.000000148 0.000001472 -0.000002671 37 1 0.000000106 0.000000660 -0.000004017 38 1 -0.000000452 0.000001540 0.000001887 39 1 -0.000000671 0.000002889 0.000000865 40 1 0.000000337 -0.000001590 0.000000152 41 1 -0.000000812 0.000003472 0.000001059 42 1 0.000000441 -0.000003125 0.000003522 43 1 0.000000937 -0.000003727 -0.000002114 44 1 -0.000000614 0.000001034 0.000006245 45 1 0.000000667 -0.000002391 -0.000002497 46 1 -0.000000356 0.000001958 -0.000000788 47 1 0.000000370 -0.000000991 -0.000002292 48 1 -0.000000671 0.000003387 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000043 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -4.55D-11 DEPred=-1.62D-12 R= 2.81D+01 Trust test= 2.81D+01 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-4.28417722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00001 -0.00001 -0.82201 D7 1.29999 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02898 0.00000 0.00000 0.00002 0.00002 3.02900 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00000 0.00002 0.00002 -1.01974 D11 1.05771 0.00000 0.00000 0.00002 0.00002 1.05772 D12 3.12697 0.00000 0.00000 0.00002 0.00002 3.12698 D13 1.96671 0.00000 0.00000 0.00004 0.00004 1.96674 D14 -2.23901 0.00000 0.00000 0.00004 0.00004 -2.23898 D15 -0.16975 0.00000 0.00000 0.00004 0.00004 -0.16972 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 -0.00000 0.00000 -0.00002 -0.00002 -3.01912 D19 0.12975 -0.00000 0.00000 -0.00002 -0.00002 0.12973 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22383 0.00000 0.00000 0.00001 0.00001 1.22384 D32 -3.00988 0.00000 0.00000 0.00001 0.00001 -3.00987 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84226 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16423 0.00000 0.00000 0.00001 0.00001 1.16424 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00001 0.00001 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18182 0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93699 D53 2.20573 0.00000 0.00000 0.00001 0.00001 2.20574 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00001 0.00001 -1.28325 D65 -2.25644 0.00000 0.00000 0.00000 0.00000 -2.25644 D66 0.88160 0.00000 0.00000 0.00001 0.00001 0.88160 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17299 D68 2.96504 0.00000 0.00000 0.00001 0.00001 2.96505 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00001 0.00001 -2.95749 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 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 0.000020 0.000004 NO Predicted change in Energy=-1.568167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758471 -1.549795 2.613146 2 9 0 -3.555802 -0.925755 1.739888 3 9 0 -6.938365 -0.987067 -1.492533 4 8 0 -0.783359 0.307695 -1.220991 5 7 0 -2.204869 2.004740 0.785043 6 7 0 1.569468 -1.036513 0.238542 7 7 0 -1.995513 2.742840 -0.324631 8 7 0 -3.831009 3.466111 0.764922 9 7 0 8.697598 0.778831 -1.731809 10 6 0 -1.506805 -0.179111 -0.116128 11 6 0 -0.867429 -1.537328 0.291533 12 6 0 -1.388658 0.834263 1.047734 13 6 0 -2.976221 -0.397402 -0.489828 14 6 0 -0.783731 -2.490958 -0.902958 15 6 0 0.499027 -1.348847 0.899818 16 6 0 -3.934697 -0.765118 0.452720 17 6 0 -3.420003 -0.236733 -1.803087 18 6 0 2.669526 -0.932290 1.066357 19 6 0 -5.270009 -0.969405 0.152041 20 6 0 -4.751645 -0.432653 -2.158574 21 6 0 -3.307887 2.438399 1.413218 22 6 0 2.416813 -1.173185 2.389456 23 6 0 -5.651488 -0.795730 -1.169765 24 6 0 3.974357 -0.574138 0.479070 25 6 0 -2.994483 3.608090 -0.292232 26 6 0 5.158463 -0.666103 1.222946 27 6 0 4.034974 -0.132605 -0.849029 28 6 0 6.375823 -0.316981 0.660376 29 6 0 5.247858 0.217527 -1.423031 30 6 0 6.421627 0.126985 -0.666836 31 6 0 7.682345 0.488035 -1.256613 32 1 0 -1.519068 -1.968860 1.058431 33 1 0 -0.344484 1.144777 1.133267 34 1 0 -1.720136 0.407366 1.994147 35 1 0 -0.125940 -2.073318 -1.665891 36 1 0 -1.773980 -2.651243 -1.335311 37 1 0 -0.383432 -3.455001 -0.582211 38 1 0 -1.027237 1.242307 -1.341139 39 1 0 -2.694811 0.040849 -2.558938 40 1 0 -5.980316 -1.250603 0.919240 41 1 0 -5.092974 -0.308947 -3.179125 42 1 0 -3.676058 1.985282 2.323218 43 1 0 3.096191 -1.142930 3.228373 44 1 0 -3.115921 4.364877 -1.053834 45 1 0 5.135618 -1.024046 2.246409 46 1 0 3.118264 -0.065518 -1.422773 47 1 0 7.289893 -0.391358 1.238483 48 1 0 5.291611 0.561382 -2.450330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445779 0.000000 3 F 8.741541 4.679107 0.000000 4 O 4.530796 4.239651 6.295574 0.000000 5 N 4.975748 3.365197 6.045184 2.987445 0.000000 6 N 2.561234 5.341788 8.682298 3.077811 4.877859 7 N 5.885718 4.489469 6.301428 2.864037 1.349073 8 N 7.045465 4.507192 5.880694 4.817429 2.186399 9 N 9.345099 12.849284 15.737185 9.506390 11.256163 10 C 3.802524 2.863680 5.661195 1.407507 2.463455 11 C 2.834359 3.114338 6.351531 2.387238 3.818186 12 C 3.569932 2.876326 6.369415 2.406403 1.450939 13 C 4.990429 2.363622 4.129371 2.416693 2.826759 14 C 3.953120 4.137497 6.363082 2.816666 5.008023 15 C 1.744472 4.162494 7.821063 2.981019 4.309382 16 C 5.225800 1.351358 3.585428 3.726013 3.282508 17 C 6.219878 3.611906 3.610861 2.754475 3.633066 18 C 2.534955 6.261660 9.942962 4.323417 5.697808 19 C 6.537313 2.337022 2.342722 4.862739 4.317559 20 C 7.374191 4.107457 2.352176 4.144209 4.592584 21 C 5.820720 3.389057 5.775602 4.225186 1.341384 22 C 1.715217 6.012926 10.130342 5.046725 5.833807 23 C 7.481082 3.588159 1.340464 4.991878 4.852121 24 C 3.980968 7.643074 11.097082 5.128713 6.702766 25 C 7.009256 5.000034 6.173362 4.079739 2.086802 26 C 4.698244 8.733444 12.402020 6.498181 7.844987 27 C 4.972982 8.059246 11.025352 4.852685 6.795151 28 C 6.073532 10.008653 13.503764 7.428570 8.890119 29 C 6.290370 9.424202 12.245812 6.035274 7.975768 30 C 6.755828 10.317445 13.431764 7.228525 8.947087 31 C 8.189494 11.716388 14.696828 8.467699 10.209102 32 H 2.789253 2.387621 6.069606 3.304502 4.041604 33 H 3.266079 3.868805 7.410726 2.536898 2.078902 34 H 3.218249 2.282877 6.428943 3.350313 2.061190 35 H 4.400729 4.967915 6.900662 2.509853 5.192262 36 H 4.818382 3.950829 5.428175 3.122453 5.134175 37 H 3.891536 4.674737 7.063040 3.837429 5.915724 38 H 5.159550 4.537275 6.319373 0.973350 2.547307 39 H 6.419171 4.489492 4.494618 2.348395 3.908851 40 H 6.954860 2.580167 2.608440 5.832431 4.986910 41 H 8.326434 5.190380 2.590350 4.773607 5.423000 42 H 5.678546 2.971342 5.834163 4.872722 2.128557 43 H 2.451322 6.819952 11.090697 6.078820 6.631661 44 H 7.964986 5.999097 6.591422 4.682895 3.127575 45 H 4.423836 8.706722 12.639705 6.987896 8.074150 46 H 4.905134 7.435428 10.099005 3.924623 6.123412 47 H 6.774301 10.870423 14.500230 8.468476 9.802929 48 H 7.116545 9.901829 12.364764 6.203297 8.291450 6 7 8 9 10 6 N 0.000000 7 N 5.225874 0.000000 8 N 7.050947 2.253729 0.000000 9 N 7.614985 10.962668 13.054545 0.000000 10 C 3.213158 2.969866 4.412009 10.375834 0.000000 11 C 2.488391 4.469012 5.834493 10.047300 1.555552 12 C 3.592368 2.427823 3.601622 10.462385 1.547728 13 C 4.647825 3.293964 4.151120 11.798478 1.531824 14 C 2.992654 5.403288 6.895971 10.063504 2.546876 15 C 1.296412 4.946100 6.476977 8.869557 2.534520 16 C 5.515013 4.082949 4.243998 12.912429 2.561572 17 C 5.450020 3.618405 4.524892 12.160292 2.551367 18 C 1.380677 6.099509 7.854537 6.862604 4.405371 19 C 6.840353 4.972957 4.703206 14.202087 3.854631 20 C 6.787288 4.587305 4.959311 13.510439 3.842506 21 C 6.102743 2.198893 1.322927 12.521064 3.526210 22 C 2.315838 6.493854 7.949683 7.761666 4.760348 23 C 7.360944 5.157701 5.021996 14.446155 4.320736 24 C 2.460718 6.876599 8.793694 5.387720 5.527517 25 C 6.533277 1.321987 1.355548 12.115356 4.072725 26 C 3.739938 8.074357 9.904321 4.831552 6.815870 27 C 2.842284 6.701488 8.799392 4.832192 5.590226 28 C 4.878188 8.967274 10.885869 3.509130 7.921982 29 C 4.226582 7.749200 9.887683 3.508719 6.891357 30 C 5.071182 8.820887 10.877328 2.595980 7.953428 31 C 6.475106 9.980664 12.062871 1.158064 9.283656 32 H 3.328745 4.933556 5.913555 10.941458 2.140781 33 H 3.036737 2.721244 4.204775 9.492198 2.159783 34 H 3.998553 3.302576 3.914423 11.070227 2.200620 35 H 2.752497 5.337570 7.093777 9.273291 2.810084 36 H 4.032742 5.492420 6.787074 11.026176 2.769336 37 H 3.215049 6.409242 7.848717 10.085237 3.494375 38 H 3.798853 2.054859 4.152342 9.743708 1.936767 39 H 5.212550 3.575178 4.906263 11.446211 2.725263 40 H 7.583431 5.776977 5.185627 15.052835 4.715123 41 H 7.523160 5.201519 5.603493 13.908913 4.717988 42 H 6.402551 3.226334 2.155261 13.076932 3.916716 43 H 3.358764 7.324513 8.677439 7.724787 5.770806 44 H 7.266231 2.101917 2.151048 12.364408 4.910842 45 H 4.092568 8.464792 10.136899 5.635981 7.100513 46 H 2.470135 5.936624 8.096346 5.651319 4.807441 47 H 5.842891 9.923975 11.780441 3.489070 8.902917 48 H 4.861857 7.898071 10.099381 3.487736 7.226015 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902337 3.059521 0.000000 15 C 1.507560 2.889845 3.861828 2.489958 0.000000 16 C 3.167085 3.065024 1.393661 3.839919 4.494279 17 C 3.548890 3.660680 1.395495 3.583531 4.888894 18 C 3.671031 4.426049 5.880670 4.269968 2.216375 19 C 4.441251 4.372684 2.449622 4.853333 5.829659 20 C 4.723396 4.816136 2.436818 4.643009 6.145138 21 C 4.797960 2.527898 3.431233 6.002883 5.394386 22 C 3.914093 4.506848 6.162543 4.777028 2.434704 23 C 5.056934 5.074041 2.788912 5.161399 6.512905 24 C 4.940221 5.573948 7.020009 5.312589 3.585404 25 C 5.598256 3.473945 4.010405 6.516042 6.180357 26 C 6.159377 6.719121 8.317384 6.569568 4.720264 27 C 5.225675 5.826520 7.025383 5.365133 4.128030 28 C 7.354590 7.858917 9.422854 7.643913 5.971500 29 C 6.589081 7.108333 8.299668 6.632227 5.513670 30 C 7.537821 8.027488 9.414131 7.669848 6.301562 31 C 8.921742 9.365521 10.722732 8.981865 7.721683 32 H 1.094982 2.806175 2.643839 2.158786 2.117140 33 H 2.859314 1.092719 3.455257 4.190194 2.642758 34 H 2.721734 1.089870 2.897506 4.203613 3.034225 35 H 2.160694 4.172799 3.509404 1.090494 2.738303 36 H 2.170084 4.239827 2.690729 1.092343 3.443631 37 H 2.162210 4.697338 4.009988 1.092015 2.722321 38 H 3.227619 2.450273 2.685501 3.766771 3.750393 39 H 3.735660 3.917094 2.133652 3.578344 4.908650 40 H 5.159248 5.044452 3.426079 5.644766 6.480117 41 H 5.604429 5.735436 3.423563 5.339633 6.999260 42 H 4.942158 2.860752 3.752357 6.229807 5.529360 43 H 4.948823 5.364546 7.159261 5.825707 3.494257 44 H 6.457689 4.457046 4.797595 7.243228 7.037843 45 H 6.334159 6.888855 8.583800 6.863602 4.839089 46 H 4.581573 5.217793 6.174405 4.623692 3.728507 47 H 8.291674 8.766743 10.410581 8.612636 6.866393 48 H 7.060890 7.545655 8.551017 6.972871 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634776 6.767560 0.000000 19 C 1.383907 2.789598 7.992094 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402641 4.184916 6.871049 4.129603 4.804693 22 C 6.652755 7.247260 1.368387 8.008420 8.521722 23 C 2.362364 2.386021 8.617317 1.386672 1.385383 24 C 7.911403 7.745879 1.475047 9.258589 9.117032 25 C 4.534744 4.152880 7.385243 5.131165 4.785233 26 C 9.126259 9.106663 2.508024 10.487700 10.473748 27 C 8.100017 7.516499 2.484482 9.396014 8.888735 28 C 10.322344 10.101153 3.778898 11.675165 11.479564 29 C 9.423553 8.688073 3.763899 10.701177 10.047578 30 C 10.454794 9.913680 4.266649 11.771448 11.286296 31 C 11.808805 11.139392 5.704548 13.109993 12.500611 32 H 2.766071 3.847351 4.314957 3.986228 4.812339 33 H 4.123163 4.470969 3.661002 5.449163 5.722550 34 H 2.941938 4.209917 4.682371 4.229711 5.209681 35 H 4.550443 3.773953 4.072070 5.566412 4.932713 36 H 3.379826 2.959403 5.335499 4.154879 3.803471 37 H 4.573625 4.590049 4.289802 5.531361 5.540829 38 H 3.962450 2.850664 4.918431 5.012222 4.164721 39 H 3.355143 1.083636 6.547203 3.873198 2.148269 40 H 2.153577 3.872235 8.656947 1.082684 3.413447 41 H 3.839271 2.167378 8.869559 3.400619 1.083205 42 H 3.336218 4.693539 7.096362 3.998108 5.204782 43 H 7.568380 8.282364 2.213757 8.915561 9.545271 44 H 5.408969 4.672114 8.125674 5.877822 5.187710 45 H 9.249594 9.498260 2.735426 10.614445 10.840276 46 H 7.331519 6.551556 2.673655 8.582550 7.912752 47 H 11.258266 11.134493 4.655108 12.620049 12.511608 48 H 9.762790 8.772008 4.633949 10.984692 10.096545 21 22 23 24 25 21 C 0.000000 22 C 6.838770 0.000000 23 C 4.756454 8.826551 0.000000 24 C 7.935936 2.536606 9.768553 0.000000 25 C 2.091641 7.702867 5.217602 8.163986 0.000000 26 C 9.019601 3.022337 11.072348 1.401398 9.329255 27 C 8.102187 3.766833 9.714430 1.400883 7.982236 28 C 10.096194 4.404153 12.175172 2.421992 10.203739 29 C 9.283176 4.948126 10.949273 2.422092 8.983919 30 C 10.214338 5.202875 12.118764 2.791740 10.045972 31 C 11.476807 6.616593 13.395771 4.229656 11.165098 32 H 4.769662 4.230352 4.839213 5.697247 5.924822 33 H 3.245549 3.817816 6.101952 4.694148 3.888760 34 H 2.642637 4.446207 5.187804 5.973780 4.134746 35 H 6.321494 4.870490 5.692982 4.864240 6.511058 36 H 5.984291 5.798386 4.301790 6.375713 6.461957 37 H 6.875052 4.677484 5.930376 5.330667 7.535843 38 H 3.770741 5.622581 5.056348 5.623928 3.250722 39 H 4.679972 7.217283 3.372181 7.354284 4.237094 40 H 4.581990 8.525216 2.163095 9.987335 5.830075 41 H 5.641282 9.388978 2.141594 9.781063 5.299151 42 H 1.081186 6.863190 4.882343 8.275286 3.152559 43 H 7.558632 1.079931 9.797246 2.941660 8.489002 44 H 3.136003 8.552048 5.751034 8.775859 1.080514 45 H 9.163816 2.726648 11.317421 2.162043 9.695356 46 H 7.457068 4.031383 8.803735 2.146765 7.220747 47 H 10.970460 5.067831 13.169758 3.406303 11.140335 48 H 9.612573 5.890392 11.101036 3.406751 9.088408 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400249 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152854 8.075671 7.531881 8.391886 33 H 5.793941 4.974018 6.893685 6.218420 7.075064 34 H 7.004441 6.441778 8.237000 7.763123 8.570166 35 H 6.184703 4.663351 7.125248 5.846765 6.979261 36 H 7.651419 6.350114 8.709238 7.585760 8.679481 37 H 6.461357 5.534602 7.555046 6.775387 7.690683 38 H 6.962717 5.268637 7.825774 6.358749 7.562024 39 H 8.745075 6.945782 9.631637 8.025428 9.311118 40 H 11.158238 10.231458 12.394065 11.563457 12.578616 41 H 11.162336 9.422308 12.094426 10.502088 11.793544 42 H 9.289198 8.602826 10.445371 9.838477 10.693781 43 H 2.915830 4.304332 4.246503 5.302459 5.276729 44 H 9.947859 8.450123 10.721544 9.342891 10.443865 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400763 3.328661 0.000000 34 H 9.948899 2.561726 1.782501 0.000000 35 H 8.227840 3.061641 4.270736 4.700121 0.000000 36 H 9.964102 2.502125 4.748380 4.521425 1.777446 37 H 9.003283 2.487970 4.909414 4.831385 1.774742 38 H 8.742590 4.038741 2.568725 3.507331 3.451256 39 H 10.468113 4.301937 4.513876 4.670644 3.444755 40 H 13.943655 4.520841 6.127501 4.696107 6.452401 41 H 12.943724 5.786623 6.577097 6.217065 5.484005 42 H 12.002927 4.678411 3.636182 2.534510 6.707351 43 H 6.618758 5.166373 4.632636 5.208045 5.933091 44 H 11.474910 6.864971 4.778422 5.186550 7.124953 45 H 4.587305 6.825600 5.997866 7.008134 6.640110 46 H 4.600529 5.593204 4.470881 5.942144 3.822987 47 H 2.674482 8.950907 7.788100 9.076872 8.139961 48 H 2.673190 8.068388 6.704333 8.303114 6.075101 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964516 4.801578 0.000000 39 H 3.097185 4.633669 2.389004 0.000000 40 H 4.973737 6.199906 5.988064 4.955817 0.000000 41 H 4.461135 6.230682 4.723854 2.501635 4.297755 42 H 6.204845 6.991394 4.582115 5.345943 4.213278 43 H 6.842571 5.654555 6.600943 8.272243 9.366251 44 H 7.148844 8.296952 3.767703 4.597813 6.605407 45 H 7.951040 6.661122 7.482489 9.248837 11.197174 46 H 5.534227 4.945403 4.347671 5.924021 9.469615 47 H 9.689442 8.460541 8.859907 10.691189 13.301830 48 H 7.841352 7.199119 6.451496 8.004104 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127554 0.000000 43 H 10.431394 7.514544 0.000000 44 H 5.501839 4.169017 9.341497 0.000000 45 H 11.600512 9.311692 2.266639 10.393267 0.000000 46 H 8.400503 8.025026 4.774355 7.656995 4.295509 47 H 13.147526 11.272851 4.702304 11.668652 2.461120 48 H 10.446445 10.258330 6.322359 9.332918 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off 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 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5905707340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3186 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000962 -0.000003203 -0.000001888 2 9 0.000000572 -0.000002420 -0.000000081 3 9 -0.000000318 0.000001279 0.000000712 4 8 -0.000000360 0.000001388 0.000000693 5 7 0.000000171 -0.000001256 0.000003484 6 7 -0.000000008 -0.000000200 -0.000001682 7 7 -0.000000121 0.000000391 0.000004173 8 7 -0.000000054 -0.000001409 0.000005335 9 7 -0.000000600 0.000002699 -0.000001177 10 6 -0.000000173 0.000000064 0.000000204 11 6 0.000000209 -0.000000514 -0.000001602 12 6 0.000000129 -0.000001458 0.000001446 13 6 0.000000006 0.000000330 0.000000473 14 6 -0.000000032 0.000001105 -0.000002691 15 6 0.000000522 -0.000001022 -0.000001728 16 6 0.000000106 -0.000000843 0.000000053 17 6 -0.000000376 0.000001907 0.000000779 18 6 0.000000164 -0.000001209 -0.000001742 19 6 0.000000202 -0.000000619 0.000000385 20 6 -0.000000550 0.000002266 0.000000788 21 6 0.000000025 -0.000001887 0.000003651 22 6 0.000000588 -0.000002744 -0.000001843 23 6 -0.000000292 0.000000973 0.000000645 24 6 0.000000245 -0.000000294 -0.000001627 25 6 -0.000000586 0.000000191 0.000005189 26 6 0.000000509 -0.000001134 -0.000001993 27 6 -0.000000177 0.000001367 -0.000001223 28 6 0.000000206 -0.000000353 -0.000002057 29 6 -0.000000317 0.000002148 -0.000001040 30 6 -0.000000310 0.000001224 -0.000001339 31 6 -0.000000263 0.000002142 -0.000001358 32 1 0.000000414 -0.000001450 -0.000001873 33 1 0.000000249 -0.000001448 0.000001557 34 1 0.000000523 -0.000002542 0.000001074 35 1 -0.000000301 0.000001977 -0.000002379 36 1 -0.000000162 0.000001482 -0.000002671 37 1 0.000000099 0.000000642 -0.000004005 38 1 -0.000000440 0.000001519 0.000001895 39 1 -0.000000703 0.000002928 0.000000828 40 1 0.000000314 -0.000001596 0.000000111 41 1 -0.000000811 0.000003489 0.000001042 42 1 0.000000528 -0.000003135 0.000003422 43 1 0.000000906 -0.000003748 -0.000002077 44 1 -0.000000590 0.000001033 0.000006254 45 1 0.000000655 -0.000002369 -0.000002478 46 1 -0.000000400 0.000001943 -0.000000793 47 1 0.000000327 -0.000000982 -0.000002275 48 1 -0.000000689 0.000003346 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000072 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 1.64D-11 DEPred=-1.57D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-9.29598405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82201 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02900 -0.00000 0.00000 -0.00003 -0.00003 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01974 -0.00000 0.00000 -0.00002 -0.00002 -1.01977 D11 1.05772 -0.00000 0.00000 -0.00003 -0.00003 1.05770 D12 3.12698 -0.00000 0.00000 -0.00003 -0.00003 3.12696 D13 1.96674 -0.00000 0.00000 -0.00006 -0.00006 1.96668 D14 -2.23898 -0.00000 0.00000 -0.00006 -0.00006 -2.23904 D15 -0.16972 -0.00000 0.00000 -0.00006 -0.00006 -0.16978 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00000 0.00003 0.00003 -3.01909 D19 0.12973 0.00000 0.00000 0.00003 0.00003 0.12977 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13236 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22384 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00987 0.00000 0.00000 -0.00001 -0.00001 -3.00988 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20722 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16424 -0.00000 0.00000 -0.00001 -0.00001 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91593 0.00000 0.00000 -0.00001 -0.00001 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 0.00000 -0.00001 -0.00001 -3.04299 D49 0.09975 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18183 0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93699 -0.00000 0.00000 -0.00001 -0.00001 -0.93700 D53 2.20574 -0.00000 0.00000 -0.00001 -0.00001 2.20573 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 0.00000 -0.00001 -0.00001 -1.28326 D65 -2.25644 0.00000 0.00000 -0.00000 -0.00000 -2.25644 D66 0.88160 -0.00000 0.00000 -0.00001 -0.00001 0.88159 D67 -0.17299 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96505 -0.00000 0.00000 -0.00001 -0.00001 2.96504 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13514 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19220 -0.00000 0.00000 -0.00001 -0.00001 0.19218 D92 -2.94933 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.644885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549782 2.613156 2 9 0 -3.555805 -0.925775 1.739885 3 9 0 -6.938353 -0.987059 -1.492554 4 8 0 -0.783351 0.307713 -1.220966 5 7 0 -2.204884 2.004744 0.785062 6 7 0 1.569473 -1.036506 0.238548 7 7 0 -1.995501 2.742862 -0.324595 8 7 0 -3.831069 3.466065 0.764884 9 7 0 8.697604 0.778797 -1.731837 10 6 0 -1.506804 -0.179101 -0.116111 11 6 0 -0.867424 -1.537317 0.291548 12 6 0 -1.388670 0.834270 1.047757 13 6 0 -2.976215 -0.397394 -0.489823 14 6 0 -0.783728 -2.490946 -0.902945 15 6 0 0.499033 -1.348836 0.899829 16 6 0 -3.934695 -0.765126 0.452716 17 6 0 -3.419991 -0.236708 -1.803081 18 6 0 2.669533 -0.932285 1.066360 19 6 0 -5.270005 -0.969414 0.152027 20 6 0 -4.751631 -0.432628 -2.158577 21 6 0 -3.307945 2.438361 1.413190 22 6 0 2.416824 -1.173176 2.389460 23 6 0 -5.651477 -0.795722 -1.169778 24 6 0 3.974364 -0.574140 0.479066 25 6 0 -2.994499 3.608082 -0.292231 26 6 0 5.158471 -0.666094 1.222942 27 6 0 4.034980 -0.132624 -0.849039 28 6 0 6.375831 -0.316981 0.660365 29 6 0 5.247863 0.217500 -1.423048 30 6 0 6.421633 0.126967 -0.666853 31 6 0 7.682350 0.488009 -1.256637 32 1 0 -1.519061 -1.968851 1.058447 33 1 0 -0.344498 1.144789 1.133299 34 1 0 -1.720153 0.407368 1.994167 35 1 0 -0.125942 -2.073304 -1.665880 36 1 0 -1.773979 -2.651233 -1.335294 37 1 0 -0.383426 -3.454988 -0.582200 38 1 0 -1.027223 1.242327 -1.341107 39 1 0 -2.694797 0.040887 -2.558925 40 1 0 -5.980315 -1.250625 0.919220 41 1 0 -5.092955 -0.308909 -3.179129 42 1 0 -3.676143 1.985222 2.323168 43 1 0 3.096205 -1.142922 3.228375 44 1 0 -3.115924 4.364875 -1.053829 45 1 0 5.135628 -1.024022 2.246410 46 1 0 3.118268 -0.065546 -1.422783 47 1 0 7.289902 -0.391348 1.238472 48 1 0 5.291615 0.561341 -2.450352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530787 4.239650 6.295573 0.000000 5 N 4.975754 3.365207 6.045175 2.987443 0.000000 6 N 2.561234 5.341793 8.682295 3.077805 4.877873 7 N 5.885712 4.489491 6.301447 2.864042 1.349073 8 N 7.045482 4.507179 5.880609 4.817403 2.186400 9 N 9.345100 12.849298 15.737174 9.506388 11.256197 10 C 3.802524 2.863678 5.661194 1.407507 2.463454 11 C 2.834359 3.114331 6.351534 2.387238 3.818187 12 C 3.569936 2.876330 6.369411 2.406403 1.450939 13 C 4.990435 2.363621 4.129371 2.416692 2.826756 14 C 3.953122 4.137478 6.363075 2.816670 5.008021 15 C 1.744473 4.162498 7.821067 2.981012 4.309389 16 C 5.225812 1.351358 3.585427 3.726012 3.282511 17 C 6.219884 3.611906 3.610862 2.754474 3.633053 18 C 2.534955 6.261671 9.942963 4.323409 5.697825 19 C 6.537327 2.337023 2.342722 4.862738 4.317558 20 C 7.374200 4.107456 2.352177 4.144208 4.592571 21 C 5.820742 3.389038 5.775527 4.225164 1.341385 22 C 1.715217 6.012941 10.130351 5.046715 5.833820 23 C 7.481095 3.588160 1.340464 4.991878 4.852114 24 C 3.980968 7.643086 11.097080 5.128706 6.702789 25 C 7.009259 5.000042 6.173337 4.079725 2.086802 26 C 4.698244 8.733457 12.402020 6.498172 7.845006 27 C 4.972983 8.059258 11.025344 4.852684 6.795184 28 C 6.073532 10.008666 13.503761 7.428562 8.890142 29 C 6.290371 9.424214 12.245802 6.035273 7.975803 30 C 6.755829 10.317458 13.431756 7.228520 8.947117 31 C 8.189495 11.716402 14.696817 8.467696 10.209134 32 H 2.789255 2.387613 6.069617 3.304503 4.041603 33 H 3.266077 3.868809 7.410722 2.536898 2.078901 34 H 3.218263 2.282882 6.428940 3.350314 2.061191 35 H 4.400730 4.967899 6.900646 2.509857 5.192263 36 H 4.818383 3.950802 5.428164 3.122463 5.134170 37 H 3.891538 4.674718 7.063036 3.837432 5.915724 38 H 5.159536 4.537280 6.319380 0.973350 2.547304 39 H 6.419174 4.489492 4.494617 2.348395 3.908836 40 H 6.954877 2.580168 2.608439 5.832431 4.986913 41 H 8.326443 5.190380 2.590350 4.773606 5.422983 42 H 5.678578 2.971297 5.834056 4.872696 2.128557 43 H 2.451320 6.819970 11.090708 6.078810 6.631676 44 H 7.964985 5.999109 6.591406 4.682883 3.127576 45 H 4.423836 8.706735 12.639709 6.987885 8.074162 46 H 4.905135 7.435437 10.098994 3.924626 6.123449 47 H 6.774301 10.870437 14.500228 8.468467 9.802949 48 H 7.116547 9.901840 12.364750 6.203300 8.291490 6 7 8 9 10 6 N 0.000000 7 N 5.225877 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614985 10.962681 13.054603 0.000000 10 C 3.213161 2.969875 4.411983 10.375841 0.000000 11 C 2.488390 4.469019 5.834473 10.047300 1.555553 12 C 3.592385 2.427822 3.601621 10.462415 1.547729 13 C 4.647824 3.293982 4.151070 11.798478 1.531824 14 C 2.992650 5.403298 6.895935 10.063495 2.546875 15 C 1.296411 4.946100 6.476979 8.869557 2.534520 16 C 5.515014 4.082973 4.243956 12.912434 2.561571 17 C 5.450016 3.618416 4.524816 12.160281 2.551367 18 C 1.380677 6.099509 7.854565 6.862604 4.405373 19 C 6.840354 4.972981 4.703148 14.202087 3.854630 20 C 6.787284 4.587318 4.959221 13.510424 3.842505 21 C 6.102761 2.198893 1.322927 12.521124 3.526185 22 C 2.315838 6.493848 7.949715 7.761667 4.760349 23 C 7.360942 5.157720 5.021916 14.446146 4.320736 24 C 2.460718 6.876602 8.793732 5.387720 5.527521 25 C 6.533281 1.321987 1.355548 12.115386 4.072715 26 C 3.739940 8.074353 9.904362 4.831552 6.815872 27 C 2.842283 6.701504 8.799434 4.832192 5.590233 28 C 4.878189 8.967273 10.885916 3.509129 7.921985 29 C 4.226581 7.749218 9.887731 3.508720 6.891364 30 C 5.071182 8.820895 10.877378 2.595981 7.953433 31 C 6.475106 9.980675 12.062926 1.158064 9.283662 32 H 3.328745 4.933563 5.913534 10.941457 2.140781 33 H 3.036760 2.721232 4.204787 9.492236 2.159783 34 H 3.998575 3.302576 3.914426 11.070262 2.200622 35 H 2.752494 5.337580 7.093743 9.273283 2.810084 36 H 4.032739 5.492436 6.787025 11.026168 2.769337 37 H 3.215042 6.409251 7.848685 10.085222 3.494375 38 H 3.798844 2.054863 4.152320 9.743705 1.936768 39 H 5.212545 3.575181 4.906187 11.446195 2.725264 40 H 7.583433 5.777003 5.185581 15.052839 4.715122 41 H 7.523154 5.201528 5.603394 13.908892 4.717988 42 H 6.402575 3.226333 2.155260 13.077008 3.916683 43 H 3.358765 7.324505 8.677480 7.724790 5.770808 44 H 7.266230 2.101917 2.151048 12.364428 4.910835 45 H 4.092571 8.464779 10.136935 5.635981 7.100514 46 H 2.470132 5.936649 8.096385 5.651319 4.807450 47 H 5.842892 9.923969 11.780488 3.489069 8.902919 48 H 4.861856 7.898097 10.099432 3.487737 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839905 4.494282 17 C 3.548895 3.660674 1.395495 3.583534 4.888896 18 C 3.671031 4.426068 5.880671 4.269965 2.216375 19 C 4.441249 4.372684 2.449622 4.853319 5.829663 20 C 4.723401 4.816131 2.436818 4.643009 6.145141 21 C 4.797941 2.527898 3.431182 6.002851 5.394393 22 C 3.914093 4.506860 6.162547 4.777027 2.434703 23 C 5.056936 5.074038 2.788912 5.161392 6.512909 24 C 4.940221 5.573972 7.020010 5.312584 3.585404 25 C 5.598248 3.473944 4.010389 6.516028 6.180356 26 C 6.159378 6.719140 8.317385 6.569567 4.720265 27 C 5.225674 5.826551 7.025382 5.365122 4.128029 28 C 7.354590 7.858939 9.422853 7.643909 5.971501 29 C 6.589079 7.108365 8.299667 6.632216 5.513669 30 C 7.537820 8.027515 9.414130 7.669840 6.301561 31 C 8.921741 9.365550 10.722731 8.981857 7.721683 32 H 1.094982 2.806172 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455255 4.190201 2.642767 34 H 2.721738 1.089870 2.897506 4.203614 3.034240 35 H 2.160695 4.172804 3.509394 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697341 4.009984 1.092015 2.722319 38 H 3.227618 2.450270 2.685506 3.766777 3.750383 39 H 3.735669 3.917088 2.133652 3.578357 4.908652 40 H 5.159246 5.044454 3.426079 5.644749 6.480121 41 H 5.604435 5.735429 3.423563 5.339638 6.999262 42 H 4.942131 2.860751 3.752290 6.229763 5.529370 43 H 4.948823 5.364558 7.159266 5.825706 3.494256 44 H 6.457682 4.457044 4.797586 7.243217 7.037839 45 H 6.334161 6.888867 8.583801 6.863606 4.839091 46 H 4.581570 5.217828 6.174405 4.623676 3.728505 47 H 8.291675 8.766762 10.410581 8.612635 6.866393 48 H 7.060888 7.545692 8.551016 6.972856 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767557 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402595 4.184848 6.871084 4.129545 4.804616 22 C 6.652765 7.247261 1.368388 8.008431 8.521725 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911409 7.745873 1.475047 9.258593 9.117027 25 C 4.534740 4.152845 7.385253 5.131156 4.785196 26 C 9.126266 9.106657 2.508025 10.487706 10.473743 27 C 8.100021 7.516490 2.484482 9.396014 8.888724 28 C 10.322350 10.101146 3.778898 11.675169 11.479556 29 C 9.423557 8.688063 3.763899 10.701176 10.047564 30 C 10.454798 9.913670 4.266649 11.771449 11.286284 31 C 11.808810 11.139381 5.704549 13.109993 12.500598 32 H 2.766072 3.847363 4.314957 3.986233 4.812353 33 H 4.123165 4.470964 3.661024 5.449162 5.722544 34 H 2.941940 4.209914 4.682397 4.229711 5.209677 35 H 4.550427 3.773947 4.072068 5.566394 4.932704 36 H 3.379804 2.959411 5.335496 4.154857 3.803474 37 H 4.573612 4.590055 4.289795 5.531349 5.540834 38 H 3.962457 2.850668 4.918418 5.012230 4.164727 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336143 4.693455 7.096409 3.998015 5.204682 43 H 7.568392 8.282366 2.213758 8.915575 9.545276 44 H 5.408971 4.672088 8.125677 5.877822 5.187682 45 H 9.249602 9.498256 2.735427 10.614453 10.840275 46 H 7.331521 6.551547 2.673655 8.582548 7.912740 47 H 11.258273 11.134486 4.655109 12.620054 12.511601 48 H 9.762793 8.771997 4.633950 10.984689 10.096529 21 22 23 24 25 21 C 0.000000 22 C 6.838807 0.000000 23 C 4.756381 8.826558 0.000000 24 C 7.935980 2.536607 9.768552 0.000000 25 C 2.091640 7.702877 5.217577 8.164002 0.000000 26 C 9.019647 3.022337 11.072348 1.401398 9.329268 27 C 8.102234 3.766835 9.714424 1.400883 7.982261 28 C 10.096245 4.404154 12.175170 2.421992 10.203756 29 C 9.283228 4.948128 10.949264 2.422093 8.983948 30 C 10.214392 5.202876 12.118758 2.791739 10.045996 31 C 11.476865 6.616594 13.395763 4.229656 11.165126 32 H 4.769641 4.230353 4.839224 5.697246 5.924815 33 H 3.245564 3.817827 6.101949 4.694177 3.888760 34 H 2.642641 4.446229 5.187801 5.973810 4.134748 35 H 6.321467 4.870490 5.692968 4.864236 6.511043 36 H 5.984245 5.798385 4.301780 6.375709 6.461940 37 H 6.875024 4.677481 5.930372 5.330657 7.535831 38 H 3.770722 5.622565 5.056355 5.623918 3.250709 39 H 4.679907 7.217281 3.372181 7.354275 4.237051 40 H 4.581941 8.525230 2.163095 9.987342 5.830073 41 H 5.641201 9.388979 2.141594 9.781054 5.299105 42 H 1.081186 6.863244 4.882240 8.275343 3.152559 43 H 7.558678 1.079931 9.797256 2.941661 8.489015 44 H 3.136003 8.552049 5.751020 8.775866 1.080514 45 H 9.163857 2.726647 11.317425 2.162044 9.695362 46 H 7.457111 4.031385 8.803727 2.146765 7.220776 47 H 10.970512 5.067831 13.169756 3.406303 11.140350 48 H 9.612627 5.890394 11.101025 3.406752 9.088443 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075671 7.531879 8.391885 33 H 5.793962 4.974060 6.893711 6.218462 7.075100 34 H 7.004468 6.441813 8.237030 7.763160 8.570200 35 H 6.184703 4.663340 7.125246 5.846754 6.979254 36 H 7.651419 6.350105 8.709235 7.585749 8.679473 37 H 6.461354 5.534583 7.555039 6.775368 7.690670 38 H 6.962703 5.268636 7.825761 6.358749 7.562017 39 H 8.745066 6.945770 9.631625 8.025414 9.311104 40 H 11.158247 10.231461 12.394073 11.563460 12.578621 41 H 11.162327 9.422292 12.094413 10.502069 11.793526 42 H 9.289261 8.602882 10.445440 9.838539 10.693849 43 H 2.915830 4.304335 4.246505 5.302463 5.276731 44 H 9.947862 8.450140 10.721551 9.342911 10.443879 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400800 3.328657 0.000000 34 H 9.948934 2.561724 1.782501 0.000000 35 H 8.227833 3.061641 4.270748 4.700126 0.000000 36 H 9.964095 2.502124 4.748383 4.521421 1.777446 37 H 9.003268 2.487970 4.909420 4.831387 1.774742 38 H 8.742585 4.038741 2.568717 3.507329 3.451261 39 H 10.468098 4.301952 4.513870 4.670641 3.444758 40 H 13.943659 4.520843 6.127502 4.696109 6.452382 41 H 12.943704 5.786638 6.577090 6.217060 5.483998 42 H 12.003000 4.678378 3.636203 2.534514 6.707314 43 H 6.618761 5.166374 4.632645 5.208067 5.933090 44 H 11.474927 6.864967 4.778419 5.186551 7.124939 45 H 4.587305 6.825602 5.997878 7.008155 6.640115 46 H 4.600529 5.593201 4.470930 5.942180 3.822969 47 H 2.674482 8.950907 7.788121 9.076899 8.139961 48 H 2.673191 8.068385 6.704381 8.303152 6.075086 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801582 0.000000 39 H 3.097207 4.633684 2.389005 0.000000 40 H 4.973711 6.199891 5.988072 4.955817 0.000000 41 H 4.461145 6.230691 4.723858 2.501634 4.297754 42 H 6.204779 6.991354 4.582093 5.345869 4.213192 43 H 6.842569 5.654552 6.600926 8.272240 9.366270 44 H 7.148833 8.296942 3.767692 4.597775 6.605414 45 H 7.951043 6.661126 7.482470 9.248830 11.197186 46 H 5.534213 4.945378 4.347678 5.924009 9.469615 47 H 9.689441 8.460537 8.859892 10.691177 13.301840 48 H 7.841339 7.199096 6.451502 8.004089 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127452 0.000000 43 H 10.431396 7.514611 0.000000 44 H 5.501800 4.169017 9.341501 0.000000 45 H 11.600508 9.311753 2.266636 10.393263 0.000000 46 H 8.400486 8.025074 4.774358 7.657017 4.295509 47 H 13.147515 11.272923 4.702305 11.668655 2.461120 48 H 10.446423 10.258392 6.322363 9.332945 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5912165963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000002 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000569 -0.000003066 -0.000002060 2 9 0.000000462 -0.000002430 -0.000000106 3 9 -0.000000335 0.000001270 0.000000702 4 8 -0.000000278 0.000001429 0.000000662 5 7 -0.000000153 -0.000001030 0.000002836 6 7 0.000000404 -0.000000143 -0.000001375 7 7 -0.000000303 0.000000092 0.000003730 8 7 -0.000000048 -0.000001232 0.000005246 9 7 -0.000000388 0.000002796 -0.000001293 10 6 0.000000137 -0.000000072 0.000000360 11 6 0.000000091 -0.000000330 -0.000001497 12 6 0.000000350 -0.000001324 0.000001519 13 6 -0.000000252 0.000000362 0.000000346 14 6 -0.000000077 0.000000907 -0.000002785 15 6 0.000000155 -0.000001181 -0.000001635 16 6 0.000000269 -0.000000895 0.000000353 17 6 -0.000000534 0.000001952 0.000000642 18 6 0.000000501 -0.000001019 -0.000001727 19 6 0.000000017 -0.000000598 0.000000214 20 6 -0.000000540 0.000002253 0.000000825 21 6 0.000000336 -0.000002076 0.000004212 22 6 0.000000879 -0.000002805 -0.000002157 23 6 -0.000000183 0.000001000 0.000000602 24 6 0.000000059 -0.000000324 -0.000001625 25 6 -0.000000202 0.000000108 0.000005527 26 6 0.000000250 -0.000001115 -0.000002140 27 6 -0.000000238 0.000001290 -0.000001029 28 6 0.000000182 -0.000000323 -0.000001932 29 6 -0.000000370 0.000002052 -0.000000891 30 6 -0.000000038 0.000001338 -0.000001553 31 6 -0.000000637 0.000001991 -0.000001175 32 1 0.000000429 -0.000001401 -0.000001912 33 1 0.000000164 -0.000001413 0.000001640 34 1 0.000000441 -0.000002655 0.000001045 35 1 -0.000000253 0.000002039 -0.000002414 36 1 -0.000000143 0.000001467 -0.000002665 37 1 0.000000113 0.000000678 -0.000004019 38 1 -0.000000463 0.000001571 0.000001887 39 1 -0.000000641 0.000002880 0.000000889 40 1 0.000000358 -0.000001599 0.000000183 41 1 -0.000000811 0.000003471 0.000001086 42 1 0.000000355 -0.000003157 0.000003552 43 1 0.000000962 -0.000003716 -0.000002143 44 1 -0.000000598 0.000001015 0.000006241 45 1 0.000000663 -0.000002403 -0.000002484 46 1 -0.000000339 0.000001958 -0.000000782 47 1 0.000000368 -0.000001003 -0.000002285 48 1 -0.000000694 0.000003389 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000056 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 4.68D-11 DEPred=-3.64D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.61950691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981768D-03 Quartic linear search produced a step of -0.83280. Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56162 0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 -0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14178 0.00000 0.00000 -0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00001 -0.00001 -0.00001 -2.90088 D6 -0.82199 -0.00000 -0.00001 -0.00000 -0.00001 -0.82201 D7 1.30000 0.00000 -0.00001 -0.00000 -0.00001 1.29998 D8 3.02897 0.00000 0.00002 0.00000 0.00003 3.02900 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00002 0.00000 0.00002 -1.01975 D11 1.05770 0.00000 0.00002 0.00000 0.00003 1.05772 D12 3.12696 0.00000 0.00002 0.00000 0.00003 3.12698 D13 1.96668 0.00000 0.00005 0.00001 0.00006 1.96674 D14 -2.23904 0.00000 0.00005 0.00001 0.00006 -2.23898 D15 -0.16978 0.00000 0.00005 0.00001 0.00006 -0.16971 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 -0.00000 -0.00002 -0.00000 -0.00003 -3.01912 D19 0.12977 -0.00000 -0.00003 -0.00001 -0.00003 0.12973 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 0.00001 -0.00000 0.00000 -0.92971 D31 1.22382 0.00000 0.00001 -0.00001 0.00000 1.22383 D32 -3.00988 -0.00000 0.00001 -0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00001 -0.00001 0.00000 -2.99580 D34 -0.84227 0.00000 0.00001 -0.00001 0.00000 -0.84226 D35 1.20721 0.00000 0.00001 -0.00001 0.00000 1.20721 D36 1.16423 0.00000 0.00001 -0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00001 -0.00001 0.00000 -2.96541 D38 -0.91594 -0.00000 0.00001 -0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25773 -0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 -0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00001 0.00000 0.00001 -3.04298 D49 0.09974 0.00000 0.00001 0.00000 0.00001 0.09975 D50 1.18182 -0.00000 0.00001 0.00000 0.00001 1.18183 D51 -1.95864 -0.00000 0.00001 0.00000 0.00001 -1.95863 D52 -0.93700 0.00000 0.00001 0.00000 0.00001 -0.93699 D53 2.20573 0.00000 0.00001 0.00000 0.00001 2.20574 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00001 -0.00000 -1.28326 D65 -2.25644 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 0.00001 -0.00001 0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 0.00001 -0.00001 0.00000 2.96504 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00772 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00001 0.00000 0.00001 -2.95748 D90 0.18416 0.00000 0.00001 0.00000 0.00001 0.18417 D91 0.19218 0.00000 0.00001 0.00000 0.00001 0.19220 D92 -2.94935 0.00000 0.00001 0.00000 0.00001 -2.94933 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 -0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 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=-2.769441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758476 -1.549779 2.613152 2 9 0 -3.555807 -0.925763 1.739883 3 9 0 -6.938355 -0.987078 -1.492554 4 8 0 -0.783355 0.307709 -1.220977 5 7 0 -2.204886 2.004742 0.785053 6 7 0 1.569471 -1.036506 0.238545 7 7 0 -1.995525 2.742846 -0.324618 8 7 0 -3.831034 3.466104 0.764925 9 7 0 8.697605 0.778798 -1.731828 10 6 0 -1.506806 -0.179103 -0.116120 11 6 0 -0.867426 -1.537319 0.291541 12 6 0 -1.388670 0.834268 1.047746 13 6 0 -2.976218 -0.397399 -0.489828 14 6 0 -0.783726 -2.490949 -0.902951 15 6 0 0.499030 -1.348835 0.899824 16 6 0 -3.934698 -0.765122 0.452714 17 6 0 -3.419994 -0.236727 -1.803089 18 6 0 2.669530 -0.932282 1.066359 19 6 0 -5.270007 -0.969414 0.152027 20 6 0 -4.751633 -0.432652 -2.158583 21 6 0 -3.307910 2.438393 1.413222 22 6 0 2.416818 -1.173171 2.389459 23 6 0 -5.651480 -0.795736 -1.169779 24 6 0 3.974361 -0.574137 0.479068 25 6 0 -2.994501 3.608090 -0.292224 26 6 0 5.158469 -0.666105 1.222942 27 6 0 4.034978 -0.132609 -0.849032 28 6 0 6.375830 -0.316992 0.660367 29 6 0 5.247862 0.217515 -1.423039 30 6 0 6.421633 0.126969 -0.666847 31 6 0 7.682351 0.488010 -1.256628 32 1 0 -1.519064 -1.968853 1.058439 33 1 0 -0.344497 1.144787 1.133288 34 1 0 -1.720152 0.407367 1.994156 35 1 0 -0.125937 -2.073307 -1.665884 36 1 0 -1.773975 -2.651235 -1.335303 37 1 0 -0.383425 -3.454990 -0.582205 38 1 0 -1.027238 1.242319 -1.341126 39 1 0 -2.694800 0.040861 -2.558935 40 1 0 -5.980317 -1.250619 0.919222 41 1 0 -5.092958 -0.308944 -3.179135 42 1 0 -3.676085 1.985271 2.323217 43 1 0 3.096197 -1.142915 3.228375 44 1 0 -3.115938 4.364878 -1.053825 45 1 0 5.135625 -1.024045 2.246406 46 1 0 3.118266 -0.065520 -1.422775 47 1 0 7.289901 -0.391370 1.238472 48 1 0 5.291615 0.561366 -2.450340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445789 0.000000 3 F 8.741549 4.679107 0.000000 4 O 4.530790 4.239651 6.295574 0.000000 5 N 4.975749 3.365197 6.045181 2.987445 0.000000 6 N 2.561234 5.341793 8.682295 3.077809 4.877871 7 N 5.885715 4.489470 6.301426 2.864037 1.349073 8 N 7.045468 4.507193 5.880687 4.817428 2.186399 9 N 9.345099 12.849296 15.737179 9.506392 11.256195 10 C 3.802523 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114337 6.351531 2.387238 3.818186 12 C 3.569932 2.876326 6.369414 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137489 6.363074 2.816669 5.008022 15 C 1.744472 4.162499 7.821064 2.981015 4.309387 16 C 5.225807 1.351358 3.585428 3.726012 3.282506 17 C 6.219880 3.611906 3.610861 2.754475 3.633063 18 C 2.534955 6.261669 9.942962 4.323413 5.697822 19 C 6.537321 2.337022 2.342722 4.862739 4.317557 20 C 7.374194 4.107456 2.352177 4.144209 4.592581 21 C 5.820725 3.389057 5.775597 4.225186 1.341384 22 C 1.715217 6.012937 10.130347 5.046718 5.833815 23 C 7.481089 3.588159 1.340464 4.991878 4.852119 24 C 3.980968 7.643084 11.097080 5.128711 6.702786 25 C 7.009255 5.000035 6.173358 4.079738 2.086802 26 C 4.698244 8.733456 12.402020 6.498179 7.845009 27 C 4.972983 8.059256 11.025347 4.852686 6.795175 28 C 6.073532 10.008665 13.503763 7.428569 8.890145 29 C 6.290370 9.424212 12.245806 6.035276 7.975795 30 C 6.755828 10.317456 13.431760 7.228525 8.947115 31 C 8.189495 11.716400 14.696822 8.467701 10.209132 32 H 2.789255 2.387620 6.069610 3.304503 4.041602 33 H 3.266073 3.868804 7.410726 2.536900 2.078902 34 H 3.218256 2.282875 6.428940 3.350314 2.061190 35 H 4.400730 4.967909 6.900651 2.509856 5.192264 36 H 4.818383 3.950817 5.428165 3.122459 5.134172 37 H 3.891539 4.674729 7.063033 3.837432 5.915724 38 H 5.159545 4.537274 6.319370 0.973350 2.547308 39 H 6.419170 4.489492 4.494617 2.348395 3.908849 40 H 6.954871 2.580167 2.608440 5.832431 4.986908 41 H 8.326437 5.190380 2.590350 4.773607 5.422997 42 H 5.678554 2.971341 5.834156 4.872721 2.128557 43 H 2.451321 6.819965 11.090703 6.078813 6.631670 44 H 7.964984 5.999098 6.591418 4.682894 3.127575 45 H 4.423837 8.706734 12.639707 6.987893 8.074169 46 H 4.905134 7.435435 10.098999 3.924624 6.123434 47 H 6.774302 10.870436 14.500229 8.468475 9.802954 48 H 7.116546 9.901838 12.364756 6.203300 8.291479 6 7 8 9 10 6 N 0.000000 7 N 5.225882 0.000000 8 N 7.050959 2.253729 0.000000 9 N 7.614985 10.962698 13.054584 0.000000 10 C 3.213161 2.969866 4.412007 10.375841 0.000000 11 C 2.488390 4.469012 5.834492 10.047299 1.555552 12 C 3.592381 2.427823 3.601623 10.462411 1.547728 13 C 4.647825 3.293963 4.151117 11.798481 1.531824 14 C 2.992650 5.403289 6.895967 10.063494 2.546876 15 C 1.296412 4.946102 6.476982 8.869557 2.534520 16 C 5.515015 4.082949 4.243995 12.912435 2.561572 17 C 5.450016 3.618404 4.524887 12.160287 2.551367 18 C 1.380677 6.099518 7.854552 6.862604 4.405373 19 C 6.840354 4.972957 4.703202 14.202089 3.854631 20 C 6.787284 4.587303 4.959304 13.510431 3.842506 21 C 6.102756 2.198893 1.322927 12.521101 3.526209 22 C 2.315838 6.493857 7.949694 7.761667 4.760349 23 C 7.360943 5.157700 5.021990 14.446151 4.320736 24 C 2.460718 6.876615 8.793717 5.387720 5.527521 25 C 6.533286 1.321987 1.355548 12.115391 4.072724 26 C 3.739938 8.074374 9.904347 4.831552 6.815874 27 C 2.842284 6.701509 8.799417 4.832192 5.590231 28 C 4.878188 8.967295 10.885899 3.509130 7.921987 29 C 4.226582 7.749225 9.887713 3.508719 6.891363 30 C 5.071182 8.820912 10.877360 2.595980 7.953434 31 C 6.475106 9.980692 12.062908 1.158064 9.283663 32 H 3.328745 4.933555 5.913553 10.941457 2.140781 33 H 3.036754 2.721245 4.204776 9.492231 2.159784 34 H 3.998569 3.302575 3.914422 11.070256 2.200620 35 H 2.752493 5.337573 7.093775 9.273281 2.810084 36 H 4.032739 5.492421 6.787067 11.026166 2.769337 37 H 3.215043 6.409243 7.848714 10.085222 3.494375 38 H 3.798855 2.054860 4.152341 9.743720 1.936767 39 H 5.212545 3.575176 4.906257 11.446202 2.725264 40 H 7.583433 5.776977 5.185624 15.052839 4.715123 41 H 7.523154 5.201517 5.603485 13.908900 4.717988 42 H 6.402566 3.226333 2.155260 13.076971 3.916715 43 H 3.358764 7.324516 8.677452 7.724788 5.770807 44 H 7.266238 2.101917 2.151048 12.364443 4.910841 45 H 4.092568 8.464806 10.136922 5.635981 7.100517 46 H 2.470135 5.936644 8.096368 5.651319 4.807446 47 H 5.842891 9.923996 11.780473 3.489069 8.902922 48 H 4.861857 7.898099 10.099413 3.487736 7.226022 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521301 2.530109 0.000000 14 C 1.530760 3.902338 3.059516 0.000000 15 C 1.507560 2.889850 3.861828 2.489957 0.000000 16 C 3.167084 3.065024 1.393660 3.839912 4.494282 17 C 3.548890 3.660679 1.395495 3.583528 4.888893 18 C 3.671031 4.426063 5.880671 4.269965 2.216375 19 C 4.441250 4.372683 2.449622 4.853325 5.829661 20 C 4.723395 4.816135 2.436818 4.643004 6.145137 21 C 4.797959 2.527898 3.431230 6.002880 5.394392 22 C 3.914093 4.506856 6.162545 4.777027 2.434704 23 C 5.056933 5.074040 2.788912 5.161392 6.512906 24 C 4.940221 5.573967 7.020011 5.312583 3.585404 25 C 5.598255 3.473946 4.010402 6.516041 6.180360 26 C 6.159377 6.719140 8.317386 6.569563 4.720264 27 C 5.225675 5.826541 7.025383 5.365126 4.128030 28 C 7.354589 7.858939 9.422856 7.643906 5.971500 29 C 6.589080 7.108356 8.299669 6.632219 5.513670 30 C 7.537820 8.027511 9.414133 7.669839 6.301561 31 C 8.921741 9.365546 10.722734 8.981856 7.721683 32 H 1.094982 2.806172 2.643841 2.158786 2.117140 33 H 2.859315 1.092719 3.455257 4.190199 2.642763 34 H 2.721735 1.089870 2.897504 4.203612 3.034234 35 H 2.160695 4.172802 3.509398 1.090494 2.738303 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697339 4.009984 1.092015 2.722320 38 H 3.227619 2.450275 2.685499 3.766774 3.750391 39 H 3.735661 3.917094 2.133652 3.578344 4.908648 40 H 5.159247 5.044452 3.426079 5.644757 6.480120 41 H 5.604429 5.735435 3.423563 5.339629 6.999258 42 H 4.942157 2.860752 3.752353 6.229803 5.529367 43 H 4.948824 5.364553 7.159264 5.825706 3.494256 44 H 6.457688 4.457046 4.797593 7.243227 7.037845 45 H 6.334159 6.888871 8.583803 6.863598 4.839089 46 H 4.581573 5.217813 6.174405 4.623685 3.728507 47 H 8.291674 8.766764 10.410584 8.612629 6.866392 48 H 7.060890 7.545680 8.551017 6.972862 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767557 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402639 4.184912 6.871066 4.129599 4.804688 22 C 6.652762 7.247259 1.368387 8.008427 8.521722 23 C 2.362364 2.386022 8.617317 1.386672 1.385383 24 C 7.911408 7.745875 1.475047 9.258593 9.117028 25 C 4.534743 4.152876 7.385254 5.131163 4.785228 26 C 9.126266 9.106660 2.508024 10.487705 10.473745 27 C 8.100021 7.516494 2.484482 9.396016 8.888728 28 C 10.322350 10.101150 3.778898 11.675169 11.479560 29 C 9.423557 8.688067 3.763899 10.701178 10.047570 30 C 10.454799 9.913675 4.266649 11.771451 11.286289 31 C 11.808810 11.139386 5.704549 13.109995 12.500604 32 H 2.766072 3.847354 4.314957 3.986231 4.812343 33 H 4.123163 4.470970 3.661019 5.449162 5.722550 34 H 2.941935 4.209915 4.682390 4.229708 5.209678 35 H 4.550435 3.773945 4.072066 5.566402 4.932704 36 H 3.379815 2.959400 5.335496 4.154866 3.803465 37 H 4.573618 4.590047 4.289796 5.531353 5.540825 38 H 3.962449 2.850661 4.918432 5.012221 4.164719 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839271 2.167378 8.869554 3.400619 1.083205 42 H 3.336214 4.693534 7.096382 3.998102 5.204775 43 H 7.568388 8.282364 2.213758 8.915570 9.545273 44 H 5.408968 4.672111 8.125683 5.877820 5.187705 45 H 9.249601 9.498258 2.735426 10.614452 10.840275 46 H 7.331521 6.551550 2.673655 8.582550 7.912744 47 H 11.258273 11.134490 4.655109 12.620055 12.511604 48 H 9.762793 8.772002 4.633949 10.984692 10.096535 21 22 23 24 25 21 C 0.000000 22 C 6.838783 0.000000 23 C 4.756449 8.826555 0.000000 24 C 7.935960 2.536607 9.768553 0.000000 25 C 2.091641 7.702874 5.217598 8.164004 0.000000 26 C 9.019628 3.022338 11.072349 1.401398 9.329276 27 C 8.102212 3.766834 9.714426 1.400883 7.982258 28 C 10.096224 4.404154 12.175172 2.421992 10.203764 29 C 9.283206 4.948127 10.949268 2.422092 8.983947 30 C 10.214370 5.202875 12.118761 2.791739 10.046000 31 C 11.476843 6.616593 13.395767 4.229655 11.165130 32 H 4.769660 4.230353 4.839217 5.697247 5.924820 33 H 3.245550 3.817822 6.101951 4.694172 3.888761 34 H 2.642637 4.446222 5.187801 5.973803 4.134746 35 H 6.321494 4.870488 5.692972 4.864234 6.511058 36 H 5.984285 5.798386 4.301781 6.375708 6.461954 37 H 6.875050 4.677483 5.930369 5.330658 7.535842 38 H 3.770741 5.622578 5.056346 5.623933 3.250721 39 H 4.679968 7.217279 3.372181 7.354278 4.237090 40 H 4.581987 8.525225 2.163095 9.987341 5.830073 41 H 5.641277 9.388976 2.141594 9.781056 5.299145 42 H 1.081186 6.863207 4.882336 8.275312 3.152559 43 H 7.558646 1.079931 9.797252 2.941660 8.489009 44 H 3.136003 8.552051 5.751031 8.775875 1.080514 45 H 9.163840 2.726649 11.317424 2.162043 9.695373 46 H 7.457091 4.031383 8.803730 2.146765 7.220768 47 H 10.970492 5.067832 13.169758 3.406303 11.140361 48 H 9.612604 5.890393 11.101031 3.406751 9.088438 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152854 8.075670 7.531881 8.391885 33 H 5.793963 4.974047 6.893711 6.218451 7.075094 34 H 7.004466 6.441802 8.237027 7.763150 8.570194 35 H 6.184697 4.663343 7.125241 5.846757 6.979252 36 H 7.651414 6.350108 8.709231 7.585752 8.679472 37 H 6.461348 5.534591 7.555034 6.775374 7.690670 38 H 6.962722 5.268645 7.825781 6.358760 7.562033 39 H 8.745069 6.945774 9.631630 8.025419 9.311109 40 H 11.158245 10.231461 12.394072 11.563460 12.578621 41 H 11.162329 9.422297 12.094418 10.502076 11.793533 42 H 9.289227 8.602853 10.445404 9.838508 10.693815 43 H 2.915831 4.304332 4.246505 5.302460 5.276730 44 H 9.947877 8.450144 10.721567 9.342917 10.443892 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400794 3.328658 0.000000 34 H 9.948928 2.561722 1.782501 0.000000 35 H 8.227831 3.061641 4.270745 4.700123 0.000000 36 H 9.964093 2.502125 4.748383 4.521420 1.777446 37 H 9.003268 2.487969 4.909418 4.831384 1.774742 38 H 8.742601 4.038741 2.568730 3.507332 3.451259 39 H 10.468104 4.301941 4.513877 4.670643 3.444750 40 H 13.943659 4.520843 6.127500 4.696105 6.452391 41 H 12.943712 5.786627 6.577097 6.217062 5.483995 42 H 12.002964 4.678408 3.636182 2.534509 6.707349 43 H 6.618759 5.166375 4.632640 5.208060 5.933089 44 H 11.474941 6.864970 4.778423 5.186550 7.124952 45 H 4.587305 6.825600 5.997884 7.008156 6.640105 46 H 4.600529 5.593204 4.470910 5.942166 3.822979 47 H 2.674482 8.950906 7.788124 9.076899 8.139954 48 H 2.673190 8.068387 6.704366 8.303140 6.075092 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964520 4.801580 0.000000 39 H 3.097188 4.633670 2.389001 0.000000 40 H 4.973723 6.199898 5.988063 4.955817 0.000000 41 H 4.461132 6.230679 4.723851 2.501634 4.297755 42 H 6.204836 6.991390 4.582114 5.345939 4.213273 43 H 6.842570 5.654554 6.600939 8.272239 9.366263 44 H 7.148842 8.296951 3.767702 4.597808 6.605406 45 H 7.951035 6.661114 7.482491 9.248832 11.197183 46 H 5.534221 4.945393 4.347680 5.924012 9.469616 47 H 9.689435 8.460529 8.859914 10.691182 13.301838 48 H 7.841344 7.199105 6.451508 8.004095 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127547 0.000000 43 H 10.431393 7.514563 0.000000 44 H 5.501833 4.169017 9.341501 0.000000 45 H 11.600508 9.311719 2.266641 10.393281 0.000000 46 H 8.400492 8.025049 4.774355 7.657013 4.295509 47 H 13.147519 11.272885 4.702306 11.668676 2.461120 48 H 10.446432 10.258362 6.322360 9.332947 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off 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 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5900950702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3610 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2631 2174. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000782 -0.000003108 -0.000002016 2 9 0.000000503 -0.000002405 -0.000000070 3 9 -0.000000310 0.000001277 0.000000715 4 8 -0.000000383 0.000001361 0.000000711 5 7 0.000000391 -0.000000896 0.000003369 6 7 0.000000189 -0.000000211 -0.000001527 7 7 -0.000000250 0.000000301 0.000003991 8 7 -0.000000094 -0.000001317 0.000005265 9 7 -0.000000496 0.000002765 -0.000001229 10 6 -0.000000052 -0.000000021 0.000000288 11 6 0.000000205 -0.000000409 -0.000001529 12 6 0.000000063 -0.000001500 0.000001371 13 6 -0.000000102 0.000000311 0.000000390 14 6 -0.000000065 0.000001015 -0.000002721 15 6 0.000000277 -0.000001103 -0.000001666 16 6 0.000000138 -0.000000920 0.000000172 17 6 -0.000000456 0.000001990 0.000000736 18 6 0.000000402 -0.000001069 -0.000001704 19 6 0.000000157 -0.000000596 0.000000322 20 6 -0.000000573 0.000002256 0.000000812 21 6 -0.000000061 -0.000002124 0.000003746 22 6 0.000000740 -0.000002828 -0.000002040 23 6 -0.000000246 0.000000989 0.000000595 24 6 0.000000135 -0.000000297 -0.000001648 25 6 -0.000000315 0.000000088 0.000005344 26 6 0.000000340 -0.000001114 -0.000002070 27 6 -0.000000204 0.000001289 -0.000001099 28 6 0.000000208 -0.000000337 -0.000002016 29 6 -0.000000376 0.000002106 -0.000000972 30 6 -0.000000153 0.000001287 -0.000001423 31 6 -0.000000441 0.000002045 -0.000001267 32 1 0.000000452 -0.000001425 -0.000001881 33 1 0.000000187 -0.000001431 0.000001477 34 1 0.000000554 -0.000002556 0.000001115 35 1 -0.000000277 0.000002008 -0.000002410 36 1 -0.000000152 0.000001462 -0.000002670 37 1 0.000000109 0.000000660 -0.000004022 38 1 -0.000000404 0.000001562 0.000001928 39 1 -0.000000678 0.000002894 0.000000843 40 1 0.000000327 -0.000001596 0.000000138 41 1 -0.000000801 0.000003477 0.000001062 42 1 0.000000461 -0.000003136 0.000003562 43 1 0.000000928 -0.000003732 -0.000002103 44 1 -0.000000606 0.000001026 0.000006256 45 1 0.000000658 -0.000002378 -0.000002474 46 1 -0.000000371 0.000001954 -0.000000784 47 1 0.000000350 -0.000000988 -0.000002274 48 1 -0.000000691 0.000003373 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000035 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -4.59D-11 DEPred=-2.77D-12 R= 1.66D+01 Trust test= 1.66D+01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.85360521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90088 0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82201 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29998 0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02900 -0.00000 0.00000 -0.00002 -0.00002 3.02897 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00002 -0.00002 -1.01977 D11 1.05772 -0.00000 0.00000 -0.00002 -0.00002 1.05770 D12 3.12698 -0.00000 0.00000 -0.00002 -0.00002 3.12696 D13 1.96674 -0.00000 0.00000 -0.00006 -0.00006 1.96669 D14 -2.23898 -0.00000 0.00000 -0.00006 -0.00006 -2.23903 D15 -0.16971 -0.00000 0.00000 -0.00006 -0.00006 -0.16977 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00000 0.00003 0.00003 -3.01910 D19 0.12973 0.00000 0.00000 0.00003 0.00003 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13236 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 -0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 -0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04298 -0.00000 0.00000 -0.00001 -0.00001 -3.04299 D49 0.09975 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18183 0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93699 -0.00000 0.00000 -0.00001 -0.00001 -0.93700 D53 2.20574 -0.00000 0.00000 -0.00001 -0.00001 2.20573 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00772 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19220 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94933 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 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=-2.617907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549780 2.613157 2 9 0 -3.555807 -0.925777 1.739884 3 9 0 -6.938352 -0.987060 -1.492556 4 8 0 -0.783351 0.307713 -1.220965 5 7 0 -2.204885 2.004743 0.785062 6 7 0 1.569473 -1.036506 0.238548 7 7 0 -1.995501 2.742862 -0.324595 8 7 0 -3.831067 3.466067 0.764885 9 7 0 8.697603 0.778796 -1.731839 10 6 0 -1.506804 -0.179101 -0.116111 11 6 0 -0.867424 -1.537317 0.291549 12 6 0 -1.388671 0.834269 1.047757 13 6 0 -2.976216 -0.397395 -0.489823 14 6 0 -0.783727 -2.490946 -0.902944 15 6 0 0.499033 -1.348835 0.899829 16 6 0 -3.934696 -0.765127 0.452716 17 6 0 -3.419991 -0.236708 -1.803081 18 6 0 2.669533 -0.932284 1.066360 19 6 0 -5.270005 -0.969415 0.152026 20 6 0 -4.751630 -0.432629 -2.158578 21 6 0 -3.307945 2.438362 1.413191 22 6 0 2.416824 -1.173175 2.389460 23 6 0 -5.651477 -0.795723 -1.169779 24 6 0 3.974364 -0.574139 0.479067 25 6 0 -2.994497 3.608083 -0.292230 26 6 0 5.158471 -0.666094 1.222942 27 6 0 4.034979 -0.132624 -0.849038 28 6 0 6.375831 -0.316982 0.660364 29 6 0 5.247863 0.217500 -1.423048 30 6 0 6.421633 0.126966 -0.666854 31 6 0 7.682350 0.488008 -1.256638 32 1 0 -1.519060 -1.968852 1.058447 33 1 0 -0.344499 1.144788 1.133301 34 1 0 -1.720155 0.407367 1.994166 35 1 0 -0.125940 -2.073304 -1.665879 36 1 0 -1.773977 -2.651233 -1.335294 37 1 0 -0.383424 -3.454988 -0.582200 38 1 0 -1.027223 1.242327 -1.341106 39 1 0 -2.694797 0.040887 -2.558925 40 1 0 -5.980316 -1.250626 0.919218 41 1 0 -5.092954 -0.308909 -3.179130 42 1 0 -3.676143 1.985224 2.323169 43 1 0 3.096205 -1.142920 3.228375 44 1 0 -3.115922 4.364876 -1.053828 45 1 0 5.135629 -1.024023 2.246410 46 1 0 3.118268 -0.065544 -1.422782 47 1 0 7.289902 -0.391350 1.238470 48 1 0 5.291614 0.561341 -2.450352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530786 4.239651 6.295573 0.000000 5 N 4.975753 3.365208 6.045176 2.987443 0.000000 6 N 2.561234 5.341794 8.682296 3.077805 4.877874 7 N 5.885710 4.489492 6.301447 2.864042 1.349073 8 N 7.045480 4.507182 5.880613 4.817403 2.186399 9 N 9.345099 12.849299 15.737173 9.506387 11.256198 10 C 3.802523 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114331 6.351534 2.387238 3.818187 12 C 3.569935 2.876331 6.369411 2.406403 1.450939 13 C 4.990435 2.363621 4.129371 2.416692 2.826756 14 C 3.953122 4.137478 6.363075 2.816670 5.008021 15 C 1.744472 4.162499 7.821067 2.981012 4.309389 16 C 5.225812 1.351358 3.585428 3.726012 3.282511 17 C 6.219884 3.611906 3.610862 2.754474 3.633053 18 C 2.534955 6.261672 9.942964 4.323408 5.697825 19 C 6.537328 2.337022 2.342722 4.862739 4.317559 20 C 7.374200 4.107456 2.352176 4.144209 4.592571 21 C 5.820741 3.389041 5.775531 4.225165 1.341385 22 C 1.715217 6.012943 10.130352 5.046714 5.833820 23 C 7.481096 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643087 11.097080 5.128706 6.702789 25 C 7.009257 5.000045 6.173340 4.079725 2.086802 26 C 4.698244 8.733459 12.402020 6.498171 7.845007 27 C 4.972983 8.059258 11.025343 4.852683 6.795184 28 C 6.073532 10.008668 13.503761 7.428562 8.890143 29 C 6.290370 9.424214 12.245801 6.035272 7.975803 30 C 6.755828 10.317459 13.431755 7.228520 8.947118 31 C 8.189495 11.716403 14.696816 8.467695 10.209135 32 H 2.789255 2.387613 6.069618 3.304503 4.041603 33 H 3.266074 3.868809 7.410723 2.536899 2.078901 34 H 3.218263 2.282882 6.428938 3.350314 2.061191 35 H 4.400731 4.967899 6.900647 2.509857 5.192263 36 H 4.818383 3.950802 5.428165 3.122463 5.134171 37 H 3.891539 4.674718 7.063037 3.837432 5.915724 38 H 5.159535 4.537280 6.319380 0.973350 2.547303 39 H 6.419174 4.489492 4.494617 2.348395 3.908835 40 H 6.954878 2.580167 2.608439 5.832431 4.986914 41 H 8.326443 5.190380 2.590350 4.773606 5.422983 42 H 5.678578 2.971301 5.834059 4.872697 2.128557 43 H 2.451321 6.819972 11.090709 6.078809 6.631676 44 H 7.964982 5.999111 6.591410 4.682883 3.127576 45 H 4.423837 8.706737 12.639710 6.987884 8.074163 46 H 4.905134 7.435437 10.098993 3.924625 6.123448 47 H 6.774302 10.870438 14.500228 8.468467 9.802950 48 H 7.116546 9.901841 12.364748 6.203299 8.291490 6 7 8 9 10 6 N 0.000000 7 N 5.225877 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614984 10.962680 13.054602 0.000000 10 C 3.213161 2.969875 4.411985 10.375840 0.000000 11 C 2.488390 4.469018 5.834474 10.047299 1.555552 12 C 3.592386 2.427822 3.601621 10.462417 1.547728 13 C 4.647824 3.293982 4.151073 11.798477 1.531824 14 C 2.992650 5.403298 6.895937 10.063493 2.546876 15 C 1.296411 4.946099 6.476979 8.869557 2.534520 16 C 5.515015 4.082974 4.243960 12.912434 2.561572 17 C 5.450016 3.618416 4.524819 12.160280 2.551367 18 C 1.380677 6.099508 7.854565 6.862604 4.405373 19 C 6.840354 4.972981 4.703152 14.202087 3.854631 20 C 6.787284 4.587318 4.959225 13.510423 3.842506 21 C 6.102761 2.198893 1.322927 12.521124 3.526186 22 C 2.315838 6.493847 7.949714 7.761667 4.760349 23 C 7.360943 5.157720 5.021920 14.446145 4.320736 24 C 2.460718 6.876602 8.793731 5.387720 5.527521 25 C 6.533281 1.321987 1.355548 12.115385 4.072716 26 C 3.739939 8.074353 9.904361 4.831552 6.815872 27 C 2.842283 6.701503 8.799432 4.832192 5.590233 28 C 4.878189 8.967273 10.885915 3.509129 7.921986 29 C 4.226581 7.749217 9.887730 3.508720 6.891364 30 C 5.071181 8.820895 10.877377 2.595980 7.953433 31 C 6.475105 9.980675 12.062925 1.158064 9.283662 32 H 3.328744 4.933563 5.913535 10.941457 2.140781 33 H 3.036761 2.721233 4.204786 9.492238 2.159784 34 H 3.998577 3.302576 3.914426 11.070265 2.200621 35 H 2.752493 5.337579 7.093745 9.273281 2.810084 36 H 4.032739 5.492436 6.787027 11.026166 2.769337 37 H 3.215041 6.409251 7.848687 10.085219 3.494375 38 H 3.798844 2.054862 4.152320 9.743704 1.936768 39 H 5.212545 3.575180 4.906189 11.446194 2.725264 40 H 7.583434 5.777003 5.185585 15.052839 4.715123 41 H 7.523154 5.201528 5.603397 13.908890 4.717988 42 H 6.402576 3.226333 2.155260 13.077008 3.916685 43 H 3.358764 7.324505 8.677479 7.724790 5.770808 44 H 7.266230 2.101917 2.151048 12.364427 4.910836 45 H 4.092570 8.464780 10.136935 5.635981 7.100514 46 H 2.470132 5.936648 8.096383 5.651319 4.807449 47 H 5.842892 9.923969 11.780488 3.489069 8.902919 48 H 4.861855 7.898096 10.099430 3.487737 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839905 4.494283 17 C 3.548895 3.660674 1.395495 3.583535 4.888896 18 C 3.671031 4.426068 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853320 5.829663 20 C 4.723401 4.816130 2.436818 4.643010 6.145141 21 C 4.797942 2.527898 3.431184 6.002853 5.394394 22 C 3.914093 4.506861 6.162547 4.777026 2.434703 23 C 5.056936 5.074037 2.788912 5.161393 6.512909 24 C 4.940221 5.573972 7.020010 5.312583 3.585404 25 C 5.598248 3.473944 4.010391 6.516029 6.180356 26 C 6.159378 6.719141 8.317385 6.569566 4.720265 27 C 5.225673 5.826551 7.025382 5.365121 4.128029 28 C 7.354589 7.858941 9.422854 7.643908 5.971501 29 C 6.589078 7.108366 8.299667 6.632214 5.513669 30 C 7.537820 8.027516 9.414130 7.669838 6.301561 31 C 8.921740 9.365552 10.722731 8.981855 7.721682 32 H 1.094982 2.806172 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721738 1.089870 2.897504 4.203614 3.034241 35 H 2.160695 4.172804 3.509394 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227618 2.450270 2.685506 3.766777 3.750383 39 H 3.735669 3.917088 2.133653 3.578357 4.908652 40 H 5.159246 5.044453 3.426079 5.644750 6.480122 41 H 5.604436 5.735429 3.423563 5.339639 6.999262 42 H 4.942133 2.860751 3.752292 6.229765 5.529370 43 H 4.948823 5.364558 7.159266 5.825706 3.494256 44 H 6.457683 4.457044 4.797588 7.243218 7.037839 45 H 6.334161 6.888868 8.583802 6.863605 4.839091 46 H 4.581570 5.217828 6.174404 4.623675 3.728505 47 H 8.291675 8.766764 10.410581 8.612633 6.866393 48 H 7.060887 7.545692 8.551015 6.972854 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767557 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402598 4.184850 6.871084 4.129548 4.804618 22 C 6.652766 7.247261 1.368387 8.008432 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745873 1.475047 9.258594 9.117026 25 C 4.534742 4.152847 7.385252 5.131159 4.785198 26 C 9.126267 9.106657 2.508024 10.487706 10.473743 27 C 8.100021 7.516489 2.484482 9.396014 8.888723 28 C 10.322350 10.101145 3.778898 11.675169 11.479556 29 C 9.423557 8.688062 3.763899 10.701176 10.047563 30 C 10.454798 9.913669 4.266649 11.771449 11.286283 31 C 11.808810 11.139380 5.704549 13.109993 12.500597 32 H 2.766073 3.847363 4.314957 3.986234 4.812353 33 H 4.123164 4.470965 3.661025 5.449162 5.722545 34 H 2.941939 4.209913 4.682399 4.229710 5.209676 35 H 4.550427 3.773947 4.072067 5.566395 4.932705 36 H 3.379805 2.959412 5.335496 4.154858 3.803475 37 H 4.573613 4.590056 4.289795 5.531350 5.540834 38 H 3.962457 2.850668 4.918418 5.012230 4.164727 39 H 3.355144 1.083636 6.547197 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336147 4.693457 7.096409 3.998018 5.204685 43 H 7.568393 8.282366 2.213758 8.915576 9.545276 44 H 5.408974 4.672090 8.125675 5.877824 5.187684 45 H 9.249603 9.498256 2.735427 10.614454 10.840275 46 H 7.331521 6.551546 2.673655 8.582548 7.912739 47 H 11.258273 11.134485 4.655109 12.620055 12.511600 48 H 9.762792 8.771995 4.633949 10.984688 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838807 0.000000 23 C 4.756384 8.826559 0.000000 24 C 7.935979 2.536607 9.768552 0.000000 25 C 2.091640 7.702876 5.217580 8.164001 0.000000 26 C 9.019648 3.022337 11.072348 1.401398 9.329268 27 C 8.102233 3.766835 9.714423 1.400883 7.982259 28 C 10.096246 4.404154 12.175170 2.421992 10.203755 29 C 9.283228 4.948128 10.949264 2.422092 8.983946 30 C 10.214393 5.202876 12.118757 2.791739 10.045995 31 C 11.476865 6.616594 13.395762 4.229656 11.165125 32 H 4.769642 4.230353 4.839224 5.697246 5.924816 33 H 3.245563 3.817826 6.101949 4.694178 3.888760 34 H 2.642640 4.446231 5.187800 5.973812 4.134748 35 H 6.321468 4.870489 5.692968 4.864235 6.511044 36 H 5.984247 5.798385 4.301781 6.375708 6.461942 37 H 6.875026 4.677481 5.930373 5.330656 7.535832 38 H 3.770722 5.622565 5.056355 5.623918 3.250709 39 H 4.679909 7.217280 3.372181 7.354275 4.237052 40 H 4.581945 8.525232 2.163095 9.987343 5.830075 41 H 5.641203 9.388979 2.141594 9.781053 5.299107 42 H 1.081186 6.863244 4.882243 8.275343 3.152559 43 H 7.558678 1.079931 9.797257 2.941661 8.489013 44 H 3.136003 8.552048 5.751023 8.775864 1.080514 45 H 9.163858 2.726648 11.317426 2.162044 9.695362 46 H 7.457110 4.031384 8.803726 2.146765 7.220774 47 H 10.970513 5.067831 13.169756 3.406303 11.140349 48 H 9.612626 5.890394 11.101024 3.406752 9.088441 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152852 8.075671 7.531879 8.391885 33 H 5.793964 4.974061 6.893713 6.218464 7.075101 34 H 7.004471 6.441815 8.237033 7.763161 8.570202 35 H 6.184701 4.663338 7.125244 5.846752 6.979252 36 H 7.651417 6.350104 8.709234 7.585748 8.679472 37 H 6.461352 5.534582 7.555037 6.775366 7.690668 38 H 6.962703 5.268635 7.825761 6.358749 7.562017 39 H 8.745065 6.945769 9.631624 8.025412 9.311102 40 H 11.158248 10.231461 12.394074 11.563459 12.578621 41 H 11.162327 9.422291 12.094412 10.502067 11.793525 42 H 9.289262 8.602882 10.445441 9.838539 10.693850 43 H 2.915831 4.304335 4.246505 5.302463 5.276731 44 H 9.947861 8.450138 10.721550 9.342909 10.443878 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400802 3.328656 0.000000 34 H 9.948936 2.561723 1.782501 0.000000 35 H 8.227830 3.061641 4.270749 4.700126 0.000000 36 H 9.964092 2.502124 4.748384 4.521420 1.777446 37 H 9.003266 2.487970 4.909420 4.831387 1.774742 38 H 8.742585 4.038741 2.568719 3.507329 3.451261 39 H 10.468096 4.301952 4.513871 4.670640 3.444758 40 H 13.943659 4.520844 6.127501 4.696107 6.452382 41 H 12.943703 5.786638 6.577091 6.217059 5.483999 42 H 12.003001 4.678380 3.636202 2.534514 6.707316 43 H 6.618761 5.166374 4.632644 5.208069 5.933090 44 H 11.474926 6.864968 4.778419 5.186551 7.124940 45 H 4.587305 6.825602 5.997879 7.008158 6.640113 46 H 4.600529 5.593201 4.470930 5.942181 3.822968 47 H 2.674482 8.950907 7.788123 9.076903 8.139959 48 H 2.673191 8.068385 6.704383 8.303154 6.075084 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801582 0.000000 39 H 3.097208 4.633684 2.389005 0.000000 40 H 4.973712 6.199892 5.988072 4.955817 0.000000 41 H 4.461146 6.230692 4.723858 2.501634 4.297754 42 H 6.204782 6.991356 4.582093 5.345870 4.213196 43 H 6.842569 5.654552 6.600926 8.272239 9.366271 44 H 7.148834 8.296942 3.767692 4.597776 6.605417 45 H 7.951042 6.661124 7.482470 9.248829 11.197188 46 H 5.534212 4.945377 4.347676 5.924008 9.469615 47 H 9.689440 8.460535 8.859892 10.691176 13.301841 48 H 7.841337 7.199094 6.451501 8.004087 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127454 0.000000 43 H 10.431396 7.514611 0.000000 44 H 5.501803 4.169017 9.341499 0.000000 45 H 11.600507 9.311755 2.266637 10.393262 0.000000 46 H 8.400485 8.025074 4.774358 7.657015 4.295509 47 H 13.147514 11.272924 4.702305 11.668655 2.461120 48 H 10.446421 10.258392 6.322363 9.332943 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911418133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3439 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000608 -0.000003191 -0.000002006 2 9 0.000000531 -0.000002426 -0.000000006 3 9 -0.000000240 0.000001285 0.000000748 4 8 -0.000000298 0.000001417 0.000000643 5 7 -0.000000185 -0.000001095 0.000002998 6 7 0.000000401 -0.000000143 -0.000001465 7 7 -0.000000312 0.000000227 0.000003447 8 7 0.000000189 -0.000001224 0.000005452 9 7 -0.000000398 0.000002769 -0.000001281 10 6 0.000000266 -0.000000052 0.000000299 11 6 0.000000127 -0.000000423 -0.000001515 12 6 0.000000330 -0.000001505 0.000001514 13 6 -0.000000032 0.000000446 0.000000306 14 6 -0.000000082 0.000000944 -0.000002784 15 6 0.000000167 -0.000001063 -0.000001613 16 6 0.000000126 -0.000000928 0.000000463 17 6 -0.000000696 0.000001923 0.000000409 18 6 0.000000482 -0.000001111 -0.000001812 19 6 -0.000000131 -0.000000601 0.000000108 20 6 -0.000000508 0.000002234 0.000000949 21 6 0.000000020 -0.000001911 0.000004257 22 6 0.000000813 -0.000002674 -0.000002087 23 6 -0.000000179 0.000001001 0.000000529 24 6 0.000000084 -0.000000362 -0.000001602 25 6 -0.000000288 -0.000000027 0.000005464 26 6 0.000000200 -0.000001137 -0.000002130 27 6 -0.000000251 0.000001297 -0.000000991 28 6 0.000000187 -0.000000371 -0.000001837 29 6 -0.000000435 0.000002095 -0.000000957 30 6 -0.000000063 0.000001330 -0.000001546 31 6 -0.000000525 0.000002057 -0.000001236 32 1 0.000000397 -0.000001412 -0.000001898 33 1 0.000000238 -0.000001402 0.000001614 34 1 0.000000428 -0.000002623 0.000001083 35 1 -0.000000269 0.000002036 -0.000002394 36 1 -0.000000160 0.000001476 -0.000002664 37 1 0.000000109 0.000000688 -0.000004008 38 1 -0.000000492 0.000001577 0.000001903 39 1 -0.000000622 0.000002881 0.000000924 40 1 0.000000381 -0.000001589 0.000000188 41 1 -0.000000792 0.000003462 0.000001113 42 1 0.000000459 -0.000003110 0.000003492 43 1 0.000000957 -0.000003716 -0.000002114 44 1 -0.000000586 0.000000994 0.000006254 45 1 0.000000678 -0.000002396 -0.000002515 46 1 -0.000000336 0.000001968 -0.000000791 47 1 0.000000383 -0.000001009 -0.000002290 48 1 -0.000000682 0.000003392 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000088 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 4.32D-11 DEPred=-2.62D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.35516130D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981771D-03 Quartic linear search produced a step of -0.81915. Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56162 0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04077 0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00001 -0.00000 -0.00001 -2.90087 D6 -0.82199 -0.00000 -0.00001 -0.00000 -0.00001 -0.82201 D7 1.30000 0.00000 -0.00001 -0.00000 -0.00001 1.29998 D8 3.02897 0.00000 0.00002 0.00000 0.00002 3.02899 D9 0.01396 0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00002 0.00000 0.00002 -1.01975 D11 1.05770 0.00000 0.00002 0.00000 0.00002 1.05772 D12 3.12696 0.00000 0.00002 0.00000 0.00002 3.12698 D13 1.96669 0.00000 0.00005 0.00000 0.00005 1.96673 D14 -2.23903 0.00000 0.00005 0.00000 0.00005 -2.23899 D15 -0.16977 0.00000 0.00005 0.00000 0.00005 -0.16972 D16 -0.01977 -0.00000 0.00000 -0.00000 0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 -0.00002 0.00000 -0.00002 -3.01912 D19 0.12976 -0.00000 -0.00003 0.00000 -0.00003 0.12974 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00050 0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 -0.00000 0.00000 -0.92971 D31 1.22382 0.00000 0.00000 -0.00000 0.00000 1.22383 D32 -3.00989 0.00000 0.00000 -0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00000 -0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 -0.00000 0.00000 -0.84227 D35 1.20721 0.00000 0.00000 -0.00000 0.00000 1.20721 D36 1.16423 -0.00000 0.00000 -0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 -0.00000 0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 -0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 -0.00000 0.00000 0.00000 1.25772 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 -0.00000 0.00000 -0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00001 -3.04298 D49 0.09974 0.00000 0.00001 0.00000 0.00001 0.09975 D50 1.18182 -0.00000 0.00000 0.00000 0.00001 1.18183 D51 -1.95864 0.00000 0.00001 0.00000 0.00001 -1.95863 D52 -0.93700 0.00000 0.00001 0.00000 0.00001 -0.93700 D53 2.20573 0.00000 0.00001 0.00000 0.00001 2.20574 D54 1.10591 -0.00000 0.00000 -0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 -0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 -0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 -0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 -0.00000 0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 -0.00000 0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 0.00000 3.13893 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00001 0.00000 0.00001 -2.95748 D90 0.18416 0.00000 0.00001 0.00000 0.00001 0.18417 D91 0.19219 0.00000 0.00001 0.00000 0.00001 0.19220 D92 -2.94935 0.00000 0.00001 0.00000 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.137132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758478 -1.549774 2.613155 2 9 0 -3.555810 -0.925765 1.739883 3 9 0 -6.938353 -0.987076 -1.492560 4 8 0 -0.783353 0.307711 -1.220972 5 7 0 -2.204888 2.004742 0.785056 6 7 0 1.569472 -1.036506 0.238546 7 7 0 -1.995523 2.742849 -0.324612 8 7 0 -3.831043 3.466096 0.764920 9 7 0 8.697605 0.778794 -1.731833 10 6 0 -1.506805 -0.179102 -0.116117 11 6 0 -0.867425 -1.537317 0.291544 12 6 0 -1.388672 0.834269 1.047750 13 6 0 -2.976217 -0.397398 -0.489828 14 6 0 -0.783726 -2.490948 -0.902948 15 6 0 0.499031 -1.348834 0.899826 16 6 0 -3.934698 -0.765123 0.452713 17 6 0 -3.419992 -0.236724 -1.803088 18 6 0 2.669531 -0.932281 1.066360 19 6 0 -5.270007 -0.969415 0.152024 20 6 0 -4.751630 -0.432648 -2.158585 21 6 0 -3.307918 2.438387 1.413218 22 6 0 2.416820 -1.173168 2.389460 23 6 0 -5.651478 -0.795735 -1.169783 24 6 0 3.974362 -0.574138 0.479068 25 6 0 -2.994503 3.608089 -0.292223 26 6 0 5.158470 -0.666104 1.222941 27 6 0 4.034978 -0.132612 -0.849034 28 6 0 6.375831 -0.316992 0.660365 29 6 0 5.247863 0.217511 -1.423042 30 6 0 6.421633 0.126966 -0.666850 31 6 0 7.682351 0.488007 -1.256632 32 1 0 -1.519062 -1.968851 1.058442 33 1 0 -0.344500 1.144788 1.133293 34 1 0 -1.720154 0.407366 1.994159 35 1 0 -0.125938 -2.073305 -1.665882 36 1 0 -1.773975 -2.651236 -1.335299 37 1 0 -0.383423 -3.454989 -0.582202 38 1 0 -1.027236 1.242322 -1.341120 39 1 0 -2.694797 0.040866 -2.558934 40 1 0 -5.980318 -1.250621 0.919218 41 1 0 -5.092953 -0.308939 -3.179137 42 1 0 -3.676097 1.985262 2.323210 43 1 0 3.096199 -1.142911 3.228375 44 1 0 -3.115938 4.364877 -1.053823 45 1 0 5.135627 -1.024042 2.246405 46 1 0 3.118266 -0.065524 -1.422777 47 1 0 7.289902 -0.391370 1.238470 48 1 0 5.291614 0.561360 -2.450343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741551 4.679107 0.000000 4 O 4.530786 4.239651 6.295574 0.000000 5 N 4.975747 3.365198 6.045180 2.987445 0.000000 6 N 2.561234 5.341796 8.682295 3.077808 4.877874 7 N 5.885712 4.489472 6.301429 2.864038 1.349073 8 N 7.045468 4.507189 5.880674 4.817424 2.186399 9 N 9.345099 12.849299 15.737176 9.506391 11.256199 10 C 3.802522 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114337 6.351532 2.387238 3.818186 12 C 3.569930 2.876326 6.369414 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826757 14 C 3.953123 4.137487 6.363073 2.816670 5.008022 15 C 1.744472 4.162501 7.821065 2.981013 4.309387 16 C 5.225809 1.351358 3.585428 3.726013 3.282507 17 C 6.219880 3.611906 3.610861 2.754475 3.633062 18 C 2.534955 6.261672 9.942962 4.323411 5.697824 19 C 6.537324 2.337022 2.342722 4.862739 4.317557 20 C 7.374195 4.107457 2.352176 4.144209 4.592580 21 C 5.820726 3.389053 5.775586 4.225183 1.341384 22 C 1.715217 6.012941 10.130349 5.046715 5.833816 23 C 7.481091 3.588159 1.340464 4.991878 4.852118 24 C 3.980968 7.643087 11.097080 5.128709 6.702789 25 C 7.009253 5.000035 6.173354 4.079736 2.086802 26 C 4.698244 8.733460 12.402019 6.498176 7.845011 27 C 4.972982 8.059258 11.025345 4.852684 6.795179 28 C 6.073532 10.008668 13.503761 7.428566 8.890148 29 C 6.290370 9.424214 12.245804 6.035274 7.975800 30 C 6.755828 10.317460 13.431757 7.228523 8.947119 31 C 8.189494 11.716403 14.696819 8.467699 10.209136 32 H 2.789255 2.387620 6.069613 3.304503 4.041601 33 H 3.266070 3.868806 7.410725 2.536899 2.078902 34 H 3.218256 2.282877 6.428940 3.350314 2.061191 35 H 4.400731 4.967907 6.900646 2.509857 5.192264 36 H 4.818384 3.950813 5.428163 3.122462 5.134172 37 H 3.891540 4.674728 7.063034 3.837432 5.915724 38 H 5.159541 4.537275 6.319371 0.973350 2.547307 39 H 6.419169 4.489492 4.494617 2.348396 3.908848 40 H 6.954874 2.580167 2.608440 5.832431 4.986909 41 H 8.326438 5.190380 2.590350 4.773607 5.422995 42 H 5.678556 2.971332 5.834141 4.872717 2.128557 43 H 2.451321 6.819970 11.090705 6.078810 6.631670 44 H 7.964981 5.999098 6.591414 4.682893 3.127575 45 H 4.423837 8.706738 12.639708 6.987890 8.074170 46 H 4.905134 7.435437 10.098996 3.924623 6.123438 47 H 6.774302 10.870440 14.500228 8.468472 9.802957 48 H 7.116546 9.901841 12.364752 6.203299 8.291484 6 7 8 9 10 6 N 0.000000 7 N 5.225884 0.000000 8 N 7.050961 2.253729 0.000000 9 N 7.614984 10.962699 13.054592 0.000000 10 C 3.213162 2.969867 4.412003 10.375841 0.000000 11 C 2.488390 4.469013 5.834489 10.047299 1.555552 12 C 3.592384 2.427823 3.601622 10.462415 1.547728 13 C 4.647825 3.293965 4.151109 11.798480 1.531824 14 C 2.992649 5.403291 6.895962 10.063493 2.546876 15 C 1.296412 4.946101 6.476981 8.869557 2.534520 16 C 5.515016 4.082952 4.243988 12.912435 2.561572 17 C 5.450015 3.618405 4.524876 12.160283 2.551367 18 C 1.380677 6.099518 7.854556 6.862604 4.405373 19 C 6.840355 4.972959 4.703192 14.202089 3.854631 20 C 6.787283 4.587305 4.959291 13.510427 3.842506 21 C 6.102759 2.198893 1.322927 12.521109 3.526205 22 C 2.315838 6.493855 7.949698 7.761666 4.760349 23 C 7.360942 5.157702 5.021978 14.446149 4.320736 24 C 2.460718 6.876615 8.793722 5.387720 5.527522 25 C 6.533287 1.321987 1.355548 12.115394 4.072723 26 C 3.739938 8.074373 9.904353 4.831552 6.815874 27 C 2.842284 6.701511 8.799422 4.832192 5.590232 28 C 4.878188 8.967295 10.885906 3.509130 7.921987 29 C 4.226582 7.749227 9.887720 3.508719 6.891364 30 C 5.071181 8.820912 10.877367 2.595980 7.953434 31 C 6.475105 9.980693 12.062915 1.158064 9.283663 32 H 3.328745 4.933556 5.913549 10.941457 2.140781 33 H 3.036758 2.721243 4.204777 9.492236 2.159784 34 H 3.998573 3.302576 3.914423 11.070261 2.200620 35 H 2.752493 5.337574 7.093769 9.273281 2.810084 36 H 4.032739 5.492424 6.787061 11.026166 2.769337 37 H 3.215041 6.409244 7.848709 10.085219 3.494375 38 H 3.798854 2.054860 4.152338 9.743718 1.936767 39 H 5.212543 3.575177 4.906247 11.446198 2.725264 40 H 7.583434 5.776980 5.185616 15.052840 4.715123 41 H 7.523153 5.201519 5.603472 13.908894 4.717988 42 H 6.402570 3.226334 2.155260 13.076981 3.916710 43 H 3.358764 7.324513 8.677456 7.724788 5.770806 44 H 7.266239 2.101917 2.151048 12.364444 4.910840 45 H 4.092568 8.464803 10.136927 5.635981 7.100517 46 H 2.470135 5.936646 8.096373 5.651319 4.807447 47 H 5.842891 9.923995 11.780480 3.489069 8.902922 48 H 4.861856 7.898101 10.099420 3.487736 7.226023 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889851 3.861828 2.489957 0.000000 16 C 3.167084 3.065024 1.393661 3.839910 4.494283 17 C 3.548890 3.660678 1.395495 3.583528 4.888893 18 C 3.671031 4.426065 5.880671 4.269965 2.216375 19 C 4.441250 4.372684 2.449622 4.853323 5.829663 20 C 4.723396 4.816135 2.436818 4.643003 6.145138 21 C 4.797956 2.527898 3.431222 6.002875 5.394393 22 C 3.914093 4.506857 6.162546 4.777027 2.434704 23 C 5.056934 5.074040 2.788912 5.161391 6.512907 24 C 4.940221 5.573970 7.020011 5.312582 3.585404 25 C 5.598254 3.473946 4.010400 6.516039 6.180359 26 C 6.159377 6.719142 8.317386 6.569562 4.720264 27 C 5.225674 5.826545 7.025383 5.365125 4.128030 28 C 7.354589 7.858942 9.422856 7.643905 5.971500 29 C 6.589080 7.108361 8.299668 6.632218 5.513670 30 C 7.537820 8.027515 9.414132 7.669838 6.301561 31 C 8.921741 9.365550 10.722733 8.981855 7.721682 32 H 1.094982 2.806171 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455257 4.190200 2.642764 34 H 2.721735 1.089870 2.897504 4.203612 3.034236 35 H 2.160695 4.172803 3.509396 1.090494 2.738303 36 H 2.170084 4.239826 2.690723 1.092343 3.443631 37 H 2.162210 4.697339 4.009984 1.092015 2.722319 38 H 3.227619 2.450274 2.685500 3.766775 3.750389 39 H 3.735662 3.917093 2.133652 3.578345 4.908647 40 H 5.159248 5.044452 3.426079 5.644755 6.480122 41 H 5.604430 5.735434 3.423563 5.339629 6.999258 42 H 4.942153 2.860752 3.752343 6.229796 5.529368 43 H 4.948824 5.364553 7.159264 5.825707 3.494256 44 H 6.457687 4.457046 4.797591 7.243225 7.037844 45 H 6.334159 6.888872 8.583803 6.863598 4.839089 46 H 4.581573 5.217818 6.174404 4.623683 3.728507 47 H 8.291674 8.766767 10.410584 8.612629 6.866392 48 H 7.060889 7.545685 8.551016 6.972860 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767556 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402631 4.184902 6.871071 4.129590 4.804677 22 C 6.652764 7.247259 1.368387 8.008430 8.521723 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911410 7.745873 1.475047 9.258594 9.117027 25 C 4.534741 4.152871 7.385255 5.131161 4.785223 26 C 9.126267 9.106658 2.508024 10.487706 10.473743 27 C 8.100022 7.516491 2.484482 9.396015 8.888725 28 C 10.322351 10.101147 3.778898 11.675170 11.479557 29 C 9.423558 8.688064 3.763899 10.701178 10.047566 30 C 10.454800 9.913672 4.266649 11.771451 11.286286 31 C 11.808811 11.139383 5.704548 13.109995 12.500600 32 H 2.766074 3.847357 4.314957 3.986233 4.812346 33 H 4.123163 4.470969 3.661022 5.449162 5.722549 34 H 2.941937 4.209916 4.682393 4.229709 5.209679 35 H 4.550432 3.773943 4.072067 5.566399 4.932701 36 H 3.379812 2.959402 5.335496 4.154863 3.803466 37 H 4.573618 4.590048 4.289795 5.531353 5.540826 38 H 3.962450 2.850662 4.918429 5.012222 4.164720 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336203 4.693522 7.096389 3.998088 5.204762 43 H 7.568391 8.282364 2.213758 8.915573 9.545273 44 H 5.408967 4.672107 8.125683 5.877818 5.187701 45 H 9.249603 9.498256 2.735426 10.614454 10.840274 46 H 7.331521 6.551547 2.673655 8.582549 7.912741 47 H 11.258275 11.134488 4.655109 12.620056 12.511602 48 H 9.762793 8.771998 4.633949 10.984691 10.096531 21 22 23 24 25 21 C 0.000000 22 C 6.838787 0.000000 23 C 4.756439 8.826556 0.000000 24 C 7.935966 2.536607 9.768552 0.000000 25 C 2.091640 7.702873 5.217594 8.164006 0.000000 26 C 9.019634 3.022338 11.072348 1.401398 9.329277 27 C 8.102219 3.766834 9.714425 1.400883 7.982261 28 C 10.096232 4.404154 12.175171 2.421992 10.203766 29 C 9.283213 4.948127 10.949266 2.422092 8.983950 30 C 10.214378 5.202875 12.118759 2.791739 10.046003 31 C 11.476851 6.616593 13.395765 4.229655 11.165134 32 H 4.769656 4.230353 4.839220 5.697246 5.924819 33 H 3.245552 3.817822 6.101951 4.694176 3.888761 34 H 2.642637 4.446224 5.187802 5.973807 4.134747 35 H 6.321489 4.870489 5.692968 4.864235 6.511055 36 H 5.984278 5.798386 4.301779 6.375708 6.461953 37 H 6.875045 4.677482 5.930369 5.330656 7.535840 38 H 3.770738 5.622574 5.056347 5.623930 3.250720 39 H 4.679959 7.217278 3.372181 7.354275 4.237084 40 H 4.581979 8.525229 2.163095 9.987343 5.830072 41 H 5.641266 9.388976 2.141594 9.781054 5.299139 42 H 1.081186 6.863214 4.882322 8.275320 3.152559 43 H 7.558651 1.079931 9.797254 2.941661 8.489008 44 H 3.136003 8.552050 5.751028 8.775875 1.080514 45 H 9.163846 2.726649 11.317424 2.162043 9.695374 46 H 7.457096 4.031383 8.803728 2.146765 7.220771 47 H 10.970499 5.067832 13.169757 3.406303 11.140362 48 H 9.612611 5.890393 11.101027 3.406751 9.088442 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152854 8.075670 7.531880 8.391885 33 H 5.793966 4.974052 6.893715 6.218457 7.075099 34 H 7.004469 6.441807 8.237031 7.763155 8.570198 35 H 6.184698 4.663342 7.125241 5.846756 6.979252 36 H 7.651414 6.350107 8.709231 7.585751 8.679472 37 H 6.461346 5.534588 7.555032 6.775371 7.690667 38 H 6.962719 5.268643 7.825777 6.358758 7.562030 39 H 8.745066 6.945770 9.631626 8.025415 9.311105 40 H 11.158248 10.231462 12.394074 11.563461 12.578622 41 H 11.162327 9.422293 12.094414 10.502071 11.793528 42 H 9.289236 8.602861 10.445415 9.838517 10.693825 43 H 2.915831 4.304332 4.246505 5.302460 5.276730 44 H 9.947877 8.450145 10.721568 9.342919 10.443893 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400799 3.328656 0.000000 34 H 9.948932 2.561721 1.782501 0.000000 35 H 8.227830 3.061641 4.270747 4.700123 0.000000 36 H 9.964092 2.502124 4.748383 4.521420 1.777446 37 H 9.003265 2.487970 4.909418 4.831384 1.774742 38 H 8.742598 4.038741 2.568727 3.507332 3.451260 39 H 10.468100 4.301944 4.513876 4.670643 3.444748 40 H 13.943660 4.520845 6.127500 4.696106 6.452387 41 H 12.943707 5.786630 6.577096 6.217063 5.483992 42 H 12.002974 4.678402 3.636185 2.534510 6.707343 43 H 6.618759 5.166375 4.632639 5.208062 5.933090 44 H 11.474942 6.864969 4.778422 5.186550 7.124950 45 H 4.587305 6.825600 5.997885 7.008159 6.640107 46 H 4.600529 5.593203 4.470917 5.942171 3.822977 47 H 2.674482 8.950906 7.788128 9.076903 8.139954 48 H 2.673190 8.068387 6.704373 8.303145 6.075090 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964523 4.801581 0.000000 39 H 3.097192 4.633671 2.389001 0.000000 40 H 4.973719 6.199897 5.988064 4.955817 0.000000 41 H 4.461133 6.230680 4.723852 2.501634 4.297755 42 H 6.204826 6.991384 4.582111 5.345929 4.213260 43 H 6.842570 5.654554 6.600935 8.272237 9.366268 44 H 7.148841 8.296949 3.767701 4.597803 6.605405 45 H 7.951036 6.661114 7.482487 9.248829 11.197186 46 H 5.534220 4.945389 4.347679 5.924008 9.469616 47 H 9.689435 8.460528 8.859910 10.691179 13.301841 48 H 7.841343 7.199102 6.451508 8.004091 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127533 0.000000 43 H 10.431393 7.514572 0.000000 44 H 5.501827 4.169017 9.341499 0.000000 45 H 11.600506 9.311729 2.266641 10.393281 0.000000 46 H 8.400487 8.025056 4.774355 7.657016 4.295509 47 H 13.147515 11.272896 4.702306 11.668676 2.461120 48 H 10.446426 10.258370 6.322360 9.332950 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5902711763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2737 1990. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000817 -0.000003179 -0.000001978 2 9 0.000000509 -0.000002404 -0.000000133 3 9 -0.000000342 0.000001282 0.000000712 4 8 -0.000000403 0.000001392 0.000000660 5 7 0.000000223 -0.000000991 0.000003311 6 7 0.000000132 -0.000000177 -0.000001588 7 7 -0.000000209 0.000000262 0.000004091 8 7 -0.000000115 -0.000001252 0.000005292 9 7 -0.000000491 0.000002756 -0.000001229 10 6 -0.000000059 -0.000000017 0.000000324 11 6 0.000000171 -0.000000443 -0.000001526 12 6 0.000000075 -0.000001434 0.000001407 13 6 -0.000000137 0.000000300 0.000000396 14 6 -0.000000063 0.000001016 -0.000002732 15 6 0.000000343 -0.000001065 -0.000001688 16 6 0.000000218 -0.000000887 0.000000177 17 6 -0.000000423 0.000001956 0.000000767 18 6 0.000000323 -0.000001137 -0.000001721 19 6 0.000000146 -0.000000601 0.000000320 20 6 -0.000000537 0.000002272 0.000000805 21 6 0.000000090 -0.000002164 0.000003792 22 6 0.000000721 -0.000002764 -0.000001939 23 6 -0.000000253 0.000000967 0.000000620 24 6 0.000000157 -0.000000320 -0.000001648 25 6 -0.000000378 0.000000099 0.000005282 26 6 0.000000383 -0.000001125 -0.000002037 27 6 -0.000000220 0.000001310 -0.000001130 28 6 0.000000215 -0.000000342 -0.000001965 29 6 -0.000000377 0.000002117 -0.000000994 30 6 -0.000000157 0.000001281 -0.000001428 31 6 -0.000000416 0.000002075 -0.000001288 32 1 0.000000436 -0.000001427 -0.000001909 33 1 0.000000217 -0.000001443 0.000001517 34 1 0.000000542 -0.000002535 0.000001073 35 1 -0.000000284 0.000002007 -0.000002395 36 1 -0.000000147 0.000001472 -0.000002662 37 1 0.000000113 0.000000663 -0.000004015 38 1 -0.000000396 0.000001555 0.000001909 39 1 -0.000000674 0.000002898 0.000000857 40 1 0.000000328 -0.000001595 0.000000141 41 1 -0.000000815 0.000003481 0.000001053 42 1 0.000000468 -0.000003117 0.000003510 43 1 0.000000926 -0.000003734 -0.000002106 44 1 -0.000000601 0.000001038 0.000006247 45 1 0.000000659 -0.000002374 -0.000002493 46 1 -0.000000371 0.000001948 -0.000000787 47 1 0.000000343 -0.000000986 -0.000002285 48 1 -0.000000688 0.000003366 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000029 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -5.32D-11 DEPred=-4.14D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.60784060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82201 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29998 0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02899 -0.00000 0.00000 -0.00002 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00002 -0.00002 -1.01977 D11 1.05772 -0.00000 0.00000 -0.00002 -0.00002 1.05770 D12 3.12698 -0.00000 0.00000 -0.00002 -0.00002 3.12696 D13 1.96673 -0.00000 0.00000 -0.00005 -0.00005 1.96669 D14 -2.23899 -0.00000 0.00000 -0.00005 -0.00005 -2.23903 D15 -0.16972 -0.00000 0.00000 -0.00005 -0.00005 -0.16977 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00000 0.00002 0.00002 -3.01910 D19 0.12974 0.00000 0.00000 0.00002 0.00002 0.12976 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00000 -0.00000 -3.00988 D33 -2.99581 -0.00000 0.00000 -0.00000 -0.00000 -2.99581 D34 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 -0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04298 -0.00000 0.00000 -0.00001 -0.00001 -3.04299 D49 0.09975 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18183 0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93700 D53 2.20574 -0.00000 0.00000 -0.00001 -0.00001 2.20573 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 -0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25644 D66 0.88159 -0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D71 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 0.00000 -0.00001 -0.00001 -2.95750 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19220 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94933 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000016 0.000004 NO Predicted change in Energy=-1.781578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549781 2.613157 2 9 0 -3.555807 -0.925779 1.739884 3 9 0 -6.938353 -0.987059 -1.492555 4 8 0 -0.783351 0.307713 -1.220965 5 7 0 -2.204885 2.004743 0.785061 6 7 0 1.569473 -1.036506 0.238549 7 7 0 -1.995500 2.742862 -0.324596 8 7 0 -3.831066 3.466068 0.764884 9 7 0 8.697602 0.778797 -1.731839 10 6 0 -1.506804 -0.179102 -0.116111 11 6 0 -0.867424 -1.537318 0.291549 12 6 0 -1.388672 0.834269 1.047757 13 6 0 -2.976216 -0.397396 -0.489823 14 6 0 -0.783727 -2.490947 -0.902944 15 6 0 0.499033 -1.348836 0.899829 16 6 0 -3.934696 -0.765128 0.452716 17 6 0 -3.419991 -0.236708 -1.803081 18 6 0 2.669533 -0.932284 1.066360 19 6 0 -5.270005 -0.969415 0.152026 20 6 0 -4.751631 -0.432628 -2.158578 21 6 0 -3.307944 2.438363 1.413190 22 6 0 2.416825 -1.173175 2.389460 23 6 0 -5.651478 -0.795722 -1.169778 24 6 0 3.974364 -0.574139 0.479067 25 6 0 -2.994495 3.608084 -0.292231 26 6 0 5.158471 -0.666095 1.222942 27 6 0 4.034979 -0.132623 -0.849038 28 6 0 6.375831 -0.316981 0.660364 29 6 0 5.247862 0.217501 -1.423048 30 6 0 6.421633 0.126967 -0.666854 31 6 0 7.682349 0.488009 -1.256638 32 1 0 -1.519061 -1.968852 1.058448 33 1 0 -0.344499 1.144788 1.133302 34 1 0 -1.720157 0.407367 1.994166 35 1 0 -0.125941 -2.073304 -1.665879 36 1 0 -1.773977 -2.651234 -1.335294 37 1 0 -0.383424 -3.454988 -0.582200 38 1 0 -1.027223 1.242327 -1.341106 39 1 0 -2.694797 0.040888 -2.558925 40 1 0 -5.980316 -1.250627 0.919218 41 1 0 -5.092955 -0.308908 -3.179129 42 1 0 -3.676143 1.985224 2.323168 43 1 0 3.096205 -1.142921 3.228375 44 1 0 -3.115919 4.364877 -1.053829 45 1 0 5.135629 -1.024023 2.246409 46 1 0 3.118267 -0.065544 -1.422782 47 1 0 7.289902 -0.391350 1.238470 48 1 0 5.291613 0.561342 -2.450352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530786 4.239651 6.295573 0.000000 5 N 4.975754 3.365209 6.045175 2.987442 0.000000 6 N 2.561234 5.341793 8.682296 3.077805 4.877873 7 N 5.885710 4.489494 6.301447 2.864041 1.349073 8 N 7.045482 4.507185 5.880613 4.817403 2.186399 9 N 9.345099 12.849299 15.737173 9.506387 11.256196 10 C 3.802524 2.863679 5.661194 1.407507 2.463454 11 C 2.834359 3.114331 6.351535 2.387238 3.818187 12 C 3.569935 2.876331 6.369410 2.406403 1.450939 13 C 4.990435 2.363621 4.129372 2.416692 2.826756 14 C 3.953122 4.137477 6.363076 2.816670 5.008021 15 C 1.744472 4.162499 7.821068 2.981012 4.309389 16 C 5.225812 1.351358 3.585428 3.726012 3.282512 17 C 6.219885 3.611906 3.610862 2.754474 3.633052 18 C 2.534955 6.261672 9.942964 4.323408 5.697825 19 C 6.537328 2.337022 2.342722 4.862739 4.317559 20 C 7.374201 4.107456 2.352177 4.144209 4.592570 21 C 5.820742 3.389043 5.775529 4.225165 1.341385 22 C 1.715217 6.012942 10.130352 5.046714 5.833820 23 C 7.481096 3.588159 1.340464 4.991878 4.852113 24 C 3.980968 7.643087 11.097080 5.128706 6.702789 25 C 7.009258 5.000047 6.173340 4.079725 2.086802 26 C 4.698244 8.733459 12.402020 6.498172 7.845007 27 C 4.972983 8.059258 11.025343 4.852683 6.795183 28 C 6.073532 10.008667 13.503761 7.428562 8.890143 29 C 6.290370 9.424214 12.245801 6.035272 7.975802 30 C 6.755829 10.317459 13.431755 7.228520 8.947117 31 C 8.189495 11.716403 14.696817 8.467695 10.209134 32 H 2.789255 2.387612 6.069618 3.304503 4.041603 33 H 3.266074 3.868809 7.410722 2.536899 2.078901 34 H 3.218265 2.282881 6.428937 3.350314 2.061191 35 H 4.400730 4.967899 6.900647 2.509856 5.192262 36 H 4.818383 3.950801 5.428166 3.122463 5.134171 37 H 3.891538 4.674718 7.063039 3.837432 5.915724 38 H 5.159535 4.537281 6.319380 0.973350 2.547303 39 H 6.419174 4.489492 4.494617 2.348395 3.908834 40 H 6.954878 2.580167 2.608439 5.832431 4.986914 41 H 8.326444 5.190380 2.590350 4.773606 5.422981 42 H 5.678579 2.971303 5.834057 4.872696 2.128557 43 H 2.451321 6.819972 11.090709 6.078809 6.631676 44 H 7.964983 5.999114 6.591411 4.682883 3.127576 45 H 4.423837 8.706737 12.639710 6.987885 8.074163 46 H 4.905134 7.435437 10.098994 3.924624 6.123447 47 H 6.774302 10.870438 14.500228 8.468467 9.802950 48 H 7.116546 9.901840 12.364748 6.203299 8.291489 6 7 8 9 10 6 N 0.000000 7 N 5.225876 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614984 10.962678 13.054600 0.000000 10 C 3.213161 2.969875 4.411985 10.375840 0.000000 11 C 2.488390 4.469018 5.834474 10.047299 1.555552 12 C 3.592386 2.427822 3.601621 10.462416 1.547728 13 C 4.647824 3.293982 4.151073 11.798477 1.531824 14 C 2.992650 5.403298 6.895937 10.063493 2.546875 15 C 1.296411 4.946099 6.476980 8.869557 2.534520 16 C 5.515014 4.082975 4.243961 12.912434 2.561572 17 C 5.450017 3.618416 4.524818 12.160280 2.551367 18 C 1.380677 6.099507 7.854564 6.862604 4.405373 19 C 6.840354 4.972983 4.703154 14.202086 3.854631 20 C 6.787285 4.587317 4.959224 13.510423 3.842506 21 C 6.102761 2.198893 1.322927 12.521123 3.526186 22 C 2.315838 6.493847 7.949714 7.761667 4.760350 23 C 7.360943 5.157721 5.021920 14.446145 4.320736 24 C 2.460718 6.876601 8.793731 5.387720 5.527521 25 C 6.533280 1.321987 1.355548 12.115382 4.072716 26 C 3.739939 8.074352 9.904361 4.831552 6.815872 27 C 2.842283 6.701502 8.799431 4.832192 5.590233 28 C 4.878189 8.967271 10.885914 3.509129 7.921985 29 C 4.226581 7.749215 9.887728 3.508720 6.891364 30 C 5.071181 8.820893 10.877375 2.595980 7.953433 31 C 6.475105 9.980672 12.062923 1.158064 9.283662 32 H 3.328745 4.933564 5.913536 10.941457 2.140781 33 H 3.036761 2.721233 4.204785 9.492238 2.159784 34 H 3.998578 3.302576 3.914426 11.070265 2.200621 35 H 2.752493 5.337579 7.093744 9.273281 2.810083 36 H 4.032739 5.492436 6.787028 11.026166 2.769337 37 H 3.215041 6.409250 7.848687 10.085220 3.494375 38 H 3.798844 2.054862 4.152319 9.743703 1.936768 39 H 5.212546 3.575179 4.906187 11.446194 2.725264 40 H 7.583433 5.777005 5.185587 15.052839 4.715123 41 H 7.523155 5.201527 5.603396 13.908890 4.717988 42 H 6.402576 3.226333 2.155260 13.077008 3.916685 43 H 3.358764 7.324504 8.677479 7.724790 5.770808 44 H 7.266228 2.101917 2.151048 12.364423 4.910836 45 H 4.092570 8.464779 10.136935 5.635981 7.100515 46 H 2.470132 5.936646 8.096382 5.651319 4.807449 47 H 5.842892 9.923968 11.780487 3.489069 8.902919 48 H 4.861855 7.898093 10.099428 3.487737 7.226023 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839905 4.494283 17 C 3.548895 3.660674 1.395495 3.583536 4.888896 18 C 3.671031 4.426069 5.880671 4.269965 2.216375 19 C 4.441250 4.372683 2.449622 4.853320 5.829663 20 C 4.723401 4.816130 2.436818 4.643011 6.145141 21 C 4.797943 2.527898 3.431184 6.002853 5.394394 22 C 3.914093 4.506861 6.162547 4.777027 2.434704 23 C 5.056937 5.074037 2.788912 5.161393 6.512910 24 C 4.940221 5.573973 7.020010 5.312583 3.585404 25 C 5.598248 3.473944 4.010391 6.516029 6.180356 26 C 6.159378 6.719141 8.317385 6.569566 4.720265 27 C 5.225673 5.826551 7.025382 5.365121 4.128029 28 C 7.354590 7.858941 9.422854 7.643908 5.971501 29 C 6.589078 7.108366 8.299666 6.632214 5.513669 30 C 7.537820 8.027516 9.414130 7.669838 6.301561 31 C 8.921740 9.365551 10.722731 8.981855 7.721683 32 H 1.094982 2.806172 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642766 34 H 2.721738 1.089870 2.897504 4.203614 3.034242 35 H 2.160695 4.172804 3.509394 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697341 4.009984 1.092015 2.722319 38 H 3.227618 2.450270 2.685507 3.766777 3.750382 39 H 3.735669 3.917087 2.133652 3.578358 4.908652 40 H 5.159246 5.044453 3.426079 5.644750 6.480122 41 H 5.604436 5.735428 3.423563 5.339640 6.999263 42 H 4.942133 2.860751 3.752291 6.229765 5.529371 43 H 4.948823 5.364559 7.159266 5.825706 3.494256 44 H 6.457683 4.457044 4.797589 7.243218 7.037838 45 H 6.334161 6.888869 8.583802 6.863605 4.839091 46 H 4.581570 5.217828 6.174404 4.623675 3.728505 47 H 8.291675 8.766764 10.410581 8.612633 6.866393 48 H 7.060887 7.545692 8.551015 6.972855 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634783 6.767557 0.000000 19 C 1.383907 2.789598 7.992100 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402599 4.184849 6.871084 4.129548 4.804617 22 C 6.652766 7.247261 1.368387 8.008432 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745873 1.475047 9.258594 9.117027 25 C 4.534744 4.152847 7.385251 5.131160 4.785198 26 C 9.126267 9.106657 2.508024 10.487706 10.473743 27 C 8.100021 7.516490 2.484482 9.396014 8.888724 28 C 10.322350 10.101145 3.778898 11.675169 11.479556 29 C 9.423557 8.688062 3.763899 10.701176 10.047563 30 C 10.454798 9.913669 4.266649 11.771449 11.286284 31 C 11.808809 11.139380 5.704549 13.109993 12.500597 32 H 2.766073 3.847364 4.314957 3.986234 4.812354 33 H 4.123164 4.470965 3.661025 5.449162 5.722545 34 H 2.941938 4.209912 4.682400 4.229708 5.209674 35 H 4.550427 3.773948 4.072067 5.566395 4.932705 36 H 3.379805 2.959413 5.335496 4.154858 3.803476 37 H 4.573612 4.590057 4.289794 5.531350 5.540836 38 H 3.962458 2.850668 4.918417 5.012230 4.164727 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656956 1.082684 3.413447 41 H 3.839270 2.167378 8.869555 3.400619 1.083205 42 H 3.336147 4.693456 7.096410 3.998018 5.204683 43 H 7.568393 8.282366 2.213758 8.915576 9.545276 44 H 5.408976 4.672090 8.125674 5.877826 5.187684 45 H 9.249603 9.498257 2.735427 10.614455 10.840275 46 H 7.331521 6.551546 2.673655 8.582547 7.912739 47 H 11.258273 11.134485 4.655109 12.620055 12.511601 48 H 9.762792 8.771995 4.633949 10.984688 10.096527 21 22 23 24 25 21 C 0.000000 22 C 6.838807 0.000000 23 C 4.756383 8.826559 0.000000 24 C 7.935979 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217581 8.163999 0.000000 26 C 9.019648 3.022337 11.072349 1.401398 9.329266 27 C 8.102232 3.766835 9.714423 1.400883 7.982257 28 C 10.096245 4.404154 12.175170 2.421992 10.203753 29 C 9.283227 4.948128 10.949264 2.422092 8.983944 30 C 10.214392 5.202876 12.118757 2.791739 10.045993 31 C 11.476864 6.616594 13.395762 4.229656 11.165122 32 H 4.769643 4.230353 4.839225 5.697246 5.924817 33 H 3.245563 3.817826 6.101949 4.694179 3.888760 34 H 2.642640 4.446232 5.187799 5.973813 4.134748 35 H 6.321468 4.870489 5.692968 4.864235 6.511043 36 H 5.984247 5.798385 4.301782 6.375708 6.461942 37 H 6.875026 4.677481 5.930374 5.330656 7.535832 38 H 3.770721 5.622565 5.056356 5.623917 3.250708 39 H 4.679907 7.217281 3.372181 7.354275 4.237051 40 H 4.581945 8.525232 2.163095 9.987343 5.830077 41 H 5.641201 9.388979 2.141594 9.781054 5.299106 42 H 1.081186 6.863245 4.882242 8.275343 3.152559 43 H 7.558678 1.079931 9.797257 2.941661 8.489013 44 H 3.136003 8.552047 5.751025 8.775863 1.080514 45 H 9.163858 2.726648 11.317426 2.162044 9.695361 46 H 7.457109 4.031384 8.803726 2.146765 7.220772 47 H 10.970513 5.067831 13.169756 3.406303 11.140348 48 H 9.612625 5.890394 11.101024 3.406752 9.088438 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075671 7.531879 8.391885 33 H 5.793964 4.974061 6.893713 6.218464 7.075101 34 H 7.004472 6.441815 8.237033 7.763162 8.570203 35 H 6.184701 4.663338 7.125244 5.846752 6.979252 36 H 7.651417 6.350104 8.709234 7.585748 8.679472 37 H 6.461352 5.534582 7.555037 6.775366 7.690668 38 H 6.962702 5.268634 7.825760 6.358748 7.562016 39 H 8.745065 6.945769 9.631624 8.025413 9.311103 40 H 11.158248 10.231461 12.394074 11.563459 12.578621 41 H 11.162327 9.422292 12.094413 10.502068 11.793525 42 H 9.289263 8.602882 10.445442 9.838539 10.693850 43 H 2.915831 4.304335 4.246505 5.302463 5.276731 44 H 9.947859 8.450136 10.721547 9.342906 10.443875 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400802 3.328656 0.000000 34 H 9.948937 2.561723 1.782501 0.000000 35 H 8.227830 3.061641 4.270749 4.700126 0.000000 36 H 9.964093 2.502124 4.748384 4.521420 1.777446 37 H 9.003266 2.487970 4.909419 4.831387 1.774742 38 H 8.742584 4.038741 2.568719 3.507329 3.451260 39 H 10.468096 4.301952 4.513871 4.670639 3.444759 40 H 13.943659 4.520844 6.127501 4.696106 6.452382 41 H 12.943703 5.786639 6.577090 6.217057 5.484000 42 H 12.003000 4.678381 3.636202 2.534514 6.707316 43 H 6.618761 5.166374 4.632644 5.208071 5.933090 44 H 11.474922 6.864969 4.778419 5.186551 7.124939 45 H 4.587305 6.825602 5.997879 7.008159 6.640113 46 H 4.600529 5.593201 4.470930 5.942182 3.822968 47 H 2.674482 8.950907 7.788123 9.076904 8.139959 48 H 2.673191 8.068385 6.704383 8.303154 6.075084 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801581 0.000000 39 H 3.097209 4.633685 2.389005 0.000000 40 H 4.973712 6.199892 5.988073 4.955817 0.000000 41 H 4.461147 6.230694 4.723858 2.501634 4.297755 42 H 6.204782 6.991357 4.582093 5.345868 4.213196 43 H 6.842569 5.654552 6.600925 8.272240 9.366271 44 H 7.148835 8.296942 3.767692 4.597775 6.605419 45 H 7.951042 6.661124 7.482469 9.248829 11.197188 46 H 5.534212 4.945377 4.347676 5.924008 9.469615 47 H 9.689440 8.460535 8.859891 10.691177 13.301840 48 H 7.841337 7.199094 6.451500 8.004087 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127452 0.000000 43 H 10.431396 7.514612 0.000000 44 H 5.501802 4.169017 9.341498 0.000000 45 H 11.600508 9.311756 2.266637 10.393261 0.000000 46 H 8.400485 8.025073 4.774357 7.657012 4.295509 47 H 13.147514 11.272924 4.702305 11.668652 2.461120 48 H 10.446421 10.258391 6.322362 9.332939 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5911201971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3387 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3359 2814. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000624 -0.000003129 -0.000002011 2 9 0.000000528 -0.000002421 -0.000000001 3 9 -0.000000247 0.000001273 0.000000735 4 8 -0.000000278 0.000001414 0.000000660 5 7 -0.000000093 -0.000001123 0.000003034 6 7 0.000000339 -0.000000183 -0.000001474 7 7 -0.000000346 0.000000201 0.000003504 8 7 0.000000167 -0.000001225 0.000005399 9 7 -0.000000436 0.000002756 -0.000001264 10 6 0.000000207 -0.000000050 0.000000304 11 6 0.000000154 -0.000000411 -0.000001519 12 6 0.000000323 -0.000001518 0.000001515 13 6 -0.000000042 0.000000434 0.000000312 14 6 -0.000000073 0.000000955 -0.000002778 15 6 0.000000195 -0.000001085 -0.000001627 16 6 0.000000116 -0.000000923 0.000000401 17 6 -0.000000663 0.000001930 0.000000459 18 6 0.000000466 -0.000001074 -0.000001786 19 6 -0.000000090 -0.000000600 0.000000138 20 6 -0.000000516 0.000002227 0.000000924 21 6 0.000000050 -0.000001887 0.000004197 22 6 0.000000802 -0.000002731 -0.000002080 23 6 -0.000000185 0.000001014 0.000000561 24 6 0.000000100 -0.000000330 -0.000001610 25 6 -0.000000332 0.000000045 0.000005476 26 6 0.000000233 -0.000001125 -0.000002127 27 6 -0.000000238 0.000001296 -0.000001010 28 6 0.000000180 -0.000000380 -0.000001857 29 6 -0.000000442 0.000002095 -0.000000963 30 6 -0.000000100 0.000001312 -0.000001509 31 6 -0.000000462 0.000002076 -0.000001264 32 1 0.000000405 -0.000001406 -0.000001897 33 1 0.000000222 -0.000001404 0.000001607 34 1 0.000000446 -0.000002624 0.000001084 35 1 -0.000000271 0.000002027 -0.000002397 36 1 -0.000000159 0.000001474 -0.000002667 37 1 0.000000108 0.000000680 -0.000004012 38 1 -0.000000494 0.000001568 0.000001905 39 1 -0.000000634 0.000002882 0.000000909 40 1 0.000000374 -0.000001591 0.000000178 41 1 -0.000000795 0.000003460 0.000001102 42 1 0.000000458 -0.000003120 0.000003503 43 1 0.000000954 -0.000003722 -0.000002113 44 1 -0.000000589 0.000000990 0.000006257 45 1 0.000000678 -0.000002399 -0.000002505 46 1 -0.000000341 0.000001971 -0.000000790 47 1 0.000000380 -0.000001009 -0.000002288 48 1 -0.000000681 0.000003392 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000081 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 3.55D-11 DEPred=-1.78D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.19198359D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00002 -0.00002 -2.90088 D6 -0.82199 -0.00000 0.00000 -0.00002 -0.00002 -0.82201 D7 1.30000 0.00000 0.00000 -0.00002 -0.00002 1.29998 D8 3.02897 0.00000 0.00000 0.00003 0.00003 3.02900 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00003 0.00003 -1.01974 D11 1.05770 0.00000 0.00000 0.00003 0.00003 1.05773 D12 3.12696 0.00000 0.00000 0.00003 0.00003 3.12699 D13 1.96669 0.00000 0.00000 0.00007 0.00007 1.96676 D14 -2.23903 0.00000 0.00000 0.00007 0.00007 -2.23896 D15 -0.16977 0.00000 0.00000 0.00007 0.00007 -0.16970 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00003 -0.00003 -3.01913 D19 0.12976 -0.00000 0.00000 -0.00004 -0.00004 0.12973 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13236 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01596 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00988 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20722 D36 1.16423 -0.00000 0.00000 0.00001 0.00001 1.16424 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00001 0.00001 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29038 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94503 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85360 D45 -0.83218 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00001 0.00001 -3.04298 D49 0.09974 0.00000 0.00000 0.00002 0.00002 0.09975 D50 1.18182 -0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95864 0.00000 0.00000 0.00001 0.00001 -1.95862 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93699 D53 2.20573 0.00000 0.00000 0.00002 0.00002 2.20574 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25644 0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88160 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00772 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95750 0.00000 0.00000 0.00002 0.00002 -2.95748 D90 0.18416 0.00000 0.00000 0.00002 0.00002 0.18418 D91 0.19219 0.00000 0.00000 0.00002 0.00002 0.19220 D92 -2.94935 0.00000 0.00000 0.00002 0.00002 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 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 0.000029 0.000004 NO Predicted change in Energy=-4.762138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758470 -1.549779 2.613147 2 9 0 -3.555805 -0.925752 1.739886 3 9 0 -6.938361 -0.987081 -1.492542 4 8 0 -0.783359 0.307703 -1.220989 5 7 0 -2.204878 2.004741 0.785046 6 7 0 1.569470 -1.036508 0.238542 7 7 0 -1.995530 2.742839 -0.324631 8 7 0 -3.831015 3.466114 0.764939 9 7 0 8.697605 0.778808 -1.731814 10 6 0 -1.506806 -0.179107 -0.116128 11 6 0 -0.867427 -1.537322 0.291533 12 6 0 -1.388662 0.834266 1.047735 13 6 0 -2.976221 -0.397401 -0.489831 14 6 0 -0.783727 -2.490953 -0.902959 15 6 0 0.499028 -1.348839 0.899818 16 6 0 -3.934698 -0.765117 0.452717 17 6 0 -3.420000 -0.236736 -1.803091 18 6 0 2.669527 -0.932283 1.066358 19 6 0 -5.270009 -0.969409 0.152035 20 6 0 -4.751641 -0.432662 -2.158580 21 6 0 -3.307889 2.438403 1.413232 22 6 0 2.416813 -1.173172 2.389457 23 6 0 -5.651485 -0.795739 -1.169772 24 6 0 3.974359 -0.574137 0.479070 25 6 0 -2.994498 3.608091 -0.292223 26 6 0 5.158465 -0.666109 1.222944 27 6 0 4.034977 -0.132602 -0.849028 28 6 0 6.375827 -0.316993 0.660373 29 6 0 5.247863 0.217525 -1.423031 30 6 0 6.421632 0.126974 -0.666838 31 6 0 7.682351 0.488018 -1.256617 32 1 0 -1.519066 -1.968855 1.058431 33 1 0 -0.344489 1.144784 1.133269 34 1 0 -1.720138 0.407367 1.994148 35 1 0 -0.125938 -2.073311 -1.665891 36 1 0 -1.773976 -2.651240 -1.335311 37 1 0 -0.383426 -3.454994 -0.582212 38 1 0 -1.027243 1.242312 -1.341139 39 1 0 -2.694807 0.040846 -2.558941 40 1 0 -5.980316 -1.250609 0.919234 41 1 0 -5.092968 -0.308960 -3.179132 42 1 0 -3.676053 1.985287 2.323235 43 1 0 3.096190 -1.142913 3.228374 44 1 0 -3.115942 4.364876 -1.053826 45 1 0 5.135620 -1.024055 2.246406 46 1 0 3.118266 -0.065509 -1.422772 47 1 0 7.289897 -0.391376 1.238479 48 1 0 5.291616 0.561381 -2.450330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445780 0.000000 3 F 8.741540 4.679107 0.000000 4 O 4.530792 4.239652 6.295574 0.000000 5 N 4.975741 3.365191 6.045186 2.987446 0.000000 6 N 2.561234 5.341792 8.682297 3.077814 4.877865 7 N 5.885714 4.489459 6.301421 2.864037 1.349073 8 N 7.045455 4.507189 5.880712 4.817436 2.186399 9 N 9.345099 12.849291 15.737187 9.506396 11.256182 10 C 3.802521 2.863680 5.661195 1.407507 2.463455 11 C 2.834359 3.114341 6.351529 2.387238 3.818186 12 C 3.569925 2.876324 6.369417 2.406403 1.450939 13 C 4.990427 2.363622 4.129371 2.416693 2.826759 14 C 3.953123 4.137499 6.363077 2.816667 5.008023 15 C 1.744472 4.162497 7.821062 2.981018 4.309383 16 C 5.225799 1.351358 3.585428 3.726013 3.282505 17 C 6.219876 3.611907 3.610861 2.754475 3.633070 18 C 2.534955 6.261664 9.942961 4.323418 5.697813 19 C 6.537313 2.337023 2.342722 4.862739 4.317557 20 C 7.374188 4.107457 2.352176 4.144210 4.592589 21 C 5.820710 3.389056 5.775620 4.225193 1.341384 22 C 1.715217 6.012929 10.130341 5.046723 5.833806 23 C 7.481081 3.588160 1.340464 4.991878 4.852123 24 C 3.980968 7.643079 11.097082 5.128715 6.702775 25 C 7.009249 5.000026 6.173364 4.079744 2.086801 26 C 4.698244 8.733449 12.402019 6.498184 7.844999 27 C 4.972982 8.059251 11.025352 4.852689 6.795162 28 C 6.073532 10.008658 13.503765 7.428574 8.890135 29 C 6.290369 9.424208 12.245814 6.035279 7.975782 30 C 6.755828 10.317451 13.431765 7.228530 8.947103 31 C 8.189494 11.716395 14.696829 8.467705 10.209120 32 H 2.789254 2.387624 6.069605 3.304502 4.041602 33 H 3.266073 3.868805 7.410728 2.536897 2.078902 34 H 3.218241 2.282877 6.428946 3.350313 2.061190 35 H 4.400731 4.967917 6.900655 2.509853 5.192263 36 H 4.818383 3.950830 5.428168 3.122456 5.134175 37 H 3.891540 4.674740 7.063035 3.837430 5.915724 38 H 5.159547 4.537272 6.319369 0.973350 2.547310 39 H 6.419167 4.489492 4.494617 2.348395 3.908857 40 H 6.954860 2.580167 2.608440 5.832431 4.986908 41 H 8.326431 5.190380 2.590350 4.773607 5.423006 42 H 5.678533 2.971347 5.834191 4.872729 2.128557 43 H 2.451322 6.819955 11.090696 6.078817 6.631659 44 H 7.964980 5.999087 6.591419 4.682899 3.127575 45 H 4.423836 8.706727 12.639704 6.987898 8.074162 46 H 4.905134 7.435432 10.099006 3.924625 6.123419 47 H 6.774301 10.870429 14.500230 8.468481 9.802945 48 H 7.116545 9.901835 12.364766 6.203302 8.291464 6 7 8 9 10 6 N 0.000000 7 N 5.225883 0.000000 8 N 7.050954 2.253730 0.000000 9 N 7.614984 10.962697 13.054567 0.000000 10 C 3.213161 2.969864 4.412014 10.375840 0.000000 11 C 2.488391 4.469010 5.834496 10.047300 1.555552 12 C 3.592372 2.427823 3.601623 10.462398 1.547728 13 C 4.647826 3.293957 4.151129 11.798483 1.531824 14 C 2.992652 5.403286 6.895977 10.063498 2.546876 15 C 1.296412 4.946101 6.476978 8.869557 2.534520 16 C 5.515015 4.082940 4.244002 12.912434 2.561572 17 C 5.450019 3.618401 4.524910 12.160295 2.551368 18 C 1.380676 6.099518 7.854540 6.862603 4.405372 19 C 6.840355 4.972948 4.703214 14.202091 3.854631 20 C 6.787287 4.587300 4.959332 13.510440 3.842506 21 C 6.102748 2.198894 1.322927 12.521080 3.526216 22 C 2.315838 6.493857 7.949679 7.761666 4.760347 23 C 7.360944 5.157693 5.022012 14.446157 4.320736 24 C 2.460718 6.876615 8.793703 5.387720 5.527520 25 C 6.533285 1.321987 1.355548 12.115385 4.072727 26 C 3.739937 8.074377 9.904332 4.831552 6.815873 27 C 2.842285 6.701505 8.799403 4.832192 5.590229 28 C 4.878187 8.967297 10.885884 3.509130 7.921986 29 C 4.226582 7.749221 9.887698 3.508719 6.891361 30 C 5.071182 8.820911 10.877344 2.595980 7.953433 31 C 6.475105 9.980691 12.062891 1.158064 9.283661 32 H 3.328745 4.933552 5.913556 10.941457 2.140780 33 H 3.036743 2.721247 4.204772 9.492213 2.159783 34 H 3.998556 3.302576 3.914422 11.070237 2.200620 35 H 2.752496 5.337570 7.093784 9.273287 2.810084 36 H 4.032741 5.492417 6.787082 11.026171 2.769337 37 H 3.215044 6.409240 7.848722 10.085226 3.494375 38 H 3.798860 2.054860 4.152349 9.743723 1.936766 39 H 5.212548 3.575178 4.906283 11.446213 2.725263 40 H 7.583433 5.776967 5.185632 15.052839 4.715123 41 H 7.523157 5.201517 5.603517 13.908913 4.717988 42 H 6.402554 3.226334 2.155260 13.076942 3.916724 43 H 3.358764 7.324515 8.677432 7.724787 5.770805 44 H 7.266241 2.101917 2.151048 12.364443 4.910843 45 H 4.092567 8.464810 10.136908 5.635981 7.100516 46 H 2.470136 5.936636 8.096355 5.651318 4.807444 47 H 5.842890 9.924000 11.780457 3.489070 8.902921 48 H 4.861857 7.898092 10.099398 3.487736 7.226020 11 12 13 14 15 11 C 0.000000 12 C 2.543218 0.000000 13 C 2.521301 2.530110 0.000000 14 C 1.530760 3.902337 3.059520 0.000000 15 C 1.507560 2.889845 3.861827 2.489958 0.000000 16 C 3.167085 3.065024 1.393661 3.839919 4.494280 17 C 3.548888 3.660682 1.395495 3.583527 4.888893 18 C 3.671031 4.426053 5.880671 4.269967 2.216375 19 C 4.441251 4.372685 2.449622 4.853331 5.829659 20 C 4.723393 4.816138 2.436818 4.643003 6.145136 21 C 4.797963 2.527898 3.431243 6.002889 5.394386 22 C 3.914093 4.506847 6.162542 4.777029 2.434704 23 C 5.056932 5.074043 2.788912 5.161395 6.512904 24 C 4.940221 5.573955 7.020011 5.312586 3.585403 25 C 5.598257 3.473946 4.010405 6.516045 6.180359 26 C 6.159376 6.719129 8.317386 6.569564 4.720263 27 C 5.225676 5.826527 7.025385 5.365132 4.128030 28 C 7.354589 7.858928 9.422857 7.643908 5.971500 29 C 6.589081 7.108342 8.299671 6.632225 5.513670 30 C 7.537821 8.027498 9.414135 7.669844 6.301562 31 C 8.921741 9.365533 10.722736 8.981860 7.721682 32 H 1.094982 2.806173 2.643839 2.158786 2.117140 33 H 2.859314 1.092719 3.455257 4.190195 2.642759 34 H 2.721733 1.089870 2.897507 4.203611 3.034224 35 H 2.160694 4.172799 3.509402 1.090494 2.738304 36 H 2.170084 4.239827 2.690728 1.092343 3.443631 37 H 2.162210 4.697338 4.009987 1.092015 2.722320 38 H 3.227619 2.450275 2.685498 3.766772 3.750394 39 H 3.735657 3.917096 2.133652 3.578339 4.908647 40 H 5.159248 5.044453 3.426079 5.644765 6.480118 41 H 5.604426 5.735439 3.423563 5.339627 6.999257 42 H 4.942162 2.860752 3.752373 6.229815 5.529359 43 H 4.948824 5.364543 7.159260 5.825708 3.494257 44 H 6.457689 4.457046 4.797593 7.243230 7.037845 45 H 6.334157 6.888863 8.583801 6.863597 4.839088 46 H 4.581575 5.217797 6.174407 4.623693 3.728508 47 H 8.291673 8.766754 10.410585 8.612630 6.866392 48 H 7.060891 7.545664 8.551021 6.972869 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634778 6.767559 0.000000 19 C 1.383907 2.789598 7.992095 0.000000 20 C 2.756229 1.392130 8.107007 2.428115 0.000000 21 C 3.402649 4.184933 6.871051 4.129614 4.804713 22 C 6.652756 7.247258 1.368387 8.008420 8.521720 23 C 2.362364 2.386021 8.617317 1.386672 1.385383 24 C 7.911406 7.745879 1.475047 9.258592 9.117032 25 C 4.534740 4.152887 7.385250 5.131162 4.785240 26 C 9.126262 9.106663 2.508023 10.487702 10.473748 27 C 8.100021 7.516500 2.484482 9.396017 8.888735 28 C 10.322348 10.101155 3.778898 11.675168 11.479565 29 C 9.423558 8.688075 3.763899 10.701180 10.047579 30 C 10.454798 9.913682 4.266649 11.771451 11.286297 31 C 11.808810 11.139394 5.704548 13.109996 12.500613 32 H 2.766071 3.847349 4.314957 3.986228 4.812337 33 H 4.123163 4.470971 3.661007 5.449163 5.722551 34 H 2.941939 4.209920 4.682373 4.229714 5.209684 35 H 4.550442 3.773947 4.072070 5.566409 4.932707 36 H 3.379825 2.959399 5.335498 4.154876 3.803465 37 H 4.573625 4.590045 4.289798 5.531360 5.540824 38 H 3.962447 2.850661 4.918436 5.012219 4.164719 39 H 3.355144 1.083636 6.547201 3.873198 2.148269 40 H 2.153577 3.872235 8.656949 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336234 4.693561 7.096361 3.998129 5.204808 43 H 7.568381 8.282363 2.213757 8.915562 9.545270 44 H 5.408962 4.672118 8.125683 5.877815 5.187713 45 H 9.249596 9.498260 2.735425 10.614447 10.840275 46 H 7.331522 6.551557 2.673655 8.582553 7.912752 47 H 11.258270 11.134495 4.655108 12.620052 12.511609 48 H 9.762795 8.772011 4.633949 10.984696 10.096546 21 22 23 24 25 21 C 0.000000 22 C 6.838764 0.000000 23 C 4.756471 8.826550 0.000000 24 C 7.935942 2.536606 9.768554 0.000000 25 C 2.091641 7.702868 5.217603 8.163999 0.000000 26 C 9.019609 3.022337 11.072349 1.401398 9.329273 27 C 8.102195 3.766833 9.714431 1.400883 7.982251 28 C 10.096205 4.404153 12.175173 2.421992 10.203760 29 C 9.283187 4.948126 10.949274 2.422092 8.983940 30 C 10.214351 5.202874 12.118766 2.791740 10.045995 31 C 11.476822 6.616592 13.395773 4.229655 11.165125 32 H 4.769664 4.230353 4.839212 5.697246 5.924820 33 H 3.245546 3.817815 6.101953 4.694157 3.888761 34 H 2.642636 4.446204 5.187807 5.973785 4.134746 35 H 6.321500 4.870491 5.692977 4.864239 6.511062 36 H 5.984299 5.798387 4.301785 6.375711 6.461960 37 H 6.875057 4.677485 5.930372 5.330661 7.535845 38 H 3.770747 5.622582 5.056345 5.623937 3.250727 39 H 4.679989 7.217280 3.372181 7.354284 4.237105 40 H 4.581999 8.525217 2.163095 9.987337 5.830069 41 H 5.641304 9.388975 2.141594 9.781062 5.299161 42 H 1.081186 6.863181 4.882370 8.275288 3.152559 43 H 7.558624 1.079931 9.797246 2.941659 8.489001 44 H 3.136003 8.552049 5.751032 8.775875 1.080514 45 H 9.163822 2.726649 11.317421 2.162043 9.695372 46 H 7.457075 4.031382 8.803737 2.146765 7.220760 47 H 10.970472 5.067831 13.169759 3.406303 11.140358 48 H 9.612586 5.890391 11.101039 3.406751 9.088430 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455115 1.437916 32 H 6.805412 6.152855 8.075669 7.531881 8.391885 33 H 5.793952 4.974026 6.893698 6.218430 7.075077 34 H 7.004447 6.441783 8.237008 7.763130 8.570175 35 H 6.184699 4.663350 7.125244 5.846764 6.979258 36 H 7.651415 6.350114 8.709234 7.585758 8.679477 37 H 6.461348 5.534597 7.555036 6.775381 7.690674 38 H 6.962728 5.268647 7.825787 6.358762 7.562037 39 H 8.745074 6.945782 9.631637 8.025429 9.311119 40 H 11.158240 10.231461 12.394068 11.563461 12.578620 41 H 11.162334 9.422307 12.094425 10.502088 11.793543 42 H 9.289200 8.602830 10.445377 9.838484 10.693788 43 H 2.915831 4.304330 4.246503 5.302458 5.276728 44 H 9.947879 8.450142 10.721570 9.342915 10.443893 45 H 1.084491 3.404088 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400776 3.328661 0.000000 34 H 9.948908 2.561723 1.782501 0.000000 35 H 8.227836 3.061642 4.270737 4.700120 0.000000 36 H 9.964098 2.502125 4.748381 4.521424 1.777446 37 H 9.003272 2.487970 4.909414 4.831383 1.774742 38 H 8.742604 4.038740 2.568727 3.507332 3.451257 39 H 10.468114 4.301935 4.513877 4.670646 3.444747 40 H 13.943658 4.520841 6.127501 4.696109 6.452399 41 H 12.943724 5.786620 6.577099 6.217068 5.483996 42 H 12.002936 4.678414 3.636177 2.534509 6.707359 43 H 6.618757 5.166374 4.632634 5.208042 5.933092 44 H 11.474941 6.864968 4.778423 5.186549 7.124956 45 H 4.587305 6.825597 5.997877 7.008139 6.640106 46 H 4.600529 5.593206 4.470887 5.942147 3.822988 47 H 2.674482 8.950905 7.788113 9.076881 8.139956 48 H 2.673190 8.068389 6.704343 8.303120 6.075100 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964517 4.801579 0.000000 39 H 3.097180 4.633664 2.389002 0.000000 40 H 4.973734 6.199906 5.988061 4.955817 0.000000 41 H 4.461127 6.230675 4.723852 2.501635 4.297755 42 H 6.204856 6.991400 4.582122 5.345964 4.213297 43 H 6.842572 5.654556 6.600943 8.272240 9.366253 44 H 7.148845 8.296953 3.767707 4.597822 6.605398 45 H 7.951034 6.661112 7.482499 9.248836 11.197176 46 H 5.534229 4.945402 4.347679 5.924020 9.469618 47 H 9.689437 8.460529 8.859921 10.691190 13.301833 48 H 7.841352 7.199114 6.451508 8.004106 11.903518 41 42 43 44 45 41 H 0.000000 42 H 6.127582 0.000000 43 H 10.431391 7.514532 0.000000 44 H 5.501845 4.169017 9.341497 0.000000 45 H 11.600510 9.311692 2.266641 10.393285 0.000000 46 H 8.400502 8.025030 4.774353 7.657009 4.295509 47 H 13.147526 11.272856 4.702305 11.668680 2.461120 48 H 10.446446 10.258339 6.322357 9.332944 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off 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 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5901262143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000002 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 49. 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 3.11D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2465 956. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000001075 -0.000003232 -0.000001915 2 9 0.000000553 -0.000002393 -0.000000221 3 9 -0.000000389 0.000001292 0.000000700 4 8 -0.000000416 0.000001391 0.000000687 5 7 0.000000336 -0.000001312 0.000003451 6 7 -0.000000180 -0.000000246 -0.000001762 7 7 -0.000000218 0.000000364 0.000004502 8 7 -0.000000262 -0.000001244 0.000005247 9 7 -0.000000644 0.000002704 -0.000001146 10 6 -0.000000312 0.000000117 0.000000275 11 6 0.000000264 -0.000000558 -0.000001568 12 6 0.000000021 -0.000001378 0.000001424 13 6 -0.000000083 0.000000272 0.000000527 14 6 -0.000000015 0.000001136 -0.000002658 15 6 0.000000541 -0.000001012 -0.000001784 16 6 0.000000193 -0.000000802 -0.000000014 17 6 -0.000000265 0.000001890 0.000000917 18 6 0.000000169 -0.000001209 -0.000001687 19 6 0.000000321 -0.000000613 0.000000456 20 6 -0.000000538 0.000002287 0.000000742 21 6 0.000000184 -0.000002024 0.000003564 22 6 0.000000566 -0.000002763 -0.000001746 23 6 -0.000000317 0.000000928 0.000000690 24 6 0.000000279 -0.000000281 -0.000001672 25 6 -0.000000509 0.000000170 0.000005070 26 6 0.000000515 -0.000001168 -0.000001971 27 6 -0.000000205 0.000001351 -0.000001179 28 6 0.000000223 -0.000000382 -0.000001963 29 6 -0.000000421 0.000002173 -0.000001144 30 6 -0.000000353 0.000001198 -0.000001257 31 6 -0.000000056 0.000002184 -0.000001468 32 1 0.000000433 -0.000001460 -0.000001900 33 1 0.000000240 -0.000001473 0.000001551 34 1 0.000000559 -0.000002490 0.000001026 35 1 -0.000000307 0.000001963 -0.000002383 36 1 -0.000000149 0.000001483 -0.000002667 37 1 0.000000102 0.000000638 -0.000004011 38 1 -0.000000391 0.000001513 0.000001874 39 1 -0.000000714 0.000002937 0.000000818 40 1 0.000000293 -0.000001593 0.000000098 41 1 -0.000000829 0.000003499 0.000001011 42 1 0.000000518 -0.000003149 0.000003466 43 1 0.000000884 -0.000003746 -0.000002076 44 1 -0.000000609 0.000001066 0.000006247 45 1 0.000000660 -0.000002347 -0.000002496 46 1 -0.000000400 0.000001938 -0.000000801 47 1 0.000000328 -0.000000963 -0.000002283 48 1 -0.000000675 0.000003346 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000102 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 1.59D-11 DEPred=-4.76D-11 R=-3.34D-01 Trust test=-3.34D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.62729161D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45905 0.54095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 0.00000 -0.00000 0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 -0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 0.00000 1.91130 A27 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A58 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90088 -0.00000 0.00001 -0.00000 0.00001 -2.90087 D6 -0.82201 0.00000 0.00001 -0.00000 0.00001 -0.82200 D7 1.29998 -0.00000 0.00001 -0.00000 0.00001 1.29999 D8 3.02900 -0.00000 -0.00002 -0.00000 -0.00002 3.02899 D9 0.01396 -0.00000 0.00000 -0.00000 0.00000 0.01396 D10 -1.01974 -0.00000 -0.00002 0.00000 -0.00002 -1.01975 D11 1.05773 -0.00000 -0.00002 0.00000 -0.00002 1.05771 D12 3.12699 -0.00000 -0.00002 0.00000 -0.00002 3.12697 D13 1.96676 -0.00000 -0.00004 -0.00000 -0.00004 1.96672 D14 -2.23896 -0.00000 -0.00004 -0.00000 -0.00004 -2.23900 D15 -0.16970 -0.00000 -0.00004 -0.00000 -0.00004 -0.16974 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01913 0.00000 0.00002 0.00000 0.00002 -3.01911 D19 0.12973 0.00000 0.00002 0.00000 0.00002 0.12975 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13236 0.00000 -0.00000 -0.00000 -0.00000 3.13235 D26 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 0.00000 -0.00000 0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 -0.00001 0.00000 -0.00001 1.22383 D32 -3.00988 0.00000 -0.00000 0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00001 0.00000 -0.00001 -2.99580 D34 -0.84226 -0.00000 -0.00001 0.00000 -0.00001 -0.84226 D35 1.20722 -0.00000 -0.00001 0.00000 -0.00000 1.20721 D36 1.16424 0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00001 0.00000 -0.00001 -2.96541 D38 -0.91593 0.00000 -0.00000 0.00000 -0.00000 -0.91594 D39 1.29038 0.00000 -0.00000 0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 0.00000 -0.00000 -2.90138 D42 -2.94503 0.00000 -0.00000 0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 -0.00000 0.00000 -0.00000 1.25773 D44 -0.85360 -0.00000 -0.00000 0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 0.00000 -0.00000 1.25926 D48 -3.04298 -0.00000 -0.00001 0.00000 -0.00000 -3.04299 D49 0.09975 -0.00000 -0.00001 0.00000 -0.00001 0.09974 D50 1.18183 0.00000 -0.00000 0.00000 -0.00000 1.18183 D51 -1.95862 0.00000 -0.00001 0.00000 -0.00001 -1.95863 D52 -0.93699 -0.00000 -0.00001 0.00000 -0.00001 -0.93700 D53 2.20574 -0.00000 -0.00001 0.00000 -0.00001 2.20573 D54 1.10591 0.00000 -0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 0.00000 1.86189 D64 -1.28326 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 0.00000 -2.25645 D66 0.88160 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 0.00000 -0.00000 3.14036 D71 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D74 0.00772 0.00000 0.00000 -0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 -0.00001 0.00000 -0.00001 -2.95749 D90 0.18418 -0.00000 -0.00001 0.00000 -0.00001 0.18417 D91 0.19220 -0.00000 -0.00001 0.00000 -0.00001 0.19220 D92 -2.94933 -0.00000 -0.00001 0.00000 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 -0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13942 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 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=-4.640256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758477 -1.549780 2.613152 2 9 0 -3.555805 -0.925764 1.739885 3 9 0 -6.938356 -0.987071 -1.492549 4 8 0 -0.783355 0.307709 -1.220977 5 7 0 -2.204882 2.004743 0.785055 6 7 0 1.569471 -1.036507 0.238545 7 7 0 -1.995515 2.742851 -0.324612 8 7 0 -3.831044 3.466089 0.764910 9 7 0 8.697605 0.778800 -1.731827 10 6 0 -1.506805 -0.179103 -0.116119 11 6 0 -0.867425 -1.537319 0.291541 12 6 0 -1.388667 0.834268 1.047747 13 6 0 -2.976218 -0.397397 -0.489826 14 6 0 -0.783727 -2.490949 -0.902951 15 6 0 0.499031 -1.348836 0.899824 16 6 0 -3.934697 -0.765122 0.452717 17 6 0 -3.419996 -0.236721 -1.803086 18 6 0 2.669530 -0.932284 1.066359 19 6 0 -5.270007 -0.969412 0.152030 20 6 0 -4.751635 -0.432644 -2.158579 21 6 0 -3.307919 2.438381 1.413210 22 6 0 2.416819 -1.173173 2.389459 23 6 0 -5.651481 -0.795731 -1.169775 24 6 0 3.974362 -0.574138 0.479068 25 6 0 -2.994500 3.608086 -0.292228 26 6 0 5.158468 -0.666102 1.222943 27 6 0 4.034979 -0.132613 -0.849034 28 6 0 6.375829 -0.316988 0.660368 29 6 0 5.247863 0.217512 -1.423040 30 6 0 6.421633 0.126970 -0.666847 31 6 0 7.682351 0.488012 -1.256628 32 1 0 -1.519063 -1.968853 1.058440 33 1 0 -0.344494 1.144787 1.133285 34 1 0 -1.720147 0.407368 1.994158 35 1 0 -0.125940 -2.073306 -1.665885 36 1 0 -1.773977 -2.651236 -1.335302 37 1 0 -0.383425 -3.454990 -0.582206 38 1 0 -1.027233 1.242321 -1.341122 39 1 0 -2.694802 0.040868 -2.558932 40 1 0 -5.980316 -1.250618 0.919226 41 1 0 -5.092961 -0.308933 -3.179131 42 1 0 -3.676101 1.985253 2.323200 43 1 0 3.096198 -1.142916 3.228374 44 1 0 -3.115934 4.364875 -1.053827 45 1 0 5.135625 -1.024039 2.246408 46 1 0 3.118268 -0.065527 -1.422777 47 1 0 7.289900 -0.391364 1.238474 48 1 0 5.291616 0.561361 -2.450341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445787 0.000000 3 F 8.741548 4.679107 0.000000 4 O 4.530789 4.239651 6.295574 0.000000 5 N 4.975748 3.365200 6.045180 2.987445 0.000000 6 N 2.561234 5.341793 8.682296 3.077809 4.877870 7 N 5.885712 4.489476 6.301434 2.864039 1.349073 8 N 7.045469 4.507184 5.880658 4.817418 2.186399 9 N 9.345099 12.849295 15.737180 9.506392 11.256192 10 C 3.802522 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114336 6.351532 2.387238 3.818186 12 C 3.569931 2.876328 6.369414 2.406403 1.450939 13 C 4.990431 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137488 6.363076 2.816669 5.008022 15 C 1.744472 4.162498 7.821064 2.981015 4.309386 16 C 5.225806 1.351358 3.585428 3.726013 3.282508 17 C 6.219880 3.611907 3.610861 2.754474 3.633061 18 C 2.534955 6.261668 9.942962 4.323413 5.697820 19 C 6.537320 2.337022 2.342722 4.862739 4.317558 20 C 7.374194 4.107457 2.352176 4.144209 4.592579 21 C 5.820727 3.389047 5.775572 4.225178 1.341384 22 C 1.715217 6.012936 10.130347 5.046718 5.833813 23 C 7.481088 3.588160 1.340464 4.991878 4.852118 24 C 3.980968 7.643083 11.097081 5.128711 6.702784 25 C 7.009254 5.000035 6.173350 4.079734 2.086802 26 C 4.698244 8.733454 12.402020 6.498178 7.845004 27 C 4.972982 8.059255 11.025348 4.852686 6.795175 28 C 6.073532 10.008663 13.503763 7.428568 8.890140 29 C 6.290370 9.424211 12.245807 6.035276 7.975794 30 C 6.755828 10.317455 13.431760 7.228525 8.947112 31 C 8.189494 11.716399 14.696823 8.467701 10.209129 32 H 2.789255 2.387618 6.069611 3.304503 4.041602 33 H 3.266074 3.868807 7.410725 2.536897 2.078902 34 H 3.218253 2.282880 6.428942 3.350314 2.061191 35 H 4.400731 4.967907 6.900650 2.509855 5.192263 36 H 4.818383 3.950815 5.428166 3.122460 5.134172 37 H 3.891539 4.674729 7.063036 3.837431 5.915724 38 H 5.159541 4.537276 6.319375 0.973350 2.547306 39 H 6.419171 4.489492 4.494617 2.348395 3.908846 40 H 6.954869 2.580167 2.608440 5.832431 4.986910 41 H 8.326438 5.190380 2.590350 4.773606 5.422993 42 H 5.678557 2.971321 5.834121 4.872712 2.128557 43 H 2.451321 6.819963 11.090703 6.078813 6.631668 44 H 7.964982 5.999099 6.591412 4.682890 3.127575 45 H 4.423836 8.706732 12.639707 6.987891 8.074163 46 H 4.905135 7.435435 10.099000 3.924626 6.123435 47 H 6.774301 10.870434 14.500229 8.468474 9.802949 48 H 7.116546 9.901838 12.364757 6.203301 8.291479 6 7 8 9 10 6 N 0.000000 7 N 5.225880 0.000000 8 N 7.050957 2.253730 0.000000 9 N 7.614985 10.962690 13.054588 0.000000 10 C 3.213161 2.969870 4.411998 10.375841 0.000000 11 C 2.488391 4.469014 5.834484 10.047300 1.555552 12 C 3.592380 2.427823 3.601622 10.462408 1.547728 13 C 4.647825 3.293970 4.151098 11.798481 1.531824 14 C 2.992651 5.403292 6.895955 10.063496 2.546876 15 C 1.296412 4.946101 6.476979 8.869557 2.534520 16 C 5.515015 4.082957 4.243978 12.912435 2.561572 17 C 5.450018 3.618409 4.524861 12.160288 2.551367 18 C 1.380677 6.099514 7.854554 6.862604 4.405373 19 C 6.840354 4.972965 4.703180 14.202089 3.854631 20 C 6.787285 4.587309 4.959274 13.510432 3.842506 21 C 6.102755 2.198893 1.322927 12.521105 3.526200 22 C 2.315838 6.493852 7.949698 7.761666 4.760348 23 C 7.360943 5.157707 5.021962 14.446152 4.320736 24 C 2.460718 6.876609 8.793719 5.387720 5.527521 25 C 6.533284 1.321987 1.355548 12.115387 4.072721 26 C 3.739938 8.074365 9.904349 4.831552 6.815873 27 C 2.842284 6.701505 8.799420 4.832192 5.590232 28 C 4.878188 8.967286 10.885902 3.509130 7.921986 29 C 4.226582 7.749220 9.887716 3.508719 6.891363 30 C 5.071182 8.820904 10.877363 2.595980 7.953434 31 C 6.475106 9.980684 12.062911 1.158064 9.283662 32 H 3.328745 4.933558 5.913544 10.941457 2.140781 33 H 3.036753 2.721240 4.204780 9.492227 2.159783 34 H 3.998567 3.302576 3.914424 11.070252 2.200621 35 H 2.752495 5.337575 7.093762 9.273284 2.810083 36 H 4.032740 5.492427 6.787052 11.026169 2.769337 37 H 3.215042 6.409246 7.848703 10.085223 3.494375 38 H 3.798852 2.054861 4.152333 9.743714 1.936767 39 H 5.212547 3.575179 4.906232 11.446204 2.725264 40 H 7.583433 5.776986 5.185606 15.052839 4.715123 41 H 7.523156 5.201522 5.603453 13.908902 4.717988 42 H 6.402566 3.226334 2.155260 13.076978 3.916703 43 H 3.358764 7.324510 8.677457 7.724788 5.770806 44 H 7.266236 2.101917 2.151048 12.364437 4.910838 45 H 4.092569 8.464796 10.136924 5.635981 7.100515 46 H 2.470134 5.936643 8.096371 5.651319 4.807447 47 H 5.842891 9.923985 11.780476 3.489070 8.902921 48 H 4.861857 7.898095 10.099417 3.487736 7.226023 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059517 0.000000 15 C 1.507560 2.889850 3.861828 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839911 4.494281 17 C 3.548891 3.660678 1.395495 3.583531 4.888894 18 C 3.671031 4.426061 5.880671 4.269966 2.216375 19 C 4.441250 4.372684 2.449622 4.853325 5.829661 20 C 4.723397 4.816134 2.436818 4.643007 6.145138 21 C 4.797952 2.527898 3.431211 6.002869 5.394390 22 C 3.914093 4.506854 6.162545 4.777028 2.434704 23 C 5.056934 5.074040 2.788912 5.161393 6.512907 24 C 4.940221 5.573965 7.020011 5.312584 3.585404 25 C 5.598252 3.473945 4.010396 6.516036 6.180358 26 C 6.159377 6.719136 8.317386 6.569565 4.720264 27 C 5.225675 5.826540 7.025384 5.365127 4.128030 28 C 7.354589 7.858935 9.422855 7.643908 5.971500 29 C 6.589080 7.108355 8.299669 6.632220 5.513670 30 C 7.537820 8.027508 9.414133 7.669841 6.301562 31 C 8.921741 9.365543 10.722734 8.981858 7.721683 32 H 1.094982 2.806173 2.643842 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190198 2.642763 34 H 2.721735 1.089870 2.897506 4.203613 3.034233 35 H 2.160695 4.172801 3.509398 1.090494 2.738304 36 H 2.170084 4.239826 2.690725 1.092343 3.443631 37 H 2.162210 4.697339 4.009985 1.092015 2.722320 38 H 3.227619 2.450272 2.685502 3.766774 3.750388 39 H 3.735663 3.917092 2.133652 3.578348 4.908650 40 H 5.159247 5.044453 3.426079 5.644757 6.480120 41 H 5.604431 5.735433 3.423563 5.339633 6.999260 42 H 4.942146 2.860752 3.752330 6.229788 5.529365 43 H 4.948823 5.364551 7.159263 5.825707 3.494256 44 H 6.457686 4.457045 4.797589 7.243222 7.037842 45 H 6.334159 6.888866 8.583802 6.863601 4.839089 46 H 4.581573 5.217814 6.174406 4.623684 3.728507 47 H 8.291674 8.766760 10.410583 8.612632 6.866393 48 H 7.060890 7.545679 8.551018 6.972862 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634781 6.767558 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402621 4.184889 6.871069 4.129578 4.804662 22 C 6.652761 7.247260 1.368387 8.008426 8.521723 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745876 1.475047 9.258593 9.117029 25 C 4.534740 4.152864 7.385252 5.131159 4.785216 26 C 9.126265 9.106660 2.508024 10.487704 10.473746 27 C 8.100021 7.516495 2.484482 9.396016 8.888729 28 C 10.322349 10.101150 3.778898 11.675169 11.479560 29 C 9.423558 8.688069 3.763899 10.701178 10.047571 30 C 10.454799 9.913676 4.266649 11.771451 11.286291 31 C 11.808810 11.139387 5.704549 13.109995 12.500605 32 H 2.766072 3.847356 4.314957 3.986231 4.812345 33 H 4.123164 4.470967 3.661017 5.449163 5.722548 34 H 2.941939 4.209917 4.682386 4.229712 5.209680 35 H 4.550434 3.773947 4.072069 5.566401 4.932705 36 H 3.379814 2.959405 5.335497 4.154866 3.803470 37 H 4.573618 4.590050 4.289796 5.531354 5.540829 38 H 3.962452 2.850665 4.918427 5.012225 4.164723 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656952 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336187 4.693506 7.096387 3.998070 5.204743 43 H 7.568387 8.282364 2.213758 8.915569 9.545273 44 H 5.408967 4.672101 8.125680 5.877818 5.187696 45 H 9.249600 9.498258 2.735426 10.614451 10.840275 46 H 7.331522 6.551551 2.673655 8.582550 7.912746 47 H 11.258272 11.134490 4.655109 12.620054 12.511605 48 H 9.762794 8.772004 4.633949 10.984693 10.096537 21 22 23 24 25 21 C 0.000000 22 C 6.838787 0.000000 23 C 4.756424 8.826555 0.000000 24 C 7.935963 2.536607 9.768553 0.000000 25 C 2.091640 7.702872 5.217590 8.164002 0.000000 26 C 9.019631 3.022337 11.072349 1.401398 9.329272 27 C 8.102216 3.766834 9.714427 1.400883 7.982257 28 C 10.096228 4.404154 12.175172 2.421992 10.203760 29 C 9.283210 4.948127 10.949269 2.422092 8.983945 30 C 10.214374 5.202875 12.118762 2.791740 10.045997 31 C 11.476847 6.616593 13.395768 4.229656 11.165127 32 H 4.769652 4.230353 4.839218 5.697246 5.924818 33 H 3.245556 3.817821 6.101951 4.694169 3.888760 34 H 2.642638 4.446218 5.187804 5.973799 4.134747 35 H 6.321483 4.870490 5.692972 4.864237 6.511051 36 H 5.984271 5.798386 4.301783 6.375709 6.461949 37 H 6.875040 4.677483 5.930372 5.330658 7.535837 38 H 3.770734 5.622573 5.056351 5.623928 3.250717 39 H 4.679946 7.217280 3.372181 7.354279 4.237076 40 H 4.581969 8.525224 2.163095 9.987340 5.830071 41 H 5.641250 9.388977 2.141594 9.781058 5.299131 42 H 1.081186 6.863215 4.882302 8.275318 3.152559 43 H 7.558652 1.079931 9.797251 2.941660 8.489008 44 H 3.136003 8.552049 5.751025 8.775871 1.080514 45 H 9.163842 2.726648 11.317423 2.162043 9.695369 46 H 7.457094 4.031384 8.803732 2.146765 7.220768 47 H 10.970495 5.067831 13.169758 3.406303 11.140356 48 H 9.612608 5.890393 11.101032 3.406751 9.088438 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152854 8.075670 7.531880 8.391885 33 H 5.793959 4.974045 6.893706 6.218448 7.075090 34 H 7.004460 6.441800 8.237021 7.763147 8.570189 35 H 6.184701 4.663344 7.125245 5.846758 6.979255 36 H 7.651416 6.350109 8.709234 7.585753 8.679475 37 H 6.461350 5.534589 7.555036 6.775373 7.690671 38 H 6.962715 5.268641 7.825774 6.358756 7.562027 39 H 8.745070 6.945775 9.631631 8.025421 9.311111 40 H 11.158244 10.231461 12.394071 11.563460 12.578621 41 H 11.162331 9.422299 12.094419 10.502078 11.793534 42 H 9.289234 8.602858 10.445412 9.838514 10.693822 43 H 2.915831 4.304333 4.246504 5.302460 5.276730 44 H 9.947872 8.450141 10.721562 9.342914 10.443887 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400790 3.328659 0.000000 34 H 9.948923 2.561724 1.782501 0.000000 35 H 8.227834 3.061641 4.270743 4.700123 0.000000 36 H 9.964096 2.502124 4.748382 4.521422 1.777446 37 H 9.003269 2.487970 4.909417 4.831385 1.774742 38 H 8.742595 4.038741 2.568722 3.507330 3.451258 39 H 10.468106 4.301944 4.513874 4.670643 3.444753 40 H 13.943659 4.520842 6.127501 4.696109 6.452390 41 H 12.943714 5.786629 6.577094 6.217064 5.483997 42 H 12.002971 4.678396 3.636191 2.534512 6.707336 43 H 6.618759 5.166374 4.632639 5.208056 5.933091 44 H 11.474936 6.864968 4.778421 5.186550 7.124946 45 H 4.587305 6.825600 5.997879 7.008149 6.640110 46 H 4.600529 5.593203 4.470910 5.942165 3.822978 47 H 2.674482 8.950906 7.788119 9.076892 8.139958 48 H 2.673190 8.068387 6.704364 8.303138 6.075093 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964523 4.801580 0.000000 39 H 3.097195 4.633674 2.389004 0.000000 40 H 4.973722 6.199898 5.988067 4.955817 0.000000 41 H 4.461137 6.230684 4.723855 2.501634 4.297755 42 H 6.204816 6.991377 4.582107 5.345914 4.213243 43 H 6.842570 5.654554 6.600934 8.272239 9.366262 44 H 7.148838 8.296947 3.767699 4.597796 6.605406 45 H 7.951038 6.661118 7.482484 9.248832 11.197182 46 H 5.534221 4.945389 4.347678 5.924014 9.469617 47 H 9.689438 8.460532 8.859906 10.691183 13.301837 48 H 7.841345 7.199103 6.451505 8.004097 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127514 0.000000 43 H 10.431393 7.514573 0.000000 44 H 5.501821 4.169017 9.341499 0.000000 45 H 11.600509 9.311726 2.266639 10.393275 0.000000 46 H 8.400494 8.025054 4.774355 7.657013 4.295509 47 H 13.147520 11.272893 4.702305 11.668669 2.461120 48 H 10.446434 10.258368 6.322360 9.332945 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906611947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1447 732. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000774 -0.000003128 -0.000002020 2 9 0.000000525 -0.000002400 -0.000000106 3 9 -0.000000335 0.000001271 0.000000718 4 8 -0.000000358 0.000001428 0.000000682 5 7 -0.000000000 -0.000001049 0.000003074 6 7 0.000000111 -0.000000180 -0.000001563 7 7 -0.000000463 0.000000066 0.000003951 8 7 -0.000000092 -0.000001114 0.000005456 9 7 -0.000000455 0.000002768 -0.000001239 10 6 -0.000000034 0.000000025 0.000000301 11 6 0.000000207 -0.000000442 -0.000001521 12 6 0.000000181 -0.000001410 0.000001477 13 6 -0.000000112 0.000000347 0.000000382 14 6 -0.000000052 0.000001022 -0.000002731 15 6 0.000000308 -0.000001132 -0.000001664 16 6 0.000000227 -0.000000855 0.000000192 17 6 -0.000000448 0.000001907 0.000000735 18 6 0.000000395 -0.000001108 -0.000001740 19 6 0.000000087 -0.000000600 0.000000315 20 6 -0.000000506 0.000002252 0.000000813 21 6 0.000000306 -0.000002104 0.000004006 22 6 0.000000709 -0.000002782 -0.000001957 23 6 -0.000000249 0.000000996 0.000000597 24 6 0.000000148 -0.000000311 -0.000001631 25 6 -0.000000184 0.000000089 0.000005203 26 6 0.000000405 -0.000001144 -0.000002059 27 6 -0.000000185 0.000001342 -0.000001134 28 6 0.000000220 -0.000000305 -0.000002127 29 6 -0.000000227 0.000002121 -0.000000914 30 6 -0.000000081 0.000001313 -0.000001485 31 6 -0.000000691 0.000001991 -0.000001168 32 1 0.000000430 -0.000001426 -0.000001907 33 1 0.000000199 -0.000001438 0.000001596 34 1 0.000000501 -0.000002577 0.000001047 35 1 -0.000000285 0.000001998 -0.000002394 36 1 -0.000000148 0.000001474 -0.000002669 37 1 0.000000105 0.000000657 -0.000004014 38 1 -0.000000442 0.000001517 0.000001885 39 1 -0.000000680 0.000002887 0.000000864 40 1 0.000000326 -0.000001587 0.000000150 41 1 -0.000000812 0.000003466 0.000001060 42 1 0.000000474 -0.000003092 0.000003509 43 1 0.000000943 -0.000003729 -0.000002088 44 1 -0.000000627 0.000001050 0.000006236 45 1 0.000000660 -0.000002400 -0.000002479 46 1 -0.000000389 0.000001961 -0.000000794 47 1 0.000000324 -0.000001005 -0.000002279 48 1 -0.000000710 0.000003371 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000061 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -4.23D-11 DEPred=-4.64D-11 R= 9.11D-01 Trust test= 9.11D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-7.85944737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63080 0.36920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 -0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 0.00000 -0.00000 0.00000 0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 -0.00000 0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 -0.00000 0.00000 0.00000 2.58588 R33 2.78743 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 -0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04077 0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 -0.00000 0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 0.00000 -0.00000 1.95338 A26 1.91130 0.00000 -0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11557 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 0.00000 -0.00000 0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 0.00000 -0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 0.00000 2.04211 A49 2.11461 0.00000 -0.00000 0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 -0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 0.00000 2.13967 A56 2.21852 -0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 -0.00000 0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 -0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A74 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 0.00000 -0.00000 0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 -0.00000 0.00000 -0.00000 -0.82201 D7 1.29999 0.00000 -0.00000 0.00000 -0.00000 1.29999 D8 3.02899 0.00000 0.00001 -0.00000 0.00001 3.02899 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01975 0.00000 0.00001 0.00000 0.00001 -1.01975 D11 1.05771 0.00000 0.00001 -0.00000 0.00001 1.05772 D12 3.12697 0.00000 0.00001 -0.00000 0.00001 3.12698 D13 1.96672 0.00000 0.00001 -0.00000 0.00001 1.96673 D14 -2.23900 0.00000 0.00001 -0.00000 0.00001 -2.23899 D15 -0.16974 0.00000 0.00001 -0.00000 0.00001 -0.16973 D16 -0.01977 -0.00000 0.00000 -0.00000 0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 0.00000 0.00000 3.12909 D18 -3.01911 -0.00000 -0.00001 0.00000 -0.00001 -3.01912 D19 0.12975 0.00000 -0.00001 0.00000 -0.00001 0.12974 D20 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 -0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22383 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00988 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99580 0.00000 0.00000 0.00000 0.00000 -2.99580 D34 -0.84226 0.00000 0.00000 0.00000 0.00000 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20722 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16424 D37 -2.96541 0.00000 0.00000 0.00000 0.00000 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91593 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25773 -0.00000 0.00000 -0.00000 -0.00000 1.25773 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04298 D49 0.09974 0.00000 0.00000 -0.00000 0.00000 0.09975 D50 1.18183 0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 0.00000 0.00000 0.00000 0.00000 -0.93699 D53 2.20573 0.00000 0.00000 -0.00000 0.00000 2.20574 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 -0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25645 0.00000 -0.00000 0.00000 0.00000 -2.25644 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88160 D67 -0.17300 0.00000 -0.00000 0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96505 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D73 3.14055 -0.00000 -0.00000 0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00000 0.00000 -2.95749 D90 0.18417 0.00000 0.00000 -0.00000 0.00000 0.18417 D91 0.19220 0.00000 0.00000 -0.00000 0.00000 0.19220 D92 -2.94934 0.00000 0.00000 -0.00000 0.00000 -2.94933 D93 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 -0.00000 0.00000 0.00000 -0.00221 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 0.000010 0.000004 NO Predicted change in Energy=-1.408982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758474 -1.549791 2.613148 2 9 0 -3.555803 -0.925756 1.739888 3 9 0 -6.938362 -0.987068 -1.492539 4 8 0 -0.783357 0.307700 -1.220985 5 7 0 -2.204874 2.004742 0.785048 6 7 0 1.569469 -1.036511 0.238543 7 7 0 -1.995514 2.742844 -0.324624 8 7 0 -3.831024 3.466101 0.764917 9 7 0 8.697601 0.778820 -1.731815 10 6 0 -1.506805 -0.179108 -0.116125 11 6 0 -0.867428 -1.537324 0.291537 12 6 0 -1.388661 0.834266 1.047739 13 6 0 -2.976220 -0.397400 -0.489827 14 6 0 -0.783730 -2.490955 -0.902955 15 6 0 0.499028 -1.348843 0.899820 16 6 0 -3.934697 -0.765118 0.452719 17 6 0 -3.420000 -0.236729 -1.803087 18 6 0 2.669527 -0.932288 1.066358 19 6 0 -5.270008 -0.969406 0.152037 20 6 0 -4.751640 -0.432650 -2.158576 21 6 0 -3.307899 2.438392 1.413215 22 6 0 2.416815 -1.173181 2.389457 23 6 0 -5.651485 -0.795730 -1.169769 24 6 0 3.974359 -0.574138 0.479069 25 6 0 -2.994491 3.608087 -0.292231 26 6 0 5.158465 -0.666104 1.222945 27 6 0 4.034976 -0.132607 -0.849030 28 6 0 6.375826 -0.316985 0.660372 29 6 0 5.247860 0.217523 -1.423034 30 6 0 6.421629 0.126979 -0.666840 31 6 0 7.682347 0.488027 -1.256618 32 1 0 -1.519066 -1.968857 1.058435 33 1 0 -0.344487 1.144782 1.133273 34 1 0 -1.720138 0.407368 1.994152 35 1 0 -0.125940 -2.073314 -1.665888 36 1 0 -1.773979 -2.651240 -1.335307 37 1 0 -0.383430 -3.454997 -0.582209 38 1 0 -1.027235 1.242312 -1.341133 39 1 0 -2.694807 0.040856 -2.558936 40 1 0 -5.980316 -1.250607 0.919235 41 1 0 -5.092968 -0.308943 -3.179128 42 1 0 -3.676074 1.985271 2.323211 43 1 0 3.096194 -1.142926 3.228373 44 1 0 -3.115928 4.364874 -1.053833 45 1 0 5.135621 -1.024046 2.246408 46 1 0 3.118265 -0.065519 -1.422774 47 1 0 7.289896 -0.391362 1.238479 48 1 0 5.291613 0.561377 -2.450334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445783 0.000000 3 F 8.741544 4.679107 0.000000 4 O 4.530794 4.239651 6.295574 0.000000 5 N 4.975749 3.365196 6.045183 2.987445 0.000000 6 N 2.561234 5.341790 8.682297 3.077811 4.877863 7 N 5.885717 4.489470 6.301429 2.864038 1.349073 8 N 7.045468 4.507186 5.880678 4.817424 2.186399 9 N 9.345099 12.849288 15.737183 9.506391 11.256173 10 C 3.802524 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114338 6.351531 2.387238 3.818186 12 C 3.569932 2.876326 6.369415 2.406403 1.450939 13 C 4.990430 2.363622 4.129371 2.416693 2.826759 14 C 3.953121 4.137494 6.363079 2.816667 5.008023 15 C 1.744472 4.162496 7.821063 2.981017 4.309384 16 C 5.225803 1.351358 3.585428 3.726012 3.282507 17 C 6.219879 3.611906 3.610861 2.754474 3.633065 18 C 2.534955 6.261663 9.942962 4.323415 5.697813 19 C 6.537316 2.337022 2.342722 4.862739 4.317558 20 C 7.374192 4.107457 2.352176 4.144209 4.592583 21 C 5.820724 3.389050 5.775590 4.225183 1.341384 22 C 1.715217 6.012930 10.130344 5.046722 5.833810 23 C 7.481085 3.588159 1.340464 4.991878 4.852121 24 C 3.980968 7.643077 11.097081 5.128712 6.702773 25 C 7.009256 5.000032 6.173355 4.079737 2.086802 26 C 4.698244 8.733448 12.402019 6.498180 7.844994 27 C 4.972982 8.059250 11.025350 4.852685 6.795160 28 C 6.073532 10.008657 13.503763 7.428569 8.890128 29 C 6.290370 9.424205 12.245810 6.035274 7.975777 30 C 6.755828 10.317449 13.431762 7.228525 8.947096 31 C 8.189494 11.716392 14.696825 8.467699 10.209112 32 H 2.789254 2.387621 6.069608 3.304502 4.041604 33 H 3.266079 3.868806 7.410726 2.536897 2.078902 34 H 3.218251 2.282879 6.428944 3.350313 2.061191 35 H 4.400729 4.967913 6.900657 2.509854 5.192263 36 H 4.818382 3.950825 5.428170 3.122455 5.134174 37 H 3.891537 4.674734 7.063038 3.837430 5.915724 38 H 5.159547 4.537275 6.319373 0.973350 2.547307 39 H 6.419171 4.489492 4.494618 2.348395 3.908850 40 H 6.954864 2.580167 2.608440 5.832431 4.986910 41 H 8.326436 5.190380 2.590350 4.773606 5.422998 42 H 5.678551 2.971331 5.834147 4.872718 2.128557 43 H 2.451321 6.819957 11.090699 6.078818 6.631664 44 H 7.964986 5.999094 6.591415 4.682893 3.127575 45 H 4.423836 8.706726 12.639705 6.987894 8.074156 46 H 4.905135 7.435430 10.099003 3.924623 6.123419 47 H 6.774301 10.870427 14.500229 8.468475 9.802937 48 H 7.116546 9.901832 12.364761 6.203298 8.291460 6 7 8 9 10 6 N 0.000000 7 N 5.225877 0.000000 8 N 7.050951 2.253729 0.000000 9 N 7.614985 10.962677 13.054562 0.000000 10 C 3.213159 2.969867 4.412004 10.375836 0.000000 11 C 2.488391 4.469013 5.834489 10.047300 1.555552 12 C 3.592372 2.427823 3.601622 10.462393 1.547728 13 C 4.647825 3.293965 4.151110 11.798479 1.531824 14 C 2.992653 5.403290 6.895964 10.063501 2.546876 15 C 1.296412 4.946101 6.476978 8.869557 2.534520 16 C 5.515013 4.082951 4.243988 12.912431 2.561572 17 C 5.450019 3.618406 4.524879 12.160290 2.551367 18 C 1.380677 6.099512 7.854544 6.862604 4.405371 19 C 6.840353 4.972959 4.703193 14.202087 3.854631 20 C 6.787286 4.587306 4.959295 13.510436 3.842506 21 C 6.102748 2.198893 1.322927 12.521079 3.526206 22 C 2.315838 6.493854 7.949690 7.761666 4.760348 23 C 7.360944 5.157702 5.021981 14.446153 4.320736 24 C 2.460718 6.876604 8.793705 5.387720 5.527518 25 C 6.533280 1.321987 1.355548 12.115369 4.072723 26 C 3.739938 8.074362 9.904334 4.831552 6.815871 27 C 2.842284 6.701495 8.799402 4.832192 5.590228 28 C 4.878188 8.967280 10.885883 3.509129 7.921984 29 C 4.226582 7.749208 9.887696 3.508719 6.891359 30 C 5.071182 8.820894 10.877342 2.595980 7.953430 31 C 6.475106 9.980672 12.062887 1.158064 9.283658 32 H 3.328745 4.933557 5.913550 10.941458 2.140781 33 H 3.036743 2.721242 4.204777 9.492208 2.159783 34 H 3.998558 3.302576 3.914423 11.070235 2.200621 35 H 2.752496 5.337572 7.093771 9.273289 2.810084 36 H 4.032741 5.492422 6.787064 11.026174 2.769336 37 H 3.215047 6.409243 7.848710 10.085233 3.494375 38 H 3.798852 2.054860 4.152339 9.743710 1.936767 39 H 5.212548 3.575179 4.906251 11.446208 2.725263 40 H 7.583432 5.776979 5.185616 15.052836 4.715123 41 H 7.523157 5.201521 5.603477 13.908908 4.717988 42 H 6.402557 3.226334 2.155260 13.076949 3.916711 43 H 3.358764 7.324513 8.677447 7.724787 5.770806 44 H 7.266233 2.101917 2.151048 12.364421 4.910840 45 H 4.092568 8.464795 10.136911 5.635981 7.100514 46 H 2.470135 5.936630 8.096354 5.651319 4.807443 47 H 5.842891 9.923981 11.780456 3.489069 8.902918 48 H 4.861857 7.898079 10.099394 3.487736 7.226018 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059519 0.000000 15 C 1.507560 2.889847 3.861828 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839917 4.494280 17 C 3.548890 3.660679 1.395495 3.583530 4.888894 18 C 3.671031 4.426054 5.880670 4.269967 2.216375 19 C 4.441250 4.372685 2.449622 4.853330 5.829660 20 C 4.723396 4.816136 2.436818 4.643007 6.145138 21 C 4.797956 2.527898 3.431224 6.002877 5.394388 22 C 3.914093 4.506850 6.162544 4.777028 2.434704 23 C 5.056934 5.074041 2.788912 5.161396 6.512906 24 C 4.940222 5.573954 7.020010 5.312587 3.585404 25 C 5.598254 3.473945 4.010400 6.516039 6.180358 26 C 6.159377 6.719127 8.317385 6.569567 4.720264 27 C 5.225675 5.826526 7.025383 5.365131 4.128030 28 C 7.354590 7.858924 9.422854 7.643911 5.971500 29 C 6.589081 7.108340 8.299668 6.632225 5.513670 30 C 7.537821 8.027495 9.414132 7.669845 6.301562 31 C 8.921742 9.365529 10.722732 8.981863 7.721683 32 H 1.094982 2.806175 2.643840 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190196 2.642760 34 H 2.721735 1.089870 2.897507 4.203613 3.034228 35 H 2.160695 4.172800 3.509402 1.090494 2.738303 36 H 2.170084 4.239826 2.690727 1.092343 3.443631 37 H 2.162210 4.697339 4.009987 1.092015 2.722320 38 H 3.227619 2.450273 2.685501 3.766772 3.750391 39 H 3.735661 3.917093 2.133652 3.578345 4.908650 40 H 5.159248 5.044453 3.426079 5.644763 6.480118 41 H 5.604429 5.735435 3.423563 5.339632 6.999259 42 H 4.942153 2.860752 3.752346 6.229800 5.529361 43 H 4.948823 5.364548 7.159262 5.825707 3.494256 44 H 6.457687 4.457045 4.797590 7.243224 7.037843 45 H 6.334159 6.888860 8.583800 6.863601 4.839089 46 H 4.581574 5.217799 6.174405 4.623690 3.728507 47 H 8.291674 8.766750 10.410582 8.612634 6.866393 48 H 7.060890 7.545663 8.551017 6.972868 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634778 6.767559 0.000000 19 C 1.383907 2.789598 7.992095 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402632 4.184905 6.871057 4.129592 4.804681 22 C 6.652757 7.247260 1.368387 8.008422 8.521722 23 C 2.362364 2.386022 8.617317 1.386672 1.385383 24 C 7.911405 7.745877 1.475047 9.258591 9.117031 25 C 4.534740 4.152873 7.385247 5.131160 4.785225 26 C 9.126261 9.106662 2.508024 10.487702 10.473747 27 C 8.100019 7.516497 2.484482 9.396015 8.888732 28 C 10.322346 10.101152 3.778898 11.675166 11.479562 29 C 9.423555 8.688071 3.763899 10.701177 10.047575 30 C 10.454795 9.913678 4.266649 11.771449 11.286294 31 C 11.808807 11.139389 5.704548 13.109993 12.500609 32 H 2.766072 3.847353 4.314957 3.986229 4.812341 33 H 4.123164 4.470968 3.661008 5.449163 5.722549 34 H 2.941939 4.209918 4.682376 4.229713 5.209682 35 H 4.550440 3.773950 4.072069 5.566408 4.932710 36 H 3.379822 2.959403 5.335498 4.154874 3.803469 37 H 4.573622 4.590049 4.289800 5.531358 5.540828 38 H 3.962451 2.850664 4.918429 5.012223 4.164722 39 H 3.355144 1.083636 6.547201 3.873198 2.148269 40 H 2.153577 3.872235 8.656949 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336205 4.693526 7.096371 3.998092 5.204767 43 H 7.568383 8.282364 2.213758 8.915564 9.545272 44 H 5.408965 4.672108 8.125677 5.877817 5.187702 45 H 9.249596 9.498259 2.735426 10.614447 10.840276 46 H 7.331520 6.551554 2.673655 8.582550 7.912749 47 H 11.258268 11.134492 4.655109 12.620051 12.511606 48 H 9.762791 8.772006 4.633949 10.984692 10.096541 21 22 23 24 25 21 C 0.000000 22 C 6.838777 0.000000 23 C 4.756442 8.826552 0.000000 24 C 7.935947 2.536607 9.768553 0.000000 25 C 2.091641 7.702871 5.217595 8.163993 0.000000 26 C 9.019613 3.022337 11.072348 1.401398 9.329264 27 C 8.102197 3.766834 9.714428 1.400883 7.982244 28 C 10.096208 4.404154 12.175172 2.421992 10.203748 29 C 9.283188 4.948127 10.949271 2.422092 8.983929 30 C 10.214352 5.202875 12.118763 2.791740 10.045983 31 C 11.476822 6.616593 13.395769 4.229655 11.165110 32 H 4.769658 4.230353 4.839215 5.697247 5.924819 33 H 3.245552 3.817819 6.101952 4.694155 3.888760 34 H 2.642638 4.446210 5.187805 5.973786 4.134747 35 H 6.321490 4.870490 5.692978 4.864239 6.511055 36 H 5.984282 5.798386 4.301787 6.375712 6.461953 37 H 6.875047 4.677484 5.930373 5.330664 7.535840 38 H 3.770738 5.622578 5.056349 5.623928 3.250720 39 H 4.679962 7.217282 3.372181 7.354282 4.237087 40 H 4.581980 8.525219 2.163095 9.987337 5.830070 41 H 5.641270 9.388977 2.141594 9.781061 5.299142 42 H 1.081186 6.863200 4.882328 8.275298 3.152559 43 H 7.558640 1.079931 9.797248 2.941660 8.489006 44 H 3.136003 8.552050 5.751028 8.775865 1.080514 45 H 9.163827 2.726648 11.317422 2.162043 9.695363 46 H 7.457077 4.031383 8.803734 2.146765 7.220754 47 H 10.970475 5.067831 13.169757 3.406303 11.140345 48 H 9.612586 5.890392 11.101034 3.406751 9.088419 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805413 6.152855 8.075670 7.531881 8.391886 33 H 5.793948 4.974027 6.893693 6.218429 7.075073 34 H 7.004448 6.441785 8.237007 7.763131 8.570174 35 H 6.184702 4.663349 7.125247 5.846763 6.979259 36 H 7.651418 6.350113 8.709237 7.585758 8.679478 37 H 6.461355 5.534598 7.555043 6.775383 7.690679 38 H 6.962717 5.268638 7.825774 6.358751 7.562025 39 H 8.745073 6.945779 9.631634 8.025425 9.311115 40 H 11.158240 10.231459 12.394067 11.563458 12.578618 41 H 11.162333 9.422304 12.094423 10.502084 11.793539 42 H 9.289212 8.602837 10.445387 9.838490 10.693796 43 H 2.915830 4.304332 4.246504 5.302460 5.276729 44 H 9.947866 8.450130 10.721553 9.342900 10.443875 45 H 1.084491 3.404089 2.133905 3.875421 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400772 3.328661 0.000000 34 H 9.948906 2.561726 1.782501 0.000000 35 H 8.227838 3.061641 4.270739 4.700122 0.000000 36 H 9.964100 2.502125 4.748380 4.521424 1.777446 37 H 9.003278 2.487970 4.909415 4.831385 1.774742 38 H 8.742591 4.038741 2.568724 3.507331 3.451257 39 H 10.468109 4.301939 4.513875 4.670645 3.444753 40 H 13.943656 4.520842 6.127501 4.696109 6.452397 41 H 12.943719 5.786625 6.577096 6.217066 5.484001 42 H 12.002943 4.678405 3.636186 2.534511 6.707345 43 H 6.618758 5.166374 4.632638 5.208048 5.933091 44 H 11.474921 6.864969 4.778422 5.186550 7.124950 45 H 4.587305 6.825600 5.997872 7.008139 6.640109 46 H 4.600529 5.593204 4.470890 5.942150 3.822984 47 H 2.674482 8.950906 7.788107 9.076879 8.139959 48 H 2.673190 8.068388 6.704343 8.303121 6.075099 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964518 4.801579 0.000000 39 H 3.097187 4.633670 2.389004 0.000000 40 H 4.973731 6.199903 5.988065 4.955817 0.000000 41 H 4.461134 6.230681 4.723855 2.501634 4.297755 42 H 6.204833 6.991387 4.582112 5.345933 4.213264 43 H 6.842571 5.654555 6.600940 8.272241 9.366255 44 H 7.148840 8.296949 3.767701 4.597805 6.605403 45 H 7.951039 6.661120 7.482487 9.248835 11.197177 46 H 5.534225 4.945400 4.347672 5.924017 9.469615 47 H 9.689441 8.460538 8.859907 10.691186 13.301833 48 H 7.841350 7.199115 6.451499 8.004101 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127540 0.000000 43 H 10.431393 7.514555 0.000000 44 H 5.501830 4.169017 9.341499 0.000000 45 H 11.600510 9.311706 2.266639 10.393273 0.000000 46 H 8.400499 8.025035 4.774355 7.657001 4.295509 47 H 13.147523 11.272867 4.702305 11.668661 2.461120 48 H 10.446440 10.258343 6.322359 9.332928 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906622288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000835 -0.000003128 -0.000001971 2 9 0.000000533 -0.000002425 -0.000000111 3 9 -0.000000341 0.000001272 0.000000703 4 8 -0.000000326 0.000001415 0.000000670 5 7 0.000000069 -0.000001124 0.000003212 6 7 0.000000094 -0.000000148 -0.000001583 7 7 -0.000000185 0.000000280 0.000004144 8 7 -0.000000142 -0.000001338 0.000005294 9 7 -0.000000568 0.000002721 -0.000001200 10 6 -0.000000119 0.000000017 0.000000284 11 6 0.000000181 -0.000000437 -0.000001561 12 6 0.000000191 -0.000001392 0.000001481 13 6 -0.000000103 0.000000320 0.000000410 14 6 -0.000000054 0.000001040 -0.000002724 15 6 0.000000405 -0.000001113 -0.000001678 16 6 0.000000192 -0.000000857 0.000000142 17 6 -0.000000383 0.000001921 0.000000785 18 6 0.000000307 -0.000001156 -0.000001708 19 6 0.000000158 -0.000000616 0.000000345 20 6 -0.000000546 0.000002269 0.000000769 21 6 0.000000216 -0.000002030 0.000003826 22 6 0.000000677 -0.000002779 -0.000001946 23 6 -0.000000262 0.000000987 0.000000665 24 6 0.000000204 -0.000000296 -0.000001630 25 6 -0.000000394 0.000000158 0.000005249 26 6 0.000000423 -0.000001124 -0.000002042 27 6 -0.000000210 0.000001336 -0.000001164 28 6 0.000000160 -0.000000381 -0.000001924 29 6 -0.000000424 0.000002116 -0.000001028 30 6 -0.000000256 0.000001253 -0.000001391 31 6 -0.000000220 0.000002137 -0.000001375 32 1 0.000000422 -0.000001426 -0.000001889 33 1 0.000000207 -0.000001442 0.000001583 34 1 0.000000510 -0.000002580 0.000001058 35 1 -0.000000287 0.000001993 -0.000002390 36 1 -0.000000156 0.000001475 -0.000002669 37 1 0.000000103 0.000000650 -0.000004009 38 1 -0.000000443 0.000001528 0.000001892 39 1 -0.000000693 0.000002913 0.000000839 40 1 0.000000325 -0.000001598 0.000000131 41 1 -0.000000818 0.000003486 0.000001048 42 1 0.000000446 -0.000003144 0.000003467 43 1 0.000000921 -0.000003741 -0.000002108 44 1 -0.000000604 0.000001042 0.000006249 45 1 0.000000659 -0.000002378 -0.000002484 46 1 -0.000000372 0.000001946 -0.000000788 47 1 0.000000353 -0.000000988 -0.000002273 48 1 -0.000000686 0.000003363 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000051 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 5.46D-12 DEPred=-1.41D-11 R=-3.87D-01 Trust test=-3.87D-01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-5.19330674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82201 0.00000 0.00000 0.00001 0.00001 -0.82200 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02899 -0.00000 0.00000 -0.00002 -0.00002 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00002 -0.00002 -1.01977 D11 1.05772 -0.00000 0.00000 -0.00002 -0.00002 1.05770 D12 3.12698 -0.00000 0.00000 -0.00002 -0.00002 3.12696 D13 1.96673 -0.00000 0.00000 -0.00004 -0.00004 1.96669 D14 -2.23899 -0.00000 0.00000 -0.00004 -0.00004 -2.23903 D15 -0.16973 -0.00000 0.00000 -0.00004 -0.00004 -0.16977 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00000 0.00002 0.00002 -3.01910 D19 0.12974 0.00000 0.00000 0.00002 0.00002 0.12976 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00001 -0.00001 -3.00988 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20722 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16424 0.00000 0.00000 -0.00001 -0.00001 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91593 0.00000 0.00000 -0.00001 -0.00001 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04298 -0.00000 0.00000 -0.00001 -0.00001 -3.04299 D49 0.09975 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18183 -0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93699 -0.00000 0.00000 -0.00001 -0.00001 -0.93700 D53 2.20574 -0.00000 0.00000 -0.00001 -0.00001 2.20573 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25644 -0.00000 0.00000 -0.00000 -0.00000 -2.25644 D66 0.88160 -0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96505 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13514 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00001 -0.00001 -2.95749 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19220 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94933 -0.00000 0.00000 -0.00001 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000021 0.000004 NO Predicted change in Energy=-2.017993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 -1.549780 2.613156 2 9 0 -3.555806 -0.925776 1.739884 3 9 0 -6.938353 -0.987063 -1.492555 4 8 0 -0.783352 0.307713 -1.220966 5 7 0 -2.204885 2.004744 0.785061 6 7 0 1.569472 -1.036506 0.238548 7 7 0 -1.995502 2.742861 -0.324597 8 7 0 -3.831065 3.466069 0.764887 9 7 0 8.697604 0.778795 -1.731837 10 6 0 -1.506804 -0.179101 -0.116112 11 6 0 -0.867424 -1.537317 0.291548 12 6 0 -1.388671 0.834269 1.047756 13 6 0 -2.976216 -0.397395 -0.489823 14 6 0 -0.783728 -2.490947 -0.902945 15 6 0 0.499033 -1.348835 0.899829 16 6 0 -3.934696 -0.765127 0.452716 17 6 0 -3.419992 -0.236710 -1.803082 18 6 0 2.669533 -0.932284 1.066360 19 6 0 -5.270005 -0.969415 0.152027 20 6 0 -4.751631 -0.432630 -2.158578 21 6 0 -3.307942 2.438364 1.413192 22 6 0 2.416824 -1.173174 2.389460 23 6 0 -5.651477 -0.795724 -1.169778 24 6 0 3.974364 -0.574139 0.479067 25 6 0 -2.994498 3.608083 -0.292231 26 6 0 5.158471 -0.666097 1.222942 27 6 0 4.034979 -0.132621 -0.849037 28 6 0 6.375831 -0.316984 0.660364 29 6 0 5.247863 0.217503 -1.423046 30 6 0 6.421633 0.126967 -0.666853 31 6 0 7.682350 0.488008 -1.256637 32 1 0 -1.519061 -1.968851 1.058447 33 1 0 -0.344498 1.144789 1.133299 34 1 0 -1.720154 0.407368 1.994166 35 1 0 -0.125941 -2.073305 -1.665880 36 1 0 -1.773978 -2.651234 -1.335294 37 1 0 -0.383425 -3.454988 -0.582200 38 1 0 -1.027224 1.242327 -1.341108 39 1 0 -2.694798 0.040886 -2.558926 40 1 0 -5.980315 -1.250627 0.919219 41 1 0 -5.092955 -0.308912 -3.179129 42 1 0 -3.676139 1.985227 2.323171 43 1 0 3.096204 -1.142920 3.228375 44 1 0 -3.115924 4.364876 -1.053829 45 1 0 5.135629 -1.024027 2.246409 46 1 0 3.118268 -0.065539 -1.422781 47 1 0 7.289902 -0.391354 1.238470 48 1 0 5.291614 0.561346 -2.450350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445792 0.000000 3 F 8.741555 4.679107 0.000000 4 O 4.530787 4.239650 6.295573 0.000000 5 N 4.975753 3.365208 6.045177 2.987443 0.000000 6 N 2.561234 5.341793 8.682295 3.077805 4.877873 7 N 5.885711 4.489491 6.301447 2.864042 1.349073 8 N 7.045480 4.507182 5.880618 4.817405 2.186399 9 N 9.345099 12.849298 15.737174 9.506388 11.256197 10 C 3.802523 2.863678 5.661194 1.407507 2.463454 11 C 2.834359 3.114331 6.351533 2.387238 3.818187 12 C 3.569935 2.876330 6.369411 2.406403 1.450939 13 C 4.990435 2.363621 4.129371 2.416692 2.826756 14 C 3.953122 4.137477 6.363074 2.816671 5.008022 15 C 1.744472 4.162498 7.821067 2.981012 4.309389 16 C 5.225811 1.351358 3.585428 3.726012 3.282511 17 C 6.219884 3.611906 3.610862 2.754474 3.633054 18 C 2.534955 6.261671 9.942963 4.323409 5.697825 19 C 6.537326 2.337022 2.342722 4.862739 4.317559 20 C 7.374199 4.107456 2.352177 4.144209 4.592572 21 C 5.820740 3.389042 5.775534 4.225166 1.341384 22 C 1.715217 6.012941 10.130351 5.046715 5.833819 23 C 7.481095 3.588159 1.340464 4.991878 4.852115 24 C 3.980968 7.643086 11.097080 5.128706 6.702789 25 C 7.009257 5.000044 6.173341 4.079726 2.086802 26 C 4.698244 8.733458 12.402020 6.498173 7.845007 27 C 4.972983 8.059257 11.025344 4.852683 6.795183 28 C 6.073532 10.008666 13.503761 7.428563 8.890144 29 C 6.290370 9.424213 12.245802 6.035273 7.975802 30 C 6.755828 10.317458 13.431756 7.228521 8.947117 31 C 8.189495 11.716402 14.696818 8.467697 10.209135 32 H 2.789255 2.387612 6.069617 3.304503 4.041603 33 H 3.266075 3.868809 7.410723 2.536898 2.078901 34 H 3.218262 2.282882 6.428939 3.350314 2.061191 35 H 4.400731 4.967899 6.900646 2.509857 5.192263 36 H 4.818383 3.950802 5.428164 3.122463 5.134171 37 H 3.891538 4.674718 7.063036 3.837432 5.915724 38 H 5.159536 4.537280 6.319379 0.973350 2.547304 39 H 6.419174 4.489492 4.494617 2.348395 3.908836 40 H 6.954876 2.580168 2.608439 5.832431 4.986914 41 H 8.326443 5.190380 2.590350 4.773606 5.422984 42 H 5.678576 2.971303 5.834065 4.872698 2.128557 43 H 2.451321 6.819970 11.090708 6.078810 6.631675 44 H 7.964983 5.999111 6.591411 4.682884 3.127576 45 H 4.423837 8.706736 12.639709 6.987886 8.074164 46 H 4.905135 7.435436 10.098994 3.924625 6.123446 47 H 6.774301 10.870437 14.500228 8.468468 9.802951 48 H 7.116546 9.901840 12.364750 6.203299 8.291488 6 7 8 9 10 6 N 0.000000 7 N 5.225877 0.000000 8 N 7.050959 2.253730 0.000000 9 N 7.614985 10.962682 13.054601 0.000000 10 C 3.213161 2.969875 4.411985 10.375841 0.000000 11 C 2.488390 4.469018 5.834475 10.047299 1.555552 12 C 3.592385 2.427822 3.601621 10.462416 1.547728 13 C 4.647824 3.293981 4.151075 11.798478 1.531824 14 C 2.992650 5.403298 6.895938 10.063495 2.546876 15 C 1.296411 4.946099 6.476979 8.869557 2.534520 16 C 5.515014 4.082973 4.243962 12.912434 2.561571 17 C 5.450016 3.618415 4.524822 12.160281 2.551367 18 C 1.380677 6.099509 7.854564 6.862604 4.405373 19 C 6.840354 4.972981 4.703155 14.202087 3.854631 20 C 6.787284 4.587317 4.959229 13.510425 3.842505 21 C 6.102760 2.198893 1.322927 12.521123 3.526187 22 C 2.315838 6.493848 7.949713 7.761667 4.760349 23 C 7.360942 5.157720 5.021924 14.446147 4.320736 24 C 2.460718 6.876603 8.793731 5.387720 5.527521 25 C 6.533281 1.321987 1.355548 12.115386 4.072716 26 C 3.739939 8.074355 9.904361 4.831552 6.815873 27 C 2.842283 6.701503 8.799431 4.832192 5.590233 28 C 4.878189 8.967275 10.885915 3.509129 7.921986 29 C 4.226581 7.749217 9.887728 3.508720 6.891364 30 C 5.071182 8.820896 10.877376 2.595980 7.953434 31 C 6.475106 9.980676 12.062924 1.158064 9.283662 32 H 3.328745 4.933563 5.913536 10.941457 2.140781 33 H 3.036759 2.721233 4.204785 9.492237 2.159783 34 H 3.998575 3.302576 3.914426 11.070263 2.200621 35 H 2.752494 5.337579 7.093746 9.273283 2.810084 36 H 4.032739 5.492435 6.787029 11.026168 2.769337 37 H 3.215042 6.409250 7.848688 10.085221 3.494375 38 H 3.798845 2.054863 4.152321 9.743706 1.936768 39 H 5.212546 3.575180 4.906192 11.446196 2.725264 40 H 7.583433 5.777003 5.185587 15.052839 4.715122 41 H 7.523154 5.201528 5.603402 13.908892 4.717988 42 H 6.402574 3.226333 2.155260 13.077006 3.916686 43 H 3.358765 7.324505 8.677477 7.724790 5.770808 44 H 7.266230 2.101917 2.151048 12.364429 4.910836 45 H 4.092570 8.464783 10.136936 5.635981 7.100515 46 H 2.470133 5.936646 8.096380 5.651319 4.807449 47 H 5.842892 9.923972 11.780489 3.489069 8.902920 48 H 4.861856 7.898095 10.099428 3.487737 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889853 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839905 4.494282 17 C 3.548895 3.660675 1.395495 3.583534 4.888896 18 C 3.671031 4.426067 5.880671 4.269965 2.216375 19 C 4.441249 4.372684 2.449622 4.853319 5.829662 20 C 4.723400 4.816131 2.436818 4.643009 6.145140 21 C 4.797943 2.527898 3.431187 6.002854 5.394393 22 C 3.914093 4.506860 6.162547 4.777027 2.434703 23 C 5.056936 5.074038 2.788912 5.161392 6.512909 24 C 4.940221 5.573972 7.020010 5.312583 3.585404 25 C 5.598248 3.473944 4.010391 6.516030 6.180356 26 C 6.159378 6.719141 8.317385 6.569566 4.720265 27 C 5.225674 5.826550 7.025382 5.365123 4.128029 28 C 7.354590 7.858940 9.422854 7.643908 5.971501 29 C 6.589079 7.108364 8.299667 6.632216 5.513669 30 C 7.537820 8.027516 9.414131 7.669839 6.301561 31 C 8.921741 9.365551 10.722731 8.981857 7.721683 32 H 1.094982 2.806172 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190200 2.642766 34 H 2.721737 1.089870 2.897505 4.203614 3.034240 35 H 2.160695 4.172804 3.509394 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227618 2.450270 2.685506 3.766777 3.750383 39 H 3.735669 3.917088 2.133652 3.578357 4.908652 40 H 5.159246 5.044454 3.426079 5.644749 6.480121 41 H 5.604435 5.735429 3.423563 5.339638 6.999262 42 H 4.942134 2.860751 3.752295 6.229767 5.529370 43 H 4.948823 5.364557 7.159266 5.825706 3.494256 44 H 6.457683 4.457044 4.797588 7.243218 7.037839 45 H 6.334161 6.888869 8.583802 6.863604 4.839091 46 H 4.581571 5.217825 6.174404 4.623678 3.728506 47 H 8.291675 8.766764 10.410582 8.612633 6.866393 48 H 7.060888 7.545690 8.551015 6.972857 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767557 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402600 4.184853 6.871082 4.129551 4.804622 22 C 6.652765 7.247261 1.368387 8.008431 8.521725 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911409 7.745873 1.475047 9.258593 9.117027 25 C 4.534742 4.152848 7.385252 5.131159 4.785200 26 C 9.126266 9.106658 2.508024 10.487706 10.473744 27 C 8.100021 7.516490 2.484482 9.396014 8.888724 28 C 10.322350 10.101146 3.778898 11.675169 11.479557 29 C 9.423557 8.688063 3.763899 10.701176 10.047565 30 C 10.454798 9.913670 4.266649 11.771449 11.286285 31 C 11.808810 11.139381 5.704549 13.109993 12.500598 32 H 2.766072 3.847363 4.314957 3.986233 4.812352 33 H 4.123165 4.470965 3.661024 5.449162 5.722545 34 H 2.941939 4.209914 4.682397 4.229711 5.209677 35 H 4.550427 3.773947 4.072068 5.566394 4.932704 36 H 3.379804 2.959411 5.335496 4.154857 3.803474 37 H 4.573612 4.590055 4.289795 5.531349 5.540834 38 H 3.962457 2.850668 4.918419 5.012229 4.164726 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336151 4.693461 7.096407 3.998023 5.204690 43 H 7.568392 8.282366 2.213758 8.915575 9.545276 44 H 5.408973 4.672090 8.125676 5.877824 5.187685 45 H 9.249602 9.498257 2.735427 10.614454 10.840275 46 H 7.331521 6.551547 2.673655 8.582548 7.912740 47 H 11.258273 11.134486 4.655109 12.620055 12.511601 48 H 9.762792 8.771997 4.633949 10.984689 10.096529 21 22 23 24 25 21 C 0.000000 22 C 6.838805 0.000000 23 C 4.756388 8.826558 0.000000 24 C 7.935978 2.536607 9.768552 0.000000 25 C 2.091640 7.702876 5.217581 8.164001 0.000000 26 C 9.019647 3.022337 11.072348 1.401398 9.329269 27 C 8.102231 3.766835 9.714424 1.400883 7.982258 28 C 10.096245 4.404154 12.175170 2.421992 10.203757 29 C 9.283226 4.948128 10.949264 2.422092 8.983946 30 C 10.214391 5.202876 12.118758 2.791739 10.045996 31 C 11.476864 6.616594 13.395763 4.229656 11.165126 32 H 4.769643 4.230353 4.839223 5.697246 5.924816 33 H 3.245563 3.817826 6.101949 4.694177 3.888760 34 H 2.642640 4.446229 5.187801 5.973810 4.134748 35 H 6.321469 4.870490 5.692967 4.864236 6.511044 36 H 5.984249 5.798385 4.301780 6.375709 6.461942 37 H 6.875027 4.677481 5.930372 5.330657 7.535832 38 H 3.770723 5.622566 5.056355 5.623919 3.250709 39 H 4.679912 7.217281 3.372181 7.354276 4.237054 40 H 4.581947 8.525230 2.163095 9.987342 5.830076 41 H 5.641207 9.388979 2.141594 9.781054 5.299109 42 H 1.081186 6.863242 4.882249 8.275341 3.152559 43 H 7.558675 1.079931 9.797256 2.941661 8.489013 44 H 3.136003 8.552048 5.751024 8.775865 1.080514 45 H 9.163858 2.726648 11.317425 2.162044 9.695364 46 H 7.457107 4.031384 8.803727 2.146765 7.220772 47 H 10.970513 5.067831 13.169756 3.406303 11.140351 48 H 9.612623 5.890394 11.101025 3.406752 9.088440 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075671 7.531880 8.391885 33 H 5.793964 4.974058 6.893713 6.218461 7.075100 34 H 7.004470 6.441813 8.237031 7.763159 8.570201 35 H 6.184702 4.663341 7.125245 5.846755 6.979254 36 H 7.651417 6.350106 8.709234 7.585750 8.679473 37 H 6.461352 5.534585 7.555037 6.775369 7.690669 38 H 6.962705 5.268635 7.825763 6.358749 7.562018 39 H 8.745066 6.945770 9.631625 8.025414 9.311104 40 H 11.158247 10.231461 12.394073 11.563459 12.578621 41 H 11.162327 9.422293 12.094414 10.502069 11.793527 42 H 9.289260 8.602879 10.445439 9.838536 10.693847 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947863 8.450138 10.721552 9.342909 10.443879 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400800 3.328656 0.000000 34 H 9.948935 2.561723 1.782501 0.000000 35 H 8.227832 3.061641 4.270748 4.700126 0.000000 36 H 9.964094 2.502124 4.748383 4.521420 1.777446 37 H 9.003267 2.487970 4.909419 4.831387 1.774742 38 H 8.742586 4.038741 2.568719 3.507329 3.451261 39 H 10.468098 4.301952 4.513871 4.670640 3.444758 40 H 13.943659 4.520843 6.127502 4.696108 6.452381 41 H 12.943705 5.786638 6.577091 6.217059 5.483998 42 H 12.002998 4.678381 3.636202 2.534514 6.707318 43 H 6.618761 5.166374 4.632644 5.208067 5.933091 44 H 11.474927 6.864968 4.778419 5.186551 7.124940 45 H 4.587305 6.825602 5.997880 7.008157 6.640113 46 H 4.600529 5.593201 4.470926 5.942179 3.822971 47 H 2.674482 8.950907 7.788123 9.076902 8.139960 48 H 2.673191 8.068386 6.704380 8.303151 6.075087 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801582 0.000000 39 H 3.097207 4.633684 2.389005 0.000000 40 H 4.973711 6.199891 5.988072 4.955817 0.000000 41 H 4.461145 6.230691 4.723858 2.501634 4.297755 42 H 6.204784 6.991358 4.582095 5.345874 4.213201 43 H 6.842569 5.654552 6.600927 8.272240 9.366269 44 H 7.148835 8.296943 3.767693 4.597777 6.605417 45 H 7.951041 6.661123 7.482472 9.248830 11.197186 46 H 5.534215 4.945381 4.347676 5.924009 9.469615 47 H 9.689440 8.460535 8.859894 10.691178 13.301840 48 H 7.841340 7.199097 6.451501 8.004089 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127459 0.000000 43 H 10.431395 7.514607 0.000000 44 H 5.501804 4.169017 9.341500 0.000000 45 H 11.600508 9.311753 2.266638 10.393265 0.000000 46 H 8.400486 8.025071 4.774357 7.657013 4.295509 47 H 13.147515 11.272922 4.702305 11.668658 2.461119 48 H 10.446423 10.258388 6.322362 9.332942 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5910960314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000561 -0.000003172 -0.000002040 2 9 0.000000511 -0.000002415 -0.000000011 3 9 -0.000000233 0.000001291 0.000000753 4 8 -0.000000303 0.000001396 0.000000664 5 7 -0.000000040 -0.000001114 0.000002851 6 7 0.000000385 -0.000000205 -0.000001373 7 7 -0.000000397 0.000000229 0.000003445 8 7 0.000000157 -0.000001182 0.000005351 9 7 -0.000000408 0.000002801 -0.000001271 10 6 0.000000289 -0.000000054 0.000000287 11 6 0.000000177 -0.000000386 -0.000001493 12 6 0.000000369 -0.000001473 0.000001534 13 6 -0.000000053 0.000000440 0.000000332 14 6 -0.000000065 0.000000940 -0.000002773 15 6 0.000000171 -0.000001073 -0.000001638 16 6 0.000000073 -0.000000952 0.000000487 17 6 -0.000000709 0.000001941 0.000000405 18 6 0.000000510 -0.000001023 -0.000001845 19 6 -0.000000078 -0.000000577 0.000000125 20 6 -0.000000550 0.000002219 0.000000944 21 6 0.000000010 -0.000001867 0.000004316 22 6 0.000000858 -0.000002733 -0.000002139 23 6 -0.000000165 0.000001013 0.000000501 24 6 0.000000063 -0.000000345 -0.000001615 25 6 -0.000000230 -0.000000043 0.000005531 26 6 0.000000166 -0.000001136 -0.000002164 27 6 -0.000000246 0.000001275 -0.000000957 28 6 0.000000192 -0.000000348 -0.000001879 29 6 -0.000000427 0.000002082 -0.000000927 30 6 -0.000000069 0.000001335 -0.000001539 31 6 -0.000000539 0.000002012 -0.000001228 32 1 0.000000398 -0.000001412 -0.000001902 33 1 0.000000198 -0.000001393 0.000001620 34 1 0.000000417 -0.000002651 0.000001086 35 1 -0.000000260 0.000002038 -0.000002404 36 1 -0.000000165 0.000001470 -0.000002671 37 1 0.000000104 0.000000688 -0.000004015 38 1 -0.000000491 0.000001575 0.000001914 39 1 -0.000000615 0.000002869 0.000000905 40 1 0.000000371 -0.000001584 0.000000186 41 1 -0.000000785 0.000003458 0.000001119 42 1 0.000000417 -0.000003150 0.000003555 43 1 0.000000971 -0.000003715 -0.000002103 44 1 -0.000000596 0.000000976 0.000006265 45 1 0.000000679 -0.000002406 -0.000002496 46 1 -0.000000331 0.000001964 -0.000000788 47 1 0.000000391 -0.000001003 -0.000002286 48 1 -0.000000681 0.000003400 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006265 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000094 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 2.68D-11 DEPred=-2.02D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.60789002D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981771D-03 Quartic linear search produced a step of -0.75687. Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 -0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04077 0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 -0.00000 0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 -0.00000 0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09396 0.00000 -0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00001 -0.00000 -0.00001 -2.90087 D6 -0.82200 -0.00000 -0.00001 -0.00000 -0.00001 -0.82200 D7 1.30000 0.00000 -0.00001 -0.00000 -0.00001 1.29999 D8 3.02897 0.00000 0.00001 0.00000 0.00002 3.02899 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00001 0.00000 0.00002 -1.01975 D11 1.05770 0.00000 0.00002 0.00000 0.00002 1.05771 D12 3.12696 0.00000 0.00001 0.00000 0.00002 3.12698 D13 1.96669 0.00000 0.00003 0.00000 0.00004 1.96673 D14 -2.23903 0.00000 0.00003 0.00000 0.00004 -2.23899 D15 -0.16977 0.00000 0.00003 0.00000 0.00004 -0.16973 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 -0.00002 -0.00000 -0.00002 -3.01911 D19 0.12976 -0.00000 -0.00002 -0.00000 -0.00002 0.12974 D20 -0.00441 -0.00000 -0.00000 0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00001 -0.00000 0.00000 -0.92971 D31 1.22382 0.00000 0.00001 -0.00000 0.00000 1.22383 D32 -3.00988 0.00000 0.00001 -0.00000 0.00000 -3.00988 D33 -2.99581 0.00000 0.00001 -0.00000 0.00000 -2.99580 D34 -0.84227 0.00000 0.00001 -0.00000 0.00001 -0.84226 D35 1.20721 0.00000 0.00001 -0.00000 0.00000 1.20721 D36 1.16423 0.00000 0.00001 -0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00001 -0.00000 0.00001 -2.96541 D38 -0.91594 0.00000 0.00001 -0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04298 D49 0.09974 0.00000 0.00001 0.00000 0.00001 0.09975 D50 1.18182 0.00000 0.00000 -0.00000 0.00000 1.18183 D51 -1.95864 0.00000 0.00001 0.00000 0.00001 -1.95863 D52 -0.93700 0.00000 0.00001 0.00000 0.00001 -0.93700 D53 2.20573 0.00000 0.00001 0.00000 0.00001 2.20573 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 0.00000 -1.28325 D65 -2.25644 0.00000 0.00000 -0.00000 0.00000 -2.25644 D66 0.88159 0.00000 0.00000 -0.00000 0.00000 0.88160 D67 -0.17300 0.00000 0.00000 -0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 -0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14055 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00001 0.00000 0.00001 -2.95749 D90 0.18416 0.00000 0.00001 0.00000 0.00001 0.18417 D91 0.19219 0.00000 0.00001 0.00000 0.00001 0.19220 D92 -2.94934 0.00000 0.00001 0.00000 0.00001 -2.94934 D93 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.098164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758476 -1.549783 2.613152 2 9 0 -3.555805 -0.925763 1.739885 3 9 0 -6.938357 -0.987070 -1.492548 4 8 0 -0.783355 0.307706 -1.220978 5 7 0 -2.204881 2.004742 0.785052 6 7 0 1.569471 -1.036507 0.238545 7 7 0 -1.995515 2.742849 -0.324615 8 7 0 -3.831038 3.466094 0.764912 9 7 0 8.697603 0.778806 -1.731825 10 6 0 -1.506805 -0.179105 -0.116120 11 6 0 -0.867426 -1.537320 0.291541 12 6 0 -1.388666 0.834268 1.047746 13 6 0 -2.976218 -0.397398 -0.489827 14 6 0 -0.783728 -2.490951 -0.902951 15 6 0 0.499030 -1.348838 0.899824 16 6 0 -3.934697 -0.765121 0.452717 17 6 0 -3.419996 -0.236724 -1.803086 18 6 0 2.669530 -0.932285 1.066359 19 6 0 -5.270007 -0.969411 0.152031 20 6 0 -4.751636 -0.432646 -2.158579 21 6 0 -3.307914 2.438385 1.413212 22 6 0 2.416818 -1.173176 2.389458 23 6 0 -5.651481 -0.795731 -1.169775 24 6 0 3.974361 -0.574138 0.479069 25 6 0 -2.994496 3.608087 -0.292229 26 6 0 5.158468 -0.666103 1.222943 27 6 0 4.034977 -0.132610 -0.849032 28 6 0 6.375829 -0.316988 0.660368 29 6 0 5.247861 0.217516 -1.423038 30 6 0 6.421631 0.126973 -0.666846 31 6 0 7.682349 0.488016 -1.256626 32 1 0 -1.519064 -1.968854 1.058439 33 1 0 -0.344493 1.144786 1.133284 34 1 0 -1.720147 0.407367 1.994157 35 1 0 -0.125939 -2.073310 -1.665885 36 1 0 -1.773977 -2.651237 -1.335302 37 1 0 -0.383427 -3.454993 -0.582205 38 1 0 -1.027234 1.242318 -1.341124 39 1 0 -2.694802 0.040864 -2.558934 40 1 0 -5.980316 -1.250616 0.919227 41 1 0 -5.092961 -0.308936 -3.179131 42 1 0 -3.676094 1.985260 2.323203 43 1 0 3.096197 -1.142920 3.228374 44 1 0 -3.115931 4.364876 -1.053829 45 1 0 5.135625 -1.024042 2.246407 46 1 0 3.118266 -0.065523 -1.422776 47 1 0 7.289899 -0.391365 1.238474 48 1 0 5.291613 0.561367 -2.450339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445787 0.000000 3 F 8.741548 4.679107 0.000000 4 O 4.530790 4.239651 6.295574 0.000000 5 N 4.975750 3.365199 6.045180 2.987445 0.000000 6 N 2.561234 5.341792 8.682296 3.077809 4.877868 7 N 5.885715 4.489474 6.301432 2.864039 1.349073 8 N 7.045470 4.507186 5.880665 4.817421 2.186399 9 N 9.345099 12.849293 15.737179 9.506390 11.256187 10 C 3.802523 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114336 6.351531 2.387238 3.818186 12 C 3.569932 2.876327 6.369414 2.406403 1.450939 13 C 4.990432 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137488 6.363076 2.816669 5.008022 15 C 1.744472 4.162497 7.821064 2.981015 4.309386 16 C 5.225806 1.351358 3.585428 3.726013 3.282507 17 C 6.219880 3.611906 3.610861 2.754474 3.633062 18 C 2.534955 6.261667 9.942962 4.323413 5.697819 19 C 6.537320 2.337022 2.342722 4.862739 4.317557 20 C 7.374194 4.107457 2.352176 4.144209 4.592580 21 C 5.820728 3.389050 5.775578 4.225180 1.341384 22 C 1.715217 6.012935 10.130346 5.046719 5.833814 23 C 7.481088 3.588159 1.340464 4.991878 4.852118 24 C 3.980968 7.643082 11.097081 5.128710 6.702781 25 C 7.009256 5.000035 6.173352 4.079735 2.086802 26 C 4.698244 8.733453 12.402019 6.498178 7.845003 27 C 4.972982 8.059253 11.025347 4.852684 6.795170 28 C 6.073532 10.008662 13.503762 7.428567 8.890138 29 C 6.290370 9.424209 12.245807 6.035274 7.975789 30 C 6.755828 10.317454 13.431760 7.228524 8.947108 31 C 8.189494 11.716397 14.696822 8.467699 10.209124 32 H 2.789255 2.387618 6.069611 3.304503 4.041602 33 H 3.266076 3.868806 7.410725 2.536898 2.078902 34 H 3.218255 2.282878 6.428941 3.350314 2.061191 35 H 4.400730 4.967908 6.900652 2.509855 5.192263 36 H 4.818383 3.950816 5.428167 3.122459 5.134172 37 H 3.891538 4.674729 7.063036 3.837431 5.915724 38 H 5.159543 4.537276 6.319374 0.973350 2.547307 39 H 6.419171 4.489492 4.494617 2.348395 3.908847 40 H 6.954869 2.580167 2.608440 5.832431 4.986910 41 H 8.326438 5.190380 2.590350 4.773606 5.422994 42 H 5.678557 2.971327 5.834129 4.872714 2.128557 43 H 2.451321 6.819963 11.090702 6.078814 6.631669 44 H 7.964984 5.999099 6.591414 4.682891 3.127575 45 H 4.423837 8.706732 12.639707 6.987892 8.074163 46 H 4.905134 7.435433 10.098999 3.924623 6.123430 47 H 6.774301 10.870433 14.500229 8.468473 9.802947 48 H 7.116546 9.901836 12.364756 6.203299 8.291472 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050955 2.253729 0.000000 9 N 7.614985 10.962686 13.054580 0.000000 10 C 3.213160 2.969869 4.412000 10.375839 0.000000 11 C 2.488391 4.469014 5.834486 10.047300 1.555552 12 C 3.592378 2.427823 3.601622 10.462405 1.547728 13 C 4.647824 3.293968 4.151103 11.798479 1.531824 14 C 2.992652 5.403291 6.895958 10.063497 2.546876 15 C 1.296412 4.946101 6.476979 8.869557 2.534520 16 C 5.515014 4.082955 4.243983 12.912433 2.561572 17 C 5.450017 3.618408 4.524868 12.160287 2.551367 18 C 1.380677 6.099513 7.854552 6.862604 4.405372 19 C 6.840354 4.972963 4.703186 14.202088 3.854631 20 C 6.787285 4.587307 4.959281 13.510431 3.842506 21 C 6.102753 2.198893 1.322927 12.521098 3.526202 22 C 2.315838 6.493854 7.949697 7.761666 4.760349 23 C 7.360943 5.157705 5.021969 14.446151 4.320736 24 C 2.460718 6.876607 8.793715 5.387720 5.527520 25 C 6.533282 1.321987 1.355548 12.115381 4.072721 26 C 3.739938 8.074365 9.904345 4.831552 6.815872 27 C 2.842284 6.701501 8.799414 4.832192 5.590230 28 C 4.878188 8.967284 10.885897 3.509129 7.921985 29 C 4.226582 7.749216 9.887709 3.508719 6.891361 30 C 5.071182 8.820901 10.877357 2.595980 7.953432 31 C 6.475106 9.980680 12.062903 1.158064 9.283660 32 H 3.328745 4.933557 5.913547 10.941457 2.140781 33 H 3.036751 2.721241 4.204779 9.492223 2.159783 34 H 3.998566 3.302576 3.914424 11.070249 2.200621 35 H 2.752494 5.337574 7.093766 9.273285 2.810084 36 H 4.032740 5.492424 6.787056 11.026170 2.769337 37 H 3.215044 6.409245 7.848705 10.085226 3.494375 38 H 3.798852 2.054861 4.152335 9.743712 1.936767 39 H 5.212546 3.575178 4.906239 11.446203 2.725264 40 H 7.583432 5.776984 5.185610 15.052838 4.715123 41 H 7.523156 5.201521 5.603461 13.908901 4.717988 42 H 6.402564 3.226334 2.155260 13.076970 3.916706 43 H 3.358764 7.324512 8.677456 7.724788 5.770807 44 H 7.266234 2.101917 2.151048 12.364431 4.910839 45 H 4.092569 8.464796 10.136922 5.635981 7.100515 46 H 2.470134 5.936637 8.096364 5.651319 4.807445 47 H 5.842891 9.923984 11.780471 3.489069 8.902920 48 H 4.861856 7.898089 10.099408 3.487736 7.226020 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059517 0.000000 15 C 1.507560 2.889849 3.861828 2.489957 0.000000 16 C 3.167084 3.065024 1.393661 3.839912 4.494281 17 C 3.548891 3.660678 1.395495 3.583530 4.888894 18 C 3.671031 4.426060 5.880670 4.269966 2.216375 19 C 4.441250 4.372684 2.449622 4.853325 5.829661 20 C 4.723397 4.816134 2.436818 4.643006 6.145138 21 C 4.797954 2.527898 3.431216 6.002872 5.394390 22 C 3.914093 4.506854 6.162545 4.777027 2.434704 23 C 5.056934 5.074040 2.788912 5.161394 6.512907 24 C 4.940221 5.573963 7.020010 5.312585 3.585404 25 C 5.598253 3.473945 4.010398 6.516037 6.180358 26 C 6.159377 6.719135 8.317385 6.569565 4.720264 27 C 5.225675 5.826536 7.025383 5.365128 4.128030 28 C 7.354589 7.858933 9.422855 7.643908 5.971500 29 C 6.589080 7.108351 8.299668 6.632221 5.513670 30 C 7.537820 8.027505 9.414132 7.669842 6.301562 31 C 8.921741 9.365540 10.722733 8.981859 7.721683 32 H 1.094982 2.806173 2.643842 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190198 2.642763 34 H 2.721735 1.089870 2.897505 4.203613 3.034232 35 H 2.160695 4.172801 3.509399 1.090494 2.738303 36 H 2.170084 4.239826 2.690725 1.092343 3.443631 37 H 2.162210 4.697339 4.009985 1.092015 2.722320 38 H 3.227619 2.450273 2.685501 3.766774 3.750389 39 H 3.735663 3.917092 2.133652 3.578347 4.908649 40 H 5.159247 5.044453 3.426079 5.644758 6.480120 41 H 5.604430 5.735434 3.423563 5.339632 6.999260 42 H 4.942149 2.860752 3.752336 6.229792 5.529365 43 H 4.948823 5.364552 7.159263 5.825707 3.494256 44 H 6.457686 4.457045 4.797590 7.243223 7.037842 45 H 6.334159 6.888866 8.583802 6.863600 4.839089 46 H 4.581573 5.217809 6.174404 4.623686 3.728507 47 H 8.291674 8.766758 10.410583 8.612632 6.866393 48 H 7.060890 7.545675 8.551016 6.972864 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634780 6.767558 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402626 4.184895 6.871066 4.129584 4.804669 22 C 6.652761 7.247260 1.368387 8.008426 8.521723 23 C 2.362364 2.386022 8.617317 1.386672 1.385383 24 C 7.911407 7.745876 1.475047 9.258592 9.117029 25 C 4.534741 4.152868 7.385251 5.131160 4.785220 26 C 9.126264 9.106660 2.508024 10.487704 10.473745 27 C 8.100020 7.516494 2.484482 9.396015 8.888729 28 C 10.322348 10.101150 3.778898 11.675168 11.479560 29 C 9.423556 8.688068 3.763899 10.701177 10.047570 30 C 10.454797 9.913675 4.266649 11.771449 11.286290 31 C 11.808809 11.139386 5.704548 13.109994 12.500604 32 H 2.766072 3.847356 4.314957 3.986231 4.812344 33 H 4.123164 4.470968 3.661015 5.449162 5.722548 34 H 2.941938 4.209916 4.682385 4.229711 5.209680 35 H 4.550435 3.773948 4.072068 5.566403 4.932706 36 H 3.379815 2.959404 5.335497 4.154867 3.803469 37 H 4.573618 4.590049 4.289797 5.531354 5.540828 38 H 3.962451 2.850664 4.918428 5.012223 4.164722 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656952 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336194 4.693513 7.096384 3.998078 5.204751 43 H 7.568387 8.282364 2.213758 8.915569 9.545273 44 H 5.408967 4.672104 8.125679 5.877819 5.187699 45 H 9.249600 9.498258 2.735426 10.614450 10.840275 46 H 7.331520 6.551550 2.673655 8.582549 7.912745 47 H 11.258271 11.134490 4.655109 12.620053 12.511604 48 H 9.762792 8.772002 4.633949 10.984691 10.096536 21 22 23 24 25 21 C 0.000000 22 C 6.838786 0.000000 23 C 4.756430 8.826554 0.000000 24 C 7.935959 2.536607 9.768553 0.000000 25 C 2.091640 7.702873 5.217592 8.163999 0.000000 26 C 9.019627 3.022337 11.072348 1.401398 9.329270 27 C 8.102210 3.766834 9.714426 1.400883 7.982252 28 C 10.096223 4.404154 12.175171 2.421992 10.203756 29 C 9.283203 4.948127 10.949268 2.422092 8.983939 30 C 10.214368 5.202875 12.118761 2.791739 10.045992 31 C 11.476840 6.616593 13.395767 4.229655 11.165121 32 H 4.769654 4.230353 4.839218 5.697247 5.924818 33 H 3.245554 3.817821 6.101951 4.694166 3.888761 34 H 2.642638 4.446219 5.187803 5.973798 4.134747 35 H 6.321486 4.870489 5.692973 4.864237 6.511053 36 H 5.984275 5.798386 4.301783 6.375710 6.461950 37 H 6.875042 4.677483 5.930371 5.330660 7.535838 38 H 3.770735 5.622575 5.056349 5.623928 3.250718 39 H 4.679952 7.217281 3.372181 7.354279 4.237080 40 H 4.581974 8.525224 2.163095 9.987339 5.830072 41 H 5.641257 9.388977 2.141594 9.781057 5.299135 42 H 1.081186 6.863212 4.882311 8.275313 3.152559 43 H 7.558651 1.079931 9.797251 2.941661 8.489009 44 H 3.136003 8.552050 5.751027 8.775868 1.080514 45 H 9.163840 2.726648 11.317423 2.162044 9.695368 46 H 7.457088 4.031383 8.803731 2.146765 7.220762 47 H 10.970490 5.067831 13.169757 3.406303 11.140353 48 H 9.612601 5.890393 11.101030 3.406751 9.088430 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152854 8.075670 7.531881 8.391885 33 H 5.793957 4.974041 6.893704 6.218444 7.075087 34 H 7.004459 6.441797 8.237020 7.763144 8.570187 35 H 6.184700 4.663345 7.125244 5.846759 6.979255 36 H 7.651416 6.350110 8.709234 7.585754 8.679475 37 H 6.461351 5.534593 7.555038 6.775377 7.690674 38 H 6.962716 5.268639 7.825774 6.358753 7.562026 39 H 8.745070 6.945775 9.631630 8.025420 9.311110 40 H 11.158244 10.231460 12.394070 11.563459 12.578620 41 H 11.162331 9.422299 12.094419 10.502077 11.793534 42 H 9.289229 8.602852 10.445406 9.838507 10.693815 43 H 2.915831 4.304333 4.246504 5.302460 5.276730 44 H 9.947870 8.450136 10.721558 9.342908 10.443882 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400786 3.328659 0.000000 34 H 9.948920 2.561723 1.782501 0.000000 35 H 8.227834 3.061641 4.270743 4.700123 0.000000 36 H 9.964096 2.502125 4.748382 4.521422 1.777446 37 H 9.003272 2.487970 4.909417 4.831385 1.774742 38 H 8.742593 4.038741 2.568725 3.507331 3.451259 39 H 10.468105 4.301943 4.513875 4.670643 3.444753 40 H 13.943658 4.520842 6.127501 4.696107 6.452391 41 H 12.943713 5.786629 6.577095 6.217063 5.483998 42 H 12.002964 4.678399 3.636188 2.534511 6.707340 43 H 6.618759 5.166374 4.632640 5.208057 5.933090 44 H 11.474930 6.864968 4.778422 5.186550 7.124948 45 H 4.587305 6.825600 5.997878 7.008150 6.640108 46 H 4.600529 5.593203 4.470905 5.942162 3.822980 47 H 2.674482 8.950906 7.788117 9.076891 8.139957 48 H 2.673190 8.068387 6.704359 8.303134 6.075094 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964521 4.801580 0.000000 39 H 3.097192 4.633673 2.389003 0.000000 40 H 4.973724 6.199898 5.988066 4.955817 0.000000 41 H 4.461136 6.230683 4.723854 2.501634 4.297755 42 H 6.204822 6.991380 4.582109 5.345920 4.213250 43 H 6.842570 5.654554 6.600937 8.272240 9.366261 44 H 7.148839 8.296948 3.767699 4.597800 6.605407 45 H 7.951038 6.661118 7.482486 9.248833 11.197182 46 H 5.534222 4.945394 4.347675 5.924013 9.469615 47 H 9.689438 8.460534 8.859907 10.691183 13.301836 48 H 7.841346 7.199108 6.451502 8.004096 11.903514 41 42 43 44 45 41 H 0.000000 42 H 6.127522 0.000000 43 H 10.431394 7.514571 0.000000 44 H 5.501824 4.169017 9.341500 0.000000 45 H 11.600509 9.311723 2.266640 10.393275 0.000000 46 H 8.400493 8.025048 4.774355 7.657007 4.295509 47 H 13.147520 11.272887 4.702305 11.668666 2.461120 48 H 10.446433 10.258360 6.322360 9.332937 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5906280694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000001 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 749. 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 4.22D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1537 403. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000793 -0.000003176 -0.000001996 2 9 0.000000513 -0.000002418 -0.000000086 3 9 -0.000000321 0.000001290 0.000000719 4 8 -0.000000377 0.000001397 0.000000692 5 7 0.000000122 -0.000001009 0.000003207 6 7 0.000000180 -0.000000202 -0.000001562 7 7 -0.000000204 0.000000333 0.000004105 8 7 -0.000000172 -0.000001313 0.000005307 9 7 -0.000000518 0.000002758 -0.000001220 10 6 -0.000000036 -0.000000023 0.000000285 11 6 0.000000188 -0.000000425 -0.000001548 12 6 0.000000165 -0.000001401 0.000001469 13 6 -0.000000110 0.000000319 0.000000367 14 6 -0.000000057 0.000001009 -0.000002732 15 6 0.000000293 -0.000001070 -0.000001653 16 6 0.000000197 -0.000000891 0.000000176 17 6 -0.000000451 0.000001955 0.000000749 18 6 0.000000378 -0.000001096 -0.000001726 19 6 0.000000117 -0.000000606 0.000000319 20 6 -0.000000534 0.000002269 0.000000820 21 6 0.000000145 -0.000002123 0.000003865 22 6 0.000000726 -0.000002772 -0.000001996 23 6 -0.000000258 0.000000976 0.000000586 24 6 0.000000150 -0.000000317 -0.000001635 25 6 -0.000000291 0.000000083 0.000005246 26 6 0.000000329 -0.000001122 -0.000002073 27 6 -0.000000214 0.000001296 -0.000001090 28 6 0.000000196 -0.000000355 -0.000001926 29 6 -0.000000416 0.000002110 -0.000001012 30 6 -0.000000205 0.000001273 -0.000001414 31 6 -0.000000323 0.000002087 -0.000001326 32 1 0.000000440 -0.000001427 -0.000001897 33 1 0.000000201 -0.000001438 0.000001555 34 1 0.000000512 -0.000002570 0.000001065 35 1 -0.000000281 0.000002006 -0.000002397 36 1 -0.000000149 0.000001472 -0.000002665 37 1 0.000000109 0.000000659 -0.000004016 38 1 -0.000000416 0.000001547 0.000001902 39 1 -0.000000679 0.000002899 0.000000861 40 1 0.000000329 -0.000001598 0.000000145 41 1 -0.000000814 0.000003484 0.000001064 42 1 0.000000439 -0.000003140 0.000003480 43 1 0.000000932 -0.000003735 -0.000002101 44 1 -0.000000611 0.000001045 0.000006251 45 1 0.000000666 -0.000002373 -0.000002488 46 1 -0.000000364 0.000001946 -0.000000793 47 1 0.000000362 -0.000000979 -0.000002281 48 1 -0.000000678 0.000003366 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000048 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -1.46D-11 DEPred=-4.10D-11 R= 3.55D-01 Trust test= 3.55D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-5.64128314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58344 0.41656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 -0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 -0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 -0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 -0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 0.00000 -0.00000 0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 -0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 -0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 -0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 -0.00000 0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 -0.00000 0.00000 0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 -0.00000 1.90298 A34 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 -0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 -0.00000 0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 0.00000 2.13470 A63 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 0.00000 2.12477 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 -0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 -0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00000 0.00001 -2.90087 D6 -0.82200 0.00000 0.00000 0.00000 0.00001 -0.82200 D7 1.29999 -0.00000 0.00000 0.00000 0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 0.00000 -0.00001 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00001 -0.00000 -0.00001 -1.01976 D11 1.05771 -0.00000 -0.00001 -0.00000 -0.00001 1.05771 D12 3.12698 -0.00000 -0.00001 -0.00000 -0.00001 3.12697 D13 1.96673 -0.00000 -0.00002 -0.00000 -0.00002 1.96671 D14 -2.23899 -0.00000 -0.00002 -0.00000 -0.00002 -2.23901 D15 -0.16973 -0.00000 -0.00002 -0.00000 -0.00002 -0.16975 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00001 -0.00000 0.00001 -3.01911 D19 0.12974 0.00000 0.00001 -0.00000 0.00001 0.12975 D20 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 -0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 -0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 0.00000 0.00000 -0.92971 D31 1.22383 -0.00000 -0.00000 0.00000 0.00000 1.22383 D32 -3.00988 -0.00000 -0.00000 0.00000 0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00000 0.00000 0.00000 -2.99580 D34 -0.84226 -0.00000 -0.00000 0.00000 -0.00000 -0.84226 D35 1.20721 -0.00000 -0.00000 0.00000 -0.00000 1.20721 D36 1.16423 0.00000 -0.00000 0.00000 0.00000 1.16423 D37 -2.96541 -0.00000 -0.00000 0.00000 0.00000 -2.96541 D38 -0.91594 0.00000 -0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 -0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25926 D48 -3.04298 -0.00000 -0.00000 0.00000 -0.00000 -3.04299 D49 0.09975 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18183 -0.00000 -0.00000 -0.00000 -0.00000 1.18183 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 -0.00000 0.00000 0.00000 1.86189 D64 -1.28325 -0.00000 -0.00000 0.00000 0.00000 -1.28325 D65 -2.25644 -0.00000 -0.00000 0.00000 0.00000 -2.25644 D66 0.88160 -0.00000 -0.00000 0.00000 0.00000 0.88160 D67 -0.17300 -0.00000 -0.00000 0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 0.00000 0.00000 2.96505 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 -0.00000 -0.00000 -0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 -0.00000 -0.00000 -0.00000 0.18416 D91 0.19220 -0.00000 -0.00000 -0.00000 -0.00000 0.19219 D92 -2.94934 -0.00000 -0.00000 -0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 0.00000 0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 0.00000 -0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 -0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 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=-1.199675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758478 -1.549789 2.613152 2 9 0 -3.555804 -0.925767 1.739887 3 9 0 -6.938359 -0.987060 -1.492543 4 8 0 -0.783354 0.307704 -1.220977 5 7 0 -2.204877 2.004742 0.785052 6 7 0 1.569470 -1.036509 0.238546 7 7 0 -1.995503 2.742852 -0.324612 8 7 0 -3.831041 3.466085 0.764898 9 7 0 8.697600 0.778816 -1.731825 10 6 0 -1.506804 -0.179106 -0.116119 11 6 0 -0.867426 -1.537323 0.291542 12 6 0 -1.388664 0.834266 1.047746 13 6 0 -2.976218 -0.397398 -0.489825 14 6 0 -0.783729 -2.490953 -0.902950 15 6 0 0.499030 -1.348841 0.899824 16 6 0 -3.934696 -0.765122 0.452719 17 6 0 -3.419997 -0.236719 -1.803083 18 6 0 2.669530 -0.932288 1.066359 19 6 0 -5.270007 -0.969409 0.152034 20 6 0 -4.751637 -0.432638 -2.158575 21 6 0 -3.307919 2.438378 1.413200 22 6 0 2.416819 -1.173181 2.389458 23 6 0 -5.651482 -0.795724 -1.169771 24 6 0 3.974360 -0.574139 0.479068 25 6 0 -2.994489 3.608085 -0.292234 26 6 0 5.158467 -0.666100 1.222943 27 6 0 4.034976 -0.132613 -0.849033 28 6 0 6.375827 -0.316982 0.660369 29 6 0 5.247860 0.217515 -1.423039 30 6 0 6.421630 0.126976 -0.666846 31 6 0 7.682346 0.488023 -1.256626 32 1 0 -1.519064 -1.968856 1.058441 33 1 0 -0.344491 1.144783 1.133285 34 1 0 -1.720146 0.407367 1.994157 35 1 0 -0.125941 -2.073312 -1.665884 36 1 0 -1.773979 -2.651239 -1.335301 37 1 0 -0.383429 -3.454995 -0.582204 38 1 0 -1.027228 1.242317 -1.341121 39 1 0 -2.694804 0.040870 -2.558931 40 1 0 -5.980316 -1.250614 0.919230 41 1 0 -5.092964 -0.308924 -3.179126 42 1 0 -3.676106 1.985248 2.323187 43 1 0 3.096199 -1.142927 3.228374 44 1 0 -3.115918 4.364875 -1.053834 45 1 0 5.135624 -1.024036 2.246408 46 1 0 3.118265 -0.065530 -1.422777 47 1 0 7.289898 -0.391354 1.238475 48 1 0 5.291611 0.561364 -2.450341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445787 0.000000 3 F 8.741550 4.679107 0.000000 4 O 4.530791 4.239651 6.295574 0.000000 5 N 4.975752 3.365204 6.045178 2.987443 0.000000 6 N 2.561234 5.341790 8.682297 3.077808 4.877866 7 N 5.885715 4.489483 6.301439 2.864040 1.349073 8 N 7.045475 4.507186 5.880644 4.817413 2.186399 9 N 9.345099 12.849291 15.737178 9.506387 11.256178 10 C 3.802524 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114334 6.351533 2.387238 3.818186 12 C 3.569935 2.876329 6.369412 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826757 14 C 3.953121 4.137486 6.363079 2.816668 5.008022 15 C 1.744472 4.162496 7.821066 2.981015 4.309386 16 C 5.225806 1.351358 3.585428 3.726013 3.282509 17 C 6.219882 3.611907 3.610861 2.754474 3.633058 18 C 2.534955 6.261666 9.942963 4.323412 5.697817 19 C 6.537321 2.337022 2.342722 4.862739 4.317558 20 C 7.374196 4.107457 2.352176 4.144209 4.592576 21 C 5.820734 3.389047 5.775557 4.225173 1.341384 22 C 1.715217 6.012935 10.130348 5.046719 5.833814 23 C 7.481090 3.588160 1.340464 4.991878 4.852116 24 C 3.980968 7.643080 11.097081 5.128708 6.702777 25 C 7.009258 5.000041 6.173347 4.079730 2.086802 26 C 4.698244 8.733451 12.402020 6.498175 7.844997 27 C 4.972982 8.059252 11.025347 4.852683 6.795166 28 C 6.073532 10.008660 13.503762 7.428565 8.890131 29 C 6.290370 9.424207 12.245806 6.035272 7.975784 30 C 6.755828 10.317452 13.431759 7.228521 8.947101 31 C 8.189494 11.716395 14.696821 8.467696 10.209117 32 H 2.789254 2.387616 6.069613 3.304503 4.041603 33 H 3.266078 3.868807 7.410724 2.536899 2.078901 34 H 3.218258 2.282879 6.428939 3.350314 2.061191 35 H 4.400729 4.967906 6.900655 2.509855 5.192262 36 H 4.818382 3.950814 5.428171 3.122458 5.134172 37 H 3.891537 4.674726 7.063040 3.837431 5.915724 38 H 5.159542 4.537278 6.319377 0.973350 2.547304 39 H 6.419173 4.489492 4.494617 2.348395 3.908841 40 H 6.954870 2.580167 2.608440 5.832431 4.986911 41 H 8.326440 5.190380 2.590350 4.773606 5.422989 42 H 5.678566 2.971317 5.834098 4.872707 2.128557 43 H 2.451321 6.819962 11.090703 6.078814 6.631670 44 H 7.964985 5.999106 6.591413 4.682888 3.127575 45 H 4.423837 8.706730 12.639707 6.987890 8.074157 46 H 4.905134 7.435432 10.098999 3.924622 6.123428 47 H 6.774301 10.870430 14.500229 8.468470 9.802939 48 H 7.116546 9.901834 12.364755 6.203296 8.291468 6 7 8 9 10 6 N 0.000000 7 N 5.225874 0.000000 8 N 7.050952 2.253730 0.000000 9 N 7.614984 10.962670 13.054573 0.000000 10 C 3.213159 2.969872 4.411994 10.375836 0.000000 11 C 2.488391 4.469015 5.834481 10.047300 1.555552 12 C 3.592376 2.427823 3.601622 10.462400 1.547728 13 C 4.647824 3.293974 4.151091 11.798477 1.531824 14 C 2.992652 5.403294 6.895950 10.063499 2.546875 15 C 1.296412 4.946099 6.476978 8.869557 2.534520 16 C 5.515013 4.082964 4.243974 12.912431 2.561572 17 C 5.450018 3.618411 4.524848 12.160285 2.551367 18 C 1.380677 6.099507 7.854552 6.862604 4.405372 19 C 6.840354 4.972971 4.703173 14.202086 3.854631 20 C 6.787286 4.587312 4.959258 13.510430 3.842506 21 C 6.102752 2.198893 1.322927 12.521094 3.526195 22 C 2.315838 6.493850 7.949701 7.761666 4.760349 23 C 7.360944 5.157712 5.021949 14.446149 4.320736 24 C 2.460718 6.876598 8.793713 5.387720 5.527518 25 C 6.533277 1.321987 1.355548 12.115367 4.072719 26 C 3.739939 8.074353 9.904343 4.831552 6.815870 27 C 2.842283 6.701492 8.799411 4.832192 5.590228 28 C 4.878188 8.967271 10.885893 3.509130 7.921983 29 C 4.226581 7.749205 9.887705 3.508719 6.891359 30 C 5.071181 8.820887 10.877352 2.595980 7.953430 31 C 6.475105 9.980665 12.062898 1.158064 9.283658 32 H 3.328745 4.933560 5.913543 10.941458 2.140781 33 H 3.036749 2.721237 4.204781 9.492217 2.159783 34 H 3.998566 3.302576 3.914424 11.070246 2.200621 35 H 2.752496 5.337575 7.093757 9.273287 2.810084 36 H 4.032741 5.492429 6.787046 11.026172 2.769337 37 H 3.215046 6.409247 7.848698 10.085230 3.494375 38 H 3.798847 2.054861 4.152328 9.743703 1.936767 39 H 5.212548 3.575179 4.906218 11.446201 2.725264 40 H 7.583432 5.776993 5.185601 15.052836 4.715123 41 H 7.523157 5.201524 5.603434 13.908900 4.717988 42 H 6.402564 3.226334 2.155260 13.076972 3.916697 43 H 3.358764 7.324508 8.677463 7.724788 5.770807 44 H 7.266228 2.101917 2.151048 12.364413 4.910838 45 H 4.092569 8.464784 10.136920 5.635981 7.100514 46 H 2.470133 5.936632 8.096362 5.651319 4.807444 47 H 5.842891 9.923970 11.780467 3.489070 8.902918 48 H 4.861856 7.898079 10.099403 3.487736 7.226018 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902338 3.059518 0.000000 15 C 1.507560 2.889849 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839912 4.494281 17 C 3.548893 3.660676 1.395495 3.583534 4.888896 18 C 3.671031 4.426059 5.880670 4.269967 2.216375 19 C 4.441251 4.372684 2.449622 4.853326 5.829661 20 C 4.723399 4.816132 2.436818 4.643011 6.145140 21 C 4.797949 2.527898 3.431203 6.002865 5.394390 22 C 3.914093 4.506855 6.162545 4.777027 2.434703 23 C 5.056936 5.074038 2.788912 5.161396 6.512908 24 C 4.940221 5.573960 7.020009 5.312586 3.585403 25 C 5.598251 3.473945 4.010396 6.516034 6.180356 26 C 6.159377 6.719131 8.317384 6.569567 4.720264 27 C 5.225674 5.826535 7.025381 5.365128 4.128029 28 C 7.354589 7.858929 9.422853 7.643911 5.971500 29 C 6.589079 7.108348 8.299666 6.632221 5.513669 30 C 7.537820 8.027501 9.414130 7.669844 6.301561 31 C 8.921741 9.365535 10.722730 8.981861 7.721683 32 H 1.094982 2.806173 2.643842 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190198 2.642762 34 H 2.721736 1.089870 2.897504 4.203613 3.034234 35 H 2.160695 4.172801 3.509399 1.090494 2.738303 36 H 2.170084 4.239826 2.690725 1.092343 3.443631 37 H 2.162210 4.697339 4.009986 1.092015 2.722320 38 H 3.227619 2.450271 2.685504 3.766774 3.750387 39 H 3.735665 3.917090 2.133652 3.578352 4.908651 40 H 5.159247 5.044453 3.426079 5.644758 6.480120 41 H 5.604433 5.735431 3.423563 5.339638 6.999262 42 H 4.942142 2.860752 3.752317 6.229782 5.529365 43 H 4.948823 5.364553 7.159264 5.825706 3.494256 44 H 6.457685 4.457045 4.797590 7.243221 7.037840 45 H 6.334160 6.888862 8.583801 6.863604 4.839090 46 H 4.581572 5.217809 6.174403 4.623685 3.728506 47 H 8.291675 8.766754 10.410581 8.612635 6.866393 48 H 7.060889 7.545672 8.551014 6.972863 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634780 6.767559 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402615 4.184876 6.871068 4.129569 4.804647 22 C 6.652760 7.247261 1.368387 8.008426 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911406 7.745875 1.475047 9.258591 9.117029 25 C 4.534743 4.152860 7.385247 5.131161 4.785211 26 C 9.126263 9.106660 2.508024 10.487703 10.473746 27 C 8.100019 7.516493 2.484482 9.396014 8.888729 28 C 10.322347 10.101149 3.778898 11.675167 11.479560 29 C 9.423554 8.688066 3.763899 10.701176 10.047570 30 C 10.454796 9.913674 4.266649 11.771448 11.286289 31 C 11.808807 11.139385 5.704548 13.109992 12.500603 32 H 2.766071 3.847358 4.314957 3.986231 4.812347 33 H 4.123164 4.470967 3.661014 5.449162 5.722547 34 H 2.941938 4.209914 4.682386 4.229710 5.209677 35 H 4.550435 3.773951 4.072069 5.566403 4.932710 36 H 3.379815 2.959409 5.335498 4.154868 3.803474 37 H 4.573618 4.590054 4.289798 5.531355 5.540833 38 H 3.962454 2.850666 4.918423 5.012227 4.164725 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336174 4.693489 7.096389 3.998052 5.204722 43 H 7.568387 8.282366 2.213758 8.915569 9.545274 44 H 5.408972 4.672099 8.125673 5.877823 5.187694 45 H 9.249599 9.498258 2.735426 10.614450 10.840276 46 H 7.331519 6.551550 2.673655 8.582548 7.912745 47 H 11.258269 11.134489 4.655109 12.620052 12.511604 48 H 9.762790 8.772001 4.633949 10.984689 10.096535 21 22 23 24 25 21 C 0.000000 22 C 6.838791 0.000000 23 C 4.756411 8.826555 0.000000 24 C 7.935959 2.536607 9.768552 0.000000 25 C 2.091641 7.702872 5.217588 8.163992 0.000000 26 C 9.019627 3.022337 11.072348 1.401398 9.329261 27 C 8.102210 3.766834 9.714426 1.400883 7.982245 28 C 10.096222 4.404154 12.175171 2.421992 10.203745 29 C 9.283202 4.948127 10.949267 2.422092 8.983930 30 C 10.214366 5.202875 12.118760 2.791740 10.045981 31 C 11.476837 6.616593 13.395766 4.229656 11.165108 32 H 4.769650 4.230353 4.839220 5.697246 5.924818 33 H 3.245558 3.817822 6.101950 4.694163 3.888760 34 H 2.642639 4.446220 5.187801 5.973797 4.134747 35 H 6.321478 4.870489 5.692975 4.864238 6.511049 36 H 5.984265 5.798386 4.301786 6.375711 6.461948 37 H 6.875036 4.677482 5.930375 5.330662 7.535836 38 H 3.770729 5.622572 5.056352 5.623921 3.250714 39 H 4.679933 7.217282 3.372181 7.354279 4.237069 40 H 4.581961 8.525224 2.163095 9.987339 5.830074 41 H 5.641233 9.388979 2.141594 9.781058 5.299124 42 H 1.081186 6.863222 4.882281 8.275317 3.152559 43 H 7.558659 1.079931 9.797252 2.941661 8.489009 44 H 3.136003 8.552048 5.751027 8.775859 1.080514 45 H 9.163840 2.726648 11.317424 2.162043 9.695359 46 H 7.457088 4.031384 8.803730 2.146765 7.220757 47 H 10.970489 5.067831 13.169757 3.406303 11.140341 48 H 9.612598 5.890393 11.101029 3.406751 9.088420 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075671 7.531880 8.391885 33 H 5.793952 4.974039 6.893699 6.218441 7.075082 34 H 7.004457 6.441796 8.237017 7.763142 8.570185 35 H 6.184702 4.663345 7.125247 5.846760 6.979257 36 H 7.651418 6.350110 8.709236 7.585754 8.679477 37 H 6.461355 5.534593 7.555042 6.775378 7.690677 38 H 6.962708 5.268633 7.825765 6.358746 7.562018 39 H 8.745069 6.945774 9.631630 8.025419 9.311109 40 H 11.158243 10.231459 12.394069 11.563458 12.578618 41 H 11.162331 9.422299 12.094419 10.502077 11.793534 42 H 9.289234 8.602855 10.445410 9.838509 10.693818 43 H 2.915830 4.304333 4.246504 5.302461 5.276730 44 H 9.947858 8.450127 10.721544 9.342895 10.443868 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400782 3.328658 0.000000 34 H 9.948918 2.561724 1.782501 0.000000 35 H 8.227836 3.061641 4.270743 4.700123 0.000000 36 H 9.964098 2.502124 4.748382 4.521422 1.777446 37 H 9.003276 2.487970 4.909417 4.831386 1.774742 38 H 8.742585 4.038741 2.568721 3.507330 3.451259 39 H 10.468103 4.301946 4.513873 4.670641 3.444758 40 H 13.943656 4.520843 6.127501 4.696107 6.452391 41 H 12.943713 5.786632 6.577093 6.217060 5.484003 42 H 12.002966 4.678392 3.636194 2.534512 6.707330 43 H 6.618759 5.166374 4.632641 5.208059 5.933090 44 H 11.474913 6.864969 4.778420 5.186551 7.124944 45 H 4.587305 6.825601 5.997873 7.008147 6.640112 46 H 4.600529 5.593202 4.470905 5.942162 3.822978 47 H 2.674482 8.950907 7.788111 9.076888 8.139960 48 H 2.673190 8.068386 6.704357 8.303133 6.075094 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964523 4.801580 0.000000 39 H 3.097198 4.633678 2.389005 0.000000 40 H 4.973724 6.199899 5.988069 4.955817 0.000000 41 H 4.461142 6.230689 4.723857 2.501634 4.297755 42 H 6.204807 6.991371 4.582102 5.345899 4.213227 43 H 6.842570 5.654553 6.600933 8.272241 9.366262 44 H 7.148838 8.296946 3.767696 4.597791 6.605412 45 H 7.951041 6.661123 7.482478 9.248833 11.197181 46 H 5.534220 4.945392 4.347671 5.924013 9.469614 47 H 9.689441 8.460539 8.859898 10.691182 13.301835 48 H 7.841346 7.199108 6.451496 8.004095 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127492 0.000000 43 H 10.431395 7.514583 0.000000 44 H 5.501816 4.169017 9.341498 0.000000 45 H 11.600510 9.311728 2.266638 10.393263 0.000000 46 H 8.400493 8.025049 4.774356 7.657000 4.295509 47 H 13.147520 11.272892 4.702305 11.668651 2.461120 48 H 10.446432 10.258361 6.322361 9.332925 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5910276896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.11D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2402 727. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000813 -0.000003149 -0.000001968 2 9 0.000000498 -0.000002391 -0.000000162 3 9 -0.000000348 0.000001256 0.000000698 4 8 -0.000000354 0.000001456 0.000000700 5 7 0.000000085 -0.000001131 0.000003058 6 7 0.000000117 -0.000000215 -0.000001593 7 7 -0.000000425 0.000000056 0.000004111 8 7 -0.000000125 -0.000001060 0.000005375 9 7 -0.000000527 0.000002701 -0.000001215 10 6 -0.000000058 0.000000006 0.000000322 11 6 0.000000178 -0.000000464 -0.000001555 12 6 0.000000151 -0.000001347 0.000001502 13 6 -0.000000176 0.000000329 0.000000394 14 6 -0.000000056 0.000001010 -0.000002737 15 6 0.000000345 -0.000001067 -0.000001691 16 6 0.000000269 -0.000000849 0.000000167 17 6 -0.000000404 0.000001922 0.000000803 18 6 0.000000321 -0.000001145 -0.000001733 19 6 0.000000155 -0.000000606 0.000000340 20 6 -0.000000510 0.000002254 0.000000795 21 6 0.000000390 -0.000002107 0.000003942 22 6 0.000000722 -0.000002727 -0.000001928 23 6 -0.000000269 0.000000976 0.000000621 24 6 0.000000185 -0.000000307 -0.000001632 25 6 -0.000000328 0.000000112 0.000005215 26 6 0.000000345 -0.000001134 -0.000002063 27 6 -0.000000231 0.000001329 -0.000001085 28 6 0.000000200 -0.000000407 -0.000001856 29 6 -0.000000480 0.000002133 -0.000001058 30 6 -0.000000229 0.000001246 -0.000001390 31 6 -0.000000226 0.000002170 -0.000001378 32 1 0.000000439 -0.000001422 -0.000001915 33 1 0.000000199 -0.000001443 0.000001592 34 1 0.000000509 -0.000002571 0.000001028 35 1 -0.000000285 0.000002001 -0.000002390 36 1 -0.000000147 0.000001476 -0.000002667 37 1 0.000000108 0.000000656 -0.000004015 38 1 -0.000000439 0.000001518 0.000001864 39 1 -0.000000681 0.000002900 0.000000860 40 1 0.000000324 -0.000001599 0.000000143 41 1 -0.000000821 0.000003469 0.000001044 42 1 0.000000462 -0.000003110 0.000003509 43 1 0.000000921 -0.000003734 -0.000002103 44 1 -0.000000624 0.000001049 0.000006242 45 1 0.000000673 -0.000002385 -0.000002505 46 1 -0.000000362 0.000001967 -0.000000789 47 1 0.000000365 -0.000001000 -0.000002295 48 1 -0.000000670 0.000003377 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000050 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -1.18D-11 DEPred=-1.20D-11 R= 9.86D-01 Trust test= 9.86D-01 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-4.09210173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 -0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 -0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 -0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 -0.00001 -0.00001 -2.90088 D6 -0.82200 -0.00000 0.00000 -0.00001 -0.00001 -0.82201 D7 1.29999 0.00000 0.00000 -0.00001 -0.00001 1.29998 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02900 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00000 0.00002 0.00002 -1.01974 D11 1.05771 0.00000 0.00000 0.00002 0.00002 1.05773 D12 3.12697 0.00000 0.00000 0.00002 0.00002 3.12699 D13 1.96671 0.00000 0.00000 0.00004 0.00004 1.96675 D14 -2.23901 0.00000 0.00000 0.00004 0.00004 -2.23897 D15 -0.16975 0.00000 0.00000 0.00004 0.00004 -0.16971 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01911 -0.00000 0.00000 -0.00002 -0.00002 -3.01912 D19 0.12975 0.00000 0.00000 -0.00002 -0.00002 0.12973 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22383 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00988 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99580 0.00000 0.00000 0.00000 0.00000 -2.99580 D34 -0.84226 0.00000 0.00000 0.00000 0.00000 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20722 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96541 -0.00000 0.00000 0.00000 0.00000 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29038 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 0.00000 0.00000 -2.94503 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85360 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 0.00000 0.00000 -3.04298 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18183 0.00000 0.00000 0.00001 0.00001 1.18183 D51 -1.95863 0.00000 0.00000 0.00001 0.00001 -1.95862 D52 -0.93700 -0.00000 0.00000 0.00001 0.00001 -0.93699 D53 2.20573 0.00000 0.00000 0.00001 0.00001 2.20574 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00001 -0.00001 1.86189 D64 -1.28325 0.00000 0.00000 -0.00001 -0.00001 -1.28326 D65 -2.25644 0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 0.00000 -0.00001 -0.00001 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96505 -0.00000 0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00772 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18418 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.386888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758473 -1.549774 2.613149 2 9 0 -3.555806 -0.925754 1.739885 3 9 0 -6.938356 -0.987088 -1.492550 4 8 0 -0.783358 0.307710 -1.220983 5 7 0 -2.204884 2.004744 0.785052 6 7 0 1.569471 -1.036504 0.238543 7 7 0 -1.995534 2.742845 -0.324622 8 7 0 -3.831032 3.466106 0.764935 9 7 0 8.697610 0.778792 -1.731820 10 6 0 -1.506806 -0.179102 -0.116124 11 6 0 -0.867426 -1.537317 0.291536 12 6 0 -1.388667 0.834271 1.047741 13 6 0 -2.976220 -0.397398 -0.489830 14 6 0 -0.783726 -2.490947 -0.902956 15 6 0 0.499029 -1.348833 0.899821 16 6 0 -3.934698 -0.765119 0.452715 17 6 0 -3.419997 -0.236732 -1.803090 18 6 0 2.669529 -0.932280 1.066358 19 6 0 -5.270007 -0.969414 0.152030 20 6 0 -4.751636 -0.432660 -2.158583 21 6 0 -3.307903 2.438396 1.413229 22 6 0 2.416816 -1.173168 2.389458 23 6 0 -5.651481 -0.795742 -1.169777 24 6 0 3.974361 -0.574137 0.479069 25 6 0 -2.994509 3.608090 -0.292222 26 6 0 5.158468 -0.666110 1.222943 27 6 0 4.034980 -0.132604 -0.849030 28 6 0 6.375830 -0.316998 0.660370 29 6 0 5.247866 0.217519 -1.423035 30 6 0 6.421635 0.126967 -0.666843 31 6 0 7.682355 0.488006 -1.256622 32 1 0 -1.519064 -1.968851 1.058435 33 1 0 -0.344494 1.144791 1.133276 34 1 0 -1.720142 0.407370 1.994153 35 1 0 -0.125938 -2.073304 -1.665889 36 1 0 -1.773975 -2.651235 -1.335307 37 1 0 -0.383423 -3.454988 -0.582209 38 1 0 -1.027243 1.242320 -1.341132 39 1 0 -2.694804 0.040854 -2.558938 40 1 0 -5.980316 -1.250617 0.919227 41 1 0 -5.092962 -0.308957 -3.179135 42 1 0 -3.676070 1.985277 2.323229 43 1 0 3.096194 -1.142911 3.228374 44 1 0 -3.115952 4.364875 -1.053823 45 1 0 5.135623 -1.024054 2.246405 46 1 0 3.118269 -0.065510 -1.422774 47 1 0 7.289901 -0.391382 1.238475 48 1 0 5.291619 0.561374 -2.450334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445785 0.000000 3 F 8.741543 4.679107 0.000000 4 O 4.530790 4.239651 6.295574 0.000000 5 N 4.975744 3.365191 6.045187 2.987447 0.000000 6 N 2.561234 5.341794 8.682295 3.077813 4.877871 7 N 5.885714 4.489461 6.301424 2.864038 1.349073 8 N 7.045460 4.507184 5.880700 4.817432 2.186399 9 N 9.345099 12.849297 15.737186 9.506400 11.256198 10 C 3.802521 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114340 6.351528 2.387238 3.818186 12 C 3.569927 2.876325 6.369418 2.406403 1.450939 13 C 4.990429 2.363622 4.129371 2.416693 2.826760 14 C 3.953123 4.137495 6.363072 2.816669 5.008023 15 C 1.744472 4.162499 7.821062 2.981017 4.309385 16 C 5.225803 1.351358 3.585428 3.726012 3.282506 17 C 6.219877 3.611906 3.610861 2.754475 3.633070 18 C 2.534955 6.261668 9.942961 4.323417 5.697820 19 C 6.537316 2.337022 2.342722 4.862739 4.317559 20 C 7.374190 4.107457 2.352176 4.144209 4.592589 21 C 5.820715 3.389051 5.775611 4.225189 1.341384 22 C 1.715217 6.012934 10.130343 5.046721 5.833811 23 C 7.481084 3.588159 1.340464 4.991878 4.852124 24 C 3.980968 7.643083 11.097081 5.128716 6.702785 25 C 7.009252 5.000024 6.173360 4.079741 2.086802 26 C 4.698243 8.733454 12.402019 6.498184 7.845009 27 C 4.972982 8.059256 11.025351 4.852691 6.795174 28 C 6.073531 10.008663 13.503764 7.428575 8.890146 29 C 6.290370 9.424212 12.245812 6.035282 7.975795 30 C 6.755828 10.317456 13.431764 7.228532 8.947116 31 C 8.189494 11.716400 14.696828 8.467708 10.209134 32 H 2.789254 2.387623 6.069606 3.304502 4.041601 33 H 3.266074 3.868806 7.410728 2.536896 2.078902 34 H 3.218245 2.282878 6.428948 3.350313 2.061190 35 H 4.400731 4.967913 6.900649 2.509855 5.192264 36 H 4.818383 3.950824 5.428162 3.122459 5.134174 37 H 3.891540 4.674736 7.063030 3.837431 5.915725 38 H 5.159546 4.537272 6.319371 0.973350 2.547310 39 H 6.419167 4.489492 4.494617 2.348395 3.908856 40 H 6.954865 2.580167 2.608440 5.832431 4.986909 41 H 8.326433 5.190380 2.590350 4.773607 5.423005 42 H 5.678540 2.971339 5.834178 4.872725 2.128557 43 H 2.451321 6.819961 11.090699 6.078816 6.631665 44 H 7.964982 5.999086 6.591416 4.682897 3.127575 45 H 4.423836 8.706731 12.639704 6.987898 8.074170 46 H 4.905135 7.435436 10.099004 3.924628 6.123431 47 H 6.774301 10.870434 14.500230 8.468482 9.802957 48 H 7.116546 9.901840 12.364764 6.203306 8.291478 6 7 8 9 10 6 N 0.000000 7 N 5.225887 0.000000 8 N 7.050959 2.253729 0.000000 9 N 7.614985 10.962711 13.054590 0.000000 10 C 3.213162 2.969865 4.412009 10.375845 0.000000 11 C 2.488391 4.469011 5.834493 10.047301 1.555552 12 C 3.592378 2.427823 3.601623 10.462410 1.547728 13 C 4.647826 3.293959 4.151120 11.798486 1.531824 14 C 2.992651 5.403288 6.895970 10.063496 2.546876 15 C 1.296412 4.946103 6.476979 8.869557 2.534520 16 C 5.515015 4.082943 4.243995 12.912438 2.561572 17 C 5.450018 3.618403 4.524899 12.160295 2.551367 18 C 1.380677 6.099523 7.854550 6.862604 4.405374 19 C 6.840354 4.972951 4.703205 14.202093 3.854631 20 C 6.787285 4.587303 4.959319 13.510439 3.842506 21 C 6.102754 2.198893 1.322927 12.521101 3.526211 22 C 2.315838 6.493860 7.949688 7.761666 4.760349 23 C 7.360943 5.157697 5.022001 14.446158 4.320736 24 C 2.460718 6.876622 8.793717 5.387720 5.527523 25 C 6.533290 1.321987 1.355548 12.115404 4.072724 26 C 3.739938 8.074384 9.904347 4.831552 6.815876 27 C 2.842285 6.701515 8.799417 4.832192 5.590233 28 C 4.878188 8.967306 10.885902 3.509130 7.921990 29 C 4.226583 7.749233 9.887715 3.508719 6.891366 30 C 5.071182 8.820922 10.877363 2.595980 7.953437 31 C 6.475106 9.980704 12.062912 1.158064 9.283666 32 H 3.328745 4.933553 5.913551 10.941457 2.140780 33 H 3.036751 2.721245 4.204775 9.492227 2.159783 34 H 3.998562 3.302576 3.914422 11.070248 2.200621 35 H 2.752495 5.337572 7.093778 9.273285 2.810084 36 H 4.032740 5.492419 6.787073 11.026169 2.769337 37 H 3.215042 6.409242 7.848716 10.085220 3.494375 38 H 3.798860 2.054861 4.152346 9.743730 1.936767 39 H 5.212546 3.575179 4.906271 11.446212 2.725263 40 H 7.583433 5.776970 5.185624 15.052842 4.715123 41 H 7.523155 5.201519 5.603504 13.908910 4.717988 42 H 6.402561 3.226334 2.155260 13.076964 3.916718 43 H 3.358764 7.324518 8.677444 7.724787 5.770807 44 H 7.266244 2.101917 2.151048 12.364462 4.910841 45 H 4.092567 8.464816 10.136922 5.635981 7.100518 46 H 2.470137 5.936646 8.096368 5.651319 4.807448 47 H 5.842890 9.924009 11.780476 3.489070 8.902925 48 H 4.861858 7.898105 10.099416 3.487736 7.226025 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521301 2.530110 0.000000 14 C 1.530760 3.902338 3.059517 0.000000 15 C 1.507560 2.889847 3.861828 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839915 4.494281 17 C 3.548887 3.660682 1.395495 3.583525 4.888892 18 C 3.671031 4.426059 5.880671 4.269966 2.216375 19 C 4.441249 4.372686 2.449622 4.853326 5.829660 20 C 4.723393 4.816139 2.436818 4.643000 6.145136 21 C 4.797960 2.527898 3.431236 6.002883 5.394389 22 C 3.914093 4.506852 6.162544 4.777028 2.434704 23 C 5.056931 5.074043 2.788912 5.161390 6.512904 24 C 4.940222 5.573963 7.020013 5.312584 3.585404 25 C 5.598255 3.473946 4.010401 6.516042 6.180360 26 C 6.159376 6.719138 8.317388 6.569562 4.720263 27 C 5.225676 5.826537 7.025387 5.365130 4.128031 28 C 7.354589 7.858937 9.422859 7.643905 5.971500 29 C 6.589082 7.108353 8.299673 6.632222 5.513671 30 C 7.537821 8.027509 9.414137 7.669841 6.301562 31 C 8.921742 9.365544 10.722739 8.981858 7.721683 32 H 1.094982 2.806173 2.643840 2.158786 2.117140 33 H 2.859315 1.092719 3.455257 4.190197 2.642762 34 H 2.721734 1.089870 2.897508 4.203612 3.034227 35 H 2.160695 4.172800 3.509399 1.090494 2.738304 36 H 2.170084 4.239827 2.690725 1.092343 3.443631 37 H 2.162210 4.697339 4.009985 1.092015 2.722320 38 H 3.227620 2.450275 2.685498 3.766773 3.750393 39 H 3.735658 3.917096 2.133652 3.578339 4.908647 40 H 5.159247 5.044454 3.426079 5.644759 6.480118 41 H 5.604425 5.735439 3.423563 5.339624 6.999256 42 H 4.942158 2.860752 3.752363 6.229807 5.529361 43 H 4.948824 5.364548 7.159262 5.825707 3.494257 44 H 6.457688 4.457046 4.797589 7.243227 7.037846 45 H 6.334157 6.888869 8.583803 6.863595 4.839088 46 H 4.581576 5.217807 6.174409 4.623691 3.728509 47 H 8.291673 8.766763 10.410587 8.612628 6.866392 48 H 7.060892 7.545676 8.551023 6.972867 6.151532 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634780 6.767558 0.000000 19 C 1.383907 2.789598 7.992097 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402641 4.184924 6.871061 4.129606 4.804703 22 C 6.652759 7.247259 1.368387 8.008423 8.521721 23 C 2.362364 2.386021 8.617317 1.386672 1.385383 24 C 7.911409 7.745878 1.475047 9.258593 9.117031 25 C 4.534737 4.152880 7.385257 5.131159 4.785234 26 C 9.126265 9.106663 2.508024 10.487704 10.473747 27 C 8.100023 7.516499 2.484482 9.396018 8.888733 28 C 10.322351 10.101154 3.778898 11.675170 11.479564 29 C 9.423560 8.688074 3.763899 10.701182 10.047577 30 C 10.454801 9.913681 4.266649 11.771453 11.286296 31 C 11.808813 11.139394 5.704548 13.109998 12.500612 32 H 2.766072 3.847351 4.314957 3.986229 4.812339 33 H 4.123164 4.470970 3.661015 5.449164 5.722551 34 H 2.941941 4.209921 4.682380 4.229716 5.209686 35 H 4.550437 3.773943 4.072069 5.566403 4.932701 36 H 3.379819 2.959398 5.335497 4.154868 3.803462 37 H 4.573621 4.590044 4.289795 5.531355 5.540821 38 H 3.962448 2.850661 4.918437 5.012220 4.164719 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336224 4.693550 7.096372 3.998117 5.204796 43 H 7.568385 8.282363 2.213758 8.915566 9.545271 44 H 5.408960 4.672112 8.125689 5.877812 5.187707 45 H 9.249599 9.498259 2.735426 10.614449 10.840275 46 H 7.331524 6.551556 2.673655 8.582553 7.912750 47 H 11.258273 11.134494 4.655108 12.620055 12.511608 48 H 9.762797 8.772010 4.633949 10.984697 10.096544 21 22 23 24 25 21 C 0.000000 22 C 6.838774 0.000000 23 C 4.756462 8.826552 0.000000 24 C 7.935955 2.536606 9.768554 0.000000 25 C 2.091641 7.702873 5.217599 8.164010 0.000000 26 C 9.019624 3.022337 11.072349 1.401398 9.329284 27 C 8.102209 3.766833 9.714430 1.400883 7.982264 28 C 10.096222 4.404153 12.175174 2.421992 10.203774 29 C 9.283204 4.948126 10.949274 2.422092 8.983955 30 C 10.214369 5.202874 12.118766 2.791740 10.046010 31 C 11.476842 6.616593 13.395773 4.229656 11.165142 32 H 4.769659 4.230352 4.839213 5.697246 5.924818 33 H 3.245549 3.817821 6.101953 4.694167 3.888761 34 H 2.642636 4.446210 5.187809 5.973793 4.134746 35 H 6.321496 4.870491 5.692971 4.864237 6.511059 36 H 5.984290 5.798386 4.301779 6.375709 6.461956 37 H 6.875052 4.677483 5.930367 5.330657 7.535842 38 H 3.770745 5.622582 5.056346 5.623939 3.250725 39 H 4.679981 7.217280 3.372181 7.354282 4.237098 40 H 4.581992 8.525221 2.163095 9.987340 5.830067 41 H 5.641294 9.388975 2.141594 9.781060 5.299154 42 H 1.081186 6.863193 4.882357 8.275302 3.152559 43 H 7.558635 1.079931 9.797248 2.941660 8.489008 44 H 3.136003 8.552054 5.751028 8.775884 1.080514 45 H 9.163835 2.726648 11.317422 2.162043 9.695381 46 H 7.457087 4.031383 8.803736 2.146765 7.220771 47 H 10.970489 5.067831 13.169759 3.406303 11.140372 48 H 9.612602 5.890392 11.101038 3.406751 9.088446 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407633 1.400249 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805411 6.152855 8.075669 7.531882 8.391885 33 H 5.793961 4.974039 6.893709 6.218443 7.075090 34 H 7.004456 6.441793 8.237017 7.763141 8.570185 35 H 6.184698 4.663348 7.125243 5.846762 6.979256 36 H 7.651414 6.350113 8.709232 7.585756 8.679475 37 H 6.461344 5.534593 7.555031 6.775375 7.690669 38 H 6.962730 5.268651 7.825790 6.358767 7.562041 39 H 8.745073 6.945780 9.631636 8.025427 9.311117 40 H 11.158243 10.231463 12.394071 11.563463 12.578623 41 H 11.162332 9.422304 12.094423 10.502084 11.793540 42 H 9.289217 8.602845 10.445395 9.838501 10.693807 43 H 2.915831 4.304331 4.246504 5.302459 5.276728 44 H 9.947890 8.450153 10.721583 9.342929 10.443907 45 H 1.084491 3.404088 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155572 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400790 3.328660 0.000000 34 H 9.948919 2.561723 1.782501 0.000000 35 H 8.227834 3.061641 4.270740 4.700121 0.000000 36 H 9.964096 2.502124 4.748381 4.521423 1.777446 37 H 9.003267 2.487970 4.909416 4.831384 1.774742 38 H 8.742610 4.038740 2.568726 3.507333 3.451258 39 H 10.468113 4.301937 4.513876 4.670647 3.444745 40 H 13.943662 4.520841 6.127502 4.696112 6.452393 41 H 12.943721 5.786622 6.577098 6.217070 5.483991 42 H 12.002957 4.678409 3.636180 2.534509 6.707353 43 H 6.618758 5.166374 4.632639 5.208048 5.933092 44 H 11.474959 6.864967 4.778423 5.186550 7.124954 45 H 4.587305 6.825597 5.997885 7.008147 6.640105 46 H 4.600529 5.593206 4.470899 5.942157 3.822986 47 H 2.674482 8.950904 7.788124 9.076890 8.139955 48 H 2.673190 8.068389 6.704357 8.303131 6.075098 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964519 4.801580 0.000000 39 H 3.097183 4.633664 2.389002 0.000000 40 H 4.973726 6.199900 5.988062 4.955817 0.000000 41 H 4.461125 6.230673 4.723853 2.501634 4.297755 42 H 6.204844 6.991393 4.582119 5.345954 4.213286 43 H 6.842571 5.654554 6.600943 8.272239 9.366258 44 H 7.148842 8.296951 3.767706 4.597815 6.605396 45 H 7.951033 6.661109 7.482499 9.248834 11.197179 46 H 5.534228 4.945397 4.347684 5.924019 9.469619 47 H 9.689435 8.460525 8.859924 10.691188 13.301837 48 H 7.841350 7.199108 6.451515 8.004105 11.903519 41 42 43 44 45 41 H 0.000000 42 H 6.127570 0.000000 43 H 10.431391 7.514546 0.000000 44 H 5.501839 4.169017 9.341503 0.000000 45 H 11.600508 9.311708 2.266641 10.393294 0.000000 46 H 8.400499 8.025042 4.774354 7.657020 4.295509 47 H 13.147523 11.272876 4.702305 11.668693 2.461120 48 H 10.446442 10.258356 6.322358 9.332959 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617289 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5899753112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2336 1788. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000929 -0.000003162 -0.000001947 2 9 0.000000560 -0.000002430 -0.000000092 3 9 -0.000000330 0.000001299 0.000000718 4 8 -0.000000361 0.000001371 0.000000675 5 7 0.000000103 -0.000001220 0.000003303 6 7 0.000000031 -0.000000175 -0.000001663 7 7 -0.000000133 0.000000356 0.000004113 8 7 -0.000000108 -0.000001431 0.000005271 9 7 -0.000000564 0.000002759 -0.000001195 10 6 -0.000000164 0.000000089 0.000000244 11 6 0.000000203 -0.000000449 -0.000001536 12 6 0.000000150 -0.000001430 0.000001406 13 6 -0.000000058 0.000000349 0.000000473 14 6 -0.000000029 0.000001085 -0.000002694 15 6 0.000000419 -0.000001112 -0.000001723 16 6 0.000000122 -0.000000815 0.000000102 17 6 -0.000000376 0.000001894 0.000000755 18 6 0.000000278 -0.000001160 -0.000001661 19 6 0.000000176 -0.000000619 0.000000343 20 6 -0.000000547 0.000002277 0.000000786 21 6 0.000000055 -0.000001948 0.000003802 22 6 0.000000628 -0.000002812 -0.000001894 23 6 -0.000000272 0.000000951 0.000000677 24 6 0.000000194 -0.000000285 -0.000001676 25 6 -0.000000425 0.000000179 0.000005252 26 6 0.000000490 -0.000001153 -0.000002019 27 6 -0.000000183 0.000001343 -0.000001173 28 6 0.000000217 -0.000000321 -0.000002076 29 6 -0.000000304 0.000002125 -0.000001002 30 6 -0.000000240 0.000001258 -0.000001360 31 6 -0.000000371 0.000002052 -0.000001308 32 1 0.000000414 -0.000001457 -0.000001881 33 1 0.000000252 -0.000001451 0.000001577 34 1 0.000000508 -0.000002555 0.000001058 35 1 -0.000000287 0.000001986 -0.000002395 36 1 -0.000000146 0.000001475 -0.000002663 37 1 0.000000106 0.000000654 -0.000004007 38 1 -0.000000421 0.000001532 0.000001916 39 1 -0.000000697 0.000002921 0.000000840 40 1 0.000000322 -0.000001588 0.000000118 41 1 -0.000000814 0.000003495 0.000001048 42 1 0.000000481 -0.000003140 0.000003460 43 1 0.000000900 -0.000003727 -0.000002102 44 1 -0.000000591 0.000001031 0.000006254 45 1 0.000000654 -0.000002364 -0.000002478 46 1 -0.000000397 0.000001939 -0.000000795 47 1 0.000000321 -0.000000972 -0.000002281 48 1 -0.000000693 0.000003356 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000069 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -3.41D-11 DEPred=-1.39D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-8.44681339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 -0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90088 -0.00000 0.00000 0.00002 0.00002 -2.90086 D6 -0.82201 0.00000 0.00000 0.00002 0.00002 -0.82199 D7 1.29998 -0.00000 0.00000 0.00002 0.00002 1.30000 D8 3.02900 -0.00000 0.00000 -0.00003 -0.00003 3.02897 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01974 -0.00000 0.00000 -0.00003 -0.00003 -1.01977 D11 1.05773 -0.00000 0.00000 -0.00003 -0.00003 1.05770 D12 3.12699 -0.00000 0.00000 -0.00003 -0.00003 3.12696 D13 1.96675 -0.00000 0.00000 -0.00006 -0.00006 1.96668 D14 -2.23897 -0.00000 0.00000 -0.00006 -0.00006 -2.23904 D15 -0.16971 -0.00000 0.00000 -0.00006 -0.00006 -0.16978 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00000 0.00003 0.00003 -3.01910 D19 0.12973 0.00000 0.00000 0.00003 0.00003 0.12977 D20 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00001 -0.00001 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00001 -0.00001 1.22382 D32 -3.00988 0.00000 0.00000 -0.00001 -0.00001 -3.00988 D33 -2.99580 -0.00000 0.00000 -0.00001 -0.00001 -2.99581 D34 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84227 D35 1.20722 -0.00000 0.00000 -0.00001 -0.00001 1.20721 D36 1.16423 0.00000 0.00000 -0.00001 -0.00001 1.16423 D37 -2.96541 -0.00000 0.00000 -0.00001 -0.00001 -2.96542 D38 -0.91594 0.00000 0.00000 -0.00001 -0.00001 -0.91594 D39 1.29038 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94503 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85360 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04298 -0.00000 0.00000 -0.00001 -0.00001 -3.04299 D49 0.09975 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18183 0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95862 0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93699 -0.00000 0.00000 -0.00001 -0.00001 -0.93700 D53 2.20574 -0.00000 0.00000 -0.00001 -0.00001 2.20573 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25644 D66 0.88159 -0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 -0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13514 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00772 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 0.00000 -0.00002 -0.00002 -2.95749 D90 0.18418 -0.00000 0.00000 -0.00002 -0.00002 0.18416 D91 0.19220 -0.00000 0.00000 -0.00002 -0.00002 0.19219 D92 -2.94933 -0.00000 0.00000 -0.00002 -0.00002 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.550212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549782 2.613156 2 9 0 -3.555806 -0.925776 1.739885 3 9 0 -6.938353 -0.987060 -1.492554 4 8 0 -0.783351 0.307712 -1.220966 5 7 0 -2.204884 2.004744 0.785060 6 7 0 1.569472 -1.036506 0.238548 7 7 0 -1.995499 2.742862 -0.324597 8 7 0 -3.831067 3.466066 0.764882 9 7 0 8.697603 0.778798 -1.731838 10 6 0 -1.506804 -0.179101 -0.116111 11 6 0 -0.867424 -1.537317 0.291548 12 6 0 -1.388670 0.834269 1.047757 13 6 0 -2.976216 -0.397395 -0.489822 14 6 0 -0.783728 -2.490947 -0.902944 15 6 0 0.499033 -1.348836 0.899829 16 6 0 -3.934695 -0.765126 0.452717 17 6 0 -3.419992 -0.236708 -1.803081 18 6 0 2.669533 -0.932285 1.066360 19 6 0 -5.270005 -0.969414 0.152028 20 6 0 -4.751631 -0.432629 -2.158577 21 6 0 -3.307944 2.438362 1.413189 22 6 0 2.416824 -1.173176 2.389460 23 6 0 -5.651478 -0.795723 -1.169777 24 6 0 3.974364 -0.574139 0.479067 25 6 0 -2.994496 3.608082 -0.292233 26 6 0 5.158471 -0.666097 1.222941 27 6 0 4.034979 -0.132621 -0.849037 28 6 0 6.375831 -0.316983 0.660364 29 6 0 5.247862 0.217504 -1.423046 30 6 0 6.421633 0.126968 -0.666853 31 6 0 7.682350 0.488010 -1.256637 32 1 0 -1.519061 -1.968852 1.058448 33 1 0 -0.344498 1.144788 1.133299 34 1 0 -1.720154 0.407368 1.994166 35 1 0 -0.125942 -2.073305 -1.665879 36 1 0 -1.773978 -2.651234 -1.335293 37 1 0 -0.383425 -3.454988 -0.582199 38 1 0 -1.027222 1.242327 -1.341107 39 1 0 -2.694798 0.040887 -2.558925 40 1 0 -5.980315 -1.250626 0.919220 41 1 0 -5.092956 -0.308909 -3.179128 42 1 0 -3.676142 1.985224 2.323167 43 1 0 3.096205 -1.142922 3.228375 44 1 0 -3.115921 4.364875 -1.053831 45 1 0 5.135629 -1.024027 2.246408 46 1 0 3.118267 -0.065540 -1.422781 47 1 0 7.289902 -0.391353 1.238470 48 1 0 5.291613 0.561347 -2.450350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445793 0.000000 3 F 8.741556 4.679107 0.000000 4 O 4.530787 4.239650 6.295573 0.000000 5 N 4.975754 3.365208 6.045175 2.987442 0.000000 6 N 2.561234 5.341792 8.682295 3.077805 4.877873 7 N 5.885712 4.489492 6.301448 2.864042 1.349073 8 N 7.045482 4.507181 5.880611 4.817402 2.186399 9 N 9.345100 12.849297 15.737173 9.506387 11.256195 10 C 3.802524 2.863678 5.661194 1.407507 2.463454 11 C 2.834359 3.114331 6.351534 2.387238 3.818187 12 C 3.569936 2.876330 6.369411 2.406403 1.450939 13 C 4.990436 2.363621 4.129371 2.416692 2.826756 14 C 3.953121 4.137477 6.363075 2.816670 5.008021 15 C 1.744473 4.162498 7.821067 2.981012 4.309389 16 C 5.225812 1.351358 3.585428 3.726012 3.282511 17 C 6.219885 3.611906 3.610862 2.754474 3.633052 18 C 2.534955 6.261671 9.942963 4.323409 5.697825 19 C 6.537327 2.337022 2.342722 4.862739 4.317559 20 C 7.374200 4.107456 2.352177 4.144209 4.592571 21 C 5.820743 3.389040 5.775528 4.225164 1.341385 22 C 1.715217 6.012941 10.130351 5.046715 5.833820 23 C 7.481095 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643086 11.097080 5.128706 6.702788 25 C 7.009259 5.000044 6.173338 4.079724 2.086802 26 C 4.698244 8.733458 12.402020 6.498172 7.845007 27 C 4.972983 8.059257 11.025343 4.852682 6.795181 28 C 6.073532 10.008666 13.503761 7.428562 8.890142 29 C 6.290370 9.424213 12.245801 6.035272 7.975800 30 C 6.755828 10.317457 13.431755 7.228520 8.947116 31 C 8.189495 11.716401 14.696817 8.467695 10.209133 32 H 2.789255 2.387612 6.069617 3.304503 4.041603 33 H 3.266076 3.868809 7.410723 2.536898 2.078901 34 H 3.218264 2.282882 6.428939 3.350314 2.061191 35 H 4.400730 4.967899 6.900646 2.509856 5.192262 36 H 4.818382 3.950802 5.428165 3.122463 5.134170 37 H 3.891537 4.674718 7.063037 3.837432 5.915724 38 H 5.159536 4.537280 6.319381 0.973350 2.547303 39 H 6.419175 4.489492 4.494617 2.348395 3.908834 40 H 6.954877 2.580168 2.608439 5.832431 4.986914 41 H 8.326443 5.190380 2.590350 4.773606 5.422982 42 H 5.678579 2.971299 5.834057 4.872696 2.128557 43 H 2.451320 6.819970 11.090708 6.078810 6.631676 44 H 7.964984 5.999111 6.591409 4.682882 3.127576 45 H 4.423837 8.706736 12.639709 6.987885 8.074164 46 H 4.905135 7.435436 10.098994 3.924624 6.123444 47 H 6.774301 10.870437 14.500228 8.468467 9.802950 48 H 7.116546 9.901839 12.364749 6.203298 8.291486 6 7 8 9 10 6 N 0.000000 7 N 5.225876 0.000000 8 N 7.050958 2.253730 0.000000 9 N 7.614985 10.962678 13.054600 0.000000 10 C 3.213161 2.969875 4.411983 10.375840 0.000000 11 C 2.488390 4.469018 5.834473 10.047299 1.555553 12 C 3.592384 2.427822 3.601621 10.462415 1.547728 13 C 4.647824 3.293981 4.151071 11.798477 1.531824 14 C 2.992650 5.403298 6.895935 10.063495 2.546875 15 C 1.296411 4.946099 6.476979 8.869557 2.534520 16 C 5.515014 4.082974 4.243958 12.912433 2.561571 17 C 5.450016 3.618416 4.524816 12.160281 2.551367 18 C 1.380677 6.099507 7.854565 6.862604 4.405373 19 C 6.840354 4.972982 4.703150 14.202086 3.854631 20 C 6.787284 4.587318 4.959221 13.510424 3.842505 21 C 6.102760 2.198893 1.322927 12.521122 3.526185 22 C 2.315838 6.493848 7.949715 7.761667 4.760350 23 C 7.360943 5.157721 5.021917 14.446146 4.320736 24 C 2.460718 6.876601 8.793731 5.387720 5.527521 25 C 6.533280 1.321987 1.355548 12.115382 4.072715 26 C 3.739939 8.074353 9.904362 4.831552 6.815872 27 C 2.842283 6.701500 8.799430 4.832192 5.590232 28 C 4.878189 8.967272 10.885915 3.509129 7.921986 29 C 4.226581 7.749214 9.887727 3.508720 6.891363 30 C 5.071182 8.820893 10.877375 2.595981 7.953433 31 C 6.475106 9.980672 12.062923 1.158064 9.283662 32 H 3.328745 4.933563 5.913534 10.941457 2.140781 33 H 3.036759 2.721232 4.204786 9.492236 2.159783 34 H 3.998576 3.302576 3.914426 11.070262 2.200621 35 H 2.752494 5.337579 7.093743 9.273283 2.810083 36 H 4.032739 5.492435 6.787025 11.026168 2.769337 37 H 3.215042 6.409250 7.848685 10.085221 3.494375 38 H 3.798843 2.054862 4.152319 9.743703 1.936768 39 H 5.212546 3.575179 4.906185 11.446195 2.725264 40 H 7.583433 5.777004 5.185583 15.052838 4.715122 41 H 7.523155 5.201528 5.603394 13.908891 4.717988 42 H 6.402575 3.226333 2.155260 13.077006 3.916684 43 H 3.358764 7.324505 8.677480 7.724790 5.770808 44 H 7.266228 2.101917 2.151048 12.364424 4.910835 45 H 4.092570 8.464781 10.136937 5.635981 7.100515 46 H 2.470133 5.936643 8.096379 5.651319 4.807448 47 H 5.842892 9.923969 11.780489 3.489069 8.902920 48 H 4.861856 7.898091 10.099426 3.487737 7.226023 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059515 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839905 4.494282 17 C 3.548895 3.660674 1.395495 3.583535 4.888896 18 C 3.671031 4.426068 5.880671 4.269965 2.216375 19 C 4.441249 4.372684 2.449622 4.853319 5.829662 20 C 4.723401 4.816130 2.436818 4.643010 6.145141 21 C 4.797941 2.527898 3.431182 6.002851 5.394394 22 C 3.914093 4.506861 6.162547 4.777026 2.434703 23 C 5.056936 5.074038 2.788912 5.161392 6.512909 24 C 4.940221 5.573971 7.020010 5.312583 3.585404 25 C 5.598247 3.473944 4.010389 6.516028 6.180356 26 C 6.159378 6.719141 8.317385 6.569566 4.720265 27 C 5.225674 5.826549 7.025382 5.365123 4.128029 28 C 7.354590 7.858940 9.422854 7.643908 5.971501 29 C 6.589079 7.108363 8.299666 6.632216 5.513669 30 C 7.537820 8.027515 9.414130 7.669839 6.301561 31 C 8.921741 9.365550 10.722731 8.981857 7.721683 32 H 1.094982 2.806172 2.643845 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190200 2.642766 34 H 2.721738 1.089870 2.897505 4.203614 3.034240 35 H 2.160695 4.172803 3.509394 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227618 2.450270 2.685507 3.766777 3.750383 39 H 3.735669 3.917088 2.133652 3.578358 4.908652 40 H 5.159246 5.044454 3.426079 5.644749 6.480121 41 H 5.604436 5.735429 3.423563 5.339639 6.999262 42 H 4.942132 2.860751 3.752290 6.229764 5.529370 43 H 4.948823 5.364558 7.159266 5.825706 3.494256 44 H 6.457682 4.457044 4.797586 7.243216 7.037839 45 H 6.334161 6.888869 8.583802 6.863604 4.839091 46 H 4.581571 5.217825 6.174403 4.623678 3.728505 47 H 8.291675 8.766763 10.410581 8.612633 6.866393 48 H 7.060888 7.545689 8.551014 6.972857 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634782 6.767557 0.000000 19 C 1.383907 2.789598 7.992099 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402596 4.184848 6.871083 4.129546 4.804616 22 C 6.652765 7.247261 1.368387 8.008431 8.521725 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911409 7.745873 1.475047 9.258593 9.117027 25 C 4.534741 4.152845 7.385252 5.131158 4.785196 26 C 9.126266 9.106658 2.508024 10.487706 10.473743 27 C 8.100021 7.516490 2.484482 9.396014 8.888724 28 C 10.322350 10.101146 3.778898 11.675169 11.479556 29 C 9.423556 8.688062 3.763899 10.701176 10.047564 30 C 10.454798 9.913669 4.266649 11.771449 11.286284 31 C 11.808809 11.139381 5.704549 13.109993 12.500598 32 H 2.766072 3.847363 4.314957 3.986233 4.812353 33 H 4.123164 4.470965 3.661024 5.449162 5.722545 34 H 2.941939 4.209913 4.682397 4.229710 5.209676 35 H 4.550427 3.773947 4.072068 5.566394 4.932704 36 H 3.379805 2.959412 5.335496 4.154858 3.803475 37 H 4.573612 4.590056 4.289794 5.531350 5.540835 38 H 3.962457 2.850669 4.918417 5.012230 4.164728 39 H 3.355144 1.083636 6.547198 3.873198 2.148269 40 H 2.153577 3.872235 8.656955 1.082684 3.413447 41 H 3.839270 2.167378 8.869555 3.400619 1.083205 42 H 3.336144 4.693455 7.096409 3.998016 5.204682 43 H 7.568392 8.282366 2.213758 8.915575 9.545276 44 H 5.408973 4.672088 8.125675 5.877824 5.187682 45 H 9.249603 9.498257 2.735427 10.614454 10.840275 46 H 7.331520 6.551546 2.673655 8.582547 7.912740 47 H 11.258273 11.134486 4.655109 12.620055 12.511601 48 H 9.762791 8.771996 4.633949 10.984688 10.096528 21 22 23 24 25 21 C 0.000000 22 C 6.838807 0.000000 23 C 4.756382 8.826559 0.000000 24 C 7.935979 2.536607 9.768552 0.000000 25 C 2.091640 7.702876 5.217579 8.164000 0.000000 26 C 9.019648 3.022337 11.072348 1.401398 9.329268 27 C 8.102231 3.766835 9.714423 1.400883 7.982256 28 C 10.096246 4.404154 12.175170 2.421992 10.203755 29 C 9.283225 4.948128 10.949264 2.422093 8.983943 30 C 10.214391 5.202876 12.118757 2.791739 10.045993 31 C 11.476864 6.616594 13.395763 4.229656 11.165123 32 H 4.769641 4.230353 4.839224 5.697247 5.924816 33 H 3.245564 3.817826 6.101949 4.694177 3.888760 34 H 2.642641 4.446230 5.187800 5.973810 4.134748 35 H 6.321467 4.870489 5.692968 4.864236 6.511042 36 H 5.984245 5.798385 4.301781 6.375708 6.461941 37 H 6.875025 4.677481 5.930372 5.330657 7.535830 38 H 3.770721 5.622565 5.056356 5.623917 3.250708 39 H 4.679906 7.217281 3.372181 7.354275 4.237050 40 H 4.581943 8.525230 2.163095 9.987342 5.830075 41 H 5.641201 9.388979 2.141594 9.781054 5.299105 42 H 1.081186 6.863245 4.882241 8.275342 3.152559 43 H 7.558678 1.079931 9.797256 2.941661 8.489014 44 H 3.136003 8.552049 5.751022 8.775864 1.080514 45 H 9.163860 2.726648 11.317425 2.162044 9.695364 46 H 7.457107 4.031384 8.803726 2.146765 7.220769 47 H 10.970513 5.067831 13.169756 3.406303 11.140350 48 H 9.612622 5.890394 11.101024 3.406752 9.088436 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075671 7.531880 8.391885 33 H 5.793963 4.974057 6.893712 6.218460 7.075099 34 H 7.004470 6.441812 8.237031 7.763159 8.570200 35 H 6.184702 4.663340 7.125245 5.846754 6.979253 36 H 7.651417 6.350105 8.709234 7.585750 8.679473 37 H 6.461352 5.534584 7.555037 6.775369 7.690669 38 H 6.962702 5.268633 7.825760 6.358747 7.562016 39 H 8.745066 6.945770 9.631625 8.025413 9.311103 40 H 11.158247 10.231460 12.394073 11.563459 12.578621 41 H 11.162327 9.422292 12.094413 10.502069 11.793526 42 H 9.289262 8.602880 10.445441 9.838537 10.693849 43 H 2.915831 4.304334 4.246505 5.302463 5.276731 44 H 9.947861 8.450135 10.721549 9.342905 10.443876 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400799 3.328657 0.000000 34 H 9.948934 2.561724 1.782501 0.000000 35 H 8.227832 3.061641 4.270748 4.700126 0.000000 36 H 9.964094 2.502124 4.748384 4.521420 1.777446 37 H 9.003267 2.487970 4.909419 4.831387 1.774742 38 H 8.742584 4.038741 2.568718 3.507328 3.451260 39 H 10.468097 4.301952 4.513871 4.670640 3.444758 40 H 13.943658 4.520843 6.127502 4.696108 6.452382 41 H 12.943704 5.786638 6.577090 6.217059 5.483999 42 H 12.002999 4.678379 3.636203 2.534514 6.707315 43 H 6.618761 5.166374 4.632644 5.208069 5.933090 44 H 11.474923 6.864967 4.778419 5.186551 7.124938 45 H 4.587305 6.825602 5.997880 7.008158 6.640113 46 H 4.600529 5.593201 4.470926 5.942178 3.822971 47 H 2.674482 8.950907 7.788123 9.076901 8.139960 48 H 2.673191 8.068386 6.704378 8.303150 6.075087 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964529 4.801581 0.000000 39 H 3.097208 4.633685 2.389005 0.000000 40 H 4.973711 6.199891 5.988073 4.955817 0.000000 41 H 4.461146 6.230693 4.723859 2.501634 4.297755 42 H 6.204781 6.991355 4.582093 5.345868 4.213194 43 H 6.842569 5.654551 6.600926 8.272240 9.366270 44 H 7.148833 8.296941 3.767691 4.597773 6.605416 45 H 7.951041 6.661123 7.482470 9.248830 11.197187 46 H 5.534215 4.945381 4.347673 5.924008 9.469614 47 H 9.689440 8.460535 8.859892 10.691177 13.301840 48 H 7.841340 7.199097 6.451499 8.004088 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127451 0.000000 43 H 10.431396 7.514611 0.000000 44 H 5.501801 4.169017 9.341500 0.000000 45 H 11.600508 9.311756 2.266638 10.393264 0.000000 46 H 8.400486 8.025070 4.774357 7.657010 4.295509 47 H 13.147515 11.272924 4.702306 11.668655 2.461120 48 H 10.446422 10.258388 6.322362 9.332938 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5912463584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000002 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2308 2046. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000510 -0.000003116 -0.000002059 2 9 0.000000509 -0.000002405 0.000000026 3 9 -0.000000219 0.000001266 0.000000749 4 8 -0.000000291 0.000001386 0.000000667 5 7 -0.000000101 -0.000001095 0.000002988 6 7 0.000000401 -0.000000186 -0.000001357 7 7 -0.000000398 0.000000178 0.000003305 8 7 0.000000265 -0.000001220 0.000005424 9 7 -0.000000330 0.000002784 -0.000001308 10 6 0.000000346 -0.000000104 0.000000276 11 6 0.000000179 -0.000000407 -0.000001508 12 6 0.000000409 -0.000001525 0.000001554 13 6 -0.000000018 0.000000446 0.000000305 14 6 -0.000000082 0.000000925 -0.000002793 15 6 0.000000147 -0.000001082 -0.000001587 16 6 0.000000064 -0.000001000 0.000000481 17 6 -0.000000734 0.000001963 0.000000386 18 6 0.000000534 -0.000001020 -0.000001882 19 6 -0.000000106 -0.000000577 0.000000121 20 6 -0.000000545 0.000002205 0.000000949 21 6 -0.000000013 -0.000001781 0.000004262 22 6 0.000000858 -0.000002730 -0.000002145 23 6 -0.000000166 0.000001051 0.000000499 24 6 0.000000068 -0.000000345 -0.000001587 25 6 -0.000000324 0.000000023 0.000005579 26 6 0.000000174 -0.000001122 -0.000002150 27 6 -0.000000228 0.000001292 -0.000000993 28 6 0.000000193 -0.000000328 -0.000001972 29 6 -0.000000329 0.000002082 -0.000000866 30 6 0.000000065 0.000001375 -0.000001636 31 6 -0.000000837 0.000001968 -0.000001091 32 1 0.000000407 -0.000001392 -0.000001913 33 1 0.000000185 -0.000001375 0.000001622 34 1 0.000000418 -0.000002661 0.000001097 35 1 -0.000000269 0.000002035 -0.000002396 36 1 -0.000000170 0.000001467 -0.000002676 37 1 0.000000103 0.000000683 -0.000004016 38 1 -0.000000517 0.000001586 0.000001901 39 1 -0.000000610 0.000002865 0.000000906 40 1 0.000000378 -0.000001589 0.000000189 41 1 -0.000000782 0.000003447 0.000001120 42 1 0.000000450 -0.000003131 0.000003523 43 1 0.000000993 -0.000003724 -0.000002090 44 1 -0.000000588 0.000000971 0.000006253 45 1 0.000000673 -0.000002421 -0.000002494 46 1 -0.000000340 0.000001973 -0.000000784 47 1 0.000000374 -0.000001026 -0.000002278 48 1 -0.000000703 0.000003390 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000119 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 3.91D-11 DEPred=-3.55D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.54154160D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37880 0.62120 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 -0.00000 0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 -0.00000 0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 -0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 -0.00000 0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91858 0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 -0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 -0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 -0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00001 0.00000 -0.00001 -2.90087 D6 -0.82199 -0.00000 -0.00001 0.00000 -0.00001 -0.82200 D7 1.30000 0.00000 -0.00001 0.00000 -0.00001 1.29999 D8 3.02897 0.00000 0.00002 0.00000 0.00002 3.02899 D9 0.01396 0.00000 -0.00000 0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00002 -0.00000 0.00002 -1.01975 D11 1.05770 0.00000 0.00002 -0.00000 0.00002 1.05771 D12 3.12696 0.00000 0.00002 -0.00000 0.00002 3.12697 D13 1.96668 0.00000 0.00004 -0.00000 0.00004 1.96672 D14 -2.23904 0.00000 0.00004 -0.00000 0.00004 -2.23900 D15 -0.16978 0.00000 0.00004 0.00000 0.00004 -0.16974 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01910 -0.00000 -0.00002 -0.00000 -0.00002 -3.01911 D19 0.12977 -0.00000 -0.00002 -0.00000 -0.00002 0.12975 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 -0.00000 0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00000 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00000 0.00001 1.22383 D32 -3.00988 0.00000 0.00000 0.00000 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00000 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00000 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00001 1.20722 D36 1.16423 -0.00000 0.00000 0.00000 0.00001 1.16423 D37 -2.96542 0.00000 0.00000 0.00000 0.00001 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00000 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 -0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 -0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00001 0.00000 0.00001 -3.04298 D49 0.09974 0.00000 0.00001 -0.00000 0.00001 0.09975 D50 1.18182 -0.00000 0.00001 -0.00000 0.00000 1.18183 D51 -1.95864 0.00000 0.00001 -0.00000 0.00001 -1.95863 D52 -0.93700 0.00000 0.00001 0.00000 0.00001 -0.93700 D53 2.20573 0.00000 0.00001 -0.00000 0.00001 2.20573 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 -0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 -0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 -0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 -0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 -0.00000 0.00000 -0.00000 1.86189 D64 -1.28325 0.00000 -0.00000 0.00000 0.00000 -1.28325 D65 -2.25644 0.00000 -0.00000 0.00000 0.00000 -2.25644 D66 0.88159 0.00000 -0.00000 0.00000 0.00000 0.88160 D67 -0.17300 0.00000 -0.00000 0.00000 0.00000 -0.17300 D68 2.96504 0.00000 -0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 -0.00000 0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00001 -0.00000 0.00001 -2.95749 D90 0.18416 0.00000 0.00001 -0.00000 0.00001 0.18417 D91 0.19219 0.00000 0.00001 -0.00000 0.00001 0.19220 D92 -2.94934 0.00000 0.00001 -0.00000 0.00001 -2.94933 D93 3.14106 -0.00000 -0.00000 0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 -0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D111 3.12445 0.00000 -0.00000 0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 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=-6.154518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758476 -1.549784 2.613151 2 9 0 -3.555804 -0.925761 1.739887 3 9 0 -6.938358 -0.987070 -1.492545 4 8 0 -0.783356 0.307705 -1.220980 5 7 0 -2.204879 2.004743 0.785052 6 7 0 1.569471 -1.036508 0.238544 7 7 0 -1.995515 2.742849 -0.324617 8 7 0 -3.831037 3.466092 0.764911 9 7 0 8.697603 0.778807 -1.731822 10 6 0 -1.506805 -0.179105 -0.116121 11 6 0 -0.867426 -1.537321 0.291540 12 6 0 -1.388664 0.834268 1.047744 13 6 0 -2.976219 -0.397398 -0.489827 14 6 0 -0.783728 -2.490951 -0.902952 15 6 0 0.499030 -1.348839 0.899823 16 6 0 -3.934697 -0.765120 0.452718 17 6 0 -3.419997 -0.236724 -1.803086 18 6 0 2.669529 -0.932285 1.066358 19 6 0 -5.270007 -0.969410 0.152033 20 6 0 -4.751637 -0.432647 -2.158578 21 6 0 -3.307912 2.438385 1.413211 22 6 0 2.416818 -1.173177 2.389458 23 6 0 -5.651482 -0.795731 -1.169772 24 6 0 3.974361 -0.574138 0.479069 25 6 0 -2.994496 3.608086 -0.292230 26 6 0 5.158467 -0.666104 1.222943 27 6 0 4.034977 -0.132609 -0.849032 28 6 0 6.375828 -0.316988 0.660369 29 6 0 5.247862 0.217518 -1.423037 30 6 0 6.421632 0.126973 -0.666844 31 6 0 7.682349 0.488017 -1.256624 32 1 0 -1.519064 -1.968854 1.058438 33 1 0 -0.344491 1.144786 1.133280 34 1 0 -1.720143 0.407368 1.994156 35 1 0 -0.125940 -2.073310 -1.665886 36 1 0 -1.773978 -2.651237 -1.335304 37 1 0 -0.383427 -3.454993 -0.582206 38 1 0 -1.027233 1.242318 -1.341126 39 1 0 -2.694804 0.040863 -2.558934 40 1 0 -5.980316 -1.250614 0.919230 41 1 0 -5.092964 -0.308937 -3.179129 42 1 0 -3.676092 1.985259 2.323203 43 1 0 3.096196 -1.142921 3.228374 44 1 0 -3.115932 4.364874 -1.053831 45 1 0 5.135624 -1.024044 2.246407 46 1 0 3.118266 -0.065521 -1.422775 47 1 0 7.289899 -0.391366 1.238475 48 1 0 5.291614 0.561370 -2.450337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445785 0.000000 3 F 8.741546 4.679107 0.000000 4 O 4.530791 4.239651 6.295574 0.000000 5 N 4.975749 3.365198 6.045181 2.987445 0.000000 6 N 2.561234 5.341791 8.682296 3.077810 4.877867 7 N 5.885715 4.489474 6.301433 2.864039 1.349073 8 N 7.045469 4.507184 5.880664 4.817420 2.186399 9 N 9.345099 12.849292 15.737181 9.506392 11.256185 10 C 3.802523 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114336 6.351531 2.387238 3.818186 12 C 3.569932 2.876327 6.369414 2.406403 1.450939 13 C 4.990431 2.363622 4.129371 2.416693 2.826758 14 C 3.953121 4.137490 6.363077 2.816668 5.008022 15 C 1.744472 4.162497 7.821064 2.981016 4.309385 16 C 5.225805 1.351358 3.585428 3.726013 3.282507 17 C 6.219880 3.611907 3.610861 2.754474 3.633062 18 C 2.534955 6.261666 9.942962 4.323414 5.697817 19 C 6.537319 2.337023 2.342722 4.862739 4.317558 20 C 7.374193 4.107457 2.352176 4.144209 4.592581 21 C 5.820726 3.389047 5.775577 4.225179 1.341384 22 C 1.715217 6.012934 10.130345 5.046720 5.833813 23 C 7.481087 3.588160 1.340464 4.991878 4.852119 24 C 3.980968 7.643081 11.097081 5.128711 6.702779 25 C 7.009255 5.000033 6.173352 4.079734 2.086802 26 C 4.698244 8.733452 12.402019 6.498179 7.845001 27 C 4.972982 8.059253 11.025349 4.852686 6.795168 28 C 6.073532 10.008660 13.503763 7.428569 8.890136 29 C 6.290370 9.424208 12.245808 6.035275 7.975786 30 C 6.755828 10.317453 13.431761 7.228525 8.947106 31 C 8.189494 11.716396 14.696824 8.467700 10.209122 32 H 2.789254 2.387619 6.069610 3.304503 4.041603 33 H 3.266077 3.868807 7.410725 2.536897 2.078902 34 H 3.218253 2.282879 6.428943 3.350314 2.061191 35 H 4.400730 4.967909 6.900653 2.509854 5.192263 36 H 4.818382 3.950819 5.428167 3.122458 5.134173 37 H 3.891538 4.674731 7.063036 3.837430 5.915724 38 H 5.159544 4.537276 6.319375 0.973350 2.547307 39 H 6.419171 4.489492 4.494617 2.348395 3.908847 40 H 6.954867 2.580167 2.608440 5.832431 4.986910 41 H 8.326437 5.190380 2.590350 4.773606 5.422995 42 H 5.678555 2.971324 5.834129 4.872714 2.128557 43 H 2.451321 6.819961 11.090701 6.078815 6.631667 44 H 7.964984 5.999097 6.591413 4.682891 3.127575 45 H 4.423836 8.706730 12.639706 6.987893 8.074162 46 H 4.905134 7.435432 10.099001 3.924624 6.123427 47 H 6.774301 10.870431 14.500229 8.468475 9.802945 48 H 7.116546 9.901835 12.364759 6.203300 8.291470 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050954 2.253730 0.000000 9 N 7.614985 10.962685 13.054578 0.000000 10 C 3.213160 2.969869 4.411999 10.375839 0.000000 11 C 2.488391 4.469014 5.834485 10.047300 1.555552 12 C 3.592376 2.427823 3.601622 10.462402 1.547728 13 C 4.647825 3.293968 4.151101 11.798480 1.531824 14 C 2.992652 5.403291 6.895957 10.063498 2.546876 15 C 1.296412 4.946101 6.476978 8.869557 2.534520 16 C 5.515014 4.082955 4.243980 12.912433 2.561572 17 C 5.450018 3.618408 4.524866 12.160289 2.551367 18 C 1.380677 6.099513 7.854550 6.862604 4.405372 19 C 6.840354 4.972963 4.703183 14.202088 3.854631 20 C 6.787286 4.587308 4.959280 13.510434 3.842506 21 C 6.102752 2.198893 1.322927 12.521096 3.526201 22 C 2.315838 6.493854 7.949696 7.761666 4.760349 23 C 7.360943 5.157706 5.021967 14.446152 4.320736 24 C 2.460718 6.876607 8.793714 5.387720 5.527520 25 C 6.533282 1.321987 1.355548 12.115380 4.072721 26 C 3.739938 8.074365 9.904345 4.831552 6.815872 27 C 2.842284 6.701500 8.799412 4.832192 5.590230 28 C 4.878188 8.967284 10.885896 3.509129 7.921986 29 C 4.226582 7.749214 9.887708 3.508719 6.891361 30 C 5.071182 8.820900 10.877356 2.595980 7.953432 31 C 6.475106 9.980679 12.062902 1.158064 9.283661 32 H 3.328745 4.933557 5.913545 10.941457 2.140781 33 H 3.036749 2.721240 4.204779 9.492219 2.159783 34 H 3.998563 3.302576 3.914424 11.070245 2.200621 35 H 2.752495 5.337574 7.093765 9.273286 2.810084 36 H 4.032741 5.492425 6.787055 11.026171 2.769337 37 H 3.215044 6.409245 7.848704 10.085226 3.494375 38 H 3.798852 2.054861 4.152335 9.743713 1.936767 39 H 5.212547 3.575179 4.906237 11.446205 2.725264 40 H 7.583432 5.776984 5.185608 15.052838 4.715123 41 H 7.523156 5.201522 5.603460 13.908905 4.717988 42 H 6.402562 3.226334 2.155260 13.076968 3.916705 43 H 3.358764 7.324512 8.677455 7.724788 5.770807 44 H 7.266234 2.101917 2.151048 12.364431 4.910839 45 H 4.092568 8.464797 10.136921 5.635981 7.100515 46 H 2.470135 5.936636 8.096362 5.651319 4.807445 47 H 5.842891 9.923984 11.780470 3.489069 8.902920 48 H 4.861857 7.898087 10.099406 3.487736 7.226020 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059518 0.000000 15 C 1.507560 2.889848 3.861828 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839913 4.494281 17 C 3.548891 3.660678 1.395495 3.583531 4.888894 18 C 3.671031 4.426058 5.880670 4.269966 2.216375 19 C 4.441250 4.372685 2.449622 4.853326 5.829660 20 C 4.723396 4.816135 2.436818 4.643007 6.145138 21 C 4.797953 2.527898 3.431215 6.002871 5.394389 22 C 3.914093 4.506853 6.162544 4.777027 2.434704 23 C 5.056934 5.074040 2.788912 5.161394 6.512906 24 C 4.940221 5.573960 7.020010 5.312585 3.585404 25 C 5.598252 3.473945 4.010397 6.516036 6.180358 26 C 6.159377 6.719133 8.317385 6.569565 4.720264 27 C 5.225675 5.826534 7.025383 5.365129 4.128030 28 C 7.354589 7.858931 9.422855 7.643909 5.971500 29 C 6.589080 7.108348 8.299669 6.632222 5.513670 30 C 7.537821 8.027503 9.414132 7.669843 6.301562 31 C 8.921741 9.365537 10.722733 8.981860 7.721683 32 H 1.094982 2.806173 2.643841 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190197 2.642762 34 H 2.721735 1.089870 2.897506 4.203613 3.034230 35 H 2.160695 4.172801 3.509399 1.090494 2.738303 36 H 2.170084 4.239826 2.690726 1.092343 3.443631 37 H 2.162210 4.697339 4.009986 1.092015 2.722320 38 H 3.227619 2.450272 2.685502 3.766774 3.750389 39 H 3.735662 3.917092 2.133652 3.578347 4.908650 40 H 5.159247 5.044453 3.426079 5.644759 6.480119 41 H 5.604430 5.735434 3.423563 5.339632 6.999260 42 H 4.942148 2.860752 3.752334 6.229791 5.529363 43 H 4.948823 5.364550 7.159263 5.825707 3.494256 44 H 6.457686 4.457045 4.797589 7.243223 7.037842 45 H 6.334159 6.888864 8.583801 6.863600 4.839089 46 H 4.581573 5.217807 6.174405 4.623688 3.728507 47 H 8.291674 8.766757 10.410583 8.612632 6.866392 48 H 7.060890 7.545672 8.551017 6.972865 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373346 0.000000 18 C 6.634779 6.767559 0.000000 19 C 1.383907 2.789598 7.992096 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402624 4.184894 6.871065 4.129582 4.804668 22 C 6.652759 7.247260 1.368387 8.008425 8.521723 23 C 2.362364 2.386022 8.617317 1.386672 1.385383 24 C 7.911407 7.745877 1.475047 9.258592 9.117030 25 C 4.534739 4.152867 7.385250 5.131159 4.785219 26 C 9.126263 9.106661 2.508024 10.487703 10.473746 27 C 8.100020 7.516496 2.484482 9.396015 8.888731 28 C 10.322348 10.101151 3.778898 11.675168 11.479561 29 C 9.423556 8.688070 3.763899 10.701178 10.047573 30 C 10.454797 9.913676 4.266649 11.771450 11.286292 31 C 11.808809 11.139388 5.704548 13.109994 12.500607 32 H 2.766072 3.847355 4.314957 3.986230 4.812344 33 H 4.123164 4.470968 3.661013 5.449163 5.722548 34 H 2.941939 4.209917 4.682382 4.229712 5.209681 35 H 4.550436 3.773948 4.072069 5.566404 4.932707 36 H 3.379817 2.959404 5.335497 4.154869 3.803469 37 H 4.573620 4.590050 4.289797 5.531355 5.540829 38 H 3.962452 2.850665 4.918428 5.012224 4.164723 39 H 3.355144 1.083636 6.547200 3.873198 2.148269 40 H 2.153577 3.872235 8.656951 1.082684 3.413447 41 H 3.839271 2.167378 8.869556 3.400619 1.083205 42 H 3.336192 4.693512 7.096381 3.998076 5.204750 43 H 7.568385 8.282365 2.213758 8.915567 9.545273 44 H 5.408966 4.672103 8.125679 5.877818 5.187698 45 H 9.249599 9.498259 2.735426 10.614449 10.840275 46 H 7.331521 6.551552 2.673655 8.582550 7.912747 47 H 11.258271 11.134491 4.655109 12.620053 12.511605 48 H 9.762792 8.772004 4.633949 10.984692 10.096539 21 22 23 24 25 21 C 0.000000 22 C 6.838784 0.000000 23 C 4.756430 8.826554 0.000000 24 C 7.935957 2.536607 9.768553 0.000000 25 C 2.091641 7.702873 5.217591 8.163998 0.000000 26 C 9.019625 3.022337 11.072348 1.401398 9.329270 27 C 8.102208 3.766834 9.714428 1.400883 7.982251 28 C 10.096221 4.404154 12.175172 2.421992 10.203756 29 C 9.283201 4.948127 10.949270 2.422092 8.983938 30 C 10.214366 5.202875 12.118762 2.791739 10.045992 31 C 11.476838 6.616593 13.395768 4.229655 11.165121 32 H 4.769653 4.230353 4.839217 5.697246 5.924818 33 H 3.245555 3.817821 6.101951 4.694163 3.888760 34 H 2.642638 4.446215 5.187804 5.973794 4.134747 35 H 6.321485 4.870490 5.692974 4.864238 6.511053 36 H 5.984274 5.798386 4.301784 6.375710 6.461950 37 H 6.875042 4.677483 5.930372 5.330660 7.535838 38 H 3.770735 5.622576 5.056350 5.623927 3.250718 39 H 4.679951 7.217281 3.372181 7.354281 4.237079 40 H 4.581972 8.525222 2.163095 9.987339 5.830070 41 H 5.641256 9.388977 2.141594 9.781059 5.299135 42 H 1.081186 6.863210 4.882310 8.275310 3.152559 43 H 7.558649 1.079931 9.797250 2.941660 8.489008 44 H 3.136003 8.552050 5.751026 8.775869 1.080514 45 H 9.163838 2.726648 11.317423 2.162043 9.695368 46 H 7.457086 4.031383 8.803732 2.146765 7.220761 47 H 10.970489 5.067831 13.169758 3.406303 11.140353 48 H 9.612598 5.890393 11.101033 3.406751 9.088429 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152854 8.075670 7.531881 8.391885 33 H 5.793955 4.974037 6.893702 6.218440 7.075083 34 H 7.004455 6.441793 8.237016 7.763140 8.570183 35 H 6.184701 4.663347 7.125245 5.846761 6.979257 36 H 7.651417 6.350111 8.709235 7.585755 8.679476 37 H 6.461351 5.534594 7.555038 6.775378 7.690674 38 H 6.962716 5.268639 7.825774 6.358753 7.562026 39 H 8.745071 6.945777 9.631632 8.025423 9.311113 40 H 11.158243 10.231460 12.394069 11.563459 12.578620 41 H 11.162332 9.422301 12.094421 10.502080 11.793537 42 H 9.289227 8.602850 10.445403 9.838504 10.693812 43 H 2.915831 4.304332 4.246504 5.302460 5.276729 44 H 9.947870 8.450136 10.721559 9.342907 10.443882 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400783 3.328659 0.000000 34 H 9.948916 2.561724 1.782501 0.000000 35 H 8.227835 3.061641 4.270741 4.700122 0.000000 36 H 9.964097 2.502124 4.748382 4.521423 1.777446 37 H 9.003273 2.487970 4.909416 4.831385 1.774742 38 H 8.742593 4.038741 2.568722 3.507330 3.451258 39 H 10.468107 4.301942 4.513874 4.670644 3.444753 40 H 13.943658 4.520842 6.127501 4.696109 6.452392 41 H 12.943716 5.786627 6.577095 6.217064 5.483999 42 H 12.002961 4.678398 3.636189 2.534511 6.707338 43 H 6.618759 5.166374 4.632640 5.208053 5.933091 44 H 11.474930 6.864968 4.778421 5.186550 7.124947 45 H 4.587305 6.825599 5.997877 7.008146 6.640109 46 H 4.600529 5.593204 4.470900 5.942158 3.822982 47 H 2.674482 8.950906 7.788115 9.076888 8.139958 48 H 2.673190 8.068388 6.704355 8.303130 6.075096 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964521 4.801580 0.000000 39 H 3.097192 4.633673 2.389004 0.000000 40 H 4.973725 6.199900 5.988066 4.955817 0.000000 41 H 4.461135 6.230683 4.723856 2.501634 4.297755 42 H 6.204821 6.991379 4.582108 5.345920 4.213249 43 H 6.842570 5.654554 6.600937 8.272241 9.366259 44 H 7.148838 8.296947 3.767700 4.597799 6.605405 45 H 7.951038 6.661117 7.482486 9.248834 11.197180 46 H 5.534224 4.945395 4.347675 5.924015 9.469616 47 H 9.689439 8.460533 8.859907 10.691185 13.301835 48 H 7.841348 7.199109 6.451502 8.004099 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127522 0.000000 43 H 10.431394 7.514568 0.000000 44 H 5.501824 4.169017 9.341500 0.000000 45 H 11.600510 9.311720 2.266640 10.393276 0.000000 46 H 8.400496 8.025045 4.774355 7.657006 4.295509 47 H 13.147521 11.272885 4.702305 11.668668 2.461120 48 H 10.446436 10.258357 6.322359 9.332937 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907188476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 242. 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 5.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3685 242. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000878 -0.000003166 -0.000001976 2 9 0.000000506 -0.000002412 -0.000000158 3 9 -0.000000366 0.000001280 0.000000696 4 8 -0.000000344 0.000001414 0.000000676 5 7 0.000000136 -0.000001202 0.000003186 6 7 0.000000067 -0.000000201 -0.000001637 7 7 -0.000000190 0.000000262 0.000004205 8 7 -0.000000148 -0.000001248 0.000005211 9 7 -0.000000529 0.000002738 -0.000001218 10 6 -0.000000103 -0.000000012 0.000000326 11 6 0.000000169 -0.000000458 -0.000001571 12 6 0.000000179 -0.000001329 0.000001500 13 6 -0.000000170 0.000000296 0.000000413 14 6 -0.000000054 0.000001021 -0.000002728 15 6 0.000000387 -0.000001048 -0.000001685 16 6 0.000000228 -0.000000865 0.000000131 17 6 -0.000000366 0.000001931 0.000000828 18 6 0.000000255 -0.000001161 -0.000001654 19 6 0.000000192 -0.000000602 0.000000347 20 6 -0.000000546 0.000002273 0.000000773 21 6 0.000000271 -0.000002032 0.000003811 22 6 0.000000688 -0.000002761 -0.000001890 23 6 -0.000000257 0.000000967 0.000000672 24 6 0.000000181 -0.000000306 -0.000001653 25 6 -0.000000480 0.000000161 0.000005304 26 6 0.000000491 -0.000001127 -0.000002007 27 6 -0.000000218 0.000001350 -0.000001213 28 6 0.000000202 -0.000000329 -0.000002022 29 6 -0.000000330 0.000002114 -0.000000981 30 6 -0.000000165 0.000001267 -0.000001400 31 6 -0.000000405 0.000002083 -0.000001292 32 1 0.000000438 -0.000001423 -0.000001910 33 1 0.000000195 -0.000001438 0.000001590 34 1 0.000000509 -0.000002573 0.000001030 35 1 -0.000000284 0.000001998 -0.000002391 36 1 -0.000000150 0.000001477 -0.000002666 37 1 0.000000106 0.000000652 -0.000004013 38 1 -0.000000429 0.000001548 0.000001870 39 1 -0.000000684 0.000002907 0.000000845 40 1 0.000000325 -0.000001599 0.000000135 41 1 -0.000000825 0.000003487 0.000001037 42 1 0.000000432 -0.000003167 0.000003489 43 1 0.000000919 -0.000003738 -0.000002120 44 1 -0.000000596 0.000001041 0.000006244 45 1 0.000000646 -0.000002381 -0.000002480 46 1 -0.000000384 0.000001941 -0.000000785 47 1 0.000000323 -0.000000987 -0.000002280 48 1 -0.000000699 0.000003356 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000054 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 3.27D-11 DEPred=-6.15D-11 R=-5.32D-01 Trust test=-5.32D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-5.52043559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69374 0.30626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 -0.00000 0.00000 3.29658 R2 3.24129 -0.00000 -0.00000 0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 0.00000 2.55370 R4 2.53311 0.00000 -0.00000 0.00000 -0.00000 2.53311 R5 2.65980 0.00000 -0.00000 0.00000 -0.00000 2.65980 R6 1.83937 0.00000 -0.00000 0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 -0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 0.00000 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 -0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 -0.00000 0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 -0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 -0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 -0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 -0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 -0.00000 0.00000 2.63074 R31 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R32 2.58588 0.00000 0.00000 -0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 0.00000 2.62043 R35 2.04598 0.00000 -0.00000 0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 0.00000 -0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 0.00000 -0.00000 0.00000 -0.00000 2.26346 A6 1.95005 0.00000 -0.00000 0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79212 -0.00000 -0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 -0.00000 0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 0.00000 1.91112 A14 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92110 A19 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 -0.00000 0.00000 1.88188 A21 1.92741 -0.00000 -0.00000 0.00000 -0.00000 1.92741 A22 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A27 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A29 2.03546 0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 0.00000 -0.00000 0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 -0.00000 0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 -0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 0.00000 2.15988 A42 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 A44 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A45 2.00347 0.00000 -0.00000 0.00000 0.00000 2.00347 A46 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 -0.00000 0.00000 2.20320 A48 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 0.00000 2.11461 A50 2.12646 -0.00000 -0.00000 0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12461 0.00000 -0.00000 0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 -0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 -0.00000 0.00000 2.25235 A60 2.06662 0.00000 -0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A62 2.13470 -0.00000 -0.00000 0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 -0.00000 0.00000 -0.00000 2.07985 A66 2.00081 -0.00000 -0.00000 0.00000 0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 0.00000 -0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09396 A78 2.08709 0.00000 -0.00000 0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 -0.00000 0.00000 2.10057 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 0.00000 -0.00000 0.00000 -0.00000 3.14179 A85 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 -0.00000 0.00000 -2.90087 D6 -0.82200 0.00000 0.00000 -0.00000 0.00000 -0.82200 D7 1.29999 -0.00000 0.00000 -0.00000 0.00000 1.29999 D8 3.02899 -0.00000 -0.00001 0.00000 -0.00000 3.02898 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 -0.00001 -0.00000 -0.00001 -1.01976 D11 1.05771 -0.00000 -0.00001 -0.00000 -0.00001 1.05771 D12 3.12697 -0.00000 -0.00001 -0.00000 -0.00001 3.12697 D13 1.96672 -0.00000 -0.00001 0.00000 -0.00001 1.96671 D14 -2.23900 -0.00000 -0.00001 0.00000 -0.00001 -2.23901 D15 -0.16974 -0.00000 -0.00001 0.00000 -0.00001 -0.16975 D16 -0.01977 0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00001 -0.00000 0.00001 -3.01911 D19 0.12975 0.00000 0.00001 -0.00000 0.00001 0.12975 D20 -0.00441 0.00000 -0.00000 0.00000 -0.00000 -0.00441 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 -0.00000 0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 -0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 -0.00000 -0.00000 -0.00000 -0.92971 D31 1.22383 -0.00000 -0.00000 -0.00000 -0.00000 1.22383 D32 -3.00988 -0.00000 -0.00000 -0.00000 -0.00000 -3.00988 D33 -2.99580 -0.00000 -0.00000 -0.00000 -0.00000 -2.99580 D34 -0.84226 -0.00000 -0.00000 -0.00000 -0.00000 -0.84226 D35 1.20722 -0.00000 -0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 -0.00000 -0.00000 -0.00000 1.16423 D37 -2.96541 -0.00000 -0.00000 -0.00000 -0.00000 -2.96541 D38 -0.91594 0.00000 -0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 -0.00000 -0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 -0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 -0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 -0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 -0.00000 -0.00000 -0.00000 1.25773 D44 -0.85361 -0.00000 -0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 -0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 -0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 -0.00000 -0.00000 -0.00000 -0.00000 1.25926 D48 -3.04298 -0.00000 -0.00000 -0.00000 -0.00000 -3.04299 D49 0.09975 -0.00000 -0.00000 -0.00000 -0.00000 0.09974 D50 1.18183 0.00000 -0.00000 -0.00000 -0.00000 1.18183 D51 -1.95863 -0.00000 -0.00000 -0.00000 -0.00000 -1.95863 D52 -0.93700 -0.00000 -0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 -0.00000 -0.00000 -0.00000 2.20573 D54 1.10591 0.00000 -0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 0.00000 -0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 -0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 -0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 -0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 -0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 -0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 -0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 -0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28325 -0.00000 -0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25644 0.00000 -0.00000 -0.00000 -0.00000 -2.25645 D66 0.88160 -0.00000 -0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 -0.00000 -0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 -0.00000 -0.00000 -0.00000 -0.00000 2.96504 D69 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 -0.00000 0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 -0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 -0.00000 0.00000 -0.00000 -2.95749 D90 0.18417 -0.00000 -0.00000 0.00000 -0.00000 0.18417 D91 0.19220 -0.00000 -0.00000 0.00000 -0.00000 0.19219 D92 -2.94933 -0.00000 -0.00000 0.00000 -0.00000 -2.94934 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 -0.00000 0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 -0.00000 0.00000 -0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 -0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00433 D121 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 0.00000 -0.00221 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=-9.887801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758479 -1.549779 2.613153 2 9 0 -3.555806 -0.925768 1.739885 3 9 0 -6.938355 -0.987070 -1.492552 4 8 0 -0.783354 0.307710 -1.220974 5 7 0 -2.204883 2.004743 0.785056 6 7 0 1.569472 -1.036506 0.238546 7 7 0 -1.995512 2.742854 -0.324608 8 7 0 -3.831050 3.466084 0.764904 9 7 0 8.697605 0.778798 -1.731830 10 6 0 -1.506805 -0.179102 -0.116117 11 6 0 -0.867425 -1.537318 0.291543 12 6 0 -1.388668 0.834269 1.047749 13 6 0 -2.976217 -0.397397 -0.489825 14 6 0 -0.783727 -2.490948 -0.902949 15 6 0 0.499031 -1.348835 0.899826 16 6 0 -3.934697 -0.765124 0.452716 17 6 0 -3.419994 -0.236719 -1.803085 18 6 0 2.669531 -0.932283 1.066359 19 6 0 -5.270006 -0.969414 0.152029 20 6 0 -4.751634 -0.432641 -2.158579 21 6 0 -3.307926 2.438377 1.413205 22 6 0 2.416821 -1.173173 2.389459 23 6 0 -5.651480 -0.795730 -1.169777 24 6 0 3.974362 -0.574138 0.479068 25 6 0 -2.994499 3.608086 -0.292229 26 6 0 5.158470 -0.666103 1.222942 27 6 0 4.034979 -0.132613 -0.849034 28 6 0 6.375830 -0.316989 0.660366 29 6 0 5.247863 0.217512 -1.423041 30 6 0 6.421633 0.126969 -0.666849 31 6 0 7.682351 0.488010 -1.256630 32 1 0 -1.519062 -1.968852 1.058442 33 1 0 -0.344496 1.144788 1.133289 34 1 0 -1.720149 0.407368 1.994160 35 1 0 -0.125940 -2.073306 -1.665883 36 1 0 -1.773977 -2.651236 -1.335299 37 1 0 -0.383425 -3.454990 -0.582203 38 1 0 -1.027231 1.242322 -1.341118 39 1 0 -2.694800 0.040873 -2.558931 40 1 0 -5.980316 -1.250621 0.919223 41 1 0 -5.092959 -0.308929 -3.179131 42 1 0 -3.676112 1.985247 2.323192 43 1 0 3.096200 -1.142917 3.228375 44 1 0 -3.115931 4.364876 -1.053828 45 1 0 5.135626 -1.024040 2.246407 46 1 0 3.118267 -0.065526 -1.422777 47 1 0 7.289901 -0.391366 1.238472 48 1 0 5.291615 0.561361 -2.450342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445789 0.000000 3 F 8.741550 4.679107 0.000000 4 O 4.530789 4.239651 6.295574 0.000000 5 N 4.975749 3.365202 6.045180 2.987444 0.000000 6 N 2.561234 5.341793 8.682296 3.077808 4.877871 7 N 5.885712 4.489481 6.301438 2.864040 1.349073 8 N 7.045472 4.507184 5.880649 4.817415 2.186399 9 N 9.345099 12.849296 15.737178 9.506391 11.256194 10 C 3.802523 2.863679 5.661194 1.407507 2.463455 11 C 2.834359 3.114334 6.351532 2.387238 3.818186 12 C 3.569932 2.876328 6.369413 2.406403 1.450939 13 C 4.990433 2.363622 4.129371 2.416693 2.826757 14 C 3.953122 4.137485 6.363075 2.816670 5.008022 15 C 1.744472 4.162498 7.821065 2.981014 4.309387 16 C 5.225808 1.351358 3.585428 3.726013 3.282509 17 C 6.219881 3.611906 3.610861 2.754474 3.633059 18 C 2.534955 6.261669 9.942962 4.323412 5.697822 19 C 6.537322 2.337022 2.342722 4.862739 4.317559 20 C 7.374196 4.107457 2.352176 4.144209 4.592578 21 C 5.820731 3.389046 5.775563 4.225175 1.341384 22 C 1.715217 6.012938 10.130348 5.046718 5.833816 23 C 7.481090 3.588159 1.340464 4.991878 4.852118 24 C 3.980968 7.643084 11.097081 5.128710 6.702786 25 C 7.009255 5.000038 6.173349 4.079732 2.086802 26 C 4.698244 8.733456 12.402020 6.498177 7.845007 27 C 4.972983 8.059256 11.025346 4.852685 6.795176 28 C 6.073532 10.008665 13.503762 7.428567 8.890143 29 C 6.290370 9.424212 12.245806 6.035275 7.975795 30 C 6.755828 10.317457 13.431759 7.228524 8.947114 31 C 8.189494 11.716400 14.696821 8.467700 10.209131 32 H 2.789255 2.387617 6.069613 3.304503 4.041602 33 H 3.266074 3.868807 7.410725 2.536898 2.078901 34 H 3.218256 2.282880 6.428941 3.350314 2.061191 35 H 4.400731 4.967905 6.900648 2.509856 5.192263 36 H 4.818383 3.950811 5.428165 3.122461 5.134172 37 H 3.891539 4.674726 7.063036 3.837431 5.915724 38 H 5.159540 4.537277 6.319376 0.973350 2.547306 39 H 6.419171 4.489492 4.494617 2.348395 3.908843 40 H 6.954872 2.580167 2.608440 5.832431 4.986912 41 H 8.326439 5.190380 2.590350 4.773606 5.422991 42 H 5.678563 2.971317 5.834107 4.872708 2.128557 43 H 2.451321 6.819966 11.090705 6.078812 6.631671 44 H 7.964982 5.999103 6.591414 4.682889 3.127576 45 H 4.423837 8.706734 12.639707 6.987891 8.074166 46 H 4.905134 7.435435 10.098998 3.924624 6.123436 47 H 6.774301 10.870436 14.500229 8.468473 9.802952 48 H 7.116546 9.901839 12.364755 6.203300 8.291480 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050958 2.253730 0.000000 9 N 7.614984 10.962688 13.054592 0.000000 10 C 3.213161 2.969871 4.411995 10.375841 0.000000 11 C 2.488391 4.469015 5.834482 10.047299 1.555552 12 C 3.592381 2.427823 3.601622 10.462411 1.547728 13 C 4.647825 3.293973 4.151093 11.798480 1.531824 14 C 2.992651 5.403294 6.895951 10.063495 2.546876 15 C 1.296412 4.946100 6.476979 8.869557 2.534520 16 C 5.515015 4.082962 4.243975 12.912435 2.561572 17 C 5.450017 3.618411 4.524852 12.160286 2.551367 18 C 1.380677 6.099512 7.854557 6.862604 4.405373 19 C 6.840354 4.972970 4.703175 14.202088 3.854631 20 C 6.787285 4.587312 4.959263 13.510430 3.842506 21 C 6.102757 2.198893 1.322927 12.521110 3.526196 22 C 2.315838 6.493852 7.949703 7.761666 4.760349 23 C 7.360943 5.157711 5.021953 14.446150 4.320736 24 C 2.460718 6.876608 8.793723 5.387720 5.527521 25 C 6.533283 1.321987 1.355548 12.115387 4.072720 26 C 3.739938 8.074364 9.904354 4.831552 6.815873 27 C 2.842284 6.701504 8.799421 4.832192 5.590232 28 C 4.878188 8.967284 10.885907 3.509129 7.921987 29 C 4.226582 7.749219 9.887719 3.508719 6.891363 30 C 5.071182 8.820902 10.877367 2.595980 7.953434 31 C 6.475105 9.980682 12.062915 1.158064 9.283662 32 H 3.328745 4.933559 5.913542 10.941457 2.140781 33 H 3.036755 2.721238 4.204781 9.492230 2.159783 34 H 3.998570 3.302576 3.914424 11.070256 2.200621 35 H 2.752495 5.337576 7.093758 9.273284 2.810084 36 H 4.032740 5.492429 6.787047 11.026168 2.769337 37 H 3.215042 6.409247 7.848699 10.085221 3.494375 38 H 3.798850 2.054862 4.152330 9.743712 1.936767 39 H 5.212546 3.575179 4.906222 11.446201 2.725264 40 H 7.583433 5.776991 5.185602 15.052839 4.715123 41 H 7.523155 5.201524 5.603440 13.908899 4.717988 42 H 6.402568 3.226334 2.155260 13.076986 3.916699 43 H 3.358764 7.324509 8.677464 7.724788 5.770807 44 H 7.266234 2.101917 2.151048 12.364435 4.910838 45 H 4.092569 8.464794 10.136930 5.635981 7.100516 46 H 2.470134 5.936641 8.096371 5.651319 4.807447 47 H 5.842891 9.923984 11.780481 3.489069 8.902921 48 H 4.861856 7.898093 10.099418 3.487736 7.226023 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902339 3.059516 0.000000 15 C 1.507560 2.889851 3.861828 2.489957 0.000000 16 C 3.167083 3.065025 1.393661 3.839909 4.494282 17 C 3.548892 3.660677 1.395495 3.583532 4.888895 18 C 3.671031 4.426063 5.880671 4.269966 2.216375 19 C 4.441250 4.372684 2.449622 4.853323 5.829662 20 C 4.723398 4.816133 2.436818 4.643007 6.145139 21 C 4.797950 2.527898 3.431205 6.002865 5.394391 22 C 3.914093 4.506856 6.162546 4.777027 2.434704 23 C 5.056934 5.074040 2.788912 5.161392 6.512907 24 C 4.940221 5.573967 7.020011 5.312584 3.585404 25 C 5.598251 3.473945 4.010396 6.516035 6.180357 26 C 6.159377 6.719139 8.317386 6.569565 4.720264 27 C 5.225675 5.826542 7.025383 5.365126 4.128030 28 C 7.354589 7.858938 9.422855 7.643907 5.971500 29 C 6.589080 7.108357 8.299669 6.632219 5.513670 30 C 7.537820 8.027511 9.414133 7.669840 6.301562 31 C 8.921741 9.365546 10.722733 8.981857 7.721682 32 H 1.094982 2.806172 2.643843 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190199 2.642764 34 H 2.721736 1.089870 2.897506 4.203613 3.034235 35 H 2.160695 4.172802 3.509396 1.090494 2.738304 36 H 2.170084 4.239826 2.690724 1.092343 3.443631 37 H 2.162210 4.697340 4.009985 1.092015 2.722319 38 H 3.227619 2.450272 2.685503 3.766775 3.750387 39 H 3.735664 3.917091 2.133652 3.578350 4.908650 40 H 5.159247 5.044453 3.426079 5.644754 6.480120 41 H 5.604432 5.735432 3.423563 5.339634 6.999260 42 H 4.942143 2.860752 3.752321 6.229783 5.529367 43 H 4.948823 5.364554 7.159264 5.825707 3.494256 44 H 6.457685 4.457045 4.797589 7.243222 7.037841 45 H 6.334159 6.888869 8.583802 6.863600 4.839090 46 H 4.581573 5.217816 6.174405 4.623684 3.728507 47 H 8.291674 8.766763 10.410583 8.612631 6.866393 48 H 7.060890 7.545682 8.551017 6.972862 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634781 6.767558 0.000000 19 C 1.383907 2.789598 7.992098 0.000000 20 C 2.756228 1.392130 8.107007 2.428115 0.000000 21 C 3.402616 4.184880 6.871073 4.129572 4.804652 22 C 6.652762 7.247260 1.368387 8.008428 8.521724 23 C 2.362364 2.386022 8.617318 1.386672 1.385383 24 C 7.911408 7.745875 1.475047 9.258593 9.117029 25 C 4.534741 4.152861 7.385252 5.131160 4.785213 26 C 9.126266 9.106660 2.508024 10.487705 10.473745 27 C 8.100021 7.516493 2.484482 9.396015 8.888728 28 C 10.322350 10.101149 3.778898 11.675169 11.479559 29 C 9.423557 8.688067 3.763899 10.701178 10.047569 30 C 10.454799 9.913674 4.266649 11.771450 11.286289 31 C 11.808810 11.139385 5.704548 13.109994 12.500603 32 H 2.766072 3.847358 4.314957 3.986231 4.812347 33 H 4.123164 4.470967 3.661019 5.449163 5.722547 34 H 2.941939 4.209916 4.682390 4.229711 5.209679 35 H 4.550432 3.773946 4.072068 5.566399 4.932704 36 H 3.379811 2.959407 5.335497 4.154863 3.803471 37 H 4.573616 4.590052 4.289796 5.531352 5.540830 38 H 3.962454 2.850666 4.918425 5.012226 4.164724 39 H 3.355144 1.083636 6.547199 3.873198 2.148269 40 H 2.153577 3.872235 8.656953 1.082684 3.413447 41 H 3.839271 2.167378 8.869555 3.400619 1.083205 42 H 3.336178 4.693494 7.096393 3.998058 5.204729 43 H 7.568389 8.282365 2.213758 8.915571 9.545274 44 H 5.408970 4.672100 8.125679 5.877821 5.187695 45 H 9.249601 9.498258 2.735426 10.614452 10.840275 46 H 7.331522 6.551550 2.673655 8.582549 7.912744 47 H 11.258273 11.134489 4.655109 12.620055 12.511604 48 H 9.762793 8.772001 4.633949 10.984691 10.096534 21 22 23 24 25 21 C 0.000000 22 C 6.838793 0.000000 23 C 4.756416 8.826556 0.000000 24 C 7.935967 2.536607 9.768553 0.000000 25 C 2.091640 7.702874 5.217589 8.164002 0.000000 26 C 9.019637 3.022337 11.072349 1.401398 9.329273 27 C 8.102219 3.766834 9.714426 1.400883 7.982256 28 C 10.096234 4.404154 12.175171 2.421992 10.203760 29 C 9.283213 4.948127 10.949268 2.422092 8.983944 30 C 10.214379 5.202875 12.118761 2.791739 10.045997 31 C 11.476852 6.616593 13.395766 4.229655 11.165127 32 H 4.769649 4.230353 4.839220 5.697246 5.924817 33 H 3.245557 3.817823 6.101950 4.694172 3.888760 34 H 2.642639 4.446222 5.187803 5.973803 4.134747 35 H 6.321479 4.870490 5.692970 4.864237 6.511050 36 H 5.984265 5.798386 4.301781 6.375709 6.461948 37 H 6.875037 4.677482 5.930371 5.330658 7.535836 38 H 3.770731 5.622572 5.056352 5.623925 3.250715 39 H 4.679937 7.217281 3.372181 7.354278 4.237071 40 H 4.581964 8.525227 2.163095 9.987341 5.830073 41 H 5.641239 9.388978 2.141594 9.781057 5.299127 42 H 1.081186 6.863223 4.882289 8.275325 3.152559 43 H 7.558660 1.079931 9.797253 2.941661 8.489010 44 H 3.136003 8.552049 5.751027 8.775869 1.080514 45 H 9.163849 2.726648 11.317424 2.162044 9.695370 46 H 7.457096 4.031384 8.803730 2.146765 7.220767 47 H 10.970502 5.067831 13.169757 3.406303 11.140357 48 H 9.612611 5.890393 11.101030 3.406751 9.088436 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407457 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805413 6.152854 8.075670 7.531880 8.391885 33 H 5.793962 4.974048 6.893710 6.218452 7.075094 34 H 7.004464 6.441803 8.237025 7.763150 8.570193 35 H 6.184700 4.663344 7.125244 5.846758 6.979255 36 H 7.651416 6.350109 8.709233 7.585753 8.679474 37 H 6.461349 5.534589 7.555035 6.775373 7.690670 38 H 6.962713 5.268639 7.825772 6.358754 7.562025 39 H 8.745069 6.945774 9.631629 8.025419 9.311109 40 H 11.158246 10.231461 12.394072 11.563460 12.578621 41 H 11.162330 9.422297 12.094417 10.502075 11.793532 42 H 9.289243 8.602863 10.445421 9.838520 10.693829 43 H 2.915831 4.304333 4.246504 5.302461 5.276730 44 H 9.947871 8.450139 10.721560 9.342911 10.443885 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801109 0.000000 33 H 8.400794 3.328658 0.000000 34 H 9.948927 2.561723 1.782501 0.000000 35 H 8.227833 3.061641 4.270745 4.700124 0.000000 36 H 9.964095 2.502124 4.748383 4.521421 1.777446 37 H 9.003268 2.487970 4.909418 4.831385 1.774742 38 H 8.742593 4.038741 2.568722 3.507330 3.451259 39 H 10.468103 4.301946 4.513873 4.670642 3.444754 40 H 13.943659 4.520843 6.127502 4.696108 6.452387 41 H 12.943711 5.786632 6.577094 6.217062 5.483997 42 H 12.002979 4.678392 3.636194 2.534512 6.707331 43 H 6.618759 5.166374 4.632641 5.208060 5.933091 44 H 11.474933 6.864968 4.778420 5.186551 7.124945 45 H 4.587305 6.825600 5.997881 7.008154 6.640110 46 H 4.600529 5.593203 4.470913 5.942168 3.822978 47 H 2.674482 8.950906 7.788122 9.076897 8.139957 48 H 2.673190 8.068387 6.704368 8.303141 6.075092 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964525 4.801581 0.000000 39 H 3.097198 4.633677 2.389004 0.000000 40 H 4.973718 6.199896 5.988068 4.955817 0.000000 41 H 4.461139 6.230686 4.723856 2.501634 4.297755 42 H 6.204808 6.991372 4.582104 5.345903 4.213232 43 H 6.842570 5.654553 6.600933 8.272240 9.366265 44 H 7.148838 8.296946 3.767697 4.597792 6.605410 45 H 7.951038 6.661117 7.482482 9.248832 11.197184 46 H 5.534221 4.945389 4.347676 5.924012 9.469616 47 H 9.689438 8.460531 8.859904 10.691182 13.301838 48 H 7.841345 7.199103 6.451503 8.004094 11.903515 41 42 43 44 45 41 H 0.000000 42 H 6.127500 0.000000 43 H 10.431394 7.514584 0.000000 44 H 5.501818 4.169017 9.341500 0.000000 45 H 11.600509 9.311736 2.266639 10.393274 0.000000 46 H 8.400491 8.025057 4.774355 7.657010 4.295509 47 H 13.147518 11.272903 4.702305 11.668668 2.461120 48 H 10.446430 10.258372 6.322360 9.332942 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907178231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3263 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 820 243. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000796 -0.000003173 -0.000001980 2 9 0.000000514 -0.000002411 -0.000000127 3 9 -0.000000349 0.000001283 0.000000712 4 8 -0.000000344 0.000001432 0.000000689 5 7 -0.000000002 -0.000001099 0.000003047 6 7 0.000000168 -0.000000183 -0.000001573 7 7 -0.000000329 0.000000123 0.000004023 8 7 -0.000000101 -0.000001179 0.000005354 9 7 -0.000000532 0.000002756 -0.000001208 10 6 -0.000000048 -0.000000000 0.000000311 11 6 0.000000167 -0.000000423 -0.000001550 12 6 0.000000189 -0.000001352 0.000001492 13 6 -0.000000168 0.000000338 0.000000397 14 6 -0.000000053 0.000001015 -0.000002731 15 6 0.000000325 -0.000001094 -0.000001673 16 6 0.000000237 -0.000000840 0.000000180 17 6 -0.000000416 0.000001911 0.000000770 18 6 0.000000362 -0.000001128 -0.000001715 19 6 0.000000120 -0.000000597 0.000000314 20 6 -0.000000520 0.000002266 0.000000797 21 6 0.000000319 -0.000002096 0.000003999 22 6 0.000000724 -0.000002752 -0.000001981 23 6 -0.000000249 0.000000968 0.000000626 24 6 0.000000156 -0.000000311 -0.000001645 25 6 -0.000000294 0.000000109 0.000005256 26 6 0.000000339 -0.000001143 -0.000002068 27 6 -0.000000234 0.000001312 -0.000001084 28 6 0.000000183 -0.000000382 -0.000001859 29 6 -0.000000486 0.000002117 -0.000001038 30 6 -0.000000225 0.000001265 -0.000001393 31 6 -0.000000210 0.000002121 -0.000001389 32 1 0.000000427 -0.000001429 -0.000001905 33 1 0.000000199 -0.000001436 0.000001596 34 1 0.000000496 -0.000002584 0.000001034 35 1 -0.000000278 0.000002005 -0.000002398 36 1 -0.000000143 0.000001477 -0.000002661 37 1 0.000000109 0.000000660 -0.000004014 38 1 -0.000000434 0.000001530 0.000001885 39 1 -0.000000682 0.000002888 0.000000860 40 1 0.000000328 -0.000001590 0.000000149 41 1 -0.000000817 0.000003474 0.000001053 42 1 0.000000444 -0.000003121 0.000003503 43 1 0.000000924 -0.000003728 -0.000002111 44 1 -0.000000614 0.000001043 0.000006237 45 1 0.000000667 -0.000002382 -0.000002502 46 1 -0.000000358 0.000001951 -0.000000789 47 1 0.000000369 -0.000000987 -0.000002283 48 1 -0.000000677 0.000003381 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000027 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -3.87D-11 DEPred=-9.89D-12 R= 3.91D+00 Trust test= 3.91D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.24465801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 -0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 -0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56161 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 -0.00000 0.00000 -0.00000 -0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 -0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 -0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 -0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 0.00000 0.00000 -0.00000 -0.00000 -2.90087 D6 -0.82200 -0.00000 0.00000 -0.00000 -0.00000 -0.82200 D7 1.29999 0.00000 0.00000 -0.00000 -0.00000 1.29999 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02899 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01976 0.00000 0.00000 0.00001 0.00001 -1.01975 D11 1.05771 0.00000 0.00000 0.00001 0.00001 1.05772 D12 3.12697 0.00000 0.00000 0.00001 0.00001 3.12698 D13 1.96671 0.00000 0.00000 0.00002 0.00002 1.96673 D14 -2.23901 0.00000 0.00000 0.00002 0.00002 -2.23899 D15 -0.16975 0.00000 0.00000 0.00002 0.00002 -0.16973 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 -0.00000 0.00000 -0.00001 -0.00001 -3.01912 D19 0.12975 -0.00000 0.00000 -0.00001 -0.00001 0.12974 D20 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92971 0.00000 0.00000 0.00000 0.00000 -0.92971 D31 1.22383 0.00000 0.00000 0.00000 0.00000 1.22383 D32 -3.00988 0.00000 0.00000 0.00000 0.00000 -3.00988 D33 -2.99580 0.00000 0.00000 0.00000 0.00000 -2.99580 D34 -0.84226 0.00000 0.00000 0.00000 0.00000 -0.84226 D35 1.20721 0.00000 0.00000 0.00000 0.00000 1.20722 D36 1.16423 0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96541 0.00000 0.00000 0.00000 0.00000 -2.96541 D38 -0.91594 0.00000 0.00000 0.00000 0.00000 -0.91593 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25773 -0.00000 0.00000 -0.00000 -0.00000 1.25773 D44 -0.85361 -0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 0.00000 0.00000 0.00000 0.00000 -3.04298 D49 0.09974 0.00000 0.00000 0.00000 0.00000 0.09975 D50 1.18183 0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95863 0.00000 0.00000 0.00000 0.00000 -1.95863 D52 -0.93700 -0.00000 0.00000 0.00000 0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 0.00000 0.00000 2.20573 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28325 D65 -2.25645 0.00000 0.00000 0.00000 0.00000 -2.25644 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88160 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17299 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96505 D69 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95749 0.00000 0.00000 0.00000 0.00000 -2.95749 D90 0.18417 0.00000 0.00000 0.00000 0.00000 0.18417 D91 0.19219 0.00000 0.00000 0.00000 0.00000 0.19220 D92 -2.94934 0.00000 0.00000 0.00000 0.00000 -2.94933 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.413613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758475 -1.549791 2.613149 2 9 0 -3.555803 -0.925759 1.739888 3 9 0 -6.938361 -0.987065 -1.492540 4 8 0 -0.783356 0.307701 -1.220983 5 7 0 -2.204874 2.004742 0.785048 6 7 0 1.569469 -1.036510 0.238544 7 7 0 -1.995510 2.742846 -0.324622 8 7 0 -3.831028 3.466097 0.764910 9 7 0 8.697600 0.778820 -1.731818 10 6 0 -1.506805 -0.179108 -0.116123 11 6 0 -0.867427 -1.537324 0.291538 12 6 0 -1.388662 0.834266 1.047741 13 6 0 -2.976219 -0.397399 -0.489827 14 6 0 -0.783730 -2.490955 -0.902953 15 6 0 0.499029 -1.348843 0.899822 16 6 0 -3.934697 -0.765119 0.452719 17 6 0 -3.419999 -0.236726 -1.803086 18 6 0 2.669528 -0.932288 1.066358 19 6 0 -5.270008 -0.969406 0.152037 20 6 0 -4.751640 -0.432647 -2.158576 21 6 0 -3.307905 2.438388 1.413210 22 6 0 2.416817 -1.173183 2.389457 23 6 0 -5.651484 -0.795728 -1.169769 24 6 0 3.974359 -0.574139 0.479069 25 6 0 -2.994489 3.608087 -0.292233 26 6 0 5.158466 -0.666105 1.222944 27 6 0 4.034975 -0.132607 -0.849030 28 6 0 6.375826 -0.316985 0.660371 29 6 0 5.247859 0.217523 -1.423035 30 6 0 6.421629 0.126979 -0.666842 31 6 0 7.682346 0.488027 -1.256621 32 1 0 -1.519066 -1.968856 1.058437 33 1 0 -0.344488 1.144782 1.133277 34 1 0 -1.720141 0.407367 1.994153 35 1 0 -0.125941 -2.073314 -1.665887 36 1 0 -1.773979 -2.651240 -1.335305 37 1 0 -0.383430 -3.454997 -0.582207 38 1 0 -1.027232 1.242313 -1.341130 39 1 0 -2.694806 0.040859 -2.558934 40 1 0 -5.980316 -1.250608 0.919234 41 1 0 -5.092967 -0.308938 -3.179127 42 1 0 -3.676083 1.985265 2.323203 43 1 0 3.096195 -1.142928 3.228373 44 1 0 -3.115924 4.364874 -1.053835 45 1 0 5.135623 -1.024047 2.246407 46 1 0 3.118264 -0.065519 -1.422774 47 1 0 7.289897 -0.391362 1.238477 48 1 0 5.291611 0.561377 -2.450334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445784 0.000000 3 F 8.741546 4.679107 0.000000 4 O 4.530793 4.239651 6.295574 0.000000 5 N 4.975751 3.365198 6.045181 2.987444 0.000000 6 N 2.561234 5.341790 8.682297 3.077809 4.877863 7 N 5.885717 4.489474 6.301432 2.864038 1.349073 8 N 7.045471 4.507186 5.880668 4.817421 2.186399 9 N 9.345099 12.849288 15.737181 9.506389 11.256173 10 C 3.802524 2.863679 5.661195 1.407507 2.463455 11 C 2.834359 3.114337 6.351532 2.387238 3.818186 12 C 3.569934 2.876327 6.369414 2.406403 1.450939 13 C 4.990431 2.363622 4.129371 2.416693 2.826758 14 C 3.953120 4.137492 6.363079 2.816667 5.008022 15 C 1.744472 4.162496 7.821064 2.981017 4.309384 16 C 5.225804 1.351358 3.585428 3.726013 3.282507 17 C 6.219880 3.611906 3.610861 2.754474 3.633062 18 C 2.534955 6.261664 9.942962 4.323414 5.697814 19 C 6.537318 2.337022 2.342722 4.862739 4.317558 20 C 7.374194 4.107457 2.352176 4.144209 4.592581 21 C 5.820728 3.389050 5.775580 4.225180 1.341384 22 C 1.715217 6.012932 10.130345 5.046722 5.833812 23 C 7.481086 3.588159 1.340464 4.991878 4.852119 24 C 3.980968 7.643078 11.097081 5.128710 6.702773 25 C 7.009257 5.000035 6.173353 4.079734 2.086802 26 C 4.698244 8.733449 12.402020 6.498178 7.844995 27 C 4.972982 8.059250 11.025349 4.852684 6.795160 28 C 6.073532 10.008658 13.503763 7.428568 8.890129 29 C 6.290370 9.424205 12.245809 6.035273 7.975777 30 C 6.755828 10.317449 13.431761 7.228523 8.947097 31 C 8.189494 11.716393 14.696824 8.467698 10.209112 32 H 2.789254 2.387620 6.069609 3.304502 4.041603 33 H 3.266079 3.868806 7.410725 2.536898 2.078902 34 H 3.218254 2.282878 6.428942 3.350314 2.061191 35 H 4.400729 4.967911 6.900656 2.509854 5.192262 36 H 4.818382 3.950822 5.428171 3.122456 5.134173 37 H 3.891536 4.674732 7.063039 3.837430 5.915724 38 H 5.159546 4.537276 6.319375 0.973350 2.547306 39 H 6.419172 4.489492 4.494618 2.348395 3.908847 40 H 6.954866 2.580167 2.608440 5.832431 4.986910 41 H 8.326437 5.190380 2.590350 4.773606 5.422995 42 H 5.678556 2.971327 5.834132 4.872715 2.128557 43 H 2.451321 6.819959 11.090701 6.078817 6.631667 44 H 7.964986 5.999098 6.591415 4.682891 3.127575 45 H 4.423836 8.706728 12.639706 6.987893 8.074158 46 H 4.905134 7.435430 10.099001 3.924621 6.123419 47 H 6.774301 10.870428 14.500229 8.468474 9.802938 48 H 7.116546 9.901832 12.364759 6.203296 8.291459 6 7 8 9 10 6 N 0.000000 7 N 5.225875 0.000000 8 N 7.050951 2.253729 0.000000 9 N 7.614985 10.962673 13.054563 0.000000 10 C 3.213159 2.969868 4.412001 10.375836 0.000000 11 C 2.488391 4.469013 5.834486 10.047300 1.555552 12 C 3.592373 2.427822 3.601622 10.462394 1.547728 13 C 4.647824 3.293968 4.151104 11.798478 1.531824 14 C 2.992653 5.403290 6.895959 10.063501 2.546876 15 C 1.296412 4.946100 6.476977 8.869557 2.534520 16 C 5.515013 4.082955 4.243984 12.912431 2.561572 17 C 5.450018 3.618408 4.524870 12.160288 2.551367 18 C 1.380677 6.099510 7.854546 6.862604 4.405371 19 C 6.840354 4.972962 4.703187 14.202087 3.854631 20 C 6.787286 4.587308 4.959284 13.510434 3.842506 21 C 6.102748 2.198893 1.322927 12.521082 3.526202 22 C 2.315838 6.493853 7.949694 7.761666 4.760349 23 C 7.360944 5.157705 5.021971 14.446152 4.320736 24 C 2.460718 6.876601 8.793706 5.387720 5.527518 25 C 6.533278 1.321987 1.355548 12.115366 4.072722 26 C 3.739938 8.074359 9.904337 4.831552 6.815871 27 C 2.842284 6.701491 8.799402 4.832192 5.590227 28 C 4.878188 8.967277 10.885886 3.509130 7.921984 29 C 4.226582 7.749204 9.887696 3.508719 6.891358 30 C 5.071182 8.820890 10.877343 2.595980 7.953430 31 C 6.475106 9.980668 12.062888 1.158064 9.283658 32 H 3.328745 4.933557 5.913548 10.941458 2.140781 33 H 3.036744 2.721241 4.204778 9.492210 2.159783 34 H 3.998560 3.302576 3.914423 11.070237 2.200621 35 H 2.752496 5.337572 7.093766 9.273289 2.810084 36 H 4.032741 5.492424 6.787059 11.026174 2.769337 37 H 3.215047 6.409244 7.848707 10.085232 3.494375 38 H 3.798850 2.054860 4.152335 9.743707 1.936767 39 H 5.212548 3.575179 4.906241 11.446205 2.725263 40 H 7.583432 5.776983 5.185611 15.052836 4.715123 41 H 7.523158 5.201522 5.603464 13.908906 4.717988 42 H 6.402558 3.226334 2.155260 13.076954 3.916707 43 H 3.358764 7.324512 8.677453 7.724788 5.770807 44 H 7.266231 2.101917 2.151048 12.364416 4.910839 45 H 4.092568 8.464793 10.136915 5.635981 7.100515 46 H 2.470135 5.936627 8.096353 5.651319 4.807442 47 H 5.842891 9.923977 11.780460 3.489070 8.902918 48 H 4.861857 7.898076 10.099393 3.487736 7.226017 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.521302 2.530109 0.000000 14 C 1.530760 3.902338 3.059519 0.000000 15 C 1.507560 2.889848 3.861828 2.489957 0.000000 16 C 3.167084 3.065025 1.393661 3.839915 4.494280 17 C 3.548891 3.660678 1.395495 3.583531 4.888894 18 C 3.671031 4.426055 5.880670 4.269967 2.216375 19 C 4.441250 4.372684 2.449622 4.853329 5.829660 20 C 4.723397 4.816135 2.436818 4.643008 6.145139 21 C 4.797954 2.527898 3.431217 6.002873 5.394388 22 C 3.914093 4.506852 6.162544 4.777027 2.434704 23 C 5.056934 5.074040 2.788912 5.161397 6.512906 24 C 4.940221 5.573956 7.020009 5.312587 3.585403 25 C 5.598253 3.473945 4.010399 6.516037 6.180357 26 C 6.159377 6.719128 8.317385 6.569567 4.720264 27 C 5.225675 5.826527 7.025382 5.365131 4.128030 28 C 7.354589 7.858925 9.422854 7.643911 5.971500 29 C 6.589080 7.108341 8.299667 6.632225 5.513670 30 C 7.537821 8.027496 9.414131 7.669845 6.301562 31 C 8.921742 9.365530 10.722732 8.981863 7.721683 32 H 1.094982 2.806174 2.643841 2.158786 2.117140 33 H 2.859315 1.092719 3.455256 4.190196 2.642761 34 H 2.721735 1.089870 2.897506 4.203613 3.034230 35 H 2.160695 4.172800 3.509401 1.090494 2.738303 36 H 2.170084 4.239826 2.690727 1.092343 3.443631 37 H 2.162210 4.697339 4.009987 1.092015 2.722320 38 H 3.227619 2.450273 2.685502 3.766773 3.750390 39 H 3.735662 3.917093 2.133652 3.578347 4.908650 40 H 5.159248 5.044453 3.426079 5.644762 6.480118 41 H 5.604430 5.735434 3.423563 5.339634 6.999260 42 H 4.942150 2.860752 3.752337 6.229794 5.529363 43 H 4.948823 5.364550 7.159263 5.825707 3.494256 44 H 6.457686 4.457045 4.797590 7.243223 7.037842 45 H 6.334159 6.888861 8.583801 6.863601 4.839089 46 H 4.581573 5.217800 6.174404 4.623690 3.728507 47 H 8.291674 8.766751 10.410582 8.612634 6.866393 48 H 7.060890 7.545664 8.551015 6.972868 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634778 6.767559 0.000000 19 C 1.383907 2.789598 7.992096 0.000000 20 C 2.756228 1.392130 8.107008 2.428115 0.000000 21 C 3.402627 4.184896 6.871060 4.129585 4.804671 22 C 6.652758 7.247260 1.368387 8.008424 8.521723 23 C 2.362364 2.386022 8.617317 1.386672 1.385383 24 C 7.911405 7.745877 1.475047 9.258591 9.117030 25 C 4.534741 4.152869 7.385247 5.131160 4.785221 26 C 9.126262 9.106661 2.508024 10.487702 10.473747 27 C 8.100018 7.516495 2.484482 9.396014 8.888731 28 C 10.322346 10.101151 3.778898 11.675166 11.479562 29 C 9.423554 8.688069 3.763899 10.701176 10.047573 30 C 10.454795 9.913676 4.266649 11.771448 11.286292 31 C 11.808806 11.139388 5.704548 13.109993 12.500607 32 H 2.766071 3.847354 4.314957 3.986230 4.812343 33 H 4.123164 4.470968 3.661010 5.449162 5.722548 34 H 2.941938 4.209917 4.682379 4.229711 5.209680 35 H 4.550438 3.773950 4.072069 5.566407 4.932710 36 H 3.379820 2.959405 5.335498 4.154872 3.803471 37 H 4.573621 4.590050 4.289799 5.531358 5.540830 38 H 3.962452 2.850665 4.918427 5.012224 4.164723 39 H 3.355144 1.083636 6.547201 3.873198 2.148269 40 H 2.153577 3.872235 8.656949 1.082684 3.413447 41 H 3.839271 2.167378 8.869557 3.400619 1.083205 42 H 3.336196 4.693515 7.096377 3.998080 5.204754 43 H 7.568384 8.282365 2.213758 8.915566 9.545273 44 H 5.408967 4.672105 8.125676 5.877819 5.187700 45 H 9.249597 9.498259 2.735426 10.614448 10.840276 46 H 7.331519 6.551552 2.673655 8.582549 7.912748 47 H 11.258269 11.134491 4.655109 12.620051 12.511606 48 H 9.762790 8.772004 4.633949 10.984691 10.096539 21 22 23 24 25 21 C 0.000000 22 C 6.838782 0.000000 23 C 4.756432 8.826553 0.000000 24 C 7.935950 2.536607 9.768553 0.000000 25 C 2.091641 7.702872 5.217593 8.163992 0.000000 26 C 9.019618 3.022337 11.072348 1.401398 9.329263 27 C 8.102199 3.766834 9.714427 1.400883 7.982241 28 C 10.096212 4.404154 12.175172 2.421992 10.203747 29 C 9.283190 4.948127 10.949270 2.422092 8.983926 30 C 10.214355 5.202875 12.118762 2.791740 10.045980 31 C 11.476825 6.616593 13.395768 4.229655 11.165108 32 H 4.769655 4.230353 4.839216 5.697247 5.924819 33 H 3.245554 3.817820 6.101951 4.694157 3.888760 34 H 2.642638 4.446214 5.187803 5.973789 4.134747 35 H 6.321486 4.870489 5.692977 4.864239 6.511053 36 H 5.984277 5.798386 4.301787 6.375711 6.461951 37 H 6.875044 4.677483 5.930374 5.330663 7.535839 38 H 3.770735 5.622577 5.056350 5.623925 3.250718 39 H 4.679954 7.217282 3.372181 7.354281 4.237081 40 H 4.581974 8.525221 2.163095 9.987337 5.830072 41 H 5.641259 9.388978 2.141594 9.781060 5.299137 42 H 1.081186 6.863207 4.882313 8.275303 3.152559 43 H 7.558647 1.079931 9.797250 2.941660 8.489007 44 H 3.136003 8.552050 5.751028 8.775862 1.080514 45 H 9.163832 2.726648 11.317423 2.162043 9.695363 46 H 7.457077 4.031383 8.803732 2.146765 7.220751 47 H 10.970479 5.067831 13.169757 3.406303 11.140344 48 H 9.612586 5.890392 11.101032 3.406751 9.088415 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791055 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399201 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805413 6.152854 8.075670 7.531881 8.391886 33 H 5.793949 4.974029 6.893695 6.218431 7.075075 34 H 7.004451 6.441787 8.237010 7.763133 8.570177 35 H 6.184701 4.663349 7.125247 5.846763 6.979259 36 H 7.651418 6.350113 8.709236 7.585757 8.679478 37 H 6.461354 5.534598 7.555042 6.775383 7.690679 38 H 6.962714 5.268635 7.825771 6.358748 7.562022 39 H 8.745072 6.945777 9.631633 8.025423 9.311113 40 H 11.158241 10.231459 12.394068 11.563458 12.578618 41 H 11.162333 9.422302 12.094422 10.502081 11.793538 42 H 9.289219 8.602841 10.445394 9.838494 10.693802 43 H 2.915830 4.304332 4.246504 5.302460 5.276729 44 H 9.947864 8.450126 10.721550 9.342895 10.443871 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875456 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801110 0.000000 33 H 8.400774 3.328660 0.000000 34 H 9.948909 2.561725 1.782501 0.000000 35 H 8.227838 3.061641 4.270740 4.700122 0.000000 36 H 9.964100 2.502125 4.748381 4.521423 1.777446 37 H 9.003278 2.487970 4.909416 4.831385 1.774742 38 H 8.742588 4.038741 2.568723 3.507331 3.451257 39 H 10.468107 4.301941 4.513875 4.670643 3.444754 40 H 13.943656 4.520842 6.127501 4.696108 6.452395 41 H 12.943717 5.786627 6.577095 6.217064 5.484001 42 H 12.002949 4.678401 3.636188 2.534511 6.707340 43 H 6.618758 5.166374 4.632639 5.208052 5.933090 44 H 11.474916 6.864969 4.778421 5.186550 7.124947 45 H 4.587305 6.825600 5.997874 7.008143 6.640109 46 H 4.600529 5.593204 4.470892 5.942152 3.822984 47 H 2.674482 8.950906 7.788109 9.076882 8.139959 48 H 2.673190 8.068387 6.704345 8.303123 6.075099 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964520 4.801579 0.000000 39 H 3.097190 4.633672 2.389004 0.000000 40 H 4.973729 6.199902 5.988066 4.955817 0.000000 41 H 4.461137 6.230684 4.723856 2.501634 4.297755 42 H 6.204826 6.991382 4.582109 5.345923 4.213252 43 H 6.842570 5.654553 6.600938 8.272241 9.366257 44 H 7.148839 8.296948 3.767699 4.597801 6.605406 45 H 7.951038 6.661119 7.482485 9.248834 11.197178 46 H 5.534225 4.945399 4.347670 5.924016 9.469614 47 H 9.689440 8.460537 8.859905 10.691185 13.301833 48 H 7.841350 7.199115 6.451495 8.004098 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127525 0.000000 43 H 10.431394 7.514565 0.000000 44 H 5.501826 4.169017 9.341500 0.000000 45 H 11.600511 9.311714 2.266639 10.393271 0.000000 46 H 8.400497 8.025037 4.774355 7.656997 4.295509 47 H 13.147522 11.272875 4.702305 11.668658 2.461120 48 H 10.446438 10.258346 6.322359 9.332923 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617290 0.0598153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5907990217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1473 493. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000858 -0.000003132 -0.000001986 2 9 0.000000539 -0.000002429 -0.000000073 3 9 -0.000000304 0.000001271 0.000000711 4 8 -0.000000365 0.000001405 0.000000692 5 7 0.000000109 -0.000001109 0.000003256 6 7 0.000000031 -0.000000206 -0.000001630 7 7 -0.000000181 0.000000396 0.000004186 8 7 -0.000000188 -0.000001351 0.000005313 9 7 -0.000000522 0.000002706 -0.000001226 10 6 -0.000000073 0.000000020 0.000000229 11 6 0.000000233 -0.000000482 -0.000001562 12 6 0.000000188 -0.000001419 0.000001491 13 6 -0.000000031 0.000000342 0.000000396 14 6 -0.000000045 0.000001050 -0.000002716 15 6 0.000000369 -0.000001081 -0.000001662 16 6 0.000000162 -0.000000875 0.000000138 17 6 -0.000000432 0.000001938 0.000000746 18 6 0.000000328 -0.000001145 -0.000001719 19 6 0.000000138 -0.000000632 0.000000348 20 6 -0.000000536 0.000002269 0.000000813 21 6 0.000000124 -0.000002042 0.000003806 22 6 0.000000644 -0.000002764 -0.000001898 23 6 -0.000000279 0.000000986 0.000000604 24 6 0.000000206 -0.000000297 -0.000001622 25 6 -0.000000357 0.000000124 0.000005195 26 6 0.000000443 -0.000001112 -0.000002029 27 6 -0.000000176 0.000001347 -0.000001182 28 6 0.000000203 -0.000000332 -0.000002076 29 6 -0.000000277 0.000002119 -0.000000983 30 6 -0.000000186 0.000001259 -0.000001422 31 6 -0.000000484 0.000002090 -0.000001247 32 1 0.000000427 -0.000001430 -0.000001897 33 1 0.000000213 -0.000001448 0.000001574 34 1 0.000000507 -0.000002573 0.000001072 35 1 -0.000000294 0.000001990 -0.000002386 36 1 -0.000000159 0.000001475 -0.000002671 37 1 0.000000102 0.000000652 -0.000004011 38 1 -0.000000442 0.000001518 0.000001897 39 1 -0.000000693 0.000002929 0.000000850 40 1 0.000000325 -0.000001608 0.000000128 41 1 -0.000000812 0.000003489 0.000001061 42 1 0.000000466 -0.000003145 0.000003439 43 1 0.000000930 -0.000003743 -0.000002083 44 1 -0.000000604 0.000001048 0.000006261 45 1 0.000000657 -0.000002371 -0.000002478 46 1 -0.000000393 0.000001948 -0.000000795 47 1 0.000000329 -0.000000988 -0.000002277 48 1 -0.000000694 0.000003342 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000077 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -4.55D-13 DEPred=-3.41D-12 R= 1.33D-01 Trust test= 1.33D-01 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.41204514D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00000 0.00000 0.00000 0.00000 3.29658 R2 3.24129 0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 -0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 0.00000 0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 -0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 0.00000 0.00000 0.00000 0.00000 2.58588 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61799 0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R41 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R42 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R48 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R51 2.71727 -0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87571 -0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 0.00000 0.00000 0.00000 0.00000 1.94888 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A20 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A25 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A28 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 0.00000 0.00000 0.00000 0.00000 1.98879 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18062 -0.00000 0.00000 -0.00000 -0.00000 2.18062 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 -0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 -0.00000 0.00000 -0.00000 -0.00000 2.13966 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A64 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 -0.00000 0.00000 -0.00000 -0.00000 2.00081 A67 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A76 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A77 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09396 A78 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D3 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90087 -0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02899 -0.00000 0.00000 -0.00003 -0.00003 3.02896 D9 0.01396 -0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00003 -0.00003 -1.01978 D11 1.05772 -0.00000 0.00000 -0.00003 -0.00003 1.05769 D12 3.12698 -0.00000 0.00000 -0.00003 -0.00003 3.12695 D13 1.96673 -0.00000 0.00000 -0.00006 -0.00006 1.96666 D14 -2.23899 -0.00000 0.00000 -0.00007 -0.00007 -2.23906 D15 -0.16973 -0.00000 0.00000 -0.00006 -0.00006 -0.16980 D16 -0.01977 0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01912 0.00000 0.00000 0.00003 0.00003 -3.01909 D19 0.12974 0.00000 0.00000 0.00003 0.00003 0.12978 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 -0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92971 -0.00000 0.00000 -0.00002 -0.00002 -0.92972 D31 1.22383 -0.00000 0.00000 -0.00002 -0.00002 1.22382 D32 -3.00988 -0.00000 0.00000 -0.00002 -0.00002 -3.00989 D33 -2.99580 -0.00000 0.00000 -0.00002 -0.00002 -2.99582 D34 -0.84226 -0.00000 0.00000 -0.00002 -0.00002 -0.84228 D35 1.20722 -0.00000 0.00000 -0.00002 -0.00002 1.20720 D36 1.16423 -0.00000 0.00000 -0.00002 -0.00002 1.16422 D37 -2.96541 -0.00000 0.00000 -0.00002 -0.00002 -2.96543 D38 -0.91593 -0.00000 0.00000 -0.00002 -0.00002 -0.91595 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 -0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 -0.00000 0.00000 -0.00000 -0.00000 -2.90138 D42 -2.94504 0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25773 0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 -0.00000 -0.00000 -0.83218 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25926 -0.00000 0.00000 -0.00000 -0.00000 1.25926 D48 -3.04298 -0.00000 0.00000 -0.00001 -0.00001 -3.04299 D49 0.09975 -0.00000 0.00000 -0.00001 -0.00001 0.09973 D50 1.18183 -0.00000 0.00000 -0.00001 -0.00001 1.18182 D51 -1.95863 -0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00001 -0.00001 -0.93701 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20572 D54 1.10591 0.00000 0.00000 -0.00000 -0.00000 1.10590 D55 -0.99528 0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 -0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 -0.00000 0.00000 -0.00001 -0.00001 1.86188 D64 -1.28325 -0.00000 0.00000 -0.00001 -0.00001 -1.28326 D65 -2.25644 -0.00000 0.00000 -0.00001 -0.00001 -2.25645 D66 0.88160 -0.00000 0.00000 -0.00001 -0.00001 0.88159 D67 -0.17299 -0.00000 0.00000 -0.00001 -0.00001 -0.17300 D68 2.96505 -0.00000 0.00000 -0.00001 -0.00001 2.96503 D69 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D85 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95749 0.00000 0.00000 -0.00001 -0.00001 -2.95749 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19220 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94933 -0.00000 0.00000 -0.00001 -0.00001 -2.94935 D93 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 -0.00000 0.00000 -0.00000 -0.00000 0.02096 D103 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D104 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12070 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D108 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 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 0.000038 0.000004 NO Predicted change in Energy=-5.003675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758489 -1.549758 2.613165 2 9 0 -3.555812 -0.925793 1.739879 3 9 0 -6.938341 -0.987071 -1.492578 4 8 0 -0.783347 0.307730 -1.220948 5 7 0 -2.204901 2.004747 0.785075 6 7 0 1.569476 -1.036498 0.238552 7 7 0 -1.995504 2.742876 -0.324573 8 7 0 -3.831104 3.466048 0.764874 9 7 0 8.697612 0.778756 -1.731861 10 6 0 -1.506804 -0.179092 -0.116100 11 6 0 -0.867420 -1.537306 0.291558 12 6 0 -1.388684 0.834275 1.047773 13 6 0 -2.976213 -0.397391 -0.489821 14 6 0 -0.783723 -2.490935 -0.902935 15 6 0 0.499037 -1.348821 0.899837 16 6 0 -3.934695 -0.765136 0.452710 17 6 0 -3.419983 -0.236695 -1.803080 18 6 0 2.669539 -0.932274 1.066362 19 6 0 -5.270002 -0.969429 0.152012 20 6 0 -4.751619 -0.432620 -2.158585 21 6 0 -3.307981 2.438345 1.413183 22 6 0 2.416831 -1.173157 2.389464 23 6 0 -5.651469 -0.795728 -1.169793 24 6 0 3.974370 -0.574138 0.479064 25 6 0 -2.994514 3.608083 -0.292224 26 6 0 5.158479 -0.666096 1.222937 27 6 0 4.034985 -0.132629 -0.849043 28 6 0 6.375839 -0.316993 0.660354 29 6 0 5.247868 0.217485 -1.423058 30 6 0 6.421640 0.126948 -0.666867 31 6 0 7.682358 0.487978 -1.256656 32 1 0 -1.519055 -1.968843 1.058458 33 1 0 -0.344514 1.144799 1.133324 34 1 0 -1.720172 0.407369 1.994178 35 1 0 -0.125941 -2.073290 -1.665872 36 1 0 -1.773974 -2.651227 -1.335281 37 1 0 -0.383415 -3.454975 -0.582191 38 1 0 -1.027220 1.242344 -1.341085 39 1 0 -2.694787 0.040911 -2.558918 40 1 0 -5.980315 -1.250652 0.919198 41 1 0 -5.092939 -0.308894 -3.179137 42 1 0 -3.676192 1.985195 2.323149 43 1 0 3.096213 -1.142900 3.228378 44 1 0 -3.115933 4.364880 -1.053818 45 1 0 5.135637 -1.024019 2.246407 46 1 0 3.118272 -0.065548 -1.422785 47 1 0 7.289911 -0.391364 1.238459 48 1 0 5.291619 0.561320 -2.450364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445802 0.000000 3 F 8.741564 4.679107 0.000000 4 O 4.530777 4.239650 6.295573 0.000000 5 N 4.975751 3.365215 6.045174 2.987442 0.000000 6 N 2.561234 5.341799 8.682293 3.077803 4.877887 7 N 5.885702 4.489505 6.301459 2.864044 1.349073 8 N 7.045485 4.507182 5.880585 4.817393 2.186400 9 N 9.345100 12.849313 15.737167 9.506392 11.256234 10 C 3.802521 2.863678 5.661194 1.407507 2.463454 11 C 2.834360 3.114326 6.351534 2.387237 3.818187 12 C 3.569933 2.876334 6.369410 2.406403 1.450939 13 C 4.990438 2.363621 4.129372 2.416692 2.826755 14 C 3.953124 4.137464 6.363066 2.816675 5.008021 15 C 1.744473 4.162502 7.821069 2.981007 4.309394 16 C 5.225819 1.351358 3.585427 3.726012 3.282515 17 C 6.219886 3.611906 3.610862 2.754473 3.633047 18 C 2.534955 6.261681 9.942964 4.323404 5.697840 19 C 6.537336 2.337023 2.342722 4.862739 4.317561 20 C 7.374204 4.107456 2.352176 4.144208 4.592566 21 C 5.820748 3.389038 5.775503 4.225156 1.341385 22 C 1.715217 6.012954 10.130357 5.046706 5.833828 23 C 7.481103 3.588160 1.340464 4.991878 4.852113 24 C 3.980968 7.643098 11.097079 5.128704 6.702811 25 C 7.009253 5.000053 6.173335 4.079720 2.086803 26 C 4.698244 8.733471 12.402020 6.498169 7.845029 27 C 4.972983 8.059269 11.025339 4.852685 6.795211 28 C 6.073532 10.008681 13.503759 7.428561 8.890170 29 C 6.290371 9.424226 12.245795 6.035276 7.975834 30 C 6.755829 10.317472 13.431751 7.228522 8.947149 31 C 8.189495 11.716416 14.696811 8.467699 10.209169 32 H 2.789257 2.387607 6.069624 3.304503 4.041601 33 H 3.266066 3.868811 7.410722 2.536899 2.078901 34 H 3.218269 2.282885 6.428937 3.350315 2.061191 35 H 4.400734 4.967887 6.900630 2.509860 5.192263 36 H 4.818384 3.950782 5.428153 3.122473 5.134169 37 H 3.891542 4.674706 7.063031 3.837434 5.915724 38 H 5.159524 4.537283 6.319383 0.973350 2.547302 39 H 6.419174 4.489492 4.494617 2.348395 3.908827 40 H 6.954888 2.580168 2.608439 5.832431 4.986918 41 H 8.326447 5.190380 2.590350 4.773605 5.422976 42 H 5.678591 2.971287 5.834017 4.872686 2.128557 43 H 2.451320 6.819985 11.090716 6.078801 6.631683 44 H 7.964977 5.999122 6.591411 4.682879 3.127576 45 H 4.423837 8.706750 12.639712 6.987881 8.074182 46 H 4.905135 7.435446 10.098987 3.924628 6.123474 47 H 6.774302 10.870452 14.500227 8.468466 9.802977 48 H 7.116547 9.901852 12.364740 6.203305 8.291523 6 7 8 9 10 6 N 0.000000 7 N 5.225884 0.000000 8 N 7.050971 2.253730 0.000000 9 N 7.614984 10.962707 13.054652 0.000000 10 C 3.213164 2.969880 4.411975 10.375850 0.000000 11 C 2.488390 4.469021 5.834466 10.047298 1.555553 12 C 3.592400 2.427822 3.601621 10.462447 1.547729 13 C 4.647825 3.293991 4.151055 11.798481 1.531823 14 C 2.992646 5.403304 6.895923 10.063484 2.546875 15 C 1.296411 4.946100 6.476982 8.869557 2.534520 16 C 5.515017 4.082987 4.243948 12.912441 2.561571 17 C 5.450014 3.618421 4.524789 12.160276 2.551367 18 C 1.380677 6.099513 7.854584 6.862604 4.405376 19 C 6.840355 4.972995 4.703135 14.202090 3.854630 20 C 6.787281 4.587325 4.959190 13.510416 3.842505 21 C 6.102776 2.198893 1.322927 12.521174 3.526176 22 C 2.315838 6.493844 7.949730 7.761668 4.760350 23 C 7.360941 5.157732 5.021892 14.446142 4.320736 24 C 2.460718 6.876613 8.793760 5.387720 5.527527 25 C 6.533288 1.321987 1.355549 12.115422 4.072713 26 C 3.739939 8.074363 9.904394 4.831551 6.815878 27 C 2.842283 6.701522 8.799463 4.832192 5.590240 28 C 4.878189 8.967288 10.885954 3.509129 7.921992 29 C 4.226581 7.749240 9.887767 3.508720 6.891372 30 C 5.071181 8.820916 10.877418 2.595980 7.953441 31 C 6.475105 9.980699 12.062971 1.158064 9.283671 32 H 3.328744 4.933566 5.913527 10.941455 2.140781 33 H 3.036780 2.721228 4.204790 9.492276 2.159784 34 H 3.998595 3.302576 3.914427 11.070299 2.200622 35 H 2.752492 5.337584 7.093731 9.273274 2.810083 36 H 4.032736 5.492445 6.787008 11.026158 2.769338 37 H 3.215033 6.409256 7.848675 10.085200 3.494375 38 H 3.798843 2.054865 4.152311 9.743714 1.936768 39 H 5.212542 3.575180 4.906156 11.446186 2.725265 40 H 7.583435 5.777019 5.185574 15.052845 4.715122 41 H 7.523150 5.201532 5.603358 13.908878 4.717988 42 H 6.402594 3.226333 2.155260 13.077065 3.916672 43 H 3.358765 7.324500 8.677498 7.724791 5.770808 44 H 7.266234 2.101917 2.151048 12.364459 4.910834 45 H 4.092571 8.464786 10.136966 5.635980 7.100518 46 H 2.470133 5.936667 8.096409 5.651319 4.807458 47 H 5.842892 9.923984 11.780530 3.489068 8.902926 48 H 4.861856 7.898123 10.099469 3.487737 7.226033 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530107 0.000000 14 C 1.530760 3.902340 3.059510 0.000000 15 C 1.507560 2.889859 3.861830 2.489957 0.000000 16 C 3.167080 3.065027 1.393661 3.839893 4.494285 17 C 3.548898 3.660672 1.395495 3.583535 4.888896 18 C 3.671030 4.426083 5.880673 4.269962 2.216375 19 C 4.441248 4.372684 2.449622 4.853307 5.829665 20 C 4.723403 4.816128 2.436818 4.643007 6.145141 21 C 4.797935 2.527898 3.431165 6.002839 5.394399 22 C 3.914093 4.506869 6.162549 4.777026 2.434704 23 C 5.056936 5.074037 2.788912 5.161384 6.512911 24 C 4.940221 5.573993 7.020012 5.312578 3.585404 25 C 5.598246 3.473944 4.010386 6.516025 6.180356 26 C 6.159378 6.719161 8.317388 6.569561 4.720265 27 C 5.225674 5.826577 7.025384 5.365115 4.128030 28 C 7.354589 7.858965 9.422857 7.643901 5.971500 29 C 6.589079 7.108393 8.299669 6.632207 5.513669 30 C 7.537819 8.027544 9.414133 7.669830 6.301561 31 C 8.921740 9.365581 10.722734 8.981846 7.721682 32 H 1.094982 2.806169 2.643849 2.158785 2.117140 33 H 2.859317 1.092719 3.455255 4.190205 2.642771 34 H 2.721739 1.089870 2.897504 4.203614 3.034251 35 H 2.160695 4.172807 3.509385 1.090494 2.738305 36 H 2.170084 4.239825 2.690717 1.092343 3.443631 37 H 2.162210 4.697341 4.009981 1.092015 2.722318 38 H 3.227618 2.450269 2.685508 3.766781 3.750377 39 H 3.735674 3.917085 2.133653 3.578364 4.908651 40 H 5.159243 5.044455 3.426079 5.644735 6.480125 41 H 5.604439 5.735426 3.423563 5.339639 6.999263 42 H 4.942123 2.860751 3.752264 6.229746 5.529378 43 H 4.948823 5.364565 7.159269 5.825706 3.494256 44 H 6.457681 4.457044 4.797587 7.243215 7.037838 45 H 6.334161 6.888885 8.583805 6.863601 4.839091 46 H 4.581571 5.217853 6.174405 4.623669 3.728506 47 H 8.291674 8.766787 10.410585 8.612627 6.866393 48 H 7.060888 7.545721 8.551017 6.972846 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634788 6.767555 0.000000 19 C 1.383907 2.789598 7.992104 0.000000 20 C 2.756228 1.392130 8.107005 2.428115 0.000000 21 C 3.402583 4.184822 6.871107 4.129528 4.804587 22 C 6.652773 7.247261 1.368388 8.008439 8.521727 23 C 2.362364 2.386022 8.617320 1.386672 1.385383 24 C 7.911415 7.745870 1.475047 9.258598 9.117023 25 C 4.534745 4.152834 7.385261 5.131161 4.785186 26 C 9.126274 9.106655 2.508025 10.487712 10.473741 27 C 8.100026 7.516486 2.484482 9.396016 8.888718 28 C 10.322358 10.101143 3.778898 11.675174 11.479552 29 C 9.423562 8.688057 3.763900 10.701178 10.047556 30 C 10.454805 9.913665 4.266649 11.771453 11.286278 31 C 11.808816 11.139376 5.704549 13.109996 12.500590 32 H 2.766073 3.847371 4.314957 3.986236 4.812361 33 H 4.123165 4.470963 3.661042 5.449162 5.722543 34 H 2.941940 4.209911 4.682419 4.229710 5.209674 35 H 4.550414 3.773939 4.072067 5.566379 4.932693 36 H 3.379788 2.959416 5.335494 4.154840 3.803474 37 H 4.573603 4.590058 4.289787 5.531340 5.540835 38 H 3.962460 2.850669 4.918414 5.012233 4.164728 39 H 3.355144 1.083636 6.547193 3.873198 2.148269 40 H 2.153577 3.872235 8.656962 1.082684 3.413447 41 H 3.839270 2.167378 8.869551 3.400619 1.083205 42 H 3.336119 4.693422 7.096439 3.997983 5.204644 43 H 7.568402 8.282366 2.213758 8.915586 9.545278 44 H 5.408980 4.672081 8.125681 5.877831 5.187677 45 H 9.249610 9.498255 2.735427 10.614461 10.840274 46 H 7.331525 6.551541 2.673655 8.582548 7.912732 47 H 11.258281 11.134483 4.655109 12.620061 12.511597 48 H 9.762797 8.771990 4.633950 10.984689 10.096519 21 22 23 24 25 21 C 0.000000 22 C 6.838826 0.000000 23 C 4.756357 8.826564 0.000000 24 C 7.936011 2.536608 9.768552 0.000000 25 C 2.091640 7.702880 5.217575 8.164018 0.000000 26 C 9.019683 3.022338 11.072350 1.401398 9.329287 27 C 8.102266 3.766835 9.714420 1.400883 7.982282 28 C 10.096287 4.404155 12.175170 2.421991 10.203780 29 C 9.283267 4.948129 10.949260 2.422093 8.983975 30 C 10.214435 5.202876 12.118755 2.791739 10.046024 31 C 11.476912 6.616594 13.395760 4.229655 11.165158 32 H 4.769632 4.230354 4.839230 5.697246 5.924814 33 H 3.245569 3.817831 6.101948 4.694205 3.888759 34 H 2.642642 4.446247 5.187799 5.973838 4.134749 35 H 6.321456 4.870491 5.692953 4.864233 6.511038 36 H 5.984227 5.798385 4.301770 6.375704 6.461938 37 H 6.875015 4.677479 5.930367 5.330645 7.535828 38 H 3.770714 5.622556 5.056358 5.623918 3.250704 39 H 4.679881 7.217277 3.372181 7.354269 4.237034 40 H 4.581930 8.525242 2.163095 9.987349 5.830081 41 H 5.641170 9.388979 2.141594 9.781047 5.299091 42 H 1.081186 6.863273 4.882202 8.275381 3.152559 43 H 7.558700 1.079931 9.797263 2.941662 8.489018 44 H 3.136003 8.552048 5.751024 8.775877 1.080514 45 H 9.163891 2.726648 11.317428 2.162044 9.695378 46 H 7.457139 4.031385 8.803722 2.146765 7.220795 47 H 10.970556 5.067832 13.169757 3.406303 11.140375 48 H 9.612666 5.890394 11.101019 3.406752 9.088472 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455116 1.437916 32 H 6.805413 6.152852 8.075669 7.531879 8.391884 33 H 5.793988 4.974094 6.893742 6.218499 7.075135 34 H 7.004497 6.441843 8.237061 7.763192 8.570233 35 H 6.184699 4.663333 7.125240 5.846746 6.979246 36 H 7.651413 6.350099 8.709228 7.585742 8.679465 37 H 6.461341 5.534568 7.555023 6.775350 7.690651 38 H 6.962702 5.268640 7.825763 6.358757 7.562023 39 H 8.745060 6.945762 9.631618 8.025405 9.311096 40 H 11.158256 10.231465 12.394081 11.563463 12.578627 41 H 11.162321 9.422282 12.094405 10.502056 11.793515 42 H 9.289306 8.602920 10.445491 9.838583 10.693899 43 H 2.915832 4.304335 4.246506 5.302464 5.276732 44 H 9.947875 8.450156 10.721569 9.342933 10.443902 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400838 3.328651 0.000000 34 H 9.948969 2.561719 1.782501 0.000000 35 H 8.227824 3.061641 4.270757 4.700129 0.000000 36 H 9.964085 2.502123 4.748387 4.521416 1.777446 37 H 9.003248 2.487970 4.909423 4.831387 1.774742 38 H 8.742593 4.038741 2.568716 3.507328 3.451264 39 H 10.468089 4.301961 4.513868 4.670638 3.444757 40 H 13.943665 4.520844 6.127503 4.696108 6.452365 41 H 12.943691 5.786648 6.577088 6.217056 5.483989 42 H 12.003054 4.678365 3.636211 2.534516 6.707300 43 H 6.618762 5.166375 4.632647 5.208085 5.933092 44 H 11.474955 6.864967 4.778417 5.186552 7.124935 45 H 4.587305 6.825601 5.997897 7.008181 6.640113 46 H 4.600529 5.593201 4.470964 5.942207 3.822962 47 H 2.674481 8.950906 7.788151 9.076931 8.139955 48 H 2.673191 8.068385 6.704421 8.303184 6.075077 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964539 4.801584 0.000000 39 H 3.097223 4.633693 2.389004 0.000000 40 H 4.973690 6.199879 5.988076 4.955817 0.000000 41 H 4.461150 6.230696 4.723859 2.501633 4.297754 42 H 6.204752 6.991340 4.582084 5.345838 4.213165 43 H 6.842569 5.654550 6.600915 8.272236 9.366284 44 H 7.148834 8.296940 3.767688 4.597760 6.605428 45 H 7.951038 6.661115 7.482466 9.248825 11.197197 46 H 5.534208 4.945364 4.347684 5.924001 9.469617 47 H 9.689434 8.460521 8.859894 10.691170 13.301849 48 H 7.841331 7.199077 6.451513 8.004080 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127411 0.000000 43 H 10.431396 7.514645 0.000000 44 H 5.501790 4.169017 9.341499 0.000000 45 H 11.600504 9.311798 2.266638 10.393272 0.000000 46 H 8.400475 8.025105 4.774358 7.657032 4.295509 47 H 13.147507 11.272976 4.702307 11.668675 2.461119 48 H 10.446408 10.258435 6.322363 9.332970 4.959565 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894092 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909128657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000002 -0.000002 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2286 1739. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000539 -0.000003136 -0.000002040 2 9 0.000000429 -0.000002421 -0.000000145 3 9 -0.000000336 0.000001283 0.000000706 4 8 -0.000000274 0.000001446 0.000000670 5 7 -0.000000202 -0.000001101 0.000002652 6 7 0.000000548 -0.000000175 -0.000001391 7 7 -0.000000280 0.000000019 0.000003638 8 7 0.000000028 -0.000001201 0.000005215 9 7 -0.000000348 0.000002834 -0.000001313 10 6 0.000000185 -0.000000099 0.000000405 11 6 0.000000049 -0.000000300 -0.000001491 12 6 0.000000366 -0.000001272 0.000001522 13 6 -0.000000333 0.000000380 0.000000342 14 6 -0.000000090 0.000000882 -0.000002809 15 6 0.000000127 -0.000001111 -0.000001597 16 6 0.000000268 -0.000000899 0.000000435 17 6 -0.000000550 0.000001950 0.000000621 18 6 0.000000462 -0.000001025 -0.000001728 19 6 0.000000032 -0.000000579 0.000000180 20 6 -0.000000557 0.000002251 0.000000842 21 6 0.000000378 -0.000002047 0.000004355 22 6 0.000000934 -0.000002762 -0.000002189 23 6 -0.000000165 0.000000983 0.000000593 24 6 -0.000000019 -0.000000342 -0.000001654 25 6 -0.000000238 0.000000092 0.000005620 26 6 0.000000219 -0.000001134 -0.000002144 27 6 -0.000000276 0.000001276 -0.000000997 28 6 0.000000204 -0.000000298 -0.000001894 29 6 -0.000000402 0.000002033 -0.000000866 30 6 0.000000035 0.000001362 -0.000001573 31 6 -0.000000678 0.000001950 -0.000001155 32 1 0.000000422 -0.000001410 -0.000001927 33 1 0.000000171 -0.000001392 0.000001655 34 1 0.000000419 -0.000002673 0.000001024 35 1 -0.000000237 0.000002058 -0.000002422 36 1 -0.000000133 0.000001469 -0.000002656 37 1 0.000000121 0.000000695 -0.000004020 38 1 -0.000000443 0.000001600 0.000001884 39 1 -0.000000619 0.000002861 0.000000896 40 1 0.000000366 -0.000001593 0.000000194 41 1 -0.000000813 0.000003470 0.000001088 42 1 0.000000320 -0.000003168 0.000003577 43 1 0.000000952 -0.000003699 -0.000002162 44 1 -0.000000596 0.000000993 0.000006240 45 1 0.000000662 -0.000002403 -0.000002492 46 1 -0.000000325 0.000001952 -0.000000776 47 1 0.000000372 -0.000000999 -0.000002293 48 1 -0.000000694 0.000003399 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000079 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 3.32D-11 DEPred=-5.00D-11 R=-6.63D-01 Trust test=-6.63D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-8.60015361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981760D-03 Quartic linear search produced a step of -0.73611. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 -0.00000 0.00000 -0.00000 3.29658 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 -0.00000 -0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 -0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 -0.00000 -0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 0.00000 2.44986 R11 2.60910 -0.00000 -0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 -0.00000 -0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 -0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 -0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63364 0.00000 -0.00000 0.00000 -0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 -0.00000 0.00000 -0.00000 2.58588 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87571 0.00000 -0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79211 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 -0.00000 0.00000 -0.00000 1.92116 A13 1.91112 0.00000 -0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 -0.00000 0.00000 -0.00000 1.94888 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 -0.00000 -0.00000 1.92110 A19 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A20 1.88188 -0.00000 -0.00000 0.00000 0.00000 1.88188 A21 1.92741 0.00000 0.00000 -0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 0.00000 -0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 -0.00000 0.00000 0.00000 1.89427 A25 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 -0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91806 -0.00000 -0.00000 0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91858 -0.00000 -0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 -0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 -0.00000 0.00000 2.18062 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A41 2.15988 -0.00000 -0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A45 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 -0.00000 0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 -0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 -0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A55 2.13966 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 -0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 -0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 -0.00000 0.00000 2.13470 A63 2.11784 -0.00000 -0.00000 0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A65 2.07985 0.00000 -0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 -0.00000 0.00000 2.00081 A67 2.12477 -0.00000 -0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 -0.00000 0.00000 0.00000 2.07690 A72 2.10578 -0.00000 -0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A74 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 -0.00000 0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 -0.00000 0.00000 2.10242 A77 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A79 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 -0.00000 0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 -0.00000 0.00000 -0.00000 3.12666 D5 -2.90086 0.00000 -0.00001 -0.00000 -0.00001 -2.90087 D6 -0.82199 -0.00000 -0.00001 -0.00000 -0.00001 -0.82200 D7 1.30000 -0.00000 -0.00001 -0.00000 -0.00001 1.29999 D8 3.02896 0.00000 0.00002 0.00001 0.00003 3.02899 D9 0.01396 0.00000 -0.00000 -0.00000 -0.00000 0.01396 D10 -1.01978 0.00000 0.00002 0.00000 0.00002 -1.01975 D11 1.05769 0.00000 0.00002 0.00000 0.00003 1.05771 D12 3.12695 0.00000 0.00002 0.00000 0.00003 3.12697 D13 1.96666 0.00000 0.00005 0.00001 0.00006 1.96672 D14 -2.23906 0.00000 0.00005 0.00002 0.00006 -2.23900 D15 -0.16980 0.00000 0.00005 0.00002 0.00006 -0.16974 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 -0.00000 -0.00000 -0.00000 -0.00000 3.12909 D18 -3.01909 -0.00000 -0.00002 -0.00001 -0.00003 -3.01911 D19 0.12978 -0.00000 -0.00002 -0.00001 -0.00003 0.12974 D20 -0.00441 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 -0.00000 -0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 0.00001 -0.00000 0.00001 -0.92972 D31 1.22382 0.00000 0.00001 -0.00000 0.00001 1.22382 D32 -3.00989 -0.00000 0.00001 -0.00000 0.00001 -3.00989 D33 -2.99582 0.00000 0.00001 -0.00000 0.00001 -2.99581 D34 -0.84228 0.00000 0.00001 -0.00001 0.00001 -0.84227 D35 1.20720 0.00000 0.00001 -0.00000 0.00001 1.20721 D36 1.16422 0.00000 0.00001 -0.00000 0.00001 1.16423 D37 -2.96543 0.00000 0.00001 -0.00000 0.00001 -2.96542 D38 -0.91595 0.00000 0.00001 -0.00000 0.00001 -0.91594 D39 1.29037 -0.00000 0.00000 -0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 -0.00000 -0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 -0.00000 -0.00000 -2.90139 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 -0.00000 -0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83218 -0.00000 0.00000 -0.00000 0.00000 -0.83217 D46 -2.91260 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25926 0.00000 0.00000 -0.00000 -0.00000 1.25925 D48 -3.04299 0.00000 0.00001 -0.00000 0.00001 -3.04299 D49 0.09973 0.00000 0.00001 0.00000 0.00001 0.09974 D50 1.18182 -0.00000 0.00001 -0.00000 0.00001 1.18182 D51 -1.95864 -0.00000 0.00001 0.00000 0.00001 -1.95863 D52 -0.93701 0.00000 0.00001 0.00000 0.00001 -0.93700 D53 2.20572 0.00000 0.00001 0.00000 0.00001 2.20573 D54 1.10590 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D60 -3.12913 0.00000 0.00000 0.00000 0.00000 -3.12913 D61 1.05287 0.00000 0.00000 0.00000 0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 0.00000 0.00000 -1.03935 D63 1.86188 -0.00000 0.00001 -0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00001 -0.00001 0.00000 -1.28326 D65 -2.25645 -0.00000 0.00001 -0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00001 -0.00001 0.00000 0.88159 D67 -0.17300 0.00000 0.00001 -0.00000 0.00000 -0.17300 D68 2.96503 0.00000 0.00001 -0.00001 0.00000 2.96504 D69 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D70 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 0.00000 -0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 0.00000 -0.00000 -0.00000 -0.00000 0.00773 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D88 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00710 D89 -2.95749 -0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18416 0.00000 0.00001 0.00000 0.00001 0.18417 D91 0.19219 0.00000 0.00001 0.00000 0.00001 0.19220 D92 -2.94935 0.00000 0.00001 0.00000 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 0.00000 0.00000 -0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 -0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D106 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 -0.00000 -0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 -0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D118 -3.13942 -0.00000 -0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D120 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.864169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758481 -1.549765 2.613158 2 9 0 -3.555810 -0.925776 1.739881 3 9 0 -6.938349 -0.987084 -1.492567 4 8 0 -0.783353 0.307720 -1.220966 5 7 0 -2.204896 2.004744 0.785061 6 7 0 1.569473 -1.036499 0.238549 7 7 0 -1.995524 2.742857 -0.324602 8 7 0 -3.831060 3.466088 0.764912 9 7 0 8.697610 0.778771 -1.731843 10 6 0 -1.506806 -0.179097 -0.116113 11 6 0 -0.867423 -1.537311 0.291547 12 6 0 -1.388678 0.834272 1.047756 13 6 0 -2.976217 -0.397397 -0.489826 14 6 0 -0.783722 -2.490941 -0.902945 15 6 0 0.499033 -1.348826 0.899830 16 6 0 -3.934697 -0.765129 0.452711 17 6 0 -3.419990 -0.236718 -1.803087 18 6 0 2.669533 -0.932275 1.066361 19 6 0 -5.270005 -0.969424 0.152019 20 6 0 -4.751627 -0.432645 -2.158586 21 6 0 -3.307936 2.438379 1.413212 22 6 0 2.416823 -1.173161 2.389462 23 6 0 -5.651475 -0.795739 -1.169787 24 6 0 3.974365 -0.574136 0.479067 25 6 0 -2.994510 3.608090 -0.292221 26 6 0 5.158474 -0.666106 1.222939 27 6 0 4.034981 -0.132612 -0.849035 28 6 0 6.375835 -0.316999 0.660360 29 6 0 5.247866 0.217505 -1.423045 30 6 0 6.421637 0.126957 -0.666855 31 6 0 7.682355 0.487990 -1.256640 32 1 0 -1.519060 -1.968847 1.058446 33 1 0 -0.344507 1.144794 1.133304 34 1 0 -1.720164 0.407368 1.994164 35 1 0 -0.125935 -2.073298 -1.665878 36 1 0 -1.773971 -2.651230 -1.335296 37 1 0 -0.383418 -3.454982 -0.582199 38 1 0 -1.027235 1.242331 -1.341111 39 1 0 -2.694795 0.040878 -2.558930 40 1 0 -5.980316 -1.250637 0.919211 41 1 0 -5.092950 -0.308931 -3.179138 42 1 0 -3.676123 1.985248 2.323198 43 1 0 3.096203 -1.142903 3.228377 44 1 0 -3.115941 4.364881 -1.053819 45 1 0 5.135631 -1.024041 2.246404 46 1 0 3.118269 -0.065522 -1.422777 47 1 0 7.289907 -0.391379 1.238464 48 1 0 5.291617 0.561352 -2.450347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445794 0.000000 3 F 8.741554 4.679107 0.000000 4 O 4.530785 4.239651 6.295574 0.000000 5 N 4.975749 3.365204 6.045179 2.987444 0.000000 6 N 2.561234 5.341796 8.682294 3.077808 4.877879 7 N 5.885709 4.489482 6.301437 2.864039 1.349073 8 N 7.045472 4.507193 5.880662 4.817418 2.186399 9 N 9.345099 12.849305 15.737175 9.506395 11.256218 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834360 3.114333 6.351531 2.387238 3.818186 12 C 3.569931 2.876328 6.369413 2.406403 1.450939 13 C 4.990434 2.363622 4.129371 2.416693 2.826757 14 C 3.953123 4.137480 6.363070 2.816672 5.008022 15 C 1.744472 4.162501 7.821065 2.981012 4.309389 16 C 5.225811 1.351358 3.585428 3.726013 3.282509 17 C 6.219882 3.611906 3.610861 2.754475 3.633058 18 C 2.534955 6.261675 9.942963 4.323411 5.697831 19 C 6.537327 2.337022 2.342722 4.862739 4.317559 20 C 7.374197 4.107457 2.352176 4.144209 4.592577 21 C 5.820731 3.389055 5.775573 4.225178 1.341384 22 C 1.715217 6.012945 10.130351 5.046714 5.833821 23 C 7.481094 3.588159 1.340464 4.991878 4.852117 24 C 3.980968 7.643091 11.097080 5.128710 6.702800 25 C 7.009253 5.000043 6.173355 4.079733 2.086802 26 C 4.698244 8.733464 12.402020 6.498178 7.845023 27 C 4.972983 8.059262 11.025344 4.852687 6.795191 28 C 6.073532 10.008673 13.503762 7.428569 8.890162 29 C 6.290370 9.424219 12.245803 6.035278 7.975814 30 C 6.755829 10.317465 13.431757 7.228527 8.947135 31 C 8.189495 11.716409 14.696819 8.467703 10.209154 32 H 2.789256 2.387615 6.069614 3.304503 4.041601 33 H 3.266068 3.868806 7.410725 2.536901 2.078902 34 H 3.218261 2.282877 6.428937 3.350314 2.061190 35 H 4.400731 4.967902 6.900643 2.509858 5.192264 36 H 4.818385 3.950804 5.428159 3.122464 5.134170 37 H 3.891541 4.674720 7.063031 3.837433 5.915724 38 H 5.159537 4.537278 6.319374 0.973350 2.547306 39 H 6.419170 4.489492 4.494617 2.348395 3.908842 40 H 6.954877 2.580167 2.608440 5.832431 4.986912 41 H 8.326440 5.190380 2.590350 4.773607 5.422990 42 H 5.678565 2.971329 5.834118 4.872712 2.128557 43 H 2.451321 6.819974 11.090709 6.078809 6.631676 44 H 7.964980 5.999108 6.591421 4.682890 3.127575 45 H 4.423837 8.706742 12.639709 6.987890 8.074181 46 H 4.905134 7.435440 10.098995 3.924626 6.123449 47 H 6.774302 10.870445 14.500229 8.468475 9.802972 48 H 7.116546 9.901845 12.364751 6.203303 8.291499 6 7 8 9 10 6 N 0.000000 7 N 5.225885 0.000000 8 N 7.050965 2.253730 0.000000 9 N 7.614984 10.962713 13.054617 0.000000 10 C 3.213163 2.969870 4.411999 10.375847 0.000000 11 C 2.488390 4.469015 5.834486 10.047298 1.555552 12 C 3.592390 2.427823 3.601622 10.462431 1.547728 13 C 4.647825 3.293971 4.151101 11.798483 1.531824 14 C 2.992648 5.403294 6.895956 10.063486 2.546876 15 C 1.296412 4.946101 6.476983 8.869556 2.534520 16 C 5.515016 4.082961 4.243985 12.912439 2.561572 17 C 5.450016 3.618409 4.524861 12.160284 2.551367 18 C 1.380677 6.099519 7.854565 6.862604 4.405375 19 C 6.840355 4.972969 4.703187 14.202091 3.854631 20 C 6.787283 4.587310 4.959274 13.510426 3.842506 21 C 6.102765 2.198893 1.322927 12.521135 3.526200 22 C 2.315838 6.493854 7.949706 7.761667 4.760350 23 C 7.360942 5.157710 5.021966 14.446149 4.320736 24 C 2.460718 6.876620 8.793735 5.387719 5.527525 25 C 6.533289 1.321987 1.355548 12.115412 4.072722 26 C 3.739938 8.074379 9.904369 4.831552 6.815877 27 C 2.842284 6.701518 8.799436 4.832192 5.590236 28 C 4.878188 8.967303 10.885926 3.509129 7.921992 29 C 4.226582 7.749237 9.887737 3.508719 6.891368 30 C 5.071181 8.820922 10.877387 2.595980 7.953439 31 C 6.475105 9.980705 12.062938 1.158064 9.283668 32 H 3.328744 4.933558 5.913546 10.941456 2.140781 33 H 3.036766 2.721240 4.204779 9.492256 2.159784 34 H 3.998581 3.302576 3.914423 11.070279 2.200620 35 H 2.752491 5.337577 7.093764 9.273273 2.810084 36 H 4.032737 5.492427 6.787052 11.026158 2.769337 37 H 3.215038 6.409247 7.848704 10.085208 3.494375 38 H 3.798853 2.054861 4.152333 9.743724 1.936767 39 H 5.212543 3.575177 4.906229 11.446197 2.725264 40 H 7.583434 5.776991 5.185615 15.052843 4.715123 41 H 7.523152 5.201522 5.603452 13.908892 4.717988 42 H 6.402577 3.226334 2.155260 13.077010 3.916703 43 H 3.358764 7.324512 8.677467 7.724789 5.770808 44 H 7.266239 2.101917 2.151048 12.364460 4.910840 45 H 4.092568 8.464807 10.136943 5.635981 7.100520 46 H 2.470135 5.936653 8.096383 5.651318 4.807451 47 H 5.842890 9.924003 11.780501 3.489069 8.902926 48 H 4.861856 7.898113 10.099437 3.487736 7.226028 11 12 13 14 15 11 C 0.000000 12 C 2.543220 0.000000 13 C 2.521301 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065025 1.393661 3.839905 4.494283 17 C 3.548892 3.660676 1.395495 3.583530 4.888894 18 C 3.671031 4.426073 5.880672 4.269963 2.216375 19 C 4.441249 4.372684 2.449622 4.853318 5.829663 20 C 4.723397 4.816133 2.436818 4.643004 6.145138 21 C 4.797953 2.527898 3.431213 6.002869 5.394395 22 C 3.914093 4.506862 6.162547 4.777026 2.434704 23 C 5.056934 5.074039 2.788912 5.161388 6.512908 24 C 4.940221 5.573980 7.020013 5.312579 3.585404 25 C 5.598253 3.473945 4.010400 6.516037 6.180359 26 C 6.159377 6.719153 8.317389 6.569559 4.720264 27 C 5.225674 5.826557 7.025385 5.365121 4.128030 28 C 7.354588 7.858954 9.422858 7.643900 5.971500 29 C 6.589079 7.108374 8.299671 6.632212 5.513670 30 C 7.537819 8.027528 9.414135 7.669833 6.301561 31 C 8.921740 9.365565 10.722736 8.981848 7.721682 32 H 1.094982 2.806170 2.643844 2.158786 2.117140 33 H 2.859316 1.092719 3.455257 4.190202 2.642766 34 H 2.721736 1.089870 2.897502 4.203612 3.034241 35 H 2.160695 4.172804 3.509394 1.090494 2.738303 36 H 2.170084 4.239825 2.690721 1.092343 3.443631 37 H 2.162210 4.697340 4.009983 1.092015 2.722319 38 H 3.227619 2.450274 2.685502 3.766776 3.750387 39 H 3.735665 3.917091 2.133652 3.578350 4.908648 40 H 5.159246 5.044453 3.426079 5.644749 6.480122 41 H 5.604432 5.735432 3.423563 5.339631 6.999259 42 H 4.942148 2.860751 3.752329 6.229787 5.529372 43 H 4.948824 5.364559 7.159267 5.825706 3.494257 44 H 6.457687 4.457045 4.797593 7.243225 7.037843 45 H 6.334159 6.888882 8.583805 6.863595 4.839089 46 H 4.581573 5.217828 6.174406 4.623680 3.728507 47 H 8.291673 8.766780 10.410587 8.612623 6.866392 48 H 7.060889 7.545698 8.551019 6.972854 6.151531 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402625 4.184887 6.871082 4.129582 4.804661 22 C 6.652767 7.247260 1.368387 8.008432 8.521724 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911412 7.745874 1.475047 9.258596 9.117027 25 C 4.534746 4.152866 7.385259 5.131166 4.785219 26 C 9.126270 9.106659 2.508024 10.487709 10.473744 27 C 8.100024 7.516491 2.484482 9.396017 8.888725 28 C 10.322355 10.101148 3.778898 11.675173 11.479558 29 C 9.423561 8.688065 3.763899 10.701179 10.047566 30 C 10.454803 9.913672 4.266649 11.771453 11.286286 31 C 11.808814 11.139384 5.704548 13.109997 12.500600 32 H 2.766072 3.847360 4.314957 3.986232 4.812349 33 H 4.123164 4.470968 3.661030 5.449162 5.722548 34 H 2.941935 4.209913 4.682404 4.229707 5.209676 35 H 4.550428 3.773943 4.072064 5.566394 4.932700 36 H 3.379805 2.959405 5.335494 4.154856 3.803467 37 H 4.573612 4.590050 4.289792 5.531347 5.540827 38 H 3.962453 2.850663 4.918428 5.012225 4.164721 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839271 2.167378 8.869553 3.400619 1.083205 42 H 3.336189 4.693502 7.096403 3.998071 5.204739 43 H 7.568394 8.282365 2.213758 8.915577 9.545275 44 H 5.408974 4.672104 8.125684 5.877827 5.187700 45 H 9.249606 9.498258 2.735426 10.614456 10.840275 46 H 7.331523 6.551547 2.673655 8.582549 7.912740 47 H 11.258278 11.134489 4.655109 12.620059 12.511602 48 H 9.762796 8.771999 4.633949 10.984692 10.096530 21 22 23 24 25 21 C 0.000000 22 C 6.838798 0.000000 23 C 4.756425 8.826558 0.000000 24 C 7.935981 2.536607 9.768553 0.000000 25 C 2.091640 7.702876 5.217595 8.164013 0.000000 26 C 9.019652 3.022338 11.072350 1.401398 9.329287 27 C 8.102234 3.766834 9.714425 1.400883 7.982270 28 C 10.096253 4.404155 12.175172 2.421992 10.203778 29 C 9.283232 4.948127 10.949266 2.422092 8.983962 30 C 10.214399 5.202876 12.118760 2.791739 10.046017 31 C 11.476874 6.616594 13.395765 4.229655 11.165150 32 H 4.769652 4.230354 4.839221 5.697246 5.924819 33 H 3.245554 3.817826 6.101951 4.694188 3.888760 34 H 2.642638 4.446234 5.187799 5.973820 4.134747 35 H 6.321484 4.870488 5.692965 4.864231 6.511054 36 H 5.984269 5.798385 4.301776 6.375704 6.461951 37 H 6.875040 4.677481 5.930367 5.330651 7.535839 38 H 3.770733 5.622572 5.056350 5.623932 3.250716 39 H 4.679943 7.217278 3.372181 7.354275 4.237075 40 H 4.581974 8.525232 2.163095 9.987344 5.830080 41 H 5.641247 9.388977 2.141594 9.781053 5.299132 42 H 1.081186 6.863230 4.882300 8.275339 3.152559 43 H 7.558665 1.079931 9.797257 2.941661 8.489012 44 H 3.136003 8.552051 5.751033 8.775880 1.080514 45 H 9.163863 2.726649 11.317426 2.162044 9.695382 46 H 7.457108 4.031383 8.803728 2.146765 7.220778 47 H 10.970522 5.067832 13.169758 3.406303 11.140376 48 H 9.612630 5.890393 11.101027 3.406751 9.088455 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455584 2.455115 1.437916 32 H 6.805413 6.152854 8.075669 7.531880 8.391884 33 H 5.793979 4.974068 6.893730 6.218474 7.075117 34 H 7.004483 6.441820 8.237046 7.763170 8.570214 35 H 6.184693 4.663337 7.125236 5.846750 6.979245 36 H 7.651410 6.350103 8.709226 7.585746 8.679466 37 H 6.461340 5.534582 7.555024 6.775363 7.690659 38 H 6.962720 5.268647 7.825781 6.358763 7.562035 39 H 8.745066 6.945770 9.631626 8.025415 9.311105 40 H 11.158250 10.231463 12.394077 11.563462 12.578625 41 H 11.162327 9.422292 12.094413 10.502069 11.793527 42 H 9.289259 8.602878 10.445440 9.838538 10.693849 43 H 2.915832 4.304333 4.246506 5.302461 5.276731 44 H 9.947884 8.450152 10.721577 9.342929 10.443904 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149121 3.875455 1.084096 3.409443 2.157036 48 H 3.875230 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801107 0.000000 33 H 8.400818 3.328654 0.000000 34 H 9.948949 2.561720 1.782501 0.000000 35 H 8.227823 3.061641 4.270751 4.700125 0.000000 36 H 9.964086 2.502124 4.748384 4.521418 1.777446 37 H 9.003255 2.487970 4.909420 4.831385 1.774742 38 H 8.742604 4.038741 2.568727 3.507331 3.451262 39 H 10.468100 4.301948 4.513875 4.670640 3.444752 40 H 13.943663 4.520843 6.127501 4.696104 6.452382 41 H 12.943705 5.786634 6.577095 6.217059 5.483993 42 H 12.003001 4.678396 3.636189 2.534511 6.707336 43 H 6.618760 5.166375 4.632643 5.208072 5.933089 44 H 11.474956 6.864969 4.778421 5.186550 7.124949 45 H 4.587305 6.825599 5.997896 7.008172 6.640103 46 H 4.600529 5.593203 4.470931 5.942182 3.822972 47 H 2.674482 8.950905 7.788143 9.076919 8.139949 48 H 2.673190 8.068386 6.704391 8.303160 6.075084 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964526 4.801582 0.000000 39 H 3.097199 4.633677 2.389001 0.000000 40 H 4.973710 6.199889 5.988067 4.955817 0.000000 41 H 4.461136 6.230683 4.723854 2.501634 4.297755 42 H 6.204812 6.991376 4.582106 5.345910 4.213246 43 H 6.842570 5.654552 6.600932 8.272237 9.366272 44 H 7.148841 8.296949 3.767698 4.597796 6.605417 45 H 7.951033 6.661109 7.482488 9.248830 11.197189 46 H 5.534216 4.945384 4.347683 5.924008 9.469616 47 H 9.689430 8.460520 8.859913 10.691179 13.301844 48 H 7.841337 7.199093 6.451514 8.004090 11.903516 41 42 43 44 45 41 H 0.000000 42 H 6.127509 0.000000 43 H 10.431394 7.514591 0.000000 44 H 5.501824 4.169017 9.341500 0.000000 45 H 11.600506 9.311752 2.266641 10.393286 0.000000 46 H 8.400486 8.025069 4.774355 7.657021 4.295509 47 H 13.147515 11.272924 4.702307 11.668686 2.461120 48 H 10.446423 10.258391 6.322360 9.332961 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617288 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5900468997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-66136.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 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 370. 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 370. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1623 869. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000806 -0.000003159 -0.000001979 2 9 0.000000492 -0.000002390 -0.000000087 3 9 -0.000000324 0.000001288 0.000000715 4 8 -0.000000380 0.000001376 0.000000722 5 7 0.000000318 -0.000000970 0.000003283 6 7 0.000000210 -0.000000260 -0.000001580 7 7 -0.000000269 0.000000221 0.000004011 8 7 -0.000000056 -0.000001253 0.000005305 9 7 -0.000000528 0.000002776 -0.000001208 10 6 -0.000000059 -0.000000030 0.000000317 11 6 0.000000185 -0.000000399 -0.000001552 12 6 0.000000069 -0.000001457 0.000001398 13 6 -0.000000146 0.000000306 0.000000383 14 6 -0.000000071 0.000001015 -0.000002734 15 6 0.000000315 -0.000001044 -0.000001666 16 6 0.000000170 -0.000000920 0.000000159 17 6 -0.000000440 0.000001986 0.000000765 18 6 0.000000351 -0.000001091 -0.000001695 19 6 0.000000155 -0.000000583 0.000000308 20 6 -0.000000557 0.000002257 0.000000806 21 6 0.000000041 -0.000002108 0.000003789 22 6 0.000000739 -0.000002790 -0.000002017 23 6 -0.000000247 0.000000973 0.000000617 24 6 0.000000125 -0.000000308 -0.000001666 25 6 -0.000000363 0.000000097 0.000005322 26 6 0.000000322 -0.000001129 -0.000002066 27 6 -0.000000230 0.000001282 -0.000001086 28 6 0.000000204 -0.000000358 -0.000001911 29 6 -0.000000478 0.000002107 -0.000001019 30 6 -0.000000186 0.000001278 -0.000001378 31 6 -0.000000259 0.000002081 -0.000001361 32 1 0.000000456 -0.000001436 -0.000001883 33 1 0.000000198 -0.000001432 0.000001498 34 1 0.000000541 -0.000002554 0.000001086 35 1 -0.000000278 0.000002014 -0.000002409 36 1 -0.000000144 0.000001462 -0.000002662 37 1 0.000000118 0.000000664 -0.000004024 38 1 -0.000000397 0.000001566 0.000001918 39 1 -0.000000674 0.000002883 0.000000846 40 1 0.000000330 -0.000001591 0.000000142 41 1 -0.000000808 0.000003477 0.000001054 42 1 0.000000457 -0.000003129 0.000003545 43 1 0.000000914 -0.000003724 -0.000002109 44 1 -0.000000614 0.000001026 0.000006256 45 1 0.000000663 -0.000002371 -0.000002488 46 1 -0.000000359 0.000001950 -0.000000784 47 1 0.000000365 -0.000000978 -0.000002278 48 1 -0.000000679 0.000003380 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000026 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -4.09D-11 DEPred=-2.86D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.76841853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29658 R2 3.24129 -0.00000 0.00000 -0.00000 -0.00000 3.24129 R3 2.55370 -0.00000 0.00000 0.00000 0.00000 2.55370 R4 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R5 2.65980 -0.00000 0.00000 -0.00000 -0.00000 2.65980 R6 1.83937 0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.74188 -0.00000 0.00000 -0.00000 -0.00000 2.74188 R9 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R10 2.44986 0.00000 0.00000 -0.00000 -0.00000 2.44986 R11 2.60910 -0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49997 -0.00000 0.00000 -0.00000 -0.00000 2.49997 R14 2.56161 -0.00000 0.00000 0.00000 0.00000 2.56162 R15 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 R16 2.93957 0.00000 0.00000 0.00000 0.00000 2.93957 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84887 0.00000 0.00000 -0.00000 -0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 -0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R30 2.63074 0.00000 0.00000 0.00000 0.00000 2.63074 R31 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 0.00000 0.00000 0.00000 0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 0.00000 0.00000 0.00000 0.00000 2.71727 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A3 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A4 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A5 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 A6 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79211 -0.00000 0.00000 -0.00000 -0.00000 1.79211 A9 1.87176 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A14 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A22 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A23 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A26 1.91130 0.00000 0.00000 0.00000 0.00000 1.91131 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A33 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A34 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A35 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A42 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A43 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 A44 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A45 2.00347 0.00000 0.00000 -0.00000 -0.00000 2.00347 A46 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A47 2.20320 -0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 A49 2.11461 -0.00000 0.00000 0.00000 0.00000 2.11461 A50 2.12646 -0.00000 0.00000 -0.00000 -0.00000 2.12646 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 0.00000 0.00000 -0.00000 -0.00000 2.12461 A53 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A54 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A55 2.13967 0.00000 0.00000 -0.00000 -0.00000 2.13967 A56 2.21852 -0.00000 0.00000 0.00000 0.00000 2.21852 A57 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A58 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A59 2.25235 -0.00000 0.00000 0.00000 0.00000 2.25235 A60 2.06662 0.00000 0.00000 -0.00000 -0.00000 2.06662 A61 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A62 2.13470 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 0.00000 0.00000 -0.00000 -0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A71 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A72 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A73 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A79 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A84 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 -0.00000 0.00000 -0.00000 -0.00000 3.12666 D5 -2.90087 0.00000 0.00000 0.00001 0.00001 -2.90086 D6 -0.82200 0.00000 0.00000 0.00001 0.00001 -0.82199 D7 1.29999 -0.00000 0.00000 0.00001 0.00001 1.30000 D8 3.02899 -0.00000 0.00000 -0.00001 -0.00001 3.02898 D9 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D10 -1.01975 -0.00000 0.00000 -0.00001 -0.00001 -1.01977 D11 1.05771 -0.00000 0.00000 -0.00001 -0.00001 1.05770 D12 3.12697 -0.00000 0.00000 -0.00001 -0.00001 3.12696 D13 1.96672 -0.00000 0.00000 -0.00003 -0.00003 1.96669 D14 -2.23900 -0.00000 0.00000 -0.00003 -0.00003 -2.23903 D15 -0.16974 -0.00000 0.00000 -0.00003 -0.00003 -0.16977 D16 -0.01977 -0.00000 0.00000 -0.00000 -0.00000 -0.01977 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -3.01911 0.00000 0.00000 0.00002 0.00002 -3.01910 D19 0.12974 0.00000 0.00000 0.00002 0.00002 0.12976 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D22 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D25 3.13235 0.00000 0.00000 -0.00000 -0.00000 3.13235 D26 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 -0.00000 -0.00000 -3.13330 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 -0.00000 0.00000 -0.00000 -0.00000 -0.92972 D31 1.22382 -0.00000 0.00000 -0.00000 -0.00000 1.22382 D32 -3.00989 -0.00000 0.00000 -0.00000 -0.00000 -3.00989 D33 -2.99581 0.00000 0.00000 0.00000 0.00000 -2.99581 D34 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D35 1.20721 -0.00000 0.00000 -0.00000 -0.00000 1.20721 D36 1.16423 0.00000 0.00000 -0.00000 -0.00000 1.16423 D37 -2.96542 0.00000 0.00000 -0.00000 -0.00000 -2.96542 D38 -0.91594 -0.00000 0.00000 -0.00000 -0.00000 -0.91594 D39 1.29037 0.00000 0.00000 -0.00000 -0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90139 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 -0.00000 -0.00000 -2.94504 D43 1.25772 -0.00000 0.00000 0.00000 0.00000 1.25772 D44 -0.85361 -0.00000 0.00000 -0.00000 -0.00000 -0.85361 D45 -0.83217 0.00000 0.00000 -0.00000 -0.00000 -0.83217 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25925 D48 -3.04299 0.00000 0.00000 -0.00000 -0.00000 -3.04299 D49 0.09974 -0.00000 0.00000 -0.00001 -0.00001 0.09974 D50 1.18182 0.00000 0.00000 -0.00000 -0.00000 1.18182 D51 -1.95863 0.00000 0.00000 -0.00001 -0.00001 -1.95864 D52 -0.93700 -0.00000 0.00000 -0.00000 -0.00000 -0.93700 D53 2.20573 -0.00000 0.00000 -0.00001 -0.00001 2.20573 D54 1.10591 -0.00000 0.00000 -0.00000 -0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 -0.00000 -0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 -0.00000 -0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 -0.00000 -0.00000 3.11857 D59 1.02635 0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28326 0.00000 0.00000 0.00000 0.00000 -1.28326 D65 -2.25645 -0.00000 0.00000 0.00000 0.00000 -2.25645 D66 0.88159 0.00000 0.00000 0.00000 0.00000 0.88159 D67 -0.17300 -0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D71 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13513 D72 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D86 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95748 -0.00000 0.00000 -0.00001 -0.00001 -2.95749 D90 0.18417 -0.00000 0.00000 -0.00001 -0.00001 0.18416 D91 0.19220 -0.00000 0.00000 -0.00001 -0.00001 0.19219 D92 -2.94933 0.00000 0.00000 -0.00001 -0.00001 -2.94934 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D98 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D111 3.12445 0.00000 0.00000 0.00000 0.00000 3.12445 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.402501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549774 2.613159 2 9 0 -3.555809 -0.925779 1.739883 3 9 0 -6.938351 -0.987064 -1.492560 4 8 0 -0.783351 0.307715 -1.220963 5 7 0 -2.204889 2.004743 0.785062 6 7 0 1.569473 -1.036505 0.238549 7 7 0 -1.995504 2.742862 -0.324594 8 7 0 -3.831069 3.466069 0.764886 9 7 0 8.697604 0.778789 -1.731843 10 6 0 -1.506804 -0.179100 -0.116109 11 6 0 -0.867423 -1.537315 0.291550 12 6 0 -1.388674 0.834270 1.047759 13 6 0 -2.976216 -0.397395 -0.489823 14 6 0 -0.783726 -2.490945 -0.902943 15 6 0 0.499034 -1.348832 0.899831 16 6 0 -3.934696 -0.765129 0.452715 17 6 0 -3.419990 -0.236709 -1.803082 18 6 0 2.669534 -0.932282 1.066361 19 6 0 -5.270005 -0.969418 0.152024 20 6 0 -4.751629 -0.432630 -2.158580 21 6 0 -3.307947 2.438363 1.413192 22 6 0 2.416825 -1.173169 2.389461 23 6 0 -5.651476 -0.795726 -1.169782 24 6 0 3.974365 -0.574139 0.479066 25 6 0 -2.994499 3.608084 -0.292229 26 6 0 5.158473 -0.666099 1.222940 27 6 0 4.034979 -0.132620 -0.849038 28 6 0 6.375833 -0.316988 0.660361 29 6 0 5.247863 0.217502 -1.423048 30 6 0 6.421634 0.126963 -0.666856 31 6 0 7.682351 0.488002 -1.256641 32 1 0 -1.519060 -1.968850 1.058449 33 1 0 -0.344502 1.144790 1.133305 34 1 0 -1.720160 0.407367 1.994167 35 1 0 -0.125940 -2.073301 -1.665878 36 1 0 -1.773976 -2.651234 -1.335292 37 1 0 -0.383421 -3.454986 -0.582198 38 1 0 -1.027223 1.242329 -1.341104 39 1 0 -2.694795 0.040888 -2.558925 40 1 0 -5.980316 -1.250630 0.919215 41 1 0 -5.092952 -0.308910 -3.179132 42 1 0 -3.676146 1.985224 2.323169 43 1 0 3.096205 -1.142913 3.228376 44 1 0 -3.115924 4.364877 -1.053827 45 1 0 5.135631 -1.024030 2.246407 46 1 0 3.118267 -0.065537 -1.422780 47 1 0 7.289904 -0.391360 1.238466 48 1 0 5.291614 0.561345 -2.450351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530784 4.239651 6.295574 0.000000 5 N 4.975751 3.365209 6.045175 2.987442 0.000000 6 N 2.561234 5.341796 8.682296 3.077805 4.877876 7 N 5.885708 4.489493 6.301447 2.864041 1.349073 8 N 7.045479 4.507185 5.880617 4.817404 2.186399 9 N 9.345099 12.849302 15.737172 9.506388 11.256204 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351534 2.387237 3.818187 12 C 3.569933 2.876331 6.369411 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826756 14 C 3.953123 4.137477 6.363075 2.816671 5.008021 15 C 1.744472 4.162500 7.821068 2.981011 4.309389 16 C 5.225813 1.351358 3.585428 3.726013 3.282511 17 C 6.219884 3.611906 3.610862 2.754474 3.633052 18 C 2.534955 6.261674 9.942964 4.323408 5.697828 19 C 6.537329 2.337022 2.342722 4.862739 4.317559 20 C 7.374200 4.107457 2.352176 4.144209 4.592570 21 C 5.820740 3.389043 5.775533 4.225165 1.341384 22 C 1.715217 6.012945 10.130353 5.046713 5.833821 23 C 7.481096 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643089 11.097080 5.128706 6.702793 25 C 7.009255 5.000047 6.173342 4.079725 2.086802 26 C 4.698244 8.733462 12.402020 6.498172 7.845013 27 C 4.972982 8.059260 11.025342 4.852683 6.795186 28 C 6.073532 10.008671 13.503761 7.428562 8.890150 29 C 6.290370 9.424216 12.245800 6.035272 7.975806 30 C 6.755829 10.317462 13.431755 7.228520 8.947123 31 C 8.189495 11.716406 14.696816 8.467696 10.209141 32 H 2.789256 2.387613 6.069619 3.304503 4.041602 33 H 3.266071 3.868809 7.410723 2.536899 2.078901 34 H 3.218263 2.282881 6.428937 3.350314 2.061191 35 H 4.400731 4.967898 6.900645 2.509856 5.192262 36 H 4.818384 3.950800 5.428164 3.122465 5.134171 37 H 3.891540 4.674718 7.063038 3.837432 5.915724 38 H 5.159533 4.537281 6.319380 0.973350 2.547303 39 H 6.419173 4.489492 4.494617 2.348395 3.908834 40 H 6.954879 2.580167 2.608440 5.832431 4.986914 41 H 8.326443 5.190380 2.590350 4.773606 5.422982 42 H 5.678577 2.971303 5.834061 4.872697 2.128557 43 H 2.451321 6.819974 11.090710 6.078807 6.631675 44 H 7.964980 5.999113 6.591412 4.682883 3.127576 45 H 4.423837 8.706741 12.639710 6.987885 8.074170 46 H 4.905134 7.435438 10.098993 3.924623 6.123448 47 H 6.774302 10.870442 14.500228 8.468468 9.802958 48 H 7.116546 9.901842 12.364747 6.203299 8.291492 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050962 2.253730 0.000000 9 N 7.614984 10.962686 13.054608 0.000000 10 C 3.213162 2.969875 4.411986 10.375842 0.000000 11 C 2.488390 4.469018 5.834475 10.047299 1.555552 12 C 3.592389 2.427822 3.601621 10.462422 1.547728 13 C 4.647825 3.293981 4.151075 11.798478 1.531824 14 C 2.992648 5.403298 6.895938 10.063491 2.546875 15 C 1.296411 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082974 4.243963 12.912435 2.561572 17 C 5.450016 3.618415 4.524821 12.160279 2.551367 18 C 1.380677 6.099509 7.854566 6.862604 4.405374 19 C 6.840355 4.972982 4.703156 14.202087 3.854631 20 C 6.787284 4.587317 4.959227 13.510422 3.842506 21 C 6.102764 2.198893 1.322927 12.521130 3.526187 22 C 2.315838 6.493847 7.949714 7.761667 4.760349 23 C 7.360943 5.157720 5.021923 14.446145 4.320736 24 C 2.460718 6.876605 8.793734 5.387720 5.527522 25 C 6.533283 1.321987 1.355548 12.115390 4.072716 26 C 3.739939 8.074358 9.904367 4.831552 6.815874 27 C 2.842283 6.701505 8.799434 4.832192 5.590233 28 C 4.878188 8.967279 10.885922 3.509129 7.921987 29 C 4.226581 7.749219 9.887732 3.508719 6.891365 30 C 5.071181 8.820900 10.877382 2.595980 7.953435 31 C 6.475105 9.980680 12.062931 1.158064 9.283663 32 H 3.328744 4.933563 5.913536 10.941456 2.140781 33 H 3.036765 2.721233 4.204785 9.492245 2.159784 34 H 3.998581 3.302576 3.914425 11.070271 2.200621 35 H 2.752493 5.337578 7.093745 9.273279 2.810083 36 H 4.032738 5.492436 6.787029 11.026164 2.769337 37 H 3.215038 6.409250 7.848688 10.085214 3.494375 38 H 3.798845 2.054862 4.152320 9.743706 1.936768 39 H 5.212545 3.575179 4.906190 11.446192 2.725264 40 H 7.583434 5.777004 5.185588 15.052840 4.715123 41 H 7.523154 5.201527 5.603400 13.908888 4.717988 42 H 6.402579 3.226334 2.155260 13.077015 3.916686 43 H 3.358764 7.324503 8.677478 7.724790 5.770807 44 H 7.266231 2.101917 2.151048 12.364432 4.910836 45 H 4.092569 8.464786 10.136942 5.635981 7.100516 46 H 2.470133 5.936646 8.096382 5.651319 4.807449 47 H 5.842891 9.923977 11.780496 3.489069 8.902921 48 H 4.861855 7.898097 10.099431 3.487737 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548895 3.660674 1.395495 3.583535 4.888896 18 C 3.671031 4.426071 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853319 5.829664 20 C 4.723401 4.816130 2.436818 4.643010 6.145141 21 C 4.797943 2.527898 3.431186 6.002854 5.394395 22 C 3.914093 4.506861 6.162547 4.777027 2.434704 23 C 5.056937 5.074037 2.788912 5.161392 6.512910 24 C 4.940221 5.573976 7.020011 5.312581 3.585403 25 C 5.598249 3.473944 4.010392 6.516030 6.180356 26 C 6.159377 6.719146 8.317386 6.569563 4.720264 27 C 5.225673 5.826554 7.025382 5.365121 4.128029 28 C 7.354589 7.858946 9.422855 7.643905 5.971500 29 C 6.589078 7.108369 8.299667 6.632213 5.513669 30 C 7.537819 8.027521 9.414131 7.669836 6.301561 31 C 8.921740 9.365557 10.722732 8.981853 7.721682 32 H 1.094982 2.806171 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642767 34 H 2.721737 1.089870 2.897503 4.203613 3.034242 35 H 2.160695 4.172804 3.509393 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227618 2.450270 2.685507 3.766777 3.750382 39 H 3.735669 3.917088 2.133652 3.578357 4.908651 40 H 5.159246 5.044453 3.426079 5.644749 6.480123 41 H 5.604436 5.735428 3.423563 5.339639 6.999262 42 H 4.942134 2.860751 3.752293 6.229766 5.529372 43 H 4.948824 5.364558 7.159266 5.825706 3.494256 44 H 6.457683 4.457044 4.797589 7.243218 7.037839 45 H 6.334160 6.888874 8.583803 6.863601 4.839090 46 H 4.581571 5.217828 6.174404 4.623676 3.728505 47 H 8.291674 8.766770 10.410583 8.612629 6.866393 48 H 7.060888 7.545694 8.551015 6.972854 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402600 4.184851 6.871086 4.129550 4.804620 22 C 6.652767 7.247261 1.368387 8.008433 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911410 7.745872 1.475047 9.258595 9.117026 25 C 4.534744 4.152848 7.385253 5.131161 4.785200 26 C 9.126268 9.106657 2.508024 10.487708 10.473743 27 C 8.100022 7.516489 2.484482 9.396015 8.888723 28 C 10.322352 10.101145 3.778898 11.675171 11.479556 29 C 9.423558 8.688061 3.763899 10.701176 10.047562 30 C 10.454800 9.913669 4.266649 11.771450 11.286283 31 C 11.808811 11.139380 5.704549 13.109994 12.500596 32 H 2.766073 3.847364 4.314957 3.986234 4.812354 33 H 4.123164 4.470965 3.661028 5.449162 5.722545 34 H 2.941937 4.209912 4.682403 4.229708 5.209675 35 H 4.550426 3.773945 4.072067 5.566393 4.932703 36 H 3.379804 2.959412 5.335495 4.154857 3.803475 37 H 4.573613 4.590056 4.289792 5.531350 5.540835 38 H 3.962457 2.850668 4.918418 5.012230 4.164727 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336149 4.693458 7.096412 3.998021 5.204686 43 H 7.568395 8.282365 2.213758 8.915578 9.545276 44 H 5.408976 4.672091 8.125676 5.877827 5.187686 45 H 9.249605 9.498257 2.735427 10.614456 10.840275 46 H 7.331521 6.551545 2.673655 8.582547 7.912738 47 H 11.258275 11.134486 4.655109 12.620057 12.511600 48 H 9.762792 8.771994 4.633949 10.984688 10.096526 21 22 23 24 25 21 C 0.000000 22 C 6.838807 0.000000 23 C 4.756386 8.826560 0.000000 24 C 7.935983 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217582 8.164003 0.000000 26 C 9.019654 3.022338 11.072349 1.401398 9.329273 27 C 8.102235 3.766834 9.714423 1.400883 7.982260 28 C 10.096252 4.404154 12.175170 2.421992 10.203761 29 C 9.283231 4.948128 10.949263 2.422092 8.983949 30 C 10.214398 5.202876 12.118757 2.791739 10.046000 31 C 11.476871 6.616594 13.395762 4.229656 11.165130 32 H 4.769643 4.230353 4.839225 5.697246 5.924817 33 H 3.245562 3.817826 6.101949 4.694183 3.888759 34 H 2.642640 4.446234 5.187799 5.973817 4.134748 35 H 6.321468 4.870489 5.692966 4.864234 6.511043 36 H 5.984248 5.798385 4.301780 6.375706 6.461944 37 H 6.875027 4.677481 5.930373 5.330653 7.535832 38 H 3.770722 5.622563 5.056356 5.623918 3.250709 39 H 4.679910 7.217279 3.372181 7.354274 4.237053 40 H 4.581947 8.525233 2.163095 9.987344 5.830078 41 H 5.641205 9.388979 2.141594 9.781052 5.299109 42 H 1.081186 6.863246 4.882245 8.275347 3.152559 43 H 7.558677 1.079931 9.797258 2.941661 8.489012 44 H 3.136003 8.552047 5.751025 8.775867 1.080514 45 H 9.163865 2.726648 11.317426 2.162044 9.695368 46 H 7.457110 4.031384 8.803725 2.146765 7.220772 47 H 10.970521 5.067831 13.169757 3.406303 11.140357 48 H 9.612628 5.890393 11.101023 3.406751 9.088442 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391884 33 H 5.793970 4.974064 6.893720 6.218468 7.075108 34 H 7.004477 6.441818 8.237039 7.763166 8.570208 35 H 6.184699 4.663338 7.125242 5.846751 6.979250 36 H 7.651415 6.350103 8.709231 7.585747 8.679470 37 H 6.461346 5.534580 7.555031 6.775364 7.690663 38 H 6.962705 5.268635 7.825763 6.358749 7.562019 39 H 8.745064 6.945767 9.631623 8.025411 9.311102 40 H 11.158250 10.231462 12.394075 11.563460 12.578623 41 H 11.162326 9.422290 12.094412 10.502066 11.793524 42 H 9.289269 8.602885 10.445449 9.838543 10.693856 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947866 8.450138 10.721555 9.342910 10.443882 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400808 3.328655 0.000000 34 H 9.948943 2.561722 1.782501 0.000000 35 H 8.227828 3.061641 4.270750 4.700126 0.000000 36 H 9.964090 2.502124 4.748385 4.521419 1.777446 37 H 9.003261 2.487970 4.909420 4.831387 1.774742 38 H 8.742587 4.038741 2.568719 3.507329 3.451260 39 H 10.468095 4.301952 4.513871 4.670639 3.444756 40 H 13.943660 4.520845 6.127501 4.696106 6.452380 41 H 12.943701 5.786639 6.577091 6.217057 5.483997 42 H 12.003007 4.678381 3.636201 2.534514 6.707316 43 H 6.618760 5.166375 4.632643 5.208072 5.933091 44 H 11.474931 6.864969 4.778419 5.186551 7.124939 45 H 4.587305 6.825601 5.997886 7.008165 6.640110 46 H 4.600529 5.593201 4.470932 5.942183 3.822969 47 H 2.674482 8.950906 7.788131 9.076910 8.139956 48 H 2.673191 8.068385 6.704386 8.303157 6.075084 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801582 0.000000 39 H 3.097209 4.633684 2.389005 0.000000 40 H 4.973710 6.199892 5.988073 4.955817 0.000000 41 H 4.461146 6.230693 4.723858 2.501634 4.297755 42 H 6.204783 6.991358 4.582094 5.345871 4.213198 43 H 6.842570 5.654552 6.600923 8.272238 9.366273 44 H 7.148836 8.296943 3.767692 4.597777 6.605419 45 H 7.951038 6.661117 7.482472 9.248828 11.197190 46 H 5.534214 4.945378 4.347675 5.924006 9.469615 47 H 9.689436 8.460528 8.859895 10.691176 13.301842 48 H 7.841337 7.199092 6.451501 8.004086 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127455 0.000000 43 H 10.431395 7.514612 0.000000 44 H 5.501804 4.169017 9.341497 0.000000 45 H 11.600507 9.311762 2.266639 10.393268 0.000000 46 H 8.400483 8.025074 4.774356 7.657012 4.295509 47 H 13.147513 11.272932 4.702306 11.668662 2.461120 48 H 10.446419 10.258394 6.322361 9.332943 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617289 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5909917914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66136.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3360 2939. Error on total polarization charges = 0.01074 SCF Done: E(RM062X) = -1794.88275044 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 0.000000698 -0.000003135 -0.000001994 2 9 0.000000536 -0.000002425 -0.000000055 3 9 -0.000000263 0.000001272 0.000000733 4 8 -0.000000328 0.000001420 0.000000646 5 7 -0.000000093 -0.000001092 0.000003092 6 7 0.000000252 -0.000000117 -0.000001532 7 7 -0.000000312 0.000000198 0.000003692 8 7 0.000000064 -0.000001221 0.000005411 9 7 -0.000000434 0.000002731 -0.000001264 10 6 0.000000155 -0.000000027 0.000000290 11 6 0.000000157 -0.000000479 -0.000001530 12 6 0.000000231 -0.000001469 0.000001511 13 6 -0.000000030 0.000000408 0.000000340 14 6 -0.000000076 0.000000986 -0.000002768 15 6 0.000000226 -0.000001112 -0.000001640 16 6 0.000000147 -0.000000895 0.000000355 17 6 -0.000000589 0.000001924 0.000000537 18 6 0.000000422 -0.000001139 -0.000001783 19 6 -0.000000020 -0.000000615 0.000000205 20 6 -0.000000507 0.000002247 0.000000897 21 6 0.000000111 -0.000001987 0.000004118 22 6 0.000000759 -0.000002713 -0.000002004 23 6 -0.000000227 0.000000998 0.000000555 24 6 0.000000138 -0.000000328 -0.000001605 25 6 -0.000000327 0.000000069 0.000005377 26 6 0.000000295 -0.000001126 -0.000002085 27 6 -0.000000220 0.000001316 -0.000001057 28 6 0.000000208 -0.000000355 -0.000001915 29 6 -0.000000374 0.000002109 -0.000000974 30 6 -0.000000137 0.000001291 -0.000001490 31 6 -0.000000503 0.000002096 -0.000001246 32 1 0.000000412 -0.000001414 -0.000001909 33 1 0.000000233 -0.000001424 0.000001595 34 1 0.000000466 -0.000002593 0.000001073 35 1 -0.000000282 0.000002018 -0.000002389 36 1 -0.000000157 0.000001476 -0.000002665 37 1 0.000000108 0.000000677 -0.000004007 38 1 -0.000000475 0.000001549 0.000001896 39 1 -0.000000648 0.000002897 0.000000896 40 1 0.000000357 -0.000001596 0.000000161 41 1 -0.000000801 0.000003467 0.000001089 42 1 0.000000478 -0.000003103 0.000003480 43 1 0.000000950 -0.000003736 -0.000002102 44 1 -0.000000587 0.000001014 0.000006251 45 1 0.000000670 -0.000002392 -0.000002509 46 1 -0.000000359 0.000001963 -0.000000792 47 1 0.000000362 -0.000001006 -0.000002292 48 1 -0.000000682 0.000003374 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000054 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 1.50D-11 DEPred=-9.40D-12 R=-1.60D+00 Trust test=-1.60D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00321 0.00444 0.00578 0.00659 Eigenvalues --- 0.00935 0.01175 0.01349 0.01516 0.01559 Eigenvalues --- 0.01833 0.01921 0.02042 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02200 Eigenvalues --- 0.02203 0.02214 0.02228 0.02239 0.02273 Eigenvalues --- 0.02280 0.02288 0.02311 0.02436 0.02497 Eigenvalues --- 0.02538 0.02823 0.02956 0.04087 0.04852 Eigenvalues --- 0.05007 0.05152 0.05539 0.05643 0.05709 Eigenvalues --- 0.05725 0.06550 0.06654 0.07217 0.07288 Eigenvalues --- 0.08446 0.08757 0.09193 0.09868 0.12302 Eigenvalues --- 0.14080 0.15063 0.15311 0.15935 0.15987 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16052 0.16118 0.16267 0.17269 Eigenvalues --- 0.18052 0.19995 0.20927 0.22021 0.22392 Eigenvalues --- 0.22739 0.23025 0.23294 0.23703 0.24101 Eigenvalues --- 0.24269 0.24878 0.24983 0.25145 0.25207 Eigenvalues --- 0.25964 0.26255 0.26500 0.27852 0.28397 Eigenvalues --- 0.29088 0.29267 0.30994 0.31484 0.32622 Eigenvalues --- 0.33055 0.34115 0.34296 0.34529 0.34566 Eigenvalues --- 0.34603 0.34676 0.34892 0.34978 0.35456 Eigenvalues --- 0.35476 0.35527 0.35604 0.35645 0.35707 Eigenvalues --- 0.35791 0.35934 0.36220 0.36498 0.36802 Eigenvalues --- 0.39733 0.40419 0.42009 0.42660 0.42914 Eigenvalues --- 0.43491 0.44410 0.45909 0.46126 0.46563 Eigenvalues --- 0.46714 0.47284 0.47448 0.47692 0.48023 Eigenvalues --- 0.49215 0.50120 0.50529 0.51767 0.52909 Eigenvalues --- 0.53415 0.55333 0.56545 0.60406 0.62235 Eigenvalues --- 0.64248 0.65747 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-5.11622163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56981775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29658 -0.00000 0.00000 -0.00000 -0.00000 3.29657 R2 3.24129 0.00000 0.00000 0.00000 0.00000 3.24129 R3 2.55370 0.00000 0.00000 -0.00000 -0.00000 2.55370 R4 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R5 2.65980 0.00000 0.00000 0.00000 0.00000 2.65980 R6 1.83937 0.00000 0.00000 0.00000 0.00000 1.83937 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.74188 0.00000 0.00000 0.00000 0.00000 2.74188 R9 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R10 2.44986 0.00000 0.00000 0.00000 0.00000 2.44986 R11 2.60910 0.00000 0.00000 -0.00000 -0.00000 2.60910 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49997 -0.00000 0.00000 0.00000 0.00000 2.49997 R14 2.56162 0.00000 0.00000 -0.00000 -0.00000 2.56161 R15 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 R16 2.93957 -0.00000 0.00000 -0.00000 -0.00000 2.93957 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84887 0.00000 0.00000 0.00000 0.00000 2.84887 R21 2.06922 -0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R30 2.63074 -0.00000 0.00000 -0.00000 -0.00000 2.63074 R31 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R32 2.58588 -0.00000 0.00000 -0.00000 -0.00000 2.58588 R33 2.78743 -0.00000 0.00000 -0.00000 -0.00000 2.78743 R34 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R35 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 R36 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R41 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R42 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R45 2.62063 0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R47 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R49 2.64411 -0.00000 0.00000 -0.00000 -0.00000 2.64411 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71727 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87571 -0.00000 0.00000 -0.00000 -0.00000 1.87571 A3 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A4 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A5 2.26346 -0.00000 0.00000 0.00000 0.00000 2.26346 A6 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79211 0.00000 0.00000 0.00000 0.00000 1.79212 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92116 -0.00000 0.00000 -0.00000 -0.00000 1.92116 A13 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94113 -0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.94888 -0.00000 0.00000 -0.00000 -0.00000 1.94888 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A19 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.88188 -0.00000 0.00000 -0.00000 -0.00000 1.88188 A21 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A22 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A23 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A24 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A25 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A26 1.91131 0.00000 0.00000 -0.00000 -0.00000 1.91130 A27 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A28 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91858 -0.00000 0.00000 -0.00000 -0.00000 1.91858 A33 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A34 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A35 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A36 1.98879 -0.00000 0.00000 -0.00000 -0.00000 1.98879 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18062 0.00000 0.00000 0.00000 0.00000 2.18062 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A41 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A42 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 A44 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A45 2.00347 -0.00000 0.00000 0.00000 0.00000 2.00347 A46 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A49 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A50 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12461 -0.00000 0.00000 0.00000 0.00000 2.12461 A53 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A54 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A55 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A56 2.21852 0.00000 0.00000 -0.00000 -0.00000 2.21852 A57 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A58 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A59 2.25235 -0.00000 0.00000 -0.00000 -0.00000 2.25235 A60 2.06662 -0.00000 0.00000 0.00000 0.00000 2.06662 A61 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A62 2.13470 0.00000 0.00000 0.00000 0.00000 2.13470 A63 2.11784 -0.00000 0.00000 -0.00000 -0.00000 2.11784 A64 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A65 2.07985 -0.00000 0.00000 0.00000 0.00000 2.07985 A66 2.00081 0.00000 0.00000 0.00000 0.00000 2.00081 A67 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A71 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A72 2.10578 0.00000 0.00000 -0.00000 -0.00000 2.10578 A73 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A74 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A75 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A76 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A77 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A78 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A79 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A80 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A81 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09161 0.00000 0.00000 -0.00000 -0.00000 2.09161 A84 3.14179 -0.00000 0.00000 0.00000 0.00000 3.14179 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D3 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D4 3.12666 0.00000 0.00000 0.00000 0.00000 3.12666 D5 -2.90086 0.00000 0.00000 -0.00001 -0.00001 -2.90087 D6 -0.82199 -0.00000 0.00000 -0.00001 -0.00001 -0.82201 D7 1.30000 0.00000 0.00000 -0.00001 -0.00001 1.29999 D8 3.02898 0.00000 0.00000 0.00002 0.00002 3.02900 D9 0.01396 0.00000 0.00000 -0.00000 -0.00000 0.01396 D10 -1.01977 0.00000 0.00000 0.00002 0.00002 -1.01975 D11 1.05770 0.00000 0.00000 0.00002 0.00002 1.05772 D12 3.12696 0.00000 0.00000 0.00002 0.00002 3.12698 D13 1.96669 0.00000 0.00000 0.00005 0.00005 1.96674 D14 -2.23903 0.00000 0.00000 0.00005 0.00005 -2.23898 D15 -0.16977 0.00000 0.00000 0.00005 0.00005 -0.16972 D16 -0.01977 -0.00000 0.00000 0.00000 0.00000 -0.01977 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -3.01910 -0.00000 0.00000 -0.00002 -0.00002 -3.01912 D19 0.12976 -0.00000 0.00000 -0.00002 -0.00002 0.12974 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D25 3.13235 -0.00000 0.00000 0.00000 0.00000 3.13235 D26 0.01597 0.00000 0.00000 -0.00000 -0.00000 0.01597 D27 -3.13330 -0.00000 0.00000 0.00000 0.00000 -3.13330 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92972 0.00000 0.00000 0.00001 0.00001 -0.92971 D31 1.22382 0.00000 0.00000 0.00001 0.00001 1.22383 D32 -3.00989 0.00000 0.00000 0.00001 0.00001 -3.00988 D33 -2.99581 0.00000 0.00000 0.00001 0.00001 -2.99580 D34 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D35 1.20721 0.00000 0.00000 0.00001 0.00001 1.20721 D36 1.16423 -0.00000 0.00000 0.00000 0.00000 1.16423 D37 -2.96542 0.00000 0.00000 0.00001 0.00001 -2.96541 D38 -0.91594 -0.00000 0.00000 0.00000 0.00000 -0.91594 D39 1.29037 -0.00000 0.00000 0.00000 0.00000 1.29037 D40 -0.79005 0.00000 0.00000 0.00000 0.00000 -0.79005 D41 -2.90138 0.00000 0.00000 0.00000 0.00000 -2.90138 D42 -2.94504 -0.00000 0.00000 0.00000 0.00000 -2.94504 D43 1.25772 0.00000 0.00000 0.00000 0.00000 1.25773 D44 -0.85361 0.00000 0.00000 0.00000 0.00000 -0.85361 D45 -0.83217 -0.00000 0.00000 0.00000 0.00000 -0.83217 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25925 0.00000 0.00000 0.00000 0.00000 1.25926 D48 -3.04299 -0.00000 0.00000 0.00000 0.00000 -3.04299 D49 0.09974 0.00000 0.00000 0.00001 0.00001 0.09975 D50 1.18182 -0.00000 0.00000 0.00000 0.00000 1.18183 D51 -1.95864 -0.00000 0.00000 0.00001 0.00001 -1.95863 D52 -0.93700 0.00000 0.00000 0.00001 0.00001 -0.93700 D53 2.20573 0.00000 0.00000 0.00001 0.00001 2.20574 D54 1.10591 -0.00000 0.00000 0.00000 0.00000 1.10591 D55 -0.99528 -0.00000 0.00000 0.00000 0.00000 -0.99528 D56 -3.08750 -0.00000 0.00000 0.00000 0.00000 -3.08750 D57 -1.06343 0.00000 0.00000 -0.00000 -0.00000 -1.06343 D58 3.11857 0.00000 0.00000 0.00000 0.00000 3.11857 D59 1.02635 -0.00000 0.00000 -0.00000 -0.00000 1.02635 D60 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D61 1.05287 -0.00000 0.00000 -0.00000 -0.00000 1.05287 D62 -1.03935 -0.00000 0.00000 -0.00000 -0.00000 -1.03935 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28326 0.00000 0.00000 -0.00000 -0.00000 -1.28326 D65 -2.25645 0.00000 0.00000 -0.00000 -0.00000 -2.25645 D66 0.88159 0.00000 0.00000 -0.00000 -0.00000 0.88159 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96504 0.00000 0.00000 0.00000 0.00000 2.96504 D69 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D70 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D72 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D74 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00772 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D85 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D86 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D87 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95749 0.00000 0.00000 0.00001 0.00001 -2.95748 D90 0.18416 0.00000 0.00000 0.00001 0.00001 0.18417 D91 0.19219 0.00000 0.00000 0.00001 0.00001 0.19220 D92 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D93 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D94 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D95 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D106 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D107 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12445 -0.00000 0.00000 -0.00000 -0.00000 3.12445 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D117 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.976641D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7445 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7152 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3514 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3405 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4075 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9734 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3491 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4509 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3414 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2964 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3807 -DE/DX = 0.0 ! ! R12 R(7,25) 1.322 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3229 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3555 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1581 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5556 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5477 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5308 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5076 -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) 1.3937 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3955 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0923 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3839 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3921 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0836 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3684 -DE/DX = 0.0 ! ! R33 R(18,24) 1.475 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3867 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0827 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3854 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0832 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0799 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4014 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4009 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0805 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0845 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0835 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4002 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3992 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0842 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4379 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4507 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4703 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1976 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.6292 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.6867 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7298 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7481 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6806 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.244 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9413 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5385 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0745 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.499 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4862 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2183 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6623 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4418 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0708 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.484 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.8238 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4323 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8131 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5842 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5338 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9205 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5097 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.1629 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.2135 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6235 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8966 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5302 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9267 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0329 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8128 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.604 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9492 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1103 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.9401 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8633 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3831 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7519 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8904 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.2346 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8731 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7902 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9745 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2339 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0045 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1583 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8371 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4199 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.731 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8491 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.2928 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5938 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.1119 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0785 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8689 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0503 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4084 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.282 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3096 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.3435 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4898 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1668 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6382 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7401 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.621 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.68 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3181 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9978 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.6523 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0064 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3411 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.5646 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4595 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9748 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.5813 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5011 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9175 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.3535 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8056 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.8406 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0111 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0024 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3558 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.8268 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3496 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1444 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -166.2078 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -47.0975 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 74.4837 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5487 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.4272 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.6028 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.1627 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.6857 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.2843 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.7244 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1327 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2835 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9829 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.4334 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2523 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.9383 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.029 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6172 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2309 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4707 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9148 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.525 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4192 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8856 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.2686 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.1202 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.4535 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6469 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.2581 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.1682 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7055 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.9057 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.4794 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.933 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.2666 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.237 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.7381 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.0624 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.908 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.68 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8795 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.1501 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.3502 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.715 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.7137 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.2211 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.6859 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.3793 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.3637 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -57.0255 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.9008 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.93 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.6808 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.8055 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2859 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3249 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5504 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.6782 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.5254 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.285 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5115 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.9123 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.8842 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4324 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9293 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.63 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1331 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9404 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4426 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0022 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4956 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6756 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.2327 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1718 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7365 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0794 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.8889 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5692 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3991 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2939 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1469 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8473 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.4065 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.451 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.5524 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.0124 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.9841 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9693 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0815 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1232 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8261 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9104 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0384 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1207 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9305 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.5377 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2009 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4589 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.8025 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6357 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1979 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3609 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8055 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2533 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8794 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0177 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6084 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0597 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8413 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8911 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0098 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0544 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8757 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5735 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2478 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1508 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.972 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9477 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1264 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758483 -1.549774 2.613159 2 9 0 -3.555809 -0.925779 1.739883 3 9 0 -6.938351 -0.987064 -1.492560 4 8 0 -0.783351 0.307715 -1.220963 5 7 0 -2.204889 2.004743 0.785062 6 7 0 1.569473 -1.036505 0.238549 7 7 0 -1.995504 2.742862 -0.324594 8 7 0 -3.831069 3.466069 0.764886 9 7 0 8.697604 0.778789 -1.731843 10 6 0 -1.506804 -0.179100 -0.116109 11 6 0 -0.867423 -1.537315 0.291550 12 6 0 -1.388674 0.834270 1.047759 13 6 0 -2.976216 -0.397395 -0.489823 14 6 0 -0.783726 -2.490945 -0.902943 15 6 0 0.499034 -1.348832 0.899831 16 6 0 -3.934696 -0.765129 0.452715 17 6 0 -3.419990 -0.236709 -1.803082 18 6 0 2.669534 -0.932282 1.066361 19 6 0 -5.270005 -0.969418 0.152024 20 6 0 -4.751629 -0.432630 -2.158580 21 6 0 -3.307947 2.438363 1.413192 22 6 0 2.416825 -1.173169 2.389461 23 6 0 -5.651476 -0.795726 -1.169782 24 6 0 3.974365 -0.574139 0.479066 25 6 0 -2.994499 3.608084 -0.292229 26 6 0 5.158473 -0.666099 1.222940 27 6 0 4.034979 -0.132620 -0.849038 28 6 0 6.375833 -0.316988 0.660361 29 6 0 5.247863 0.217502 -1.423048 30 6 0 6.421634 0.126963 -0.666856 31 6 0 7.682351 0.488002 -1.256641 32 1 0 -1.519060 -1.968850 1.058449 33 1 0 -0.344502 1.144790 1.133305 34 1 0 -1.720160 0.407367 1.994167 35 1 0 -0.125940 -2.073301 -1.665878 36 1 0 -1.773976 -2.651234 -1.335292 37 1 0 -0.383421 -3.454986 -0.582198 38 1 0 -1.027223 1.242329 -1.341104 39 1 0 -2.694795 0.040888 -2.558925 40 1 0 -5.980316 -1.250630 0.919215 41 1 0 -5.092952 -0.308910 -3.179132 42 1 0 -3.676146 1.985224 2.323169 43 1 0 3.096205 -1.142913 3.228376 44 1 0 -3.115924 4.364877 -1.053827 45 1 0 5.135631 -1.024030 2.246407 46 1 0 3.118267 -0.065537 -1.422780 47 1 0 7.289904 -0.391360 1.238466 48 1 0 5.291614 0.561345 -2.450351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445795 0.000000 3 F 8.741557 4.679107 0.000000 4 O 4.530784 4.239651 6.295574 0.000000 5 N 4.975751 3.365209 6.045175 2.987442 0.000000 6 N 2.561234 5.341796 8.682296 3.077805 4.877876 7 N 5.885708 4.489493 6.301447 2.864041 1.349073 8 N 7.045479 4.507185 5.880617 4.817404 2.186399 9 N 9.345099 12.849302 15.737172 9.506388 11.256204 10 C 3.802522 2.863679 5.661195 1.407507 2.463454 11 C 2.834359 3.114332 6.351534 2.387237 3.818187 12 C 3.569933 2.876331 6.369411 2.406403 1.450939 13 C 4.990435 2.363622 4.129371 2.416693 2.826756 14 C 3.953123 4.137477 6.363075 2.816671 5.008021 15 C 1.744472 4.162500 7.821068 2.981011 4.309389 16 C 5.225813 1.351358 3.585428 3.726013 3.282511 17 C 6.219884 3.611906 3.610862 2.754474 3.633052 18 C 2.534955 6.261674 9.942964 4.323408 5.697828 19 C 6.537329 2.337022 2.342722 4.862739 4.317559 20 C 7.374200 4.107457 2.352176 4.144209 4.592570 21 C 5.820740 3.389043 5.775533 4.225165 1.341384 22 C 1.715217 6.012945 10.130353 5.046713 5.833821 23 C 7.481096 3.588159 1.340464 4.991878 4.852114 24 C 3.980968 7.643089 11.097080 5.128706 6.702793 25 C 7.009255 5.000047 6.173342 4.079725 2.086802 26 C 4.698244 8.733462 12.402020 6.498172 7.845013 27 C 4.972982 8.059260 11.025342 4.852683 6.795186 28 C 6.073532 10.008671 13.503761 7.428562 8.890150 29 C 6.290370 9.424216 12.245800 6.035272 7.975806 30 C 6.755829 10.317462 13.431755 7.228520 8.947123 31 C 8.189495 11.716406 14.696816 8.467696 10.209141 32 H 2.789256 2.387613 6.069619 3.304503 4.041602 33 H 3.266071 3.868809 7.410723 2.536899 2.078901 34 H 3.218263 2.282881 6.428937 3.350314 2.061191 35 H 4.400731 4.967898 6.900645 2.509856 5.192262 36 H 4.818384 3.950800 5.428164 3.122465 5.134171 37 H 3.891540 4.674718 7.063038 3.837432 5.915724 38 H 5.159533 4.537281 6.319380 0.973350 2.547303 39 H 6.419173 4.489492 4.494617 2.348395 3.908834 40 H 6.954879 2.580167 2.608440 5.832431 4.986914 41 H 8.326443 5.190380 2.590350 4.773606 5.422982 42 H 5.678577 2.971303 5.834061 4.872697 2.128557 43 H 2.451321 6.819974 11.090710 6.078807 6.631675 44 H 7.964980 5.999113 6.591412 4.682883 3.127576 45 H 4.423837 8.706741 12.639710 6.987885 8.074170 46 H 4.905134 7.435438 10.098993 3.924623 6.123448 47 H 6.774302 10.870442 14.500228 8.468468 9.802958 48 H 7.116546 9.901842 12.364747 6.203299 8.291492 6 7 8 9 10 6 N 0.000000 7 N 5.225879 0.000000 8 N 7.050962 2.253730 0.000000 9 N 7.614984 10.962686 13.054608 0.000000 10 C 3.213162 2.969875 4.411986 10.375842 0.000000 11 C 2.488390 4.469018 5.834475 10.047299 1.555552 12 C 3.592389 2.427822 3.601621 10.462422 1.547728 13 C 4.647825 3.293981 4.151075 11.798478 1.531824 14 C 2.992648 5.403298 6.895938 10.063491 2.546875 15 C 1.296411 4.946099 6.476980 8.869557 2.534520 16 C 5.515016 4.082974 4.243963 12.912435 2.561572 17 C 5.450016 3.618415 4.524821 12.160279 2.551367 18 C 1.380677 6.099509 7.854566 6.862604 4.405374 19 C 6.840355 4.972982 4.703156 14.202087 3.854631 20 C 6.787284 4.587317 4.959227 13.510422 3.842506 21 C 6.102764 2.198893 1.322927 12.521130 3.526187 22 C 2.315838 6.493847 7.949714 7.761667 4.760349 23 C 7.360943 5.157720 5.021923 14.446145 4.320736 24 C 2.460718 6.876605 8.793734 5.387720 5.527522 25 C 6.533283 1.321987 1.355548 12.115390 4.072716 26 C 3.739939 8.074358 9.904367 4.831552 6.815874 27 C 2.842283 6.701505 8.799434 4.832192 5.590233 28 C 4.878188 8.967279 10.885922 3.509129 7.921987 29 C 4.226581 7.749219 9.887732 3.508719 6.891365 30 C 5.071181 8.820900 10.877382 2.595980 7.953435 31 C 6.475105 9.980680 12.062931 1.158064 9.283663 32 H 3.328744 4.933563 5.913536 10.941456 2.140781 33 H 3.036765 2.721233 4.204785 9.492245 2.159784 34 H 3.998581 3.302576 3.914425 11.070271 2.200621 35 H 2.752493 5.337578 7.093745 9.273279 2.810083 36 H 4.032738 5.492436 6.787029 11.026164 2.769337 37 H 3.215038 6.409250 7.848688 10.085214 3.494375 38 H 3.798845 2.054862 4.152320 9.743706 1.936768 39 H 5.212545 3.575179 4.906190 11.446192 2.725264 40 H 7.583434 5.777004 5.185588 15.052840 4.715123 41 H 7.523154 5.201527 5.603400 13.908888 4.717988 42 H 6.402579 3.226334 2.155260 13.077015 3.916686 43 H 3.358764 7.324503 8.677478 7.724790 5.770807 44 H 7.266231 2.101917 2.151048 12.364432 4.910836 45 H 4.092569 8.464786 10.136942 5.635981 7.100516 46 H 2.470133 5.936646 8.096382 5.651319 4.807449 47 H 5.842891 9.923977 11.780496 3.489069 8.902921 48 H 4.861855 7.898097 10.099431 3.487737 7.226024 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521302 2.530108 0.000000 14 C 1.530760 3.902339 3.059514 0.000000 15 C 1.507560 2.889854 3.861829 2.489957 0.000000 16 C 3.167082 3.065026 1.393661 3.839904 4.494283 17 C 3.548895 3.660674 1.395495 3.583535 4.888896 18 C 3.671031 4.426071 5.880672 4.269964 2.216375 19 C 4.441250 4.372684 2.449622 4.853319 5.829664 20 C 4.723401 4.816130 2.436818 4.643010 6.145141 21 C 4.797943 2.527898 3.431186 6.002854 5.394395 22 C 3.914093 4.506861 6.162547 4.777027 2.434704 23 C 5.056937 5.074037 2.788912 5.161392 6.512910 24 C 4.940221 5.573976 7.020011 5.312581 3.585403 25 C 5.598249 3.473944 4.010392 6.516030 6.180356 26 C 6.159377 6.719146 8.317386 6.569563 4.720264 27 C 5.225673 5.826554 7.025382 5.365121 4.128029 28 C 7.354589 7.858946 9.422855 7.643905 5.971500 29 C 6.589078 7.108369 8.299667 6.632213 5.513669 30 C 7.537819 8.027521 9.414131 7.669836 6.301561 31 C 8.921740 9.365557 10.722732 8.981853 7.721682 32 H 1.094982 2.806171 2.643846 2.158786 2.117140 33 H 2.859316 1.092719 3.455256 4.190201 2.642767 34 H 2.721737 1.089870 2.897503 4.203613 3.034242 35 H 2.160695 4.172804 3.509393 1.090494 2.738304 36 H 2.170084 4.239826 2.690722 1.092343 3.443631 37 H 2.162210 4.697340 4.009984 1.092015 2.722319 38 H 3.227618 2.450270 2.685507 3.766777 3.750382 39 H 3.735669 3.917088 2.133652 3.578357 4.908651 40 H 5.159246 5.044453 3.426079 5.644749 6.480123 41 H 5.604436 5.735428 3.423563 5.339639 6.999262 42 H 4.942134 2.860751 3.752293 6.229766 5.529372 43 H 4.948824 5.364558 7.159266 5.825706 3.494256 44 H 6.457683 4.457044 4.797589 7.243218 7.037839 45 H 6.334160 6.888874 8.583803 6.863601 4.839090 46 H 4.581571 5.217828 6.174404 4.623676 3.728505 47 H 8.291674 8.766770 10.410583 8.612629 6.866393 48 H 7.060888 7.545694 8.551015 6.972854 6.151530 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.634784 6.767557 0.000000 19 C 1.383907 2.789598 7.992101 0.000000 20 C 2.756228 1.392130 8.107006 2.428115 0.000000 21 C 3.402600 4.184851 6.871086 4.129550 4.804620 22 C 6.652767 7.247261 1.368387 8.008433 8.521726 23 C 2.362364 2.386022 8.617319 1.386672 1.385383 24 C 7.911410 7.745872 1.475047 9.258595 9.117026 25 C 4.534744 4.152848 7.385253 5.131161 4.785200 26 C 9.126268 9.106657 2.508024 10.487708 10.473743 27 C 8.100022 7.516489 2.484482 9.396015 8.888723 28 C 10.322352 10.101145 3.778898 11.675171 11.479556 29 C 9.423558 8.688061 3.763899 10.701176 10.047562 30 C 10.454800 9.913669 4.266649 11.771450 11.286283 31 C 11.808811 11.139380 5.704549 13.109994 12.500596 32 H 2.766073 3.847364 4.314957 3.986234 4.812354 33 H 4.123164 4.470965 3.661028 5.449162 5.722545 34 H 2.941937 4.209912 4.682403 4.229708 5.209675 35 H 4.550426 3.773945 4.072067 5.566393 4.932703 36 H 3.379804 2.959412 5.335495 4.154857 3.803475 37 H 4.573613 4.590056 4.289792 5.531350 5.540835 38 H 3.962457 2.850668 4.918418 5.012230 4.164727 39 H 3.355144 1.083636 6.547196 3.873198 2.148269 40 H 2.153577 3.872235 8.656957 1.082684 3.413447 41 H 3.839270 2.167378 8.869554 3.400619 1.083205 42 H 3.336149 4.693458 7.096412 3.998021 5.204686 43 H 7.568395 8.282365 2.213758 8.915578 9.545276 44 H 5.408976 4.672091 8.125676 5.877827 5.187686 45 H 9.249605 9.498257 2.735427 10.614456 10.840275 46 H 7.331521 6.551545 2.673655 8.582547 7.912738 47 H 11.258275 11.134486 4.655109 12.620057 12.511600 48 H 9.762792 8.771994 4.633949 10.984688 10.096526 21 22 23 24 25 21 C 0.000000 22 C 6.838807 0.000000 23 C 4.756386 8.826560 0.000000 24 C 7.935983 2.536607 9.768552 0.000000 25 C 2.091640 7.702875 5.217582 8.164003 0.000000 26 C 9.019654 3.022338 11.072349 1.401398 9.329273 27 C 8.102235 3.766834 9.714423 1.400883 7.982260 28 C 10.096252 4.404154 12.175170 2.421992 10.203761 29 C 9.283231 4.948128 10.949263 2.422092 8.983949 30 C 10.214398 5.202876 12.118757 2.791739 10.046000 31 C 11.476871 6.616594 13.395762 4.229656 11.165130 32 H 4.769643 4.230353 4.839225 5.697246 5.924817 33 H 3.245562 3.817826 6.101949 4.694183 3.888759 34 H 2.642640 4.446234 5.187799 5.973817 4.134748 35 H 6.321468 4.870489 5.692966 4.864234 6.511043 36 H 5.984248 5.798385 4.301780 6.375706 6.461944 37 H 6.875027 4.677481 5.930373 5.330653 7.535832 38 H 3.770722 5.622563 5.056356 5.623918 3.250709 39 H 4.679910 7.217279 3.372181 7.354274 4.237053 40 H 4.581947 8.525233 2.163095 9.987344 5.830078 41 H 5.641205 9.388979 2.141594 9.781052 5.299109 42 H 1.081186 6.863246 4.882245 8.275347 3.152559 43 H 7.558677 1.079931 9.797258 2.941661 8.489012 44 H 3.136003 8.552047 5.751025 8.775867 1.080514 45 H 9.163865 2.726648 11.317426 2.162044 9.695368 46 H 7.457110 4.031384 8.803725 2.146765 7.220772 47 H 10.970521 5.067831 13.169757 3.406303 11.140357 48 H 9.612628 5.890393 11.101023 3.406751 9.088442 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385763 2.791392 0.000000 29 C 2.791056 1.386780 2.428701 0.000000 30 C 2.407458 2.407632 1.400248 1.399200 0.000000 31 C 3.721590 3.722181 2.455585 2.455116 1.437916 32 H 6.805414 6.152853 8.075670 7.531879 8.391884 33 H 5.793970 4.974064 6.893720 6.218468 7.075108 34 H 7.004477 6.441818 8.237039 7.763166 8.570208 35 H 6.184699 4.663338 7.125242 5.846751 6.979250 36 H 7.651415 6.350103 8.709231 7.585747 8.679470 37 H 6.461346 5.534580 7.555031 6.775364 7.690663 38 H 6.962705 5.268635 7.825763 6.358749 7.562019 39 H 8.745064 6.945767 9.631623 8.025411 9.311102 40 H 11.158250 10.231462 12.394075 11.563460 12.578623 41 H 11.162326 9.422290 12.094412 10.502066 11.793524 42 H 9.289269 8.602885 10.445449 9.838543 10.693856 43 H 2.915831 4.304334 4.246505 5.302462 5.276731 44 H 9.947866 8.450138 10.721555 9.342910 10.443882 45 H 1.084491 3.404089 2.133905 3.875422 3.386102 46 H 3.394547 1.083532 3.874847 2.148322 3.394217 47 H 2.149122 3.875455 1.084096 3.409443 2.157036 48 H 3.875231 2.150563 3.409330 1.084202 2.155571 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.400808 3.328655 0.000000 34 H 9.948943 2.561722 1.782501 0.000000 35 H 8.227828 3.061641 4.270750 4.700126 0.000000 36 H 9.964090 2.502124 4.748385 4.521419 1.777446 37 H 9.003261 2.487970 4.909420 4.831387 1.774742 38 H 8.742587 4.038741 2.568719 3.507329 3.451260 39 H 10.468095 4.301952 4.513871 4.670639 3.444756 40 H 13.943660 4.520845 6.127501 4.696106 6.452380 41 H 12.943701 5.786639 6.577091 6.217057 5.483997 42 H 12.003007 4.678381 3.636201 2.534514 6.707316 43 H 6.618760 5.166375 4.632643 5.208072 5.933091 44 H 11.474931 6.864969 4.778419 5.186551 7.124939 45 H 4.587305 6.825601 5.997886 7.008165 6.640110 46 H 4.600529 5.593201 4.470932 5.942183 3.822969 47 H 2.674482 8.950906 7.788131 9.076910 8.139956 48 H 2.673191 8.068385 6.704386 8.303157 6.075084 36 37 38 39 40 36 H 0.000000 37 H 1.773925 0.000000 38 H 3.964531 4.801582 0.000000 39 H 3.097209 4.633684 2.389005 0.000000 40 H 4.973710 6.199892 5.988073 4.955817 0.000000 41 H 4.461146 6.230693 4.723858 2.501634 4.297755 42 H 6.204783 6.991358 4.582094 5.345871 4.213198 43 H 6.842570 5.654552 6.600923 8.272238 9.366273 44 H 7.148836 8.296943 3.767692 4.597777 6.605419 45 H 7.951038 6.661117 7.482472 9.248828 11.197190 46 H 5.534214 4.945378 4.347675 5.924006 9.469615 47 H 9.689436 8.460528 8.859895 10.691176 13.301842 48 H 7.841337 7.199092 6.451501 8.004086 11.903513 41 42 43 44 45 41 H 0.000000 42 H 6.127455 0.000000 43 H 10.431395 7.514612 0.000000 44 H 5.501804 4.169017 9.341497 0.000000 45 H 11.600507 9.311762 2.266639 10.393268 0.000000 46 H 8.400483 8.025074 4.774356 7.657012 4.295509 47 H 13.147513 11.272932 4.702306 11.668662 2.461120 48 H 10.446419 10.258394 6.322361 9.332943 4.959564 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484415 4.302114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617289 0.0598152 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96706 -25.28555 -25.27379 -19.64732 -14.86412 Alpha occ. eigenvalues -- -14.80378 -14.77422 -14.77265 -14.76428 -10.65427 Alpha occ. eigenvalues -- -10.65003 -10.63690 -10.62755 -10.62712 -10.60809 Alpha occ. eigenvalues -- -10.60676 -10.60164 -10.60012 -10.59951 -10.59058 Alpha occ. eigenvalues -- -10.58497 -10.57943 -10.57862 -10.57783 -10.57388 Alpha occ. eigenvalues -- -10.57197 -10.57053 -10.56981 -10.56658 -10.56397 Alpha occ. eigenvalues -- -10.54062 -8.31330 -6.23299 -6.23077 -6.22897 Alpha occ. eigenvalues -- -1.38225 -1.37418 -1.21467 -1.16283 -1.08819 Alpha occ. eigenvalues -- -1.02521 -1.02422 -0.98716 -0.98510 -0.95982 Alpha occ. eigenvalues -- -0.92905 -0.90454 -0.89845 -0.87112 -0.86474 Alpha occ. eigenvalues -- -0.86384 -0.84251 -0.82201 -0.76500 -0.74384 Alpha occ. eigenvalues -- -0.72951 -0.72595 -0.72400 -0.71316 -0.69171 Alpha occ. eigenvalues -- -0.68475 -0.66904 -0.65414 -0.63881 -0.62874 Alpha occ. eigenvalues -- -0.62312 -0.61640 -0.60563 -0.59485 -0.57987 Alpha occ. eigenvalues -- -0.57556 -0.57115 -0.56562 -0.55468 -0.54614 Alpha occ. eigenvalues -- -0.53962 -0.53687 -0.52751 -0.52240 -0.51229 Alpha occ. eigenvalues -- -0.50977 -0.50706 -0.50350 -0.50064 -0.49322 Alpha occ. eigenvalues -- -0.48393 -0.47533 -0.47135 -0.46826 -0.46080 Alpha occ. eigenvalues -- -0.44859 -0.44843 -0.43870 -0.43383 -0.43082 Alpha occ. eigenvalues -- -0.42881 -0.42759 -0.42188 -0.41980 -0.41204 Alpha occ. eigenvalues -- -0.40239 -0.39657 -0.37305 -0.36500 -0.35686 Alpha occ. eigenvalues -- -0.35347 -0.34242 -0.34059 -0.33273 -0.32578 Alpha occ. eigenvalues -- -0.31869 -0.30431 -0.27888 Alpha virt. eigenvalues -- -0.03324 0.00481 0.01582 0.01939 0.02846 Alpha virt. eigenvalues -- 0.03986 0.05053 0.07769 0.07970 0.08787 Alpha virt. eigenvalues -- 0.12292 0.12790 0.13576 0.14454 0.15073 Alpha virt. eigenvalues -- 0.15849 0.16265 0.17133 0.17752 0.18475 Alpha virt. eigenvalues -- 0.18780 0.19140 0.19273 0.19790 0.20498 Alpha virt. eigenvalues -- 0.21093 0.21219 0.21480 0.22381 0.22902 Alpha virt. eigenvalues -- 0.23006 0.23626 0.24467 0.24703 0.25089 Alpha virt. eigenvalues -- 0.25621 0.26050 0.26525 0.27360 0.28812 Alpha virt. eigenvalues -- 0.29344 0.29583 0.29976 0.30979 0.31447 Alpha virt. eigenvalues -- 0.32898 0.33595 0.33905 0.34581 0.36292 Alpha virt. eigenvalues -- 0.36855 0.37156 0.38289 0.39422 0.40938 Alpha virt. eigenvalues -- 0.41707 0.42103 0.42955 0.44277 0.44694 Alpha virt. eigenvalues -- 0.47647 0.47878 0.48617 0.49704 0.52550 Alpha virt. eigenvalues -- 0.52929 0.54039 0.54169 0.54975 0.55873 Alpha virt. eigenvalues -- 0.56016 0.56245 0.56720 0.57234 0.58000 Alpha virt. eigenvalues -- 0.58342 0.58932 0.59161 0.59389 0.60412 Alpha virt. eigenvalues -- 0.60578 0.61513 0.61934 0.62511 0.62644 Alpha virt. eigenvalues -- 0.62910 0.63182 0.63735 0.63949 0.64458 Alpha virt. eigenvalues -- 0.65566 0.65683 0.66372 0.66539 0.67563 Alpha virt. eigenvalues -- 0.67875 0.69362 0.69775 0.69796 0.70250 Alpha virt. eigenvalues -- 0.70542 0.70851 0.71230 0.71527 0.72515 Alpha virt. eigenvalues -- 0.73275 0.74635 0.75287 0.76532 0.77073 Alpha virt. eigenvalues -- 0.77352 0.78262 0.78941 0.79571 0.80654 Alpha virt. eigenvalues -- 0.81142 0.82087 0.82771 0.83028 0.83321 Alpha virt. eigenvalues -- 0.83572 0.84168 0.84429 0.85113 0.85574 Alpha virt. eigenvalues -- 0.86473 0.87151 0.87452 0.87887 0.88275 Alpha virt. eigenvalues -- 0.88814 0.89094 0.89164 0.90238 0.90788 Alpha virt. eigenvalues -- 0.91288 0.91433 0.92384 0.92506 0.92832 Alpha virt. eigenvalues -- 0.93550 0.93979 0.94867 0.95119 0.95599 Alpha virt. eigenvalues -- 0.96556 0.97804 0.98026 0.99168 0.99829 Alpha virt. eigenvalues -- 1.00096 1.00916 1.02032 1.02492 1.03344 Alpha virt. eigenvalues -- 1.03920 1.04241 1.04962 1.05930 1.06932 Alpha virt. eigenvalues -- 1.08018 1.08676 1.09119 1.10894 1.12722 Alpha virt. eigenvalues -- 1.14088 1.15423 1.16475 1.17259 1.18467 Alpha virt. eigenvalues -- 1.19126 1.19907 1.20858 1.21126 1.21602 Alpha virt. eigenvalues -- 1.23056 1.23904 1.25443 1.27171 1.27363 Alpha virt. eigenvalues -- 1.27942 1.28724 1.29172 1.29988 1.31576 Alpha virt. eigenvalues -- 1.32080 1.32702 1.34383 1.35379 1.36692 Alpha virt. eigenvalues -- 1.37110 1.37832 1.38924 1.39622 1.41040 Alpha virt. eigenvalues -- 1.41651 1.42126 1.42396 1.43032 1.43367 Alpha virt. eigenvalues -- 1.43634 1.43756 1.44270 1.45141 1.45823 Alpha virt. eigenvalues -- 1.47715 1.48251 1.48820 1.49295 1.49324 Alpha virt. eigenvalues -- 1.50398 1.51576 1.52495 1.53849 1.54580 Alpha virt. eigenvalues -- 1.55787 1.56468 1.57196 1.57777 1.58506 Alpha virt. eigenvalues -- 1.61185 1.63431 1.65599 1.65964 1.67044 Alpha virt. eigenvalues -- 1.68174 1.70487 1.71476 1.72257 1.74250 Alpha virt. eigenvalues -- 1.76172 1.77037 1.78799 1.78865 1.79649 Alpha virt. eigenvalues -- 1.80708 1.80898 1.81876 1.82359 1.83877 Alpha virt. eigenvalues -- 1.84376 1.84843 1.85416 1.85796 1.86326 Alpha virt. eigenvalues -- 1.87414 1.87707 1.89106 1.89845 1.90357 Alpha virt. eigenvalues -- 1.91054 1.91502 1.92945 1.94519 1.95887 Alpha virt. eigenvalues -- 1.96059 1.96821 1.96931 1.97389 1.97611 Alpha virt. eigenvalues -- 1.98087 1.98412 1.99869 2.00207 2.00941 Alpha virt. eigenvalues -- 2.01161 2.01427 2.02769 2.03310 2.04327 Alpha virt. eigenvalues -- 2.05019 2.05272 2.05876 2.07900 2.09083 Alpha virt. eigenvalues -- 2.09179 2.09826 2.10375 2.10800 2.11852 Alpha virt. eigenvalues -- 2.12876 2.13549 2.14226 2.14548 2.15959 Alpha virt. eigenvalues -- 2.16473 2.16857 2.18839 2.19657 2.20163 Alpha virt. eigenvalues -- 2.21929 2.22327 2.24576 2.25098 2.26294 Alpha virt. eigenvalues -- 2.27105 2.28018 2.28356 2.28986 2.29509 Alpha virt. eigenvalues -- 2.30463 2.30653 2.31183 2.32125 2.32228 Alpha virt. eigenvalues -- 2.33240 2.34495 2.34559 2.36178 2.36493 Alpha virt. eigenvalues -- 2.38399 2.38541 2.38791 2.40389 2.41041 Alpha virt. eigenvalues -- 2.41990 2.42412 2.42973 2.43765 2.44220 Alpha virt. eigenvalues -- 2.44790 2.46630 2.47566 2.48142 2.49202 Alpha virt. eigenvalues -- 2.50281 2.51122 2.51779 2.52028 2.53074 Alpha virt. eigenvalues -- 2.53530 2.55257 2.55782 2.55990 2.57683 Alpha virt. eigenvalues -- 2.58687 2.59490 2.60030 2.60493 2.60706 Alpha virt. eigenvalues -- 2.61028 2.61388 2.62266 2.63573 2.64312 Alpha virt. eigenvalues -- 2.64691 2.66363 2.66777 2.67471 2.68062 Alpha virt. eigenvalues -- 2.68631 2.70233 2.70901 2.71222 2.71486 Alpha virt. eigenvalues -- 2.73856 2.74819 2.76549 2.77239 2.78154 Alpha virt. eigenvalues -- 2.78391 2.79592 2.81192 2.81811 2.84111 Alpha virt. eigenvalues -- 2.84815 2.85700 2.85841 2.87691 2.89667 Alpha virt. eigenvalues -- 2.90691 2.92369 2.92558 2.94267 2.96129 Alpha virt. eigenvalues -- 2.98299 2.98979 3.02675 3.05584 3.05979 Alpha virt. eigenvalues -- 3.06150 3.08500 3.10895 3.11406 3.13175 Alpha virt. eigenvalues -- 3.16386 3.18134 3.19662 3.20112 3.20177 Alpha virt. eigenvalues -- 3.22260 3.24193 3.26277 3.29800 3.30604 Alpha virt. eigenvalues -- 3.35449 3.35854 3.37547 3.39260 3.45309 Alpha virt. eigenvalues -- 3.45570 3.46418 3.47124 3.49833 3.51043 Alpha virt. eigenvalues -- 3.51862 3.55631 3.57593 3.77561 3.82051 Alpha virt. eigenvalues -- 3.82734 4.01181 4.04313 4.06799 4.09881 Alpha virt. eigenvalues -- 4.10315 4.11821 4.15095 4.16703 4.17038 Alpha virt. eigenvalues -- 4.18609 4.20005 4.24932 4.29415 4.33545 Alpha virt. eigenvalues -- 4.37940 4.38386 4.43031 4.43676 4.45121 Alpha virt. eigenvalues -- 4.45762 4.50079 4.53341 4.61761 4.64812 Alpha virt. eigenvalues -- 4.65358 4.77179 4.88060 4.91527 5.32236 Alpha virt. eigenvalues -- 5.76697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.317292 -0.000096 -0.000000 0.000093 0.000113 -0.089921 2 F -0.000096 9.115163 -0.000001 0.000016 -0.001445 -0.000001 3 F -0.000000 -0.000001 9.098896 0.000000 -0.000000 -0.000000 4 O 0.000093 0.000016 0.000000 8.253299 -0.004315 0.002712 5 N 0.000113 -0.001445 -0.000000 -0.004315 6.794105 0.000009 6 N -0.089921 -0.000001 -0.000000 0.002712 0.000009 6.900877 7 N -0.000002 -0.000006 -0.000000 -0.013049 0.261422 0.000002 8 N 0.000000 0.000022 -0.000000 -0.000009 -0.084252 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003971 0.001388 0.000000 0.226108 -0.043754 -0.003567 11 C -0.061517 -0.005773 -0.000000 -0.066403 0.003814 -0.064398 12 C 0.003843 -0.001194 -0.000000 -0.049616 0.232174 -0.002899 13 C -0.000240 -0.061461 0.000034 -0.061143 -0.016065 -0.000001 14 C 0.003361 0.000087 -0.000000 -0.002942 -0.000093 -0.006044 15 C 0.318973 0.000008 0.000000 -0.002544 0.000451 0.456033 16 C -0.000057 0.270371 0.003197 0.003057 0.000456 -0.000000 17 C 0.000004 0.002846 0.003132 -0.006715 0.000380 0.000003 18 C -0.083346 0.000000 0.000000 0.000315 -0.000005 0.437329 19 C -0.000001 -0.039578 -0.039199 -0.000048 0.000030 0.000000 20 C -0.000000 -0.000008 -0.042276 0.000923 0.000016 0.000000 21 C -0.000002 0.000689 0.000000 -0.000171 0.385653 -0.000000 22 C 0.323333 0.000000 0.000000 -0.000013 -0.000001 -0.118022 23 C -0.000000 0.002393 0.284538 -0.000016 0.000022 0.000000 24 C 0.003947 0.000000 -0.000000 0.000020 -0.000000 -0.070492 25 C 0.000000 -0.000001 0.000000 0.000165 -0.118570 -0.000000 26 C 0.000243 0.000000 0.000000 0.000000 0.000000 0.004791 27 C 0.000108 -0.000000 0.000000 -0.000082 0.000000 -0.008492 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 0.000733 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 -0.001140 0.010909 0.000000 0.003130 0.000017 0.003722 33 H -0.002115 0.000192 0.000000 -0.000392 -0.036881 0.001395 34 H 0.001807 0.008588 0.000000 0.003482 -0.032774 0.000176 35 H 0.000202 -0.000002 -0.000000 0.006695 -0.000002 0.007179 36 H -0.000159 0.000007 0.000000 -0.000353 -0.000001 0.000277 37 H 0.000837 -0.000000 0.000000 0.000197 0.000001 -0.000315 38 H 0.000005 0.000002 0.000000 0.292193 -0.006128 -0.000002 39 H -0.000000 -0.000019 -0.000021 0.016248 0.000042 -0.000000 40 H 0.000000 -0.000733 -0.001773 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001154 0.000003 -0.000001 0.000000 42 H -0.000000 0.001480 -0.000000 -0.000000 -0.041938 -0.000000 43 H -0.028841 0.000000 -0.000000 -0.000000 0.000000 0.003834 44 H 0.000000 -0.000000 0.000000 0.000003 0.004881 -0.000000 45 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000014 46 H 0.000097 -0.000000 -0.000000 0.000348 -0.000000 0.014253 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 -0.003971 -0.061517 0.003843 2 F -0.000006 0.000022 0.000000 0.001388 -0.005773 -0.001194 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013049 -0.000009 -0.000000 0.226108 -0.066403 -0.049616 5 N 0.261422 -0.084252 0.000000 -0.043754 0.003814 0.232174 6 N 0.000002 0.000000 -0.000000 -0.003567 -0.064398 -0.002899 7 N 6.846485 -0.069521 -0.000000 -0.000372 0.000070 -0.057876 8 N -0.069521 6.772851 0.000000 -0.000121 0.000000 0.005411 9 N -0.000000 0.000000 6.720643 -0.000000 0.000000 0.000000 10 C -0.000372 -0.000121 -0.000000 4.935195 0.355029 0.339328 11 C 0.000070 0.000000 0.000000 0.355029 5.122247 -0.054794 12 C -0.057876 0.005411 0.000000 0.339328 -0.054794 5.028576 13 C -0.001196 -0.000787 -0.000000 0.285051 -0.069088 -0.072421 14 C -0.000001 0.000000 -0.000000 -0.045624 0.357859 0.005485 15 C -0.000017 -0.000000 0.000000 -0.044442 0.319580 -0.008445 16 C 0.000080 -0.000305 0.000000 -0.047628 0.001208 -0.005070 17 C 0.000829 -0.000140 -0.000000 -0.041912 -0.003998 0.004118 18 C 0.000000 -0.000000 -0.000000 0.000308 0.004687 -0.000139 19 C -0.000002 -0.000035 0.000000 0.005352 0.000137 -0.000119 20 C -0.000096 0.000023 0.000000 0.005406 -0.000075 -0.000078 21 C -0.110501 0.507303 0.000000 -0.002393 -0.000006 -0.035813 22 C 0.000000 -0.000000 -0.000000 0.000062 0.002808 -0.000270 23 C 0.000007 -0.000003 0.000000 -0.000050 -0.000001 0.000000 24 C 0.000000 0.000000 0.000012 -0.000002 -0.000091 0.000009 25 C 0.470386 0.459434 0.000000 0.000493 0.000008 0.008222 26 C 0.000000 0.000000 -0.000099 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000097 -0.000001 -0.000017 0.000000 28 C -0.000000 -0.000000 0.000443 -0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000444 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.100435 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.899652 0.000000 0.000000 0.000000 32 H 0.000005 -0.000000 -0.000000 -0.033767 0.388290 -0.005040 33 H 0.000371 -0.000203 -0.000000 -0.037953 -0.008310 0.383594 34 H 0.003959 0.000255 0.000000 -0.028101 -0.001768 0.375571 35 H 0.000001 0.000000 -0.000000 -0.007810 -0.033140 0.000235 36 H 0.000000 -0.000000 0.000000 -0.007144 -0.033276 0.000057 37 H 0.000000 0.000000 0.000000 0.004687 -0.031649 -0.000070 38 H 0.042059 0.000210 -0.000000 -0.030935 0.006725 -0.007166 39 H -0.000057 -0.000002 -0.000000 -0.011774 -0.000112 0.000503 40 H 0.000000 -0.000000 0.000000 -0.000081 0.000002 0.000001 41 H -0.000001 0.000000 0.000000 -0.000094 0.000001 0.000001 42 H 0.002654 -0.026835 0.000000 -0.000021 0.000008 0.001513 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000032 0.000000 44 H -0.046397 -0.039612 -0.000000 0.000005 0.000000 -0.000130 45 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000001 -0.000056 -0.000000 47 H -0.000000 -0.000000 0.000543 0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000539 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000240 0.003361 0.318973 -0.000057 0.000004 -0.083346 2 F -0.061461 0.000087 0.000008 0.270371 0.002846 0.000000 3 F 0.000034 -0.000000 0.000000 0.003197 0.003132 0.000000 4 O -0.061143 -0.002942 -0.002544 0.003057 -0.006715 0.000315 5 N -0.016065 -0.000093 0.000451 0.000456 0.000380 -0.000005 6 N -0.000001 -0.006044 0.456033 -0.000000 0.000003 0.437329 7 N -0.001196 -0.000001 -0.000017 0.000080 0.000829 0.000000 8 N -0.000787 0.000000 -0.000000 -0.000305 -0.000140 -0.000000 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.285051 -0.045624 -0.044442 -0.047628 -0.041912 0.000308 11 C -0.069088 0.357859 0.319580 0.001208 -0.003998 0.004687 12 C -0.072421 0.005485 -0.008445 -0.005070 0.004118 -0.000139 13 C 5.221379 -0.012047 0.006074 0.446195 0.516531 0.000012 14 C -0.012047 4.963962 -0.054508 -0.000889 0.000384 0.000287 15 C 0.006074 -0.054508 5.133719 0.000133 -0.000139 -0.072488 16 C 0.446195 -0.000889 0.000133 4.617436 -0.019576 -0.000000 17 C 0.516531 0.000384 -0.000139 -0.019576 4.935741 -0.000000 18 C 0.000012 0.000287 -0.072488 -0.000000 -0.000000 4.710464 19 C -0.081027 -0.000043 -0.000000 0.468848 -0.037175 0.000000 20 C -0.043138 -0.000024 0.000002 -0.034321 0.463015 -0.000000 21 C 0.003132 -0.000000 -0.000006 0.003876 -0.000156 0.000000 22 C -0.000001 -0.000063 -0.069930 0.000000 -0.000000 0.525440 23 C -0.029261 0.000016 0.000000 -0.005498 -0.014256 0.000000 24 C 0.000000 -0.000010 0.013452 0.000000 -0.000000 0.341400 25 C 0.000897 0.000000 0.000000 0.000014 0.000830 -0.000000 26 C 0.000000 -0.000000 -0.000073 -0.000000 -0.000000 -0.048747 27 C -0.000000 -0.000006 -0.000163 0.000000 0.000000 -0.040639 28 C -0.000000 0.000000 0.000003 0.000000 0.000000 0.006552 29 C -0.000000 -0.000000 -0.000018 0.000000 0.000000 0.006698 30 C 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000589 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000003 32 H -0.011081 -0.032014 -0.036481 0.001306 0.000160 -0.000093 33 H 0.006131 -0.000159 0.003795 0.000127 -0.000084 0.001027 34 H -0.004155 -0.000039 0.000609 0.001386 -0.000471 -0.000012 35 H -0.000512 0.395090 -0.010110 -0.000015 0.000447 0.000105 36 H 0.007258 0.385910 0.005891 0.000600 0.001371 -0.000003 37 H 0.000069 0.389852 -0.002062 0.000036 0.000005 -0.000083 38 H -0.000096 -0.000076 -0.000046 0.000104 0.000639 -0.000001 39 H -0.037714 0.000370 -0.000023 0.004461 0.374043 -0.000000 40 H 0.005134 0.000000 -0.000000 -0.025682 -0.000178 -0.000000 41 H 0.003426 -0.000001 -0.000000 0.000298 -0.028602 -0.000000 42 H -0.000002 -0.000000 0.000001 -0.000114 -0.000008 -0.000000 43 H -0.000000 0.000001 0.002203 -0.000000 0.000000 -0.004876 44 H 0.000011 0.000000 -0.000000 0.000001 0.000015 0.000000 45 H 0.000000 0.000000 -0.000001 -0.000000 -0.000000 -0.010364 46 H 0.000000 0.000004 -0.000305 -0.000000 0.000000 -0.010369 47 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000162 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000158 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000002 0.323333 -0.000000 0.003947 2 F -0.039578 -0.000008 0.000689 0.000000 0.002393 0.000000 3 F -0.039199 -0.042276 0.000000 0.000000 0.284538 -0.000000 4 O -0.000048 0.000923 -0.000171 -0.000013 -0.000016 0.000020 5 N 0.000030 0.000016 0.385653 -0.000001 0.000022 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.118022 0.000000 -0.070492 7 N -0.000002 -0.000096 -0.110501 0.000000 0.000007 0.000000 8 N -0.000035 0.000023 0.507303 -0.000000 -0.000003 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000012 10 C 0.005352 0.005406 -0.002393 0.000062 -0.000050 -0.000002 11 C 0.000137 -0.000075 -0.000006 0.002808 -0.000001 -0.000091 12 C -0.000119 -0.000078 -0.035813 -0.000270 0.000000 0.000009 13 C -0.081027 -0.043138 0.003132 -0.000001 -0.029261 0.000000 14 C -0.000043 -0.000024 -0.000000 -0.000063 0.000016 -0.000010 15 C -0.000000 0.000002 -0.000006 -0.069930 0.000000 0.013452 16 C 0.468848 -0.034321 0.003876 0.000000 -0.005498 0.000000 17 C -0.037175 0.463015 -0.000156 -0.000000 -0.014256 -0.000000 18 C 0.000000 -0.000000 0.000000 0.525440 0.000000 0.341400 19 C 5.189948 -0.085950 0.000182 0.000000 0.472260 0.000000 20 C -0.085950 5.042423 0.000036 0.000000 0.521407 -0.000000 21 C 0.000182 0.000036 4.699838 0.000000 -0.000100 -0.000000 22 C 0.000000 0.000000 0.000000 5.429277 -0.000000 -0.075136 23 C 0.472260 0.521407 -0.000100 -0.000000 4.475676 -0.000000 24 C 0.000000 -0.000000 -0.000000 -0.075136 -0.000000 4.830534 25 C -0.000022 -0.000025 -0.124767 0.000000 -0.000001 0.000000 26 C 0.000000 -0.000000 0.000000 -0.018848 0.000000 0.550908 27 C -0.000000 0.000000 0.000000 0.012303 -0.000000 0.500713 28 C -0.000000 0.000000 0.000000 0.000202 -0.000000 -0.028937 29 C -0.000000 0.000000 0.000000 -0.000221 0.000000 -0.030833 30 C 0.000000 -0.000000 -0.000000 -0.000002 0.000000 -0.025114 31 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.001089 32 H 0.000172 0.000031 -0.000016 0.000088 -0.000024 0.000003 33 H 0.000003 0.000001 0.002128 -0.000088 -0.000000 -0.000016 34 H 0.000329 0.000005 -0.001806 -0.000064 -0.000007 0.000000 35 H 0.000002 0.000004 -0.000000 0.000028 -0.000000 -0.000029 36 H -0.000124 0.000004 0.000000 0.000002 -0.000007 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000053 -0.000000 0.000001 38 H 0.000006 -0.000067 0.000892 0.000001 -0.000006 -0.000001 39 H 0.000248 -0.026464 -0.000002 0.000000 0.002821 -0.000000 40 H 0.361476 0.005117 0.000009 0.000000 -0.026417 -0.000000 41 H 0.005388 0.372527 0.000000 0.000000 -0.032006 -0.000000 42 H -0.000039 0.000006 0.394181 -0.000000 -0.000003 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.364755 0.000000 -0.006478 44 H 0.000000 0.000001 0.005863 -0.000000 -0.000000 0.000000 45 H -0.000000 -0.000000 -0.000000 0.004737 0.000000 -0.034308 46 H 0.000000 -0.000000 -0.000000 0.000625 0.000000 -0.040301 47 H -0.000000 0.000000 -0.000000 0.000005 0.000000 0.002544 48 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 0.002767 25 26 27 28 29 30 1 S 0.000000 0.000243 0.000108 -0.000001 0.000016 -0.000001 2 F -0.000001 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 0.000165 0.000000 -0.000082 -0.000000 -0.000000 0.000000 5 N -0.118570 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.004791 -0.008492 -0.000116 0.000733 -0.000011 7 N 0.470386 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 N 0.459434 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N 0.000000 -0.000099 -0.000097 0.000443 0.000444 -0.100435 10 C 0.000493 -0.000000 -0.000001 -0.000000 0.000000 0.000000 11 C 0.000008 0.000003 -0.000017 -0.000000 -0.000000 0.000000 12 C 0.008222 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000897 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000006 0.000000 -0.000000 0.000000 15 C 0.000000 -0.000073 -0.000163 0.000003 -0.000018 0.000001 16 C 0.000014 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000830 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.048747 -0.040639 0.006552 0.006698 0.000589 19 C -0.000022 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000025 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.124767 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.018848 0.012303 0.000202 -0.000221 -0.000002 23 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.550908 0.500713 -0.028937 -0.030833 -0.025114 25 C 4.679217 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 4.940975 -0.063736 0.520427 -0.049395 -0.042109 27 C 0.000000 -0.063736 4.975046 -0.047881 0.499322 -0.039605 28 C 0.000000 0.520427 -0.047881 4.834701 -0.030194 0.540983 29 C -0.000000 -0.049395 0.499322 -0.030194 4.859341 0.537963 30 C -0.000000 -0.042109 -0.039605 0.540983 0.537963 4.919784 31 C 0.000000 0.004976 0.004599 -0.037573 -0.037879 0.242982 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000118 -0.000001 -0.000003 -0.000000 0.000000 0.000000 34 H -0.000294 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000009 -0.000000 0.000001 0.000000 36 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 38 H -0.000284 -0.000000 0.000001 0.000000 0.000000 -0.000000 39 H 0.000018 -0.000000 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 0.005272 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002667 -0.000185 0.000126 0.000003 -0.000001 44 H 0.405810 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 45 H -0.000000 0.373525 0.004361 -0.029657 0.000535 0.003332 46 H -0.000000 0.004328 0.377828 0.000473 -0.033211 0.003589 47 H 0.000000 -0.025367 0.000561 0.379472 0.003558 -0.039846 48 H 0.000000 0.000501 -0.025787 0.003632 0.380161 -0.040776 31 32 33 34 35 36 1 S -0.000000 -0.001140 -0.002115 0.001807 0.000202 -0.000159 2 F 0.000000 0.010909 0.000192 0.008588 -0.000002 0.000007 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003130 -0.000392 0.003482 0.006695 -0.000353 5 N -0.000000 0.000017 -0.036881 -0.032774 -0.000002 -0.000001 6 N -0.000000 0.003722 0.001395 0.000176 0.007179 0.000277 7 N -0.000000 0.000005 0.000371 0.003959 0.000001 0.000000 8 N -0.000000 -0.000000 -0.000203 0.000255 0.000000 -0.000000 9 N 0.899652 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.033767 -0.037953 -0.028101 -0.007810 -0.007144 11 C 0.000000 0.388290 -0.008310 -0.001768 -0.033140 -0.033276 12 C 0.000000 -0.005040 0.383594 0.375571 0.000235 0.000057 13 C -0.000000 -0.011081 0.006131 -0.004155 -0.000512 0.007258 14 C -0.000000 -0.032014 -0.000159 -0.000039 0.395090 0.385910 15 C 0.000000 -0.036481 0.003795 0.000609 -0.010110 0.005891 16 C 0.000000 0.001306 0.000127 0.001386 -0.000015 0.000600 17 C -0.000000 0.000160 -0.000084 -0.000471 0.000447 0.001371 18 C -0.000003 -0.000093 0.001027 -0.000012 0.000105 -0.000003 19 C 0.000000 0.000172 0.000003 0.000329 0.000002 -0.000124 20 C -0.000000 0.000031 0.000001 0.000005 0.000004 0.000004 21 C -0.000000 -0.000016 0.002128 -0.001806 -0.000000 0.000000 22 C -0.000000 0.000088 -0.000088 -0.000064 0.000028 0.000002 23 C 0.000000 -0.000024 -0.000000 -0.000007 -0.000000 -0.000007 24 C 0.001089 0.000003 -0.000016 0.000000 -0.000029 -0.000000 25 C 0.000000 0.000000 0.000118 -0.000294 -0.000000 -0.000000 26 C 0.004976 -0.000000 -0.000001 0.000000 -0.000000 -0.000000 27 C 0.004599 0.000000 -0.000003 0.000000 -0.000009 0.000000 28 C -0.037573 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 C -0.037879 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.242982 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.670924 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.563602 0.000203 0.002219 0.004354 -0.002924 33 H -0.000000 0.000203 0.519400 -0.019256 0.000012 0.000000 34 H -0.000000 0.002219 -0.019256 0.514146 -0.000001 -0.000003 35 H -0.000000 0.004354 0.000012 -0.000001 0.539355 -0.025969 36 H -0.000000 -0.002924 0.000000 -0.000003 -0.025969 0.561104 37 H 0.000000 -0.004130 0.000001 -0.000008 -0.026545 -0.025639 38 H 0.000000 -0.000177 0.000587 0.000077 -0.000158 -0.000054 39 H 0.000000 -0.000015 -0.000018 -0.000028 0.000062 0.000032 40 H 0.000000 0.000006 -0.000000 0.000000 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000002 42 H -0.000000 -0.000006 -0.000030 0.001346 0.000000 -0.000000 43 H 0.000000 -0.000002 -0.000006 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000004 -0.000000 -0.000000 45 H -0.000193 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000180 0.000000 0.000017 -0.000000 0.000145 -0.000000 47 H -0.004606 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.004732 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000837 0.000005 -0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000019 -0.000733 0.000001 0.001480 3 F 0.000000 0.000000 -0.000021 -0.001773 -0.001154 -0.000000 4 O 0.000197 0.292193 0.016248 0.000000 0.000003 -0.000000 5 N 0.000001 -0.006128 0.000042 0.000000 -0.000001 -0.041938 6 N -0.000315 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.042059 -0.000057 0.000000 -0.000001 0.002654 8 N 0.000000 0.000210 -0.000002 -0.000000 0.000000 -0.026835 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004687 -0.030935 -0.011774 -0.000081 -0.000094 -0.000021 11 C -0.031649 0.006725 -0.000112 0.000002 0.000001 0.000008 12 C -0.000070 -0.007166 0.000503 0.000001 0.000001 0.001513 13 C 0.000069 -0.000096 -0.037714 0.005134 0.003426 -0.000002 14 C 0.389852 -0.000076 0.000370 0.000000 -0.000001 -0.000000 15 C -0.002062 -0.000046 -0.000023 -0.000000 -0.000000 0.000001 16 C 0.000036 0.000104 0.004461 -0.025682 0.000298 -0.000114 17 C 0.000005 0.000639 0.374043 -0.000178 -0.028602 -0.000008 18 C -0.000083 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000248 0.361476 0.005388 -0.000039 20 C 0.000002 -0.000067 -0.026464 0.005117 0.372527 0.000006 21 C 0.000000 0.000892 -0.000002 0.000009 0.000000 0.394181 22 C -0.000053 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.002821 -0.026417 -0.032006 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000284 0.000018 -0.000000 0.000000 0.005272 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 -0.004130 -0.000177 -0.000015 0.000006 0.000000 -0.000006 33 H 0.000001 0.000587 -0.000018 -0.000000 -0.000000 -0.000030 34 H -0.000008 0.000077 -0.000028 0.000000 -0.000000 0.001346 35 H -0.026545 -0.000158 0.000062 0.000000 -0.000000 0.000000 36 H -0.025639 -0.000054 0.000032 -0.000001 -0.000002 -0.000000 37 H 0.556525 0.000004 0.000007 -0.000000 0.000000 0.000000 38 H 0.000004 0.341967 -0.000164 -0.000000 0.000002 -0.000013 39 H 0.000007 -0.000164 0.519782 0.000009 -0.004125 0.000000 40 H -0.000000 -0.000000 0.000009 0.502489 -0.000097 0.000018 41 H 0.000000 0.000002 -0.004125 -0.000097 0.518220 -0.000000 42 H 0.000000 -0.000013 0.000000 0.000018 -0.000000 0.461076 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 -0.000087 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 -0.028841 0.000000 0.000002 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 0.000348 -0.000000 -0.000000 5 N 0.000000 0.004881 0.000000 -0.000000 0.000000 0.000000 6 N 0.003834 -0.000000 0.000014 0.014253 0.000001 -0.000003 7 N 0.000000 -0.046397 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039612 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000543 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 0.002203 -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 -0.004876 0.000000 -0.010364 -0.010369 -0.000162 -0.000158 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 0.005863 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364755 -0.000000 0.004737 0.000625 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006478 0.000000 -0.034308 -0.040301 0.002544 0.002767 25 C 0.000000 0.405810 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002667 -0.000000 0.373525 0.004328 -0.025367 0.000501 27 C -0.000185 0.000000 0.004361 0.377828 0.000561 -0.025787 28 C 0.000126 -0.000000 -0.029657 0.000473 0.379472 0.003632 29 C 0.000003 -0.000000 0.000535 -0.033211 0.003558 0.380161 30 C -0.000001 -0.000000 0.003332 0.003589 -0.039846 -0.040776 31 C 0.000000 0.000000 -0.000193 -0.000180 -0.004606 -0.004732 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 -0.000087 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.461588 -0.000000 0.001517 -0.000008 -0.000000 0.000000 44 H -0.000000 0.493872 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001517 -0.000000 0.533013 -0.000123 -0.003960 0.000015 46 H -0.000008 -0.000000 -0.000123 0.523043 0.000014 -0.004038 47 H -0.000000 -0.000000 -0.003960 0.000014 0.514140 -0.000122 48 H 0.000000 0.000000 0.000015 -0.004038 -0.000122 0.515971 Mulliken charges: 1 1 S 0.297133 2 F -0.303843 3 F -0.305372 4 O -0.601195 5 N -0.297362 6 N -0.469056 7 N -0.329235 8 N -0.523685 9 N -0.521645 10 C 0.233103 11 C -0.127970 12 C -0.087506 13 C 0.000102 14 C -0.348082 15 C 0.040874 16 C 0.315962 17 C -0.151084 18 C 0.236275 19 C -0.221019 20 C -0.178425 21 C 0.271956 22 C -0.380956 23 C 0.348516 24 C 0.064350 25 C 0.213079 26 C -0.154968 27 C -0.148139 28 C -0.112653 29 C -0.107022 30 C 0.038676 31 C 0.260943 32 H 0.148693 33 H 0.186417 34 H 0.174828 35 H 0.150389 36 H 0.133144 37 H 0.138331 38 H 0.359931 39 H 0.161892 40 H 0.180701 41 H 0.166216 42 H 0.201542 43 H 0.203736 44 H 0.175794 45 H 0.157555 46 H 0.163827 47 H 0.173225 48 H 0.172029 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.297133 2 F -0.303843 3 F -0.305372 4 O -0.241265 5 N -0.297362 6 N -0.469056 7 N -0.329235 8 N -0.523685 9 N -0.521645 10 C 0.233103 11 C 0.020723 12 C 0.273740 13 C 0.000102 14 C 0.073781 15 C 0.040874 16 C 0.315962 17 C 0.010808 18 C 0.236275 19 C -0.040318 20 C -0.012209 21 C 0.473499 22 C -0.177220 23 C 0.348516 24 C 0.064350 25 C 0.388873 26 C 0.002587 27 C 0.015687 28 C 0.060572 29 C 0.065007 30 C 0.038676 31 C 0.260943 Electronic spatial extent (au): = 17395.5388 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8165 Y= -3.1624 Z= 5.3450 Tot= 7.8593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -253.1275 YY= -190.4625 ZZ= -165.6277 XY= -1.9825 XZ= 27.2424 YZ= -6.8982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0549 YY= 12.6101 ZZ= 37.4448 XY= -1.9825 XZ= 27.2424 YZ= -6.8982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -590.6866 YYY= 16.7551 ZZZ= -36.5167 XYY= 12.9421 XXY= -132.8573 XXZ= 230.6660 XZZ= -29.8796 YZZ= 13.9410 YYZ= -36.7348 XYZ= 22.7885 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25978.2205 YYYY= -2681.4192 ZZZZ= -1981.2297 XXXY= -333.6335 XXXZ= 1775.7444 YYYX= 489.8290 YYYZ= 20.4012 ZZZX= 95.4029 ZZZY= 109.7978 XXYY= -3856.2419 XXZZ= -3461.9053 YYZZ= -788.8328 XXYZ= 16.8506 YYXZ= 72.1051 ZZXY= 19.3488 N-N= 3.107590991791D+03 E-N=-1.041529674238D+04 KE= 1.782433749698D+03 IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 16 05:26:18 2023. Job cpu time: 2 days 3 hours 24 minutes 25.4 seconds. Elapsed time: 0 days 12 hours 52 minutes 8.4 seconds. File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 29 Scr= 1